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 2f01_1_A DATA FIRST_RESID 14 DATA SEQUENCE EAGITGTWYN QLGSTFIVTA GADGALTGTY ESAVGNAESR YVLTGRYDSA DATA SEQUENCE PATDGSGTAL GWTVAWKNNY RNAHSATTWS GQYVGGAEAR INTQWLLTSG DATA SEQUENCE TTEANAWKST LVGHDTFTKV K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.501 176.600 -0.165 0.000 1.382 14 E CA 0.000 56.277 56.400 -0.205 0.000 0.976 14 E CB 0.000 29.703 29.700 0.005 0.000 0.812 15 A N 1.176 123.946 122.820 -0.084 0.000 2.019 15 A HA 0.048 4.377 4.320 0.015 0.000 0.219 15 A C 2.046 179.585 177.584 -0.076 0.000 1.164 15 A CA 2.205 54.201 52.037 -0.068 0.000 0.644 15 A CB -1.113 17.869 19.000 -0.029 0.000 0.805 15 A HN 0.398 nan 8.150 nan 0.000 0.449 16 G N 0.193 108.934 108.800 -0.099 0.000 2.433 16 G HA2 -0.187 3.782 3.960 0.015 0.000 0.216 16 G HA3 -0.187 3.782 3.960 0.015 0.000 0.216 16 G C 1.513 176.311 174.900 -0.170 0.000 1.186 16 G CA 1.184 46.248 45.100 -0.059 0.000 0.779 16 G HN 0.467 nan 8.290 nan 0.000 0.543 17 I N 0.861 121.141 120.570 -0.482 0.000 2.353 17 I HA -0.048 4.131 4.170 0.015 0.000 0.248 17 I C 1.071 177.158 176.117 -0.050 0.000 1.119 17 I CA 0.378 61.463 61.300 -0.358 0.000 1.417 17 I CB -0.466 37.125 38.000 -0.682 0.000 1.078 17 I HN -0.031 nan 8.210 nan 0.000 0.421 18 T N 1.786 116.246 114.554 -0.157 0.000 2.867 18 T HA 0.403 4.762 4.350 0.015 0.000 0.297 18 T C 0.289 174.949 174.700 -0.066 0.000 0.989 18 T CA 0.756 62.779 62.100 -0.128 0.000 1.159 18 T CB 0.519 69.304 68.868 -0.139 0.000 0.928 18 T HN 0.665 nan 8.240 nan 0.000 0.538 19 G N 2.599 111.347 108.800 -0.087 0.000 2.339 19 G HA2 0.303 4.272 3.960 0.015 0.000 0.275 19 G HA3 0.303 4.272 3.960 0.015 0.000 0.275 19 G C -1.002 173.793 174.900 -0.176 0.000 1.323 19 G CA -0.908 44.093 45.100 -0.166 0.000 0.927 19 G HN 0.661 nan 8.290 nan 0.000 0.486 20 T N 0.510 114.898 114.554 -0.277 0.000 2.824 20 T HA 0.651 5.010 4.350 0.015 0.000 0.280 20 T C -1.274 173.267 174.700 -0.266 0.000 0.995 20 T CA 0.154 62.152 62.100 -0.170 0.000 1.009 20 T CB 1.034 69.833 68.868 -0.115 0.000 0.955 20 T HN 0.472 nan 8.240 nan 0.000 0.452 21 W N 2.381 123.667 121.300 -0.022 0.000 2.950 21 W HA 0.614 5.280 4.660 0.009 0.000 0.340 21 W C -0.833 175.891 176.519 0.341 0.000 1.139 21 W CA -1.177 56.270 57.345 0.170 0.000 1.188 21 W CB 1.047 30.628 29.460 0.201 0.000 1.426 21 W HN 0.748 nan 8.180 nan 0.000 0.531 22 Y N 0.957 121.531 120.300 0.456 0.000 2.562 22 Y HA 0.762 5.322 4.550 0.016 0.000 0.343 22 Y C -0.292 175.785 175.900 0.295 0.000 1.025 22 Y CA -1.316 56.985 58.100 0.336 0.000 1.082 22 Y CB 1.171 39.728 38.460 0.161 0.000 1.264 22 Y HN 0.502 nan 8.280 nan 0.000 0.478 23 N N 0.265 119.031 118.700 0.109 0.000 2.815 23 N HA 0.138 4.887 4.740 0.015 0.000 0.315 23 N C 0.622 176.135 175.510 0.005 0.000 1.320 23 N CA -0.594 52.296 53.050 -0.267 0.000 0.846 23 N CB 0.435 38.501 38.487 -0.701 0.000 1.344 23 N HN 0.808 nan 8.380 nan 0.000 0.593 24 Q N -0.158 119.609 119.800 -0.055 0.000 2.364 24 Q HA -0.012 4.337 4.340 0.015 0.000 0.207 24 Q C 1.105 177.158 176.000 0.089 0.000 0.970 24 Q CA 1.356 57.192 55.803 0.055 0.000 0.888 24 Q CB -0.688 28.066 28.738 0.026 0.000 0.951 24 Q HN 0.756 nan 8.270 nan 0.000 0.469 25 L N -0.108 121.162 121.223 0.079 0.000 2.492 25 L HA 0.184 4.532 4.340 0.015 0.000 0.223 25 L C 1.309 178.242 176.870 0.105 0.000 1.132 25 L CA 0.570 55.462 54.840 0.086 0.000 0.850 25 L CB -0.262 41.848 42.059 0.085 0.000 0.966 25 L HN 0.471 nan 8.230 nan 0.000 0.454 26 G N -0.642 108.249 108.800 0.152 0.000 2.141 26 G HA2 -0.251 3.718 3.960 0.015 0.000 0.231 26 G HA3 -0.251 3.718 3.960 0.015 0.000 0.231 26 G C 0.286 175.271 174.900 0.143 0.000 0.984 26 G CA 0.193 45.381 45.100 0.147 0.000 0.660 26 G HN 0.287 nan 8.290 nan 0.000 0.525 27 S N 0.201 115.998 115.700 0.162 0.000 2.593 27 S HA 0.617 5.096 4.470 0.015 0.000 0.269 27 S C 0.430 175.096 174.600 0.110 0.000 1.334 27 S CA 0.490 58.768 58.200 0.131 0.000 1.015 27 S CB 1.366 64.691 63.200 0.208 0.000 0.912 27 S HN 0.438 nan 8.310 nan 0.000 0.541 28 T N 2.789 117.321 114.554 -0.037 0.000 2.792 28 T HA 0.494 4.853 4.350 0.015 0.000 0.280 28 T C -1.206 173.393 174.700 -0.168 0.000 0.990 28 T CA -0.302 61.798 62.100 0.000 0.000 0.960 28 T CB 0.469 69.347 68.868 0.016 0.000 0.939 28 T HN 0.422 nan 8.240 nan 0.000 0.439 29 F N 4.727 124.548 119.950 -0.215 0.000 2.460 29 F HA 0.666 5.200 4.527 0.013 0.000 0.341 29 F C -1.401 174.324 175.800 -0.125 0.000 1.130 29 F CA -1.889 55.912 58.000 -0.331 0.000 0.962 29 F CB 0.491 39.204 39.000 -0.479 0.000 1.171 29 F HN 0.439 nan 8.300 nan 0.000 0.436 30 I N 7.426 127.835 120.570 -0.269 0.000 2.362 30 I HA 0.544 4.722 4.170 0.015 0.000 0.289 30 I C -1.027 174.810 176.117 -0.466 0.000 0.994 30 I CA -1.032 60.084 61.300 -0.308 0.000 1.158 30 I CB 1.718 39.630 38.000 -0.146 0.000 1.315 30 I HN 0.427 nan 8.210 nan 0.000 0.451 31 V N 5.262 124.847 119.914 -0.548 0.000 2.925 31 V HA 0.590 4.718 4.120 0.015 0.000 0.311 31 V C -0.649 175.243 176.094 -0.335 0.000 1.104 31 V CA -0.033 61.925 62.300 -0.569 0.000 0.954 31 V CB 2.795 33.987 31.823 -1.053 0.000 1.022 31 V HN 0.756 nan 8.190 nan 0.000 0.427 32 T N 5.089 119.490 114.554 -0.255 0.000 2.812 32 T HA 0.730 5.088 4.350 0.015 0.000 0.282 32 T C -0.366 174.226 174.700 -0.180 0.000 0.990 32 T CA 0.018 62.008 62.100 -0.183 0.000 0.960 32 T CB 1.439 70.237 68.868 -0.118 0.000 0.948 32 T HN 1.103 nan 8.240 nan 0.000 0.438 33 A N 2.710 125.404 122.820 -0.211 0.000 2.249 33 A HA 0.750 5.079 4.320 0.015 0.000 0.314 33 A C 0.706 178.282 177.584 -0.014 0.000 1.290 33 A CA -0.624 51.273 52.037 -0.232 0.000 0.893 33 A CB 0.251 18.866 19.000 -0.641 0.000 1.165 33 A HN 0.934 nan 8.150 nan 0.000 0.530 34 G N 0.400 109.279 108.800 0.132 0.000 2.476 34 G HA2 0.490 4.459 3.960 0.015 0.000 0.286 34 G HA3 0.490 4.459 3.960 0.015 0.000 0.286 34 G C 1.009 176.009 174.900 0.167 0.000 1.177 34 G CA 0.085 45.252 45.100 0.112 0.000 0.870 34 G HN 1.256 nan 8.290 nan 0.000 0.528 35 A N 0.564 123.436 122.820 0.087 0.000 2.070 35 A HA -0.058 4.271 4.320 0.015 0.000 0.220 35 A C 1.841 179.433 177.584 0.013 0.000 1.159 35 A CA 2.010 54.085 52.037 0.063 0.000 0.656 35 A CB -0.220 18.799 19.000 0.032 0.000 0.800 35 A HN 0.651 nan 8.150 nan 0.000 0.453 36 D N -2.164 118.238 120.400 0.003 0.000 2.349 36 D HA 0.249 4.897 4.640 0.015 0.000 0.224 36 D C 1.149 177.386 176.300 -0.105 0.000 1.029 36 D CA 0.926 54.904 54.000 -0.038 0.000 0.879 36 D CB -0.544 40.248 40.800 -0.014 0.000 0.906 36 D HN 0.775 nan 8.370 nan 0.000 0.528 37 G N -0.526 108.167 108.800 -0.178 0.000 2.176 37 G HA2 -0.110 3.859 3.960 0.015 0.000 0.232 37 G HA3 -0.110 3.859 3.960 0.015 0.000 0.232 37 G C 0.424 175.307 174.900 -0.029 0.000 0.986 37 G CA 0.056 44.898 45.100 -0.431 0.000 0.643 37 G HN 0.791 nan 8.290 nan 0.000 0.522 38 A N 0.142 123.036 122.820 0.122 0.000 2.354 38 A HA 0.776 5.105 4.320 0.015 0.000 0.269 38 A C 0.275 177.987 177.584 0.213 0.000 1.109 38 A CA 0.010 52.133 52.037 0.143 0.000 0.800 38 A CB 0.498 19.544 19.000 0.077 0.000 1.045 38 A HN 0.853 nan 8.150 nan 0.000 0.489 39 L N 1.485 122.797 121.223 0.149 0.000 2.341 39 L HA 0.651 5.000 4.340 0.015 0.000 0.278 39 L C 0.216 177.094 176.870 0.013 0.000 1.005 39 L CA -0.336 54.531 54.840 0.046 0.000 0.818 39 L CB 2.107 44.198 42.059 0.053 0.000 1.259 39 L HN 0.757 nan 8.230 nan 0.000 0.418 40 T N 1.322 115.845 114.554 -0.051 0.000 2.909 40 T HA 0.870 5.229 4.350 0.015 0.000 0.299 40 T C -0.331 174.308 174.700 -0.101 0.000 1.073 40 T CA 0.194 62.267 62.100 -0.044 0.000 0.999 40 T CB 1.950 70.804 68.868 -0.024 0.000 1.098 40 T HN 0.940 nan 8.240 nan 0.000 0.477 41 G N 1.638 110.394 108.800 -0.073 0.000 2.399 41 G HA2 0.497 4.466 3.960 0.015 0.000 0.256 41 G HA3 0.497 4.466 3.960 0.015 0.000 0.256 41 G C -0.765 174.121 174.900 -0.022 0.000 1.236 41 G CA 0.142 45.185 45.100 -0.095 0.000 0.914 41 G HN 1.274 nan 8.290 nan 0.000 0.482 42 T N -2.741 111.807 114.554 -0.010 0.000 2.903 42 T HA 0.705 5.063 4.350 0.015 0.000 0.299 42 T C -1.716 173.087 174.700 0.172 0.000 1.093 42 T CA -0.619 61.533 62.100 0.087 0.000 1.002 42 T CB 2.519 71.423 68.868 0.061 0.000 1.127 42 T HN 1.194 nan 8.240 nan 0.000 0.488 43 Y N 0.338 120.727 120.300 0.148 0.000 2.442 43 Y HA 0.620 5.178 4.550 0.014 0.000 0.344 43 Y C -0.572 175.540 175.900 0.353 0.000 0.976 43 Y CA -0.822 57.411 58.100 0.221 0.000 1.040 43 Y CB 2.130 40.685 38.460 0.159 0.000 1.228 43 Y HN 0.979 nan 8.280 nan 0.000 0.451 44 E N 3.548 123.868 120.200 0.201 0.000 2.216 44 E HA 0.376 4.735 4.350 0.015 0.000 0.260 44 E C -1.453 175.346 176.600 0.331 0.000 0.880 44 E CA -0.522 56.084 56.400 0.344 0.000 0.765 44 E CB 1.290 31.090 29.700 0.168 0.000 1.174 44 E HN 0.514 nan 8.360 nan 0.000 0.417 45 S N 2.939 118.962 115.700 0.538 0.000 2.525 45 S HA 0.442 4.921 4.470 0.015 0.000 0.278 45 S C 0.853 175.569 174.600 0.194 0.000 1.234 45 S CA 0.121 58.562 58.200 0.403 0.000 1.058 45 S CB 1.285 64.620 63.200 0.224 0.000 0.983 45 S HN 0.657 nan 8.310 nan 0.000 0.495 46 A N 4.126 127.033 122.820 0.145 0.000 2.119 46 A HA 0.298 4.627 4.320 0.015 0.000 0.217 46 A C 0.853 178.460 177.584 0.037 0.000 1.153 46 A CA 1.067 53.154 52.037 0.084 0.000 0.692 46 A CB -0.522 18.527 19.000 0.082 0.000 0.799 46 A HN 1.239 nan 8.150 nan 0.000 0.458 47 V N -5.836 114.078 119.914 0.001 0.000 3.141 47 V HA 0.889 5.018 4.120 0.015 0.000 0.312 47 V C 0.346 176.349 176.094 -0.152 0.000 1.157 47 V CA -0.402 61.864 62.300 -0.057 0.000 1.041 47 V CB 0.768 32.559 31.823 -0.054 0.000 1.071 47 V HN 1.895 nan 8.190 nan 0.000 0.441 48 G N 1.702 110.407 108.800 -0.158 0.000 2.681 48 G HA2 -0.200 3.768 3.960 0.015 0.000 0.220 48 G HA3 -0.200 3.768 3.960 0.015 0.000 0.220 48 G C -0.329 174.450 174.900 -0.201 0.000 1.353 48 G CA 0.192 45.152 45.100 -0.234 0.000 0.872 48 G HN 1.748 nan 8.290 nan 0.000 0.557 49 N N 1.424 119.973 118.700 -0.251 0.000 2.895 49 N HA 0.585 5.334 4.740 0.015 0.000 0.277 49 N C 0.055 175.485 175.510 -0.133 0.000 1.185 49 N CA 1.000 53.959 53.050 -0.153 0.000 1.106 49 N CB -0.494 37.913 38.487 -0.133 0.000 1.422 49 N HN 1.551 nan 8.380 nan 0.000 0.521 50 A N 2.007 124.803 122.820 -0.040 0.000 2.566 50 A HA 0.618 4.947 4.320 0.015 0.000 0.297 50 A C -1.232 176.500 177.584 0.247 0.000 1.059 50 A CA -0.847 51.269 52.037 0.132 0.000 0.691 50 A CB 1.146 20.082 19.000 -0.106 0.000 1.282 50 A HN 0.543 nan 8.150 nan 0.000 0.401 51 E N 1.245 121.696 120.200 0.419 0.000 2.372 51 E HA 0.686 5.045 4.350 0.015 0.000 0.279 51 E C -0.146 176.570 176.600 0.194 0.000 0.946 51 E CA -0.137 56.407 56.400 0.240 0.000 0.769 51 E CB 1.615 31.389 29.700 0.124 0.000 1.230 51 E HN 1.946 nan 8.360 nan 0.000 0.442 52 S N 0.624 116.384 115.700 0.101 0.000 3.569 52 S HA -0.205 4.274 4.470 0.015 0.000 0.635 52 S C -0.532 174.111 174.600 0.071 0.000 2.396 52 S CA 0.593 58.796 58.200 0.004 0.000 2.612 52 S CB -0.290 62.824 63.200 -0.143 0.000 0.331 52 S HN 0.711 nan 8.310 nan 0.000 1.764 53 R N 0.158 120.649 120.500 -0.015 0.000 2.457 53 R HA 0.601 4.950 4.340 0.015 0.000 0.284 53 R C -1.137 175.090 176.300 -0.121 0.000 1.024 53 R CA -0.248 55.893 56.100 0.069 0.000 1.025 53 R CB 0.629 30.963 30.300 0.055 0.000 1.063 53 R HN 0.480 nan 8.270 nan 0.000 0.493 54 Y N -0.177 120.230 120.300 0.178 0.000 2.499 54 Y HA 0.251 4.810 4.550 0.014 0.000 0.347 54 Y C 0.136 176.068 175.900 0.053 0.000 0.987 54 Y CA -1.039 57.122 58.100 0.102 0.000 1.044 54 Y CB 1.525 39.998 38.460 0.022 0.000 1.245 54 Y HN 0.190 nan 8.280 nan 0.000 0.461 55 V N 4.610 124.612 119.914 0.146 0.000 2.673 55 V HA 0.123 4.252 4.120 0.015 0.000 0.303 55 V C -0.140 176.001 176.094 0.079 0.000 1.046 55 V CA -0.023 62.329 62.300 0.086 0.000 1.126 55 V CB 0.093 31.947 31.823 0.052 0.000 0.934 55 V HN 0.577 nan 8.190 nan 0.000 0.487 56 L N 3.237 124.508 121.223 0.079 0.000 2.354 56 L HA 1.060 5.409 4.340 0.015 0.000 0.264 56 L C -0.237 176.682 176.870 0.083 0.000 1.008 56 L CA -0.284 54.617 54.840 0.101 0.000 0.819 56 L CB 2.402 44.544 42.059 0.139 0.000 1.339 56 L HN 0.705 nan 8.230 nan 0.000 0.420 57 T N -1.052 113.578 114.554 0.126 0.000 2.916 57 T HA 0.970 5.329 4.350 0.015 0.000 0.305 57 T C -0.271 174.541 174.700 0.187 0.000 1.119 57 T CA -0.038 62.130 62.100 0.113 0.000 1.008 57 T CB 1.537 70.451 68.868 0.077 0.000 1.129 57 T HN 1.396 nan 8.240 nan 0.000 0.480 58 G N 1.238 110.145 108.800 0.179 0.000 2.570 58 G HA2 0.692 4.661 3.960 0.015 0.000 0.310 58 G HA3 0.692 4.661 3.960 0.015 0.000 0.310 58 G C -1.909 173.103 174.900 0.187 0.000 1.266 58 G CA -1.014 44.221 45.100 0.225 0.000 0.825 58 G HN 0.743 nan 8.290 nan 0.000 0.483 59 R N -1.097 119.530 120.500 0.211 0.000 2.740 59 R HA 0.607 4.956 4.340 0.015 0.000 0.273 59 R C -1.649 174.810 176.300 0.266 0.000 0.998 59 R CA -0.647 55.563 56.100 0.182 0.000 0.900 59 R CB 1.672 32.027 30.300 0.092 0.000 1.223 59 R HN 0.876 nan 8.270 nan 0.000 0.466 60 Y N -2.194 118.136 120.300 0.051 0.000 2.588 60 Y HA 0.443 5.000 4.550 0.012 0.000 0.343 60 Y C -0.659 175.261 175.900 0.035 0.000 1.065 60 Y CA -1.680 56.449 58.100 0.048 0.000 1.038 60 Y CB 0.962 39.436 38.460 0.023 0.000 1.297 60 Y HN 0.423 nan 8.280 nan 0.000 0.467 61 D N 1.468 121.859 120.400 -0.015 0.000 2.342 61 D HA 0.099 4.748 4.640 0.015 0.000 0.260 61 D C 0.713 176.900 176.300 -0.190 0.000 1.278 61 D CA 0.584 54.527 54.000 -0.095 0.000 0.910 61 D CB 0.764 41.587 40.800 0.037 0.000 1.079 61 D HN 0.689 nan 8.370 nan 0.000 0.496 62 S N 2.298 117.755 115.700 -0.404 0.000 2.603 62 S HA 0.226 4.705 4.470 0.015 0.000 0.220 62 S C 0.811 175.376 174.600 -0.058 0.000 0.967 62 S CA -0.113 57.901 58.200 -0.309 0.000 0.920 62 S CB 0.316 63.268 63.200 -0.414 0.000 0.773 62 S HN 0.449 nan 8.310 nan 0.000 0.529 63 A N 2.461 125.262 122.820 -0.032 0.000 3.370 63 A HA 0.573 4.902 4.320 0.015 0.000 0.295 63 A C -2.524 175.079 177.584 0.031 0.000 1.030 63 A CA -1.208 50.835 52.037 0.010 0.000 0.883 63 A CB 0.396 19.392 19.000 -0.007 0.000 1.191 63 A HN 0.388 nan 8.150 nan 0.000 0.507 64 P HA 0.451 nan 4.420 nan 0.000 0.275 64 P C 0.316 177.656 177.300 0.066 0.000 1.266 64 P CA -0.096 63.051 63.100 0.077 0.000 0.793 64 P CB 0.779 32.553 31.700 0.123 0.000 1.074 65 A N 0.435 123.293 122.820 0.064 0.000 2.407 65 A HA 0.355 4.684 4.320 0.015 0.000 0.248 65 A C 1.013 178.633 177.584 0.060 0.000 1.082 65 A CA 0.152 52.221 52.037 0.053 0.000 0.785 65 A CB -0.573 18.454 19.000 0.045 0.000 1.020 65 A HN 0.596 nan 8.150 nan 0.000 0.489 66 T N -1.256 113.327 114.554 0.049 0.000 3.176 66 T HA 0.167 4.526 4.350 0.015 0.000 0.263 66 T C 0.015 174.739 174.700 0.041 0.000 1.021 66 T CA 0.423 62.552 62.100 0.049 0.000 0.905 66 T CB -0.177 68.716 68.868 0.042 0.000 1.057 66 T HN 0.718 nan 8.240 nan 0.000 0.558 67 D N 0.761 121.184 120.400 0.039 0.000 2.388 67 D HA 0.317 4.966 4.640 0.015 0.000 0.221 67 D C 1.470 177.788 176.300 0.030 0.000 1.133 67 D CA -0.129 53.890 54.000 0.031 0.000 0.831 67 D CB -0.402 40.415 40.800 0.027 0.000 0.962 67 D HN 0.403 nan 8.370 nan 0.000 0.502 68 G N -0.561 108.260 108.800 0.035 0.000 2.144 68 G HA2 -0.225 3.744 3.960 0.015 0.000 0.218 68 G HA3 -0.225 3.744 3.960 0.015 0.000 0.218 68 G C 0.176 175.095 174.900 0.033 0.000 0.988 68 G CA 0.035 45.153 45.100 0.031 0.000 0.659 68 G HN 0.372 nan 8.290 nan 0.000 0.522 69 S N -0.036 115.689 115.700 0.042 0.000 2.632 69 S HA 0.688 5.167 4.470 0.015 0.000 0.271 69 S C 1.070 175.708 174.600 0.062 0.000 1.260 69 S CA 0.090 58.318 58.200 0.047 0.000 1.010 69 S CB 1.502 64.732 63.200 0.049 0.000 0.965 69 S HN 1.205 nan 8.310 nan 0.000 0.534 70 G N 0.703 109.542 108.800 0.065 0.000 2.634 70 G HA2 0.399 4.368 3.960 0.015 0.000 0.255 70 G HA3 0.399 4.368 3.960 0.015 0.000 0.255 70 G C -0.647 174.337 174.900 0.140 0.000 1.205 70 G CA -0.367 44.788 45.100 0.091 0.000 0.884 70 G HN 0.567 nan 8.290 nan 0.000 0.549 71 T N 0.838 115.523 114.554 0.219 0.000 2.743 71 T HA 0.549 4.908 4.350 0.015 0.000 0.292 71 T C 0.603 175.437 174.700 0.223 0.000 0.972 71 T CA -0.006 62.240 62.100 0.243 0.000 0.967 71 T CB 1.146 70.218 68.868 0.340 0.000 0.926 71 T HN 0.816 nan 8.240 nan 0.000 0.459 72 A N 3.955 126.877 122.820 0.171 0.000 2.407 72 A HA 0.675 5.004 4.320 0.015 0.000 0.248 72 A C -0.275 177.424 177.584 0.191 0.000 1.082 72 A CA -0.319 51.809 52.037 0.152 0.000 0.785 72 A CB -0.211 18.852 19.000 0.105 0.000 1.020 72 A HN 0.783 nan 8.150 nan 0.000 0.489 73 L N -1.168 120.170 121.223 0.193 0.000 2.720 73 L HA 1.014 5.363 4.340 0.015 0.000 0.261 73 L C -0.278 176.721 176.870 0.214 0.000 1.046 73 L CA -0.162 54.823 54.840 0.241 0.000 0.886 73 L CB 0.989 43.222 42.059 0.290 0.000 1.493 73 L HN 1.345 nan 8.230 nan 0.000 0.407 74 G N -1.095 107.861 108.800 0.260 0.000 2.646 74 G HA2 0.709 4.677 3.960 0.015 0.000 0.291 74 G HA3 0.709 4.677 3.960 0.015 0.000 0.291 74 G C -2.432 172.680 174.900 0.353 0.000 1.445 74 G CA -0.013 45.198 45.100 0.186 0.000 0.814 74 G HN 1.565 nan 8.290 nan 0.000 0.495 75 W N -0.647 120.709 121.300 0.093 0.000 3.074 75 W HA 0.796 5.464 4.660 0.012 0.000 0.332 75 W C -1.089 175.519 176.519 0.148 0.000 1.253 75 W CA -1.232 56.157 57.345 0.073 0.000 1.180 75 W CB 1.054 30.514 29.460 -0.000 0.000 1.445 75 W HN 0.604 nan 8.180 nan 0.000 0.573 76 T N 1.746 116.472 114.554 0.287 0.000 2.876 76 T HA 0.625 4.984 4.350 0.015 0.000 0.289 76 T C -1.416 173.372 174.700 0.145 0.000 1.014 76 T CA -0.647 61.537 62.100 0.139 0.000 0.986 76 T CB 1.864 70.760 68.868 0.047 0.000 1.021 76 T HN 0.438 nan 8.240 nan 0.000 0.458 77 V N 2.117 122.009 119.914 -0.036 0.000 2.487 77 V HA 0.737 4.866 4.120 0.015 0.000 0.298 77 V C 0.009 175.743 176.094 -0.600 0.000 1.028 77 V CA -0.992 61.083 62.300 -0.375 0.000 0.860 77 V CB 1.532 32.868 31.823 -0.812 0.000 0.991 77 V HN 1.111 nan 8.190 nan 0.000 0.427 78 A N 3.912 126.500 122.820 -0.385 0.000 2.301 78 A HA 0.553 4.882 4.320 0.015 0.000 0.298 78 A C -0.481 176.911 177.584 -0.320 0.000 1.185 78 A CA -0.417 51.446 52.037 -0.292 0.000 0.830 78 A CB 0.213 19.168 19.000 -0.075 0.000 1.112 78 A HN 0.950 nan 8.150 nan 0.000 0.508 79 W N 2.476 123.732 121.300 -0.073 0.000 2.136 79 W HA 0.308 4.977 4.660 0.014 0.000 0.436 79 W C 0.775 177.354 176.519 0.100 0.000 0.624 79 W CA 0.006 57.219 57.345 -0.219 0.000 2.276 79 W CB 0.129 29.395 29.460 -0.324 0.000 1.277 79 W HN 0.589 nan 8.180 nan 0.000 0.595 80 K N 2.693 123.320 120.400 0.379 0.000 2.426 80 K HA 0.224 4.553 4.320 0.015 0.000 0.254 80 K C -0.313 176.465 176.600 0.298 0.000 0.936 80 K CA -0.491 55.981 56.287 0.308 0.000 0.801 80 K CB 0.746 33.327 32.500 0.136 0.000 1.139 80 K HN 0.133 nan 8.250 nan 0.000 0.424 81 N N 1.546 120.335 118.700 0.149 0.000 3.343 81 N HA 0.148 4.897 4.740 0.015 0.000 0.330 81 N C -0.457 174.973 175.510 -0.134 0.000 1.560 81 N CA -0.802 52.202 53.050 -0.077 0.000 0.752 81 N CB 0.113 38.377 38.487 -0.370 0.000 1.863 81 N HN 0.537 nan 8.380 nan 0.000 0.636 82 N N -1.661 116.852 118.700 -0.312 0.000 2.434 82 N HA 0.136 4.885 4.740 0.015 0.000 0.196 82 N C -0.358 174.646 175.510 -0.843 0.000 1.183 82 N CA 0.256 52.977 53.050 -0.547 0.000 0.849 82 N CB -0.022 38.096 38.487 -0.614 0.000 0.992 82 N HN 0.389 nan 8.380 nan 0.000 0.460 83 Y N -0.611 119.664 120.300 -0.042 0.000 2.452 83 Y HA 0.370 4.929 4.550 0.014 0.000 0.262 83 Y C 0.644 176.553 175.900 0.015 0.000 1.089 83 Y CA -0.420 57.668 58.100 -0.019 0.000 1.262 83 Y CB 0.786 39.225 38.460 -0.035 0.000 1.236 83 Y HN -0.162 nan 8.280 nan 0.000 0.512 84 R N 0.515 121.100 120.500 0.141 0.000 2.663 84 R HA 0.364 4.713 4.340 0.015 0.000 0.267 84 R C -2.171 174.214 176.300 0.142 0.000 1.038 84 R CA -0.652 55.536 56.100 0.147 0.000 0.886 84 R CB 1.423 31.855 30.300 0.220 0.000 1.249 84 R HN -0.019 nan 8.270 nan 0.000 0.463 85 N N 1.357 120.078 118.700 0.036 0.000 2.480 85 N HA 0.376 5.124 4.740 0.015 0.000 0.289 85 N C -0.758 174.607 175.510 -0.242 0.000 1.073 85 N CA -0.085 52.915 53.050 -0.082 0.000 0.885 85 N CB 2.174 40.532 38.487 -0.215 0.000 1.421 85 N HN 0.665 nan 8.380 nan 0.000 0.503 86 A N 2.158 124.915 122.820 -0.106 0.000 2.275 86 A HA 0.152 4.481 4.320 0.015 0.000 0.212 86 A C -0.037 177.522 177.584 -0.042 0.000 1.201 86 A CA 0.185 52.170 52.037 -0.086 0.000 0.843 86 A CB -0.473 18.501 19.000 -0.044 0.000 0.873 86 A HN 0.807 nan 8.150 nan 0.000 0.492 87 H N -0.066 119.060 119.070 0.093 0.000 2.748 87 H HA -0.121 4.444 4.556 0.015 0.000 0.322 87 H C -0.429 174.936 175.328 0.061 0.000 1.208 87 H CA 0.854 56.941 56.048 0.065 0.000 1.151 87 H CB -2.104 27.679 29.762 0.035 0.000 1.505 87 H HN 0.437 nan 8.280 nan 0.000 0.429 88 S N -1.237 114.575 115.700 0.186 0.000 2.615 88 S HA 0.876 5.354 4.470 0.015 0.000 0.269 88 S C -0.695 174.058 174.600 0.255 0.000 1.161 88 S CA -0.304 58.003 58.200 0.179 0.000 0.817 88 S CB 2.883 66.160 63.200 0.128 0.000 1.131 88 S HN 0.745 nan 8.310 nan 0.000 0.467 89 A N 0.982 123.917 122.820 0.192 0.000 2.547 89 A HA 0.812 5.141 4.320 0.015 0.000 0.297 89 A C -0.920 176.680 177.584 0.026 0.000 1.056 89 A CA -0.622 51.438 52.037 0.039 0.000 0.688 89 A CB 1.588 20.566 19.000 -0.037 0.000 1.282 89 A HN 0.544 nan 8.150 nan 0.000 0.400 90 T N 1.985 116.486 114.554 -0.089 0.000 2.856 90 T HA 0.724 5.082 4.350 0.015 0.000 0.283 90 T C 0.029 174.491 174.700 -0.398 0.000 1.008 90 T CA -0.087 61.819 62.100 -0.322 0.000 0.997 90 T CB 1.457 69.921 68.868 -0.673 0.000 0.992 90 T HN 1.053 nan 8.240 nan 0.000 0.454 91 T N 0.064 114.386 114.554 -0.387 0.000 2.829 91 T HA 0.618 4.977 4.350 0.015 0.000 0.280 91 T C -0.996 173.460 174.700 -0.407 0.000 0.999 91 T CA -0.883 61.050 62.100 -0.278 0.000 0.983 91 T CB 1.157 69.941 68.868 -0.139 0.000 0.968 91 T HN 0.566 nan 8.240 nan 0.000 0.446 92 W N 1.699 122.626 121.300 -0.621 0.000 2.529 92 W HA 0.573 5.242 4.660 0.014 0.000 0.321 92 W C 0.038 176.229 176.519 -0.545 0.000 1.047 92 W CA -0.891 56.040 57.345 -0.690 0.000 1.216 92 W CB 2.217 30.796 29.460 -1.469 0.000 1.357 92 W HN 0.698 nan 8.180 nan 0.000 0.489 93 S N 1.893 117.549 115.700 -0.073 0.000 2.502 93 S HA 0.881 5.360 4.470 0.015 0.000 0.304 93 S C -0.096 174.526 174.600 0.036 0.000 1.097 93 S CA -0.026 58.161 58.200 -0.022 0.000 1.045 93 S CB 1.391 64.582 63.200 -0.016 0.000 1.019 93 S HN 0.758 nan 8.310 nan 0.000 0.481 94 G N 2.698 111.544 108.800 0.077 0.000 2.435 94 G HA2 0.520 4.489 3.960 0.015 0.000 0.296 94 G HA3 0.520 4.489 3.960 0.015 0.000 0.296 94 G C -2.156 172.829 174.900 0.141 0.000 1.240 94 G CA -0.672 44.498 45.100 0.115 0.000 0.872 94 G HN 0.866 nan 8.290 nan 0.000 0.480 95 Q N -1.228 118.666 119.800 0.157 0.000 2.379 95 Q HA 0.606 4.955 4.340 0.015 0.000 0.278 95 Q C -1.932 174.184 176.000 0.194 0.000 1.068 95 Q CA -1.050 54.855 55.803 0.170 0.000 0.816 95 Q CB 2.697 31.511 28.738 0.127 0.000 1.387 95 Q HN 0.726 nan 8.270 nan 0.000 0.413 96 Y N 1.759 122.110 120.300 0.085 0.000 2.313 96 Y HA 0.512 5.073 4.550 0.019 0.000 0.332 96 Y C -1.325 174.638 175.900 0.106 0.000 1.071 96 Y CA -0.514 57.630 58.100 0.074 0.000 1.169 96 Y CB 1.301 39.788 38.460 0.044 0.000 1.192 96 Y HN 0.497 nan 8.280 nan 0.000 0.487 97 V N 7.673 127.297 119.914 -0.484 0.000 2.350 97 V HA 0.514 4.642 4.120 0.015 0.000 0.285 97 V C 0.619 176.301 176.094 -0.687 0.000 1.014 97 V CA -0.328 61.734 62.300 -0.398 0.000 0.831 97 V CB 0.680 32.423 31.823 -0.133 0.000 1.000 97 V HN 1.062 nan 8.190 nan 0.000 0.433 98 G N 2.657 111.074 108.800 -0.638 0.000 2.525 98 G HA2 0.762 4.731 3.960 0.015 0.000 0.287 98 G HA3 0.762 4.731 3.960 0.015 0.000 0.287 98 G C 0.263 175.104 174.900 -0.100 0.000 1.350 98 G CA 0.101 44.965 45.100 -0.392 0.000 1.039 98 G HN 1.549 nan 8.290 nan 0.000 0.513 99 G N -2.714 106.095 108.800 0.015 0.000 2.525 99 G HA2 0.386 4.355 3.960 0.015 0.000 0.685 99 G HA3 0.386 4.355 3.960 0.015 0.000 0.685 99 G C 0.824 175.736 174.900 0.021 0.000 1.290 99 G CA 0.393 45.502 45.100 0.016 0.000 0.915 99 G HN 1.689 nan 8.290 nan 0.000 0.548 100 A N -0.687 122.141 122.820 0.014 0.000 2.119 100 A HA 0.374 4.703 4.320 0.015 0.000 0.217 100 A C 1.165 178.750 177.584 0.003 0.000 1.153 100 A CA 2.129 54.172 52.037 0.009 0.000 0.692 100 A CB -0.108 18.897 19.000 0.007 0.000 0.799 100 A HN 0.655 nan 8.150 nan 0.000 0.458 101 E N 0.193 120.397 120.200 0.007 0.000 3.167 101 E HA 0.496 4.855 4.350 0.015 0.000 0.212 101 E C -0.378 176.237 176.600 0.024 0.000 1.143 101 E CA -0.385 56.024 56.400 0.014 0.000 1.002 101 E CB 0.971 30.683 29.700 0.021 0.000 1.315 101 E HN 0.472 nan 8.360 nan 0.000 0.422 102 A N 2.516 125.352 122.820 0.027 0.000 2.462 102 A HA 0.436 4.764 4.320 0.015 0.000 0.243 102 A C 0.061 177.793 177.584 0.247 0.000 1.076 102 A CA -0.103 51.982 52.037 0.080 0.000 0.773 102 A CB 0.442 19.551 19.000 0.182 0.000 1.010 102 A HN 0.313 nan 8.150 nan 0.000 0.493 103 R N 0.899 121.554 120.500 0.259 0.000 2.725 103 R HA 0.577 4.926 4.340 0.015 0.000 0.277 103 R C -1.516 174.952 176.300 0.280 0.000 0.987 103 R CA -0.529 55.780 56.100 0.348 0.000 0.901 103 R CB 1.658 32.056 30.300 0.164 0.000 1.207 103 R HN 0.684 nan 8.270 nan 0.000 0.463 104 I N 2.499 123.234 120.570 0.276 0.000 2.382 104 I HA 0.279 4.458 4.170 0.015 0.000 0.286 104 I C -0.470 175.834 176.117 0.312 0.000 1.002 104 I CA -0.712 60.692 61.300 0.174 0.000 1.135 104 I CB 1.593 39.538 38.000 -0.093 0.000 1.288 104 I HN 0.195 nan 8.210 nan 0.000 0.448 105 N N 4.965 123.805 118.700 0.233 0.000 2.419 105 N HA 0.493 5.242 4.740 0.015 0.000 0.277 105 N C -0.437 175.212 175.510 0.233 0.000 1.006 105 N CA -0.289 52.892 53.050 0.218 0.000 0.923 105 N CB 2.134 40.701 38.487 0.133 0.000 1.140 105 N HN 0.639 nan 8.380 nan 0.000 0.488 106 T N -1.149 113.576 114.554 0.284 0.000 2.896 106 T HA 0.530 4.888 4.350 0.015 0.000 0.297 106 T C -0.593 174.238 174.700 0.219 0.000 1.108 106 T CA -0.857 61.411 62.100 0.281 0.000 1.004 106 T CB 2.063 71.207 68.868 0.459 0.000 1.159 106 T HN 0.295 nan 8.240 nan 0.000 0.499 107 Q N 0.841 120.712 119.800 0.117 0.000 2.348 107 Q HA 0.649 4.998 4.340 0.015 0.000 0.271 107 Q C -1.094 174.890 176.000 -0.027 0.000 1.067 107 Q CA -1.032 54.757 55.803 -0.024 0.000 0.839 107 Q CB 2.440 31.128 28.738 -0.084 0.000 1.354 107 Q HN 0.843 nan 8.270 nan 0.000 0.447 108 W N 1.310 122.495 121.300 -0.192 0.000 3.031 108 W HA 0.722 5.390 4.660 0.013 0.000 0.337 108 W C -2.184 174.136 176.519 -0.331 0.000 1.187 108 W CA -1.024 56.063 57.345 -0.430 0.000 1.166 108 W CB 0.724 29.639 29.460 -0.907 0.000 1.437 108 W HN 0.436 nan 8.180 nan 0.000 0.551 109 L N 3.613 124.872 121.223 0.059 0.000 2.376 109 L HA 0.399 4.747 4.340 0.015 0.000 0.275 109 L C -0.933 175.969 176.870 0.053 0.000 0.987 109 L CA -0.964 53.908 54.840 0.054 0.000 0.828 109 L CB 1.869 43.902 42.059 -0.043 0.000 1.249 109 L HN 0.294 nan 8.230 nan 0.000 0.409 110 L N 3.304 124.612 121.223 0.142 0.000 2.295 110 L HA 0.549 4.898 4.340 0.015 0.000 0.281 110 L C -0.341 176.534 176.870 0.009 0.000 1.018 110 L CA 0.313 55.161 54.840 0.013 0.000 0.841 110 L CB 1.497 43.533 42.059 -0.038 0.000 1.218 110 L HN 0.458 nan 8.230 nan 0.000 0.424 111 T N 3.240 117.792 114.554 -0.004 0.000 2.767 111 T HA 0.502 4.861 4.350 0.015 0.000 0.284 111 T C 0.008 174.710 174.700 0.005 0.000 0.973 111 T CA -0.350 61.745 62.100 -0.009 0.000 0.996 111 T CB 0.996 69.856 68.868 -0.012 0.000 0.927 111 T HN 0.651 nan 8.240 nan 0.000 0.456 112 S N 1.779 117.470 115.700 -0.015 0.000 2.541 112 S HA 0.587 5.066 4.470 0.015 0.000 0.283 112 S C 0.891 175.490 174.600 -0.002 0.000 1.196 112 S CA -0.898 57.302 58.200 0.000 0.000 1.062 112 S CB 1.222 64.405 63.200 -0.028 0.000 1.009 112 S HN 0.906 nan 8.310 nan 0.000 0.502 113 G N 2.054 110.871 108.800 0.027 0.000 2.340 113 G HA2 0.427 4.396 3.960 0.015 0.000 0.245 113 G HA3 0.427 4.396 3.960 0.015 0.000 0.245 113 G C 0.120 175.005 174.900 -0.027 0.000 1.294 113 G CA -0.138 44.963 45.100 0.002 0.000 0.896 113 G HN 0.729 nan 8.290 nan 0.000 0.522 114 T N -1.269 113.262 114.554 -0.040 0.000 2.865 114 T HA 0.713 5.072 4.350 0.015 0.000 0.294 114 T C 0.435 175.112 174.700 -0.039 0.000 1.119 114 T CA -0.156 61.913 62.100 -0.052 0.000 1.007 114 T CB 1.426 70.246 68.868 -0.081 0.000 1.225 114 T HN 0.867 nan 8.240 nan 0.000 0.515 115 T N -0.850 113.684 114.554 -0.033 0.000 2.766 115 T HA 0.308 4.667 4.350 0.015 0.000 0.295 115 T C 1.120 175.820 174.700 -0.001 0.000 1.024 115 T CA -0.302 61.789 62.100 -0.015 0.000 1.018 115 T CB 0.328 69.193 68.868 -0.005 0.000 1.002 115 T HN 0.730 nan 8.240 nan 0.000 0.532 116 E N 0.764 120.971 120.200 0.013 0.000 2.085 116 E HA -0.130 4.229 4.350 0.015 0.000 0.194 116 E C 2.441 179.078 176.600 0.062 0.000 0.994 116 E CA 1.198 57.616 56.400 0.030 0.000 0.801 116 E CB -0.441 29.274 29.700 0.026 0.000 0.743 116 E HN 0.815 nan 8.360 nan 0.000 0.453 117 A N 1.292 124.152 122.820 0.067 0.000 2.070 117 A HA -0.132 4.197 4.320 0.015 0.000 0.220 117 A C 1.587 179.286 177.584 0.191 0.000 1.159 117 A CA 1.116 53.224 52.037 0.119 0.000 0.656 117 A CB -0.098 18.957 19.000 0.091 0.000 0.800 117 A HN 0.112 nan 8.150 nan 0.000 0.453 118 N N -0.494 118.254 118.700 0.080 0.000 2.236 118 N HA 0.226 4.975 4.740 0.015 0.000 0.196 118 N C 1.378 176.768 175.510 -0.200 0.000 1.114 118 N CA 0.759 53.773 53.050 -0.060 0.000 0.859 118 N CB 0.142 38.569 38.487 -0.100 0.000 0.982 118 N HN 0.419 nan 8.380 nan 0.000 0.493 119 A N 1.122 123.925 122.820 -0.028 0.000 2.019 119 A HA -0.116 4.213 4.320 0.015 0.000 0.219 119 A C 1.899 179.458 177.584 -0.042 0.000 1.164 119 A CA 0.713 52.727 52.037 -0.038 0.000 0.644 119 A CB -0.883 18.134 19.000 0.028 0.000 0.805 119 A HN 0.622 nan 8.150 nan 0.000 0.449 120 W N 1.300 122.596 121.300 -0.006 0.000 2.392 120 W HA -0.119 4.550 4.660 0.014 0.000 0.279 120 W C 0.872 177.386 176.519 -0.008 0.000 1.225 120 W CA 1.244 58.584 57.345 -0.008 0.000 1.233 120 W CB -0.491 28.963 29.460 -0.008 0.000 1.122 120 W HN 0.502 nan 8.180 nan 0.000 0.561 121 K N 1.436 121.251 120.400 -0.975 0.000 2.576 121 K HA 0.237 4.566 4.320 0.015 0.000 0.209 121 K C 1.356 177.689 176.600 -0.445 0.000 1.049 121 K CA 0.614 56.353 56.287 -0.913 0.000 1.140 121 K CB -0.064 31.509 32.500 -1.544 0.000 0.871 121 K HN -0.023 nan 8.250 nan 0.000 0.479 122 S N -0.268 115.267 115.700 -0.275 0.000 2.461 122 S HA -0.017 4.462 4.470 0.015 0.000 0.228 122 S C 0.483 175.020 174.600 -0.105 0.000 1.005 122 S CA 0.139 58.242 58.200 -0.162 0.000 0.942 122 S CB -0.170 62.969 63.200 -0.101 0.000 0.776 122 S HN 0.226 nan 8.310 nan 0.000 0.514 123 T N 2.342 116.842 114.554 -0.090 0.000 2.840 123 T HA 0.595 4.954 4.350 0.015 0.000 0.287 123 T C -0.692 173.986 174.700 -0.036 0.000 0.991 123 T CA -0.614 61.459 62.100 -0.045 0.000 0.964 123 T CB 1.568 70.416 68.868 -0.033 0.000 0.954 123 T HN 0.174 nan 8.240 nan 0.000 0.438 124 L N 2.759 123.988 121.223 0.010 0.000 2.343 124 L HA 0.796 5.144 4.340 0.015 0.000 0.275 124 L C -0.117 176.748 176.870 -0.008 0.000 1.056 124 L CA -0.975 53.887 54.840 0.038 0.000 0.804 124 L CB 1.535 43.687 42.059 0.155 0.000 1.203 124 L HN 0.339 nan 8.230 nan 0.000 0.440 125 V N 1.474 121.246 119.914 -0.237 0.000 2.735 125 V HA 0.984 5.113 4.120 0.015 0.000 0.310 125 V C -0.152 175.312 176.094 -1.050 0.000 1.061 125 V CA 0.163 62.133 62.300 -0.550 0.000 0.913 125 V CB 1.769 33.399 31.823 -0.322 0.000 1.005 125 V HN 0.869 nan 8.190 nan 0.000 0.428 126 G N 3.882 111.580 108.800 -1.837 0.000 2.634 126 G HA2 0.664 4.633 3.960 0.015 0.000 0.309 126 G HA3 0.664 4.633 3.960 0.015 0.000 0.309 126 G C -1.619 172.503 174.900 -1.298 0.000 1.299 126 G CA -0.195 43.921 45.100 -1.640 0.000 0.798 126 G HN 1.519 nan 8.290 nan 0.000 0.490 127 H N -1.347 117.331 119.070 -0.652 0.000 2.865 127 H HA 0.762 5.327 4.556 0.015 0.000 0.362 127 H C -1.987 173.452 175.328 0.185 0.000 1.114 127 H CA -0.970 54.964 56.048 -0.190 0.000 1.208 127 H CB 2.466 32.151 29.762 -0.129 0.000 1.727 127 H HN 0.288 nan 8.280 nan 0.000 0.534 128 D N 2.161 122.797 120.400 0.394 0.000 2.619 128 D HA 0.369 5.018 4.640 0.015 0.000 0.241 128 D C -0.589 175.776 176.300 0.109 0.000 1.087 128 D CA -0.532 53.608 54.000 0.233 0.000 0.851 128 D CB 2.369 43.337 40.800 0.280 0.000 1.474 128 D HN 0.635 nan 8.370 nan 0.000 0.478 129 T N 1.677 116.189 114.554 -0.071 0.000 2.779 129 T HA 0.482 4.840 4.350 0.015 0.000 0.280 129 T C -0.409 174.161 174.700 -0.217 0.000 0.987 129 T CA -0.459 61.633 62.100 -0.014 0.000 0.966 129 T CB 0.277 69.168 68.868 0.038 0.000 0.933 129 T HN 0.060 nan 8.240 nan 0.000 0.442 130 F N 1.624 121.656 119.950 0.136 0.000 2.443 130 F HA 0.496 5.031 4.527 0.012 0.000 0.335 130 F C 1.043 176.999 175.800 0.261 0.000 1.104 130 F CA -0.751 57.352 58.000 0.172 0.000 1.013 130 F CB 1.643 40.797 39.000 0.257 0.000 1.136 130 F HN 0.334 nan 8.300 nan 0.000 0.470 131 T N 3.033 117.685 114.554 0.163 0.000 2.797 131 T HA 0.255 4.614 4.350 0.015 0.000 0.279 131 T C -0.432 174.339 174.700 0.117 0.000 0.991 131 T CA -0.902 61.241 62.100 0.071 0.000 0.979 131 T CB 1.272 69.933 68.868 -0.346 0.000 0.943 131 T HN 0.426 nan 8.240 nan 0.000 0.444 132 K N 2.314 122.564 120.400 -0.250 0.000 2.249 132 K HA 0.460 4.789 4.320 0.015 0.000 0.280 132 K C -0.270 176.133 176.600 -0.329 0.000 1.033 132 K CA -0.578 55.184 56.287 -0.874 0.000 0.946 132 K CB 0.781 32.487 32.500 -1.323 0.000 1.005 132 K HN 0.436 nan 8.250 nan 0.000 0.469 133 V N 2.431 122.172 119.914 -0.288 0.000 2.383 133 V HA 0.767 4.896 4.120 0.015 0.000 0.275 133 V C -0.649 175.337 176.094 -0.179 0.000 1.036 133 V CA 0.192 62.416 62.300 -0.127 0.000 0.889 133 V CB 0.494 32.296 31.823 -0.034 0.000 0.985 133 V HN 0.936 nan 8.190 nan 0.000 0.459 134 K N 0.000 120.327 120.400 -0.121 0.000 2.780 134 K HA 0.000 4.329 4.320 0.015 0.000 0.191 134 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 134 K CB 0.000 nan 32.500 nan 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543