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 2y3e_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAEGDYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 16 G C 0.000 174.848 174.900 -0.087 0.000 0.946 16 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 17 I N 0.540 120.905 120.570 -0.342 0.000 2.703 17 I HA 0.037 4.205 4.170 -0.004 0.000 0.259 17 I C 1.347 177.512 176.117 0.079 0.000 1.151 17 I CA 0.696 61.872 61.300 -0.208 0.000 1.470 17 I CB 0.120 37.764 38.000 -0.593 0.000 1.112 17 I HN 0.045 nan 8.210 nan 0.000 0.437 18 T N 2.036 116.555 114.554 -0.059 0.000 2.908 18 T HA 0.385 4.733 4.350 -0.004 0.000 0.301 18 T C 0.368 175.057 174.700 -0.018 0.000 1.019 18 T CA 0.919 62.998 62.100 -0.034 0.000 1.152 18 T CB 0.489 69.319 68.868 -0.064 0.000 0.966 18 T HN 0.677 nan 8.240 nan 0.000 0.540 19 G N 2.888 111.665 108.800 -0.039 0.000 2.278 19 G HA2 0.180 4.138 3.960 -0.004 0.000 0.265 19 G HA3 0.180 4.138 3.960 -0.004 0.000 0.265 19 G C -0.813 173.944 174.900 -0.238 0.000 1.329 19 G CA -0.850 44.156 45.100 -0.158 0.000 1.017 19 G HN 0.717 nan 8.290 nan 0.000 0.472 20 T N 0.429 114.721 114.554 -0.437 0.000 2.829 20 T HA 0.633 4.981 4.350 -0.004 0.000 0.282 20 T C -1.146 172.991 174.700 -0.938 0.000 0.990 20 T CA 0.211 61.959 62.100 -0.587 0.000 1.028 20 T CB 1.176 69.748 68.868 -0.493 0.000 0.951 20 T HN 0.495 nan 8.240 nan 0.000 0.460 21 W N 1.529 122.164 121.300 -1.109 0.000 2.936 21 W HA 0.602 5.264 4.660 0.003 0.000 0.338 21 W C -1.409 174.542 176.519 -0.947 0.000 1.121 21 W CA -0.962 55.791 57.345 -0.987 0.000 1.209 21 W CB 1.323 30.049 29.460 -1.222 0.000 1.420 21 W HN 0.576 nan 8.180 nan 0.000 0.516 22 Y N 2.591 122.985 120.300 0.155 0.000 2.361 22 Y HA 0.288 4.836 4.550 -0.004 0.000 0.337 22 Y C 0.512 176.567 175.900 0.259 0.000 0.965 22 Y CA -1.344 56.855 58.100 0.165 0.000 1.091 22 Y CB 1.069 39.553 38.460 0.040 0.000 1.182 22 Y HN 0.411 nan 8.280 nan 0.000 0.450 23 N N 1.522 120.383 118.700 0.268 0.000 2.405 23 N HA 0.014 4.752 4.740 -0.004 0.000 0.269 23 N C 1.057 176.573 175.510 0.011 0.000 1.249 23 N CA -0.519 52.429 53.050 -0.169 0.000 0.974 23 N CB 0.545 38.651 38.487 -0.635 0.000 1.204 23 N HN 0.701 nan 8.380 nan 0.000 0.565 24 Q N -0.005 119.780 119.800 -0.025 0.000 2.226 24 Q HA -0.096 4.242 4.340 -0.004 0.000 0.204 24 Q C 1.046 177.071 176.000 0.041 0.000 0.975 24 Q CA 1.530 57.351 55.803 0.029 0.000 0.866 24 Q CB -0.620 28.142 28.738 0.040 0.000 0.915 24 Q HN 0.747 nan 8.270 nan 0.000 0.440 25 L N 0.166 121.417 121.223 0.047 0.000 2.627 25 L HA 0.272 4.610 4.340 -0.004 0.000 0.232 25 L C 1.149 178.060 176.870 0.068 0.000 1.150 25 L CA 0.348 55.222 54.840 0.057 0.000 0.917 25 L CB -0.190 41.908 42.059 0.065 0.000 1.104 25 L HN 0.481 nan 8.230 nan 0.000 0.445 26 G N -0.832 108.017 108.800 0.083 0.000 2.176 26 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.253 26 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.253 26 G C 0.410 175.389 174.900 0.131 0.000 0.979 26 G CA 0.272 45.429 45.100 0.094 0.000 0.641 26 G HN 0.336 nan 8.290 nan 0.000 0.530 27 S N 0.515 116.302 115.700 0.145 0.000 2.573 27 S HA 0.547 5.015 4.470 -0.004 0.000 0.277 27 S C 0.402 175.045 174.600 0.072 0.000 1.346 27 S CA 0.839 59.112 58.200 0.122 0.000 1.034 27 S CB 1.259 64.598 63.200 0.232 0.000 0.879 27 S HN 0.490 nan 8.310 nan 0.000 0.528 28 T N 3.261 117.747 114.554 -0.114 0.000 2.881 28 T HA 0.623 4.971 4.350 -0.004 0.000 0.290 28 T C -0.851 173.618 174.700 -0.385 0.000 1.000 28 T CA -0.506 61.458 62.100 -0.227 0.000 0.978 28 T CB 0.542 69.341 68.868 -0.114 0.000 0.997 28 T HN 0.485 nan 8.240 nan 0.000 0.443 29 F N 1.556 121.215 119.950 -0.486 0.000 2.599 29 F HA 0.876 5.400 4.527 -0.004 0.000 0.311 29 F C -1.624 173.984 175.800 -0.319 0.000 1.076 29 F CA -1.560 56.173 58.000 -0.444 0.000 0.937 29 F CB 1.024 39.706 39.000 -0.530 0.000 1.282 29 F HN 0.388 nan 8.300 nan 0.000 0.460 30 I N 3.386 123.949 120.570 -0.012 0.000 2.530 30 I HA 0.735 4.902 4.170 -0.004 0.000 0.297 30 I C -1.123 175.021 176.117 0.046 0.000 1.011 30 I CA -1.365 59.903 61.300 -0.052 0.000 1.107 30 I CB 1.999 39.949 38.000 -0.084 0.000 1.285 30 I HN 0.693 nan 8.210 nan 0.000 0.436 31 V N 4.083 124.009 119.914 0.020 0.000 3.087 31 V HA 0.533 4.650 4.120 -0.004 0.000 0.306 31 V C -0.848 175.216 176.094 -0.049 0.000 1.187 31 V CA -0.080 62.198 62.300 -0.036 0.000 0.999 31 V CB 2.825 34.591 31.823 -0.096 0.000 1.049 31 V HN 0.812 nan 8.190 nan 0.000 0.431 32 T N 4.707 119.223 114.554 -0.064 0.000 2.797 32 T HA 0.723 5.071 4.350 -0.004 0.000 0.279 32 T C -0.259 174.401 174.700 -0.067 0.000 0.991 32 T CA 0.113 62.179 62.100 -0.057 0.000 0.979 32 T CB 1.449 70.296 68.868 -0.034 0.000 0.943 32 T HN 1.133 nan 8.240 nan 0.000 0.444 33 A N 2.846 125.605 122.820 -0.102 0.000 2.280 33 A HA 0.699 5.017 4.320 -0.004 0.000 0.320 33 A C 0.859 178.486 177.584 0.072 0.000 1.366 33 A CA -0.679 51.291 52.037 -0.112 0.000 0.938 33 A CB -0.092 18.578 19.000 -0.549 0.000 1.157 33 A HN 0.954 nan 8.150 nan 0.000 0.536 34 G N 0.736 109.636 108.800 0.166 0.000 2.544 34 G HA2 0.434 4.392 3.960 -0.004 0.000 0.242 34 G HA3 0.434 4.392 3.960 -0.004 0.000 0.242 34 G C 1.079 176.084 174.900 0.175 0.000 1.247 34 G CA 0.096 45.271 45.100 0.125 0.000 0.840 34 G HN 1.344 nan 8.290 nan 0.000 0.578 35 A N 0.416 123.292 122.820 0.094 0.000 2.178 35 A HA -0.051 4.267 4.320 -0.004 0.000 0.218 35 A C 1.936 179.531 177.584 0.017 0.000 1.157 35 A CA 1.905 53.987 52.037 0.075 0.000 0.689 35 A CB -0.216 18.809 19.000 0.040 0.000 0.787 35 A HN 0.758 nan 8.150 nan 0.000 0.465 36 D N -2.423 117.974 120.400 -0.006 0.000 2.216 36 D HA 0.205 4.843 4.640 -0.004 0.000 0.208 36 D C 1.250 177.444 176.300 -0.178 0.000 0.960 36 D CA 1.333 55.294 54.000 -0.065 0.000 0.861 36 D CB -0.274 40.505 40.800 -0.036 0.000 0.985 36 D HN 0.710 nan 8.370 nan 0.000 0.493 37 G N 0.192 108.856 108.800 -0.227 0.000 2.321 37 G HA2 0.122 4.080 3.960 -0.004 0.000 0.174 37 G HA3 0.122 4.080 3.960 -0.004 0.000 0.174 37 G C 0.220 175.055 174.900 -0.108 0.000 1.008 37 G CA 0.068 44.850 45.100 -0.530 0.000 0.739 37 G HN 0.642 nan 8.290 nan 0.000 0.502 38 A N 0.790 123.648 122.820 0.064 0.000 2.409 38 A HA 0.755 5.073 4.320 -0.004 0.000 0.262 38 A C 0.173 177.861 177.584 0.174 0.000 1.113 38 A CA 0.145 52.242 52.037 0.100 0.000 0.790 38 A CB 0.343 19.374 19.000 0.051 0.000 1.046 38 A HN 0.693 nan 8.150 nan 0.000 0.496 39 L N 2.922 124.215 121.223 0.117 0.000 2.313 39 L HA 0.622 4.959 4.340 -0.004 0.000 0.283 39 L C 0.079 176.934 176.870 -0.026 0.000 1.013 39 L CA -0.374 54.481 54.840 0.025 0.000 0.816 39 L CB 2.039 44.092 42.059 -0.010 0.000 1.236 39 L HN 0.870 nan 8.230 nan 0.000 0.419 40 T N -0.401 114.120 114.554 -0.055 0.000 2.971 40 T HA 0.881 5.229 4.350 -0.004 0.000 0.304 40 T C -0.229 174.427 174.700 -0.073 0.000 1.038 40 T CA -0.292 61.776 62.100 -0.054 0.000 1.007 40 T CB 2.410 71.263 68.868 -0.024 0.000 1.055 40 T HN 0.862 nan 8.240 nan 0.000 0.451 41 G N 0.682 109.436 108.800 -0.076 0.000 2.485 41 G HA2 0.561 4.519 3.960 -0.004 0.000 0.182 41 G HA3 0.561 4.519 3.960 -0.004 0.000 0.182 41 G C -1.260 173.622 174.900 -0.030 0.000 1.172 41 G CA -0.125 44.940 45.100 -0.057 0.000 0.996 41 G HN 0.923 nan 8.290 nan 0.000 0.496 42 T N -0.755 113.798 114.554 -0.001 0.000 2.906 42 T HA 0.636 4.984 4.350 -0.004 0.000 0.295 42 T C -2.175 172.607 174.700 0.136 0.000 1.061 42 T CA -0.297 61.841 62.100 0.063 0.000 1.000 42 T CB 1.542 70.442 68.868 0.054 0.000 1.103 42 T HN 0.638 nan 8.240 nan 0.000 0.486 43 Y N 2.149 122.502 120.300 0.089 0.000 2.373 43 Y HA 0.530 5.078 4.550 -0.003 0.000 0.336 43 Y C -0.395 175.688 175.900 0.304 0.000 0.979 43 Y CA -0.801 57.396 58.100 0.160 0.000 1.080 43 Y CB 1.474 39.977 38.460 0.072 0.000 1.190 43 Y HN 0.615 nan 8.280 nan 0.000 0.446 44 E N 4.193 124.446 120.200 0.088 0.000 2.113 44 E HA 0.332 4.679 4.350 -0.004 0.000 0.273 44 E C -1.160 175.560 176.600 0.200 0.000 0.924 44 E CA -0.449 56.091 56.400 0.233 0.000 0.764 44 E CB 1.082 30.853 29.700 0.118 0.000 1.104 44 E HN 0.548 nan 8.360 nan 0.000 0.406 45 S N 2.936 118.902 115.700 0.443 0.000 2.537 45 S HA 0.440 4.908 4.470 -0.004 0.000 0.275 45 S C 0.526 175.224 174.600 0.163 0.000 1.272 45 S CA 0.019 58.446 58.200 0.378 0.000 1.050 45 S CB 1.334 64.667 63.200 0.222 0.000 0.961 45 S HN 0.623 nan 8.310 nan 0.000 0.496 46 A N 3.952 126.849 122.820 0.129 0.000 2.275 46 A HA 0.456 4.773 4.320 -0.004 0.000 0.212 46 A C 0.588 178.183 177.584 0.019 0.000 1.201 46 A CA 0.367 52.444 52.037 0.068 0.000 0.843 46 A CB -0.362 18.681 19.000 0.073 0.000 0.873 46 A HN 1.199 nan 8.150 nan 0.000 0.492 47 V N -5.213 114.689 119.914 -0.020 0.000 3.102 47 V HA 0.926 5.044 4.120 -0.004 0.000 0.312 47 V C 0.373 176.353 176.094 -0.190 0.000 1.135 47 V CA -0.370 61.881 62.300 -0.082 0.000 1.022 47 V CB 0.735 32.514 31.823 -0.074 0.000 1.056 47 V HN 1.818 nan 8.190 nan 0.000 0.436 48 G N 1.811 110.501 108.800 -0.184 0.000 2.741 48 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.222 48 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.222 48 G C -0.282 174.488 174.900 -0.217 0.000 1.364 48 G CA 0.235 45.184 45.100 -0.252 0.000 0.866 48 G HN 1.730 nan 8.290 nan 0.000 0.555 49 N N 1.288 119.848 118.700 -0.235 0.000 2.895 49 N HA 0.569 5.307 4.740 -0.004 0.000 0.277 49 N C 0.130 175.560 175.510 -0.133 0.000 1.185 49 N CA 0.943 53.911 53.050 -0.137 0.000 1.106 49 N CB -0.450 37.983 38.487 -0.091 0.000 1.422 49 N HN 1.354 nan 8.380 nan 0.000 0.521 50 A N 1.711 124.480 122.820 -0.086 0.000 2.486 50 A HA 0.639 4.957 4.320 -0.004 0.000 0.300 50 A C -0.969 176.741 177.584 0.209 0.000 1.048 50 A CA -0.780 51.295 52.037 0.063 0.000 0.696 50 A CB 1.370 20.240 19.000 -0.215 0.000 1.278 50 A HN 0.487 nan 8.150 nan 0.000 0.405 51 E N 1.543 121.994 120.200 0.419 0.000 2.287 51 E HA 0.515 4.863 4.350 -0.004 0.000 0.274 51 E C 0.179 176.900 176.600 0.201 0.000 0.896 51 E CA 0.230 56.743 56.400 0.188 0.000 0.788 51 E CB 1.467 31.189 29.700 0.037 0.000 1.244 51 E HN 2.330 nan 8.360 nan 0.000 0.408 52 G N 3.800 112.663 108.800 0.106 0.000 2.568 52 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.222 52 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.222 52 G C -0.993 174.055 174.900 0.248 0.000 1.321 52 G CA -0.242 44.933 45.100 0.125 0.000 0.893 52 G HN 0.601 nan 8.290 nan 0.000 0.569 53 D N 0.221 120.720 120.400 0.166 0.000 2.210 53 D HA 0.620 5.257 4.640 -0.004 0.000 0.249 53 D C -0.550 175.791 176.300 0.069 0.000 1.062 53 D CA 0.409 54.523 54.000 0.190 0.000 0.891 53 D CB 1.053 41.920 40.800 0.112 0.000 1.186 53 D HN 0.317 nan 8.370 nan 0.000 0.432 54 Y N -0.094 120.328 120.300 0.203 0.000 2.446 54 Y HA 0.270 4.818 4.550 -0.002 0.000 0.345 54 Y C 0.359 176.283 175.900 0.040 0.000 0.984 54 Y CA -1.061 57.112 58.100 0.122 0.000 1.058 54 Y CB 1.378 39.905 38.460 0.113 0.000 1.220 54 Y HN 0.017 nan 8.280 nan 0.000 0.455 55 V N 4.871 124.852 119.914 0.112 0.000 2.655 55 V HA 0.123 4.241 4.120 -0.004 0.000 0.300 55 V C -0.199 175.899 176.094 0.006 0.000 1.044 55 V CA -0.068 62.255 62.300 0.039 0.000 1.095 55 V CB 0.260 32.087 31.823 0.007 0.000 0.952 55 V HN 0.568 nan 8.190 nan 0.000 0.485 56 L N 3.269 124.481 121.223 -0.020 0.000 2.381 56 L HA 0.983 5.321 4.340 -0.004 0.000 0.268 56 L C -0.514 176.326 176.870 -0.050 0.000 0.997 56 L CA -0.093 54.716 54.840 -0.051 0.000 0.818 56 L CB 2.305 44.278 42.059 -0.143 0.000 1.310 56 L HN 0.555 nan 8.230 nan 0.000 0.416 57 T N 1.224 115.778 114.554 -0.000 0.000 2.916 57 T HA 0.934 5.282 4.350 -0.004 0.000 0.305 57 T C -0.465 174.283 174.700 0.080 0.000 1.119 57 T CA 0.156 62.264 62.100 0.012 0.000 1.008 57 T CB 1.455 70.328 68.868 0.009 0.000 1.129 57 T HN 1.364 nan 8.240 nan 0.000 0.480 58 G N 2.579 111.429 108.800 0.084 0.000 2.561 58 G HA2 0.654 4.612 3.960 -0.004 0.000 0.310 58 G HA3 0.654 4.612 3.960 -0.004 0.000 0.310 58 G C -1.965 173.007 174.900 0.120 0.000 1.292 58 G CA -0.755 44.430 45.100 0.141 0.000 0.811 58 G HN 0.709 nan 8.290 nan 0.000 0.482 59 R N -1.022 119.565 120.500 0.145 0.000 2.795 59 R HA 0.651 4.989 4.340 -0.004 0.000 0.275 59 R C -1.527 174.897 176.300 0.208 0.000 0.981 59 R CA -0.680 55.493 56.100 0.123 0.000 0.917 59 R CB 1.719 32.048 30.300 0.050 0.000 1.202 59 R HN 0.870 nan 8.270 nan 0.000 0.469 60 Y N -2.114 118.200 120.300 0.024 0.000 2.588 60 Y HA 0.411 4.957 4.550 -0.006 0.000 0.343 60 Y C -0.846 175.064 175.900 0.017 0.000 1.065 60 Y CA -1.530 56.585 58.100 0.025 0.000 1.038 60 Y CB 1.210 39.670 38.460 0.000 0.000 1.297 60 Y HN 0.451 nan 8.280 nan 0.000 0.467 61 D N 1.626 122.042 120.400 0.028 0.000 2.344 61 D HA 0.106 4.744 4.640 -0.004 0.000 0.253 61 D C 0.750 176.985 176.300 -0.108 0.000 1.255 61 D CA 0.501 54.461 54.000 -0.067 0.000 0.894 61 D CB 0.936 41.766 40.800 0.051 0.000 1.067 61 D HN 0.700 nan 8.370 nan 0.000 0.492 62 S N 2.387 117.862 115.700 -0.375 0.000 2.603 62 S HA 0.219 4.686 4.470 -0.004 0.000 0.220 62 S C 0.740 175.330 174.600 -0.017 0.000 0.967 62 S CA -0.049 58.002 58.200 -0.249 0.000 0.920 62 S CB 0.175 63.138 63.200 -0.395 0.000 0.773 62 S HN 0.474 nan 8.310 nan 0.000 0.529 63 A N 2.469 125.284 122.820 -0.008 0.000 3.266 63 A HA 0.602 4.920 4.320 -0.004 0.000 0.310 63 A C -2.587 175.023 177.584 0.043 0.000 1.066 63 A CA -1.248 50.805 52.037 0.026 0.000 0.839 63 A CB 0.537 19.540 19.000 0.005 0.000 1.192 63 A HN 0.400 nan 8.150 nan 0.000 0.496 64 P HA 0.441 nan 4.420 nan 0.000 0.275 64 P C 0.306 177.648 177.300 0.070 0.000 1.266 64 P CA -0.120 63.032 63.100 0.086 0.000 0.793 64 P CB 0.745 32.523 31.700 0.131 0.000 1.074 65 A N 0.498 123.358 122.820 0.067 0.000 2.462 65 A HA 0.327 4.644 4.320 -0.004 0.000 0.243 65 A C 1.033 178.652 177.584 0.059 0.000 1.076 65 A CA 0.157 52.226 52.037 0.055 0.000 0.773 65 A CB -0.706 18.324 19.000 0.049 0.000 1.010 65 A HN 0.608 nan 8.150 nan 0.000 0.493 66 T N -1.003 113.580 114.554 0.049 0.000 3.284 66 T HA 0.275 4.622 4.350 -0.004 0.000 0.249 66 T C -0.140 174.585 174.700 0.042 0.000 0.944 66 T CA 0.259 62.388 62.100 0.048 0.000 0.919 66 T CB -0.404 68.489 68.868 0.042 0.000 1.089 66 T HN 0.661 nan 8.240 nan 0.000 0.576 67 D N -0.723 119.702 120.400 0.042 0.000 2.469 67 D HA 0.302 4.940 4.640 -0.004 0.000 0.215 67 D C 1.549 177.871 176.300 0.036 0.000 1.154 67 D CA 0.102 54.123 54.000 0.035 0.000 0.832 67 D CB -0.191 40.627 40.800 0.031 0.000 1.008 67 D HN 0.513 nan 8.370 nan 0.000 0.506 68 G N -0.055 108.771 108.800 0.044 0.000 2.238 68 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.217 68 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.217 68 G C 0.447 175.375 174.900 0.047 0.000 0.996 68 G CA 0.012 45.138 45.100 0.042 0.000 0.632 68 G HN 0.354 nan 8.290 nan 0.000 0.503 69 S N 1.181 116.912 115.700 0.051 0.000 2.566 69 S HA 0.470 4.938 4.470 -0.004 0.000 0.280 69 S C 1.296 175.943 174.600 0.078 0.000 1.343 69 S CA 0.343 58.578 58.200 0.057 0.000 1.036 69 S CB 0.907 64.141 63.200 0.056 0.000 0.866 69 S HN 1.298 nan 8.310 nan 0.000 0.526 70 G N 1.163 110.011 108.800 0.080 0.000 2.653 70 G HA2 0.378 4.336 3.960 -0.004 0.000 0.265 70 G HA3 0.378 4.336 3.960 -0.004 0.000 0.265 70 G C -0.593 174.404 174.900 0.162 0.000 1.237 70 G CA -0.468 44.699 45.100 0.112 0.000 0.946 70 G HN 0.598 nan 8.290 nan 0.000 0.522 71 T N 0.767 115.466 114.554 0.242 0.000 2.770 71 T HA 0.559 4.906 4.350 -0.004 0.000 0.297 71 T C 0.556 175.387 174.700 0.219 0.000 0.997 71 T CA 0.006 62.254 62.100 0.247 0.000 0.949 71 T CB 1.092 70.147 68.868 0.312 0.000 0.941 71 T HN 0.827 nan 8.240 nan 0.000 0.457 72 A N 3.996 126.917 122.820 0.168 0.000 2.498 72 A HA 0.601 4.919 4.320 -0.004 0.000 0.239 72 A C -0.144 177.549 177.584 0.182 0.000 1.068 72 A CA -0.102 52.023 52.037 0.147 0.000 0.766 72 A CB -0.361 18.700 19.000 0.102 0.000 1.003 72 A HN 0.784 nan 8.150 nan 0.000 0.497 73 L N -0.857 120.474 121.223 0.181 0.000 2.630 73 L HA 1.038 5.376 4.340 -0.004 0.000 0.258 73 L C -0.119 176.862 176.870 0.186 0.000 1.072 73 L CA -0.147 54.825 54.840 0.220 0.000 0.885 73 L CB 1.033 43.251 42.059 0.264 0.000 1.502 73 L HN 1.260 nan 8.230 nan 0.000 0.406 74 G N -1.318 107.617 108.800 0.225 0.000 2.702 74 G HA2 0.621 4.579 3.960 -0.004 0.000 0.296 74 G HA3 0.621 4.579 3.960 -0.004 0.000 0.296 74 G C -2.491 172.572 174.900 0.273 0.000 1.463 74 G CA -0.114 45.071 45.100 0.141 0.000 0.890 74 G HN 1.462 nan 8.290 nan 0.000 0.534 75 W N -0.117 121.209 121.300 0.042 0.000 3.137 75 W HA 0.801 5.463 4.660 0.003 0.000 0.324 75 W C -1.092 175.472 176.519 0.075 0.000 1.253 75 W CA -1.301 56.039 57.345 -0.008 0.000 1.183 75 W CB 1.089 30.453 29.460 -0.161 0.000 1.424 75 W HN 0.578 nan 8.180 nan 0.000 0.566 76 T N 2.048 116.738 114.554 0.227 0.000 2.841 76 T HA 0.619 4.967 4.350 -0.004 0.000 0.283 76 T C -1.346 173.394 174.700 0.066 0.000 1.000 76 T CA -0.622 61.529 62.100 0.086 0.000 0.977 76 T CB 1.757 70.625 68.868 0.000 0.000 0.979 76 T HN 0.425 nan 8.240 nan 0.000 0.446 77 V N 2.329 122.191 119.914 -0.087 0.000 2.444 77 V HA 0.718 4.836 4.120 -0.004 0.000 0.294 77 V C 0.033 175.699 176.094 -0.713 0.000 1.022 77 V CA -1.015 61.036 62.300 -0.416 0.000 0.850 77 V CB 1.517 32.907 31.823 -0.720 0.000 0.992 77 V HN 1.101 nan 8.190 nan 0.000 0.426 78 A N 4.014 126.552 122.820 -0.469 0.000 2.289 78 A HA 0.529 4.847 4.320 -0.004 0.000 0.298 78 A C -0.367 177.007 177.584 -0.351 0.000 1.208 78 A CA -0.413 51.404 52.037 -0.365 0.000 0.845 78 A CB 0.172 19.101 19.000 -0.118 0.000 1.125 78 A HN 0.958 nan 8.150 nan 0.000 0.517 79 W N 2.509 123.806 121.300 -0.004 0.000 2.564 79 W HA 0.273 4.929 4.660 -0.006 0.000 0.447 79 W C 0.831 177.464 176.519 0.190 0.000 0.701 79 W CA -0.042 57.262 57.345 -0.069 0.000 2.223 79 W CB 0.093 29.425 29.460 -0.213 0.000 0.990 79 W HN 0.605 nan 8.180 nan 0.000 0.698 80 K N 2.764 123.408 120.400 0.408 0.000 2.376 80 K HA 0.233 4.551 4.320 -0.004 0.000 0.257 80 K C -0.254 176.468 176.600 0.203 0.000 0.939 80 K CA -0.450 56.001 56.287 0.274 0.000 0.809 80 K CB 0.746 33.312 32.500 0.109 0.000 1.121 80 K HN 0.136 nan 8.250 nan 0.000 0.425 81 N N 1.736 120.460 118.700 0.040 0.000 3.574 81 N HA 0.096 4.834 4.740 -0.004 0.000 0.340 81 N C 0.086 175.492 175.510 -0.173 0.000 1.650 81 N CA -0.543 52.398 53.050 -0.182 0.000 0.762 81 N CB -0.161 38.007 38.487 -0.532 0.000 2.206 81 N HN 0.570 nan 8.380 nan 0.000 0.621 82 N N -1.032 117.479 118.700 -0.314 0.000 2.512 82 N HA -0.072 4.666 4.740 -0.004 0.000 0.183 82 N C 0.410 175.678 175.510 -0.404 0.000 1.073 82 N CA 1.058 53.875 53.050 -0.389 0.000 0.911 82 N CB -0.165 37.996 38.487 -0.544 0.000 0.964 82 N HN 0.441 nan 8.380 nan 0.000 0.447 83 Y N 0.649 120.909 120.300 -0.066 0.000 2.382 83 Y HA 0.348 4.896 4.550 -0.004 0.000 0.292 83 Y C 1.296 177.210 175.900 0.023 0.000 1.151 83 Y CA 0.132 58.221 58.100 -0.019 0.000 1.198 83 Y CB 0.323 38.773 38.460 -0.017 0.000 1.195 83 Y HN -0.123 nan 8.280 nan 0.000 0.530 84 R N -0.125 120.508 120.500 0.223 0.000 2.855 84 R HA 0.399 4.737 4.340 -0.004 0.000 0.266 84 R C -1.402 174.991 176.300 0.155 0.000 1.034 84 R CA -1.011 55.196 56.100 0.179 0.000 0.944 84 R CB 1.409 31.836 30.300 0.212 0.000 1.219 84 R HN -0.118 nan 8.270 nan 0.000 0.474 85 N N 0.212 118.933 118.700 0.036 0.000 2.609 85 N HA 0.226 4.964 4.740 -0.004 0.000 0.268 85 N C -0.626 174.703 175.510 -0.301 0.000 1.106 85 N CA -0.188 52.798 53.050 -0.108 0.000 0.823 85 N CB 1.814 40.160 38.487 -0.235 0.000 1.263 85 N HN 0.741 nan 8.380 nan 0.000 0.533 86 A N 1.889 124.669 122.820 -0.067 0.000 2.235 86 A HA 0.050 4.368 4.320 -0.004 0.000 0.208 86 A C 0.197 177.798 177.584 0.029 0.000 1.172 86 A CA 0.334 52.354 52.037 -0.029 0.000 0.786 86 A CB -0.613 18.385 19.000 -0.004 0.000 0.804 86 A HN 0.801 nan 8.150 nan 0.000 0.479 87 H N 0.108 119.254 119.070 0.126 0.000 2.692 87 H HA -0.150 4.403 4.556 -0.004 0.000 0.316 87 H C 0.226 175.611 175.328 0.095 0.000 1.176 87 H CA 0.917 57.020 56.048 0.093 0.000 1.142 87 H CB -2.191 27.605 29.762 0.057 0.000 1.475 87 H HN 0.801 nan 8.280 nan 0.000 0.423 88 S N -1.477 114.354 115.700 0.220 0.000 2.705 88 S HA 0.959 5.427 4.470 -0.004 0.000 0.280 88 S C -0.595 174.165 174.600 0.267 0.000 1.174 88 S CA -0.421 57.918 58.200 0.232 0.000 0.823 88 S CB 3.357 66.687 63.200 0.217 0.000 1.162 88 S HN 1.008 nan 8.310 nan 0.000 0.487 89 A N 0.506 123.454 122.820 0.213 0.000 2.555 89 A HA 0.724 5.042 4.320 -0.004 0.000 0.297 89 A C -0.729 176.851 177.584 -0.008 0.000 1.060 89 A CA -0.668 51.359 52.037 -0.016 0.000 0.710 89 A CB 1.279 20.228 19.000 -0.084 0.000 1.282 89 A HN 0.829 nan 8.150 nan 0.000 0.399 90 T N 2.178 116.651 114.554 -0.135 0.000 2.823 90 T HA 0.725 5.073 4.350 -0.004 0.000 0.279 90 T C 0.071 174.515 174.700 -0.426 0.000 0.998 90 T CA -0.013 61.885 62.100 -0.337 0.000 0.994 90 T CB 1.405 69.884 68.868 -0.648 0.000 0.960 90 T HN 1.106 nan 8.240 nan 0.000 0.448 91 T N 0.235 114.531 114.554 -0.429 0.000 2.792 91 T HA 0.549 4.897 4.350 -0.004 0.000 0.280 91 T C -0.872 173.553 174.700 -0.459 0.000 0.990 91 T CA -0.882 61.029 62.100 -0.315 0.000 0.960 91 T CB 0.950 69.719 68.868 -0.164 0.000 0.939 91 T HN 0.554 nan 8.240 nan 0.000 0.439 92 W N 2.109 123.021 121.300 -0.647 0.000 2.433 92 W HA 0.552 5.208 4.660 -0.006 0.000 0.315 92 W C 0.193 176.376 176.519 -0.560 0.000 1.087 92 W CA -0.850 56.069 57.345 -0.709 0.000 1.205 92 W CB 2.018 30.561 29.460 -1.529 0.000 1.288 92 W HN 0.715 nan 8.180 nan 0.000 0.504 93 S N 2.449 118.094 115.700 -0.093 0.000 2.659 93 S HA 0.834 5.302 4.470 -0.004 0.000 0.312 93 S C -0.155 174.467 174.600 0.036 0.000 1.114 93 S CA -0.076 58.104 58.200 -0.034 0.000 1.063 93 S CB 1.022 64.205 63.200 -0.028 0.000 0.996 93 S HN 0.735 nan 8.310 nan 0.000 0.478 94 G N 2.967 111.811 108.800 0.074 0.000 2.588 94 G HA2 0.579 4.537 3.960 -0.004 0.000 0.281 94 G HA3 0.579 4.537 3.960 -0.004 0.000 0.281 94 G C -2.006 172.980 174.900 0.142 0.000 1.223 94 G CA -0.685 44.488 45.100 0.122 0.000 0.871 94 G HN 0.865 nan 8.290 nan 0.000 0.492 95 Q N -1.291 118.605 119.800 0.159 0.000 2.379 95 Q HA 0.624 4.962 4.340 -0.004 0.000 0.278 95 Q C -1.897 174.214 176.000 0.186 0.000 1.068 95 Q CA -1.059 54.845 55.803 0.169 0.000 0.816 95 Q CB 2.670 31.487 28.738 0.132 0.000 1.387 95 Q HN 0.752 nan 8.270 nan 0.000 0.413 96 Y N 1.355 121.689 120.300 0.058 0.000 2.334 96 Y HA 0.617 5.163 4.550 -0.006 0.000 0.328 96 Y C -1.507 174.438 175.900 0.075 0.000 1.130 96 Y CA -0.604 57.510 58.100 0.025 0.000 1.163 96 Y CB 1.509 39.955 38.460 -0.024 0.000 1.207 96 Y HN 0.506 nan 8.280 nan 0.000 0.471 97 V N 6.644 126.215 119.914 -0.571 0.000 2.577 97 V HA 0.566 4.684 4.120 -0.004 0.000 0.303 97 V C 0.490 176.178 176.094 -0.676 0.000 1.042 97 V CA -0.430 61.599 62.300 -0.451 0.000 0.872 97 V CB 1.160 32.897 31.823 -0.143 0.000 0.998 97 V HN 1.105 nan 8.190 nan 0.000 0.423 98 G N 2.239 110.746 108.800 -0.488 0.000 2.535 98 G HA2 0.729 4.687 3.960 -0.004 0.000 0.282 98 G HA3 0.729 4.687 3.960 -0.004 0.000 0.282 98 G C 0.280 175.137 174.900 -0.071 0.000 1.350 98 G CA 0.187 45.151 45.100 -0.226 0.000 1.039 98 G HN 1.704 nan 8.290 nan 0.000 0.509 99 G N -2.686 106.117 108.800 0.005 0.000 2.525 99 G HA2 0.377 4.335 3.960 -0.004 0.000 0.685 99 G HA3 0.377 4.335 3.960 -0.004 0.000 0.685 99 G C 0.981 175.890 174.900 0.016 0.000 1.290 99 G CA 0.470 45.578 45.100 0.013 0.000 0.915 99 G HN 1.725 nan 8.290 nan 0.000 0.548 100 A N -0.402 122.426 122.820 0.014 0.000 1.903 100 A HA 0.011 4.329 4.320 -0.004 0.000 0.219 100 A C 1.533 179.126 177.584 0.014 0.000 1.191 100 A CA 2.421 54.465 52.037 0.011 0.000 0.638 100 A CB -0.453 18.553 19.000 0.009 0.000 0.823 100 A HN 0.916 nan 8.150 nan 0.000 0.451 101 E N 0.404 120.616 120.200 0.020 0.000 2.354 101 E HA 0.489 4.837 4.350 -0.004 0.000 0.252 101 E C -0.002 176.629 176.600 0.052 0.000 1.330 101 E CA -0.202 56.218 56.400 0.034 0.000 1.658 101 E CB 0.053 29.773 29.700 0.033 0.000 1.460 101 E HN 0.559 nan 8.360 nan 0.000 0.435 102 A N 2.928 125.781 122.820 0.056 0.000 2.565 102 A HA 0.140 4.458 4.320 -0.004 0.000 0.237 102 A C 0.464 178.194 177.584 0.243 0.000 1.053 102 A CA 0.292 52.384 52.037 0.092 0.000 0.755 102 A CB 0.110 19.189 19.000 0.131 0.000 0.980 102 A HN 0.558 nan 8.150 nan 0.000 0.506 103 R N 1.322 121.959 120.500 0.228 0.000 2.643 103 R HA 0.648 4.985 4.340 -0.004 0.000 0.269 103 R C -1.882 174.507 176.300 0.148 0.000 1.037 103 R CA -0.843 55.452 56.100 0.325 0.000 0.894 103 R CB 1.111 31.537 30.300 0.209 0.000 1.238 103 R HN 0.437 nan 8.270 nan 0.000 0.459 104 I N 2.679 123.326 120.570 0.128 0.000 2.328 104 I HA 0.253 4.421 4.170 -0.004 0.000 0.287 104 I C -0.540 175.768 176.117 0.318 0.000 1.012 104 I CA -0.962 60.396 61.300 0.097 0.000 1.195 104 I CB 1.461 39.387 38.000 -0.123 0.000 1.350 104 I HN 0.459 nan 8.210 nan 0.000 0.464 105 N N 5.295 124.140 118.700 0.241 0.000 2.434 105 N HA 0.377 5.115 4.740 -0.004 0.000 0.272 105 N C -0.206 175.467 175.510 0.272 0.000 1.040 105 N CA -0.095 53.105 53.050 0.250 0.000 0.956 105 N CB 1.988 40.570 38.487 0.158 0.000 1.108 105 N HN 0.620 nan 8.380 nan 0.000 0.481 106 T N -1.114 113.646 114.554 0.342 0.000 2.906 106 T HA 0.433 4.781 4.350 -0.004 0.000 0.295 106 T C -0.728 174.137 174.700 0.275 0.000 1.075 106 T CA -0.962 61.331 62.100 0.321 0.000 1.005 106 T CB 2.151 71.299 68.868 0.468 0.000 1.136 106 T HN 0.244 nan 8.240 nan 0.000 0.498 107 Q N 1.247 121.140 119.800 0.156 0.000 2.301 107 Q HA 0.501 4.839 4.340 -0.004 0.000 0.267 107 Q C -0.876 175.133 176.000 0.016 0.000 1.035 107 Q CA -0.852 54.972 55.803 0.036 0.000 0.856 107 Q CB 2.473 31.186 28.738 -0.042 0.000 1.337 107 Q HN 0.924 nan 8.270 nan 0.000 0.450 108 W N 0.978 122.169 121.300 -0.183 0.000 3.033 108 W HA 0.717 5.379 4.660 0.003 0.000 0.336 108 W C -2.141 174.165 176.519 -0.354 0.000 1.173 108 W CA -1.066 56.010 57.345 -0.449 0.000 1.185 108 W CB 0.841 29.768 29.460 -0.888 0.000 1.425 108 W HN 0.425 nan 8.180 nan 0.000 0.536 109 L N 4.079 125.305 121.223 0.006 0.000 2.376 109 L HA 0.394 4.731 4.340 -0.004 0.000 0.275 109 L C -0.870 176.038 176.870 0.064 0.000 0.987 109 L CA -0.984 53.867 54.840 0.018 0.000 0.828 109 L CB 1.873 43.888 42.059 -0.073 0.000 1.249 109 L HN 0.310 nan 8.230 nan 0.000 0.409 110 L N 3.271 124.606 121.223 0.187 0.000 2.301 110 L HA 0.530 4.868 4.340 -0.004 0.000 0.278 110 L C -0.250 176.648 176.870 0.047 0.000 1.022 110 L CA 0.303 55.195 54.840 0.087 0.000 0.854 110 L CB 1.304 43.416 42.059 0.088 0.000 1.226 110 L HN 0.466 nan 8.230 nan 0.000 0.429 111 T N 2.963 117.528 114.554 0.020 0.000 2.837 111 T HA 0.580 4.928 4.350 -0.004 0.000 0.285 111 T C 0.001 174.718 174.700 0.027 0.000 0.984 111 T CA -0.338 61.766 62.100 0.006 0.000 1.049 111 T CB 1.092 69.956 68.868 -0.007 0.000 0.947 111 T HN 0.660 nan 8.240 nan 0.000 0.472 112 S N 1.029 116.733 115.700 0.008 0.000 2.578 112 S HA 0.660 5.127 4.470 -0.004 0.000 0.301 112 S C 0.636 175.246 174.600 0.015 0.000 1.091 112 S CA -0.922 57.294 58.200 0.026 0.000 1.032 112 S CB 1.523 64.725 63.200 0.005 0.000 1.064 112 S HN 0.918 nan 8.310 nan 0.000 0.508 113 G N 1.907 110.731 108.800 0.039 0.000 2.365 113 G HA2 0.446 4.404 3.960 -0.004 0.000 0.249 113 G HA3 0.446 4.404 3.960 -0.004 0.000 0.249 113 G C 0.017 174.910 174.900 -0.011 0.000 1.288 113 G CA -0.147 44.962 45.100 0.014 0.000 0.887 113 G HN 0.701 nan 8.290 nan 0.000 0.524 114 T N -0.935 113.606 114.554 -0.021 0.000 2.896 114 T HA 0.706 5.054 4.350 -0.004 0.000 0.297 114 T C 0.542 175.232 174.700 -0.016 0.000 1.108 114 T CA -0.175 61.907 62.100 -0.030 0.000 1.004 114 T CB 1.491 70.327 68.868 -0.053 0.000 1.159 114 T HN 0.814 nan 8.240 nan 0.000 0.499 115 T N -1.108 113.440 114.554 -0.010 0.000 2.701 115 T HA 0.207 4.555 4.350 -0.004 0.000 0.303 115 T C 1.208 175.921 174.700 0.022 0.000 1.030 115 T CA 0.034 62.137 62.100 0.005 0.000 1.010 115 T CB 0.407 69.282 68.868 0.011 0.000 1.007 115 T HN 0.900 nan 8.240 nan 0.000 0.532 116 E N 0.462 120.680 120.200 0.030 0.000 2.085 116 E HA -0.188 4.160 4.350 -0.004 0.000 0.194 116 E C 2.361 179.011 176.600 0.083 0.000 0.994 116 E CA 1.166 57.594 56.400 0.047 0.000 0.801 116 E CB -0.668 29.054 29.700 0.037 0.000 0.743 116 E HN 0.797 nan 8.360 nan 0.000 0.453 117 A N 1.122 123.992 122.820 0.083 0.000 1.978 117 A HA -0.186 4.132 4.320 -0.004 0.000 0.220 117 A C 1.713 179.433 177.584 0.227 0.000 1.170 117 A CA 1.734 53.847 52.037 0.127 0.000 0.636 117 A CB -0.342 18.715 19.000 0.094 0.000 0.810 117 A HN 0.316 nan 8.150 nan 0.000 0.448 118 N N -0.774 118.007 118.700 0.135 0.000 2.205 118 N HA 0.231 4.969 4.740 -0.004 0.000 0.201 118 N C 1.510 176.953 175.510 -0.112 0.000 1.128 118 N CA 0.779 53.851 53.050 0.037 0.000 0.867 118 N CB -0.011 38.455 38.487 -0.035 0.000 0.996 118 N HN 0.415 nan 8.380 nan 0.000 0.503 119 A N 2.051 124.887 122.820 0.026 0.000 1.917 119 A HA -0.168 4.149 4.320 -0.004 0.000 0.219 119 A C 1.964 179.531 177.584 -0.029 0.000 1.182 119 A CA 1.373 53.409 52.037 -0.001 0.000 0.633 119 A CB -1.150 17.884 19.000 0.056 0.000 0.819 119 A HN 0.643 nan 8.150 nan 0.000 0.448 120 W N 1.337 122.635 121.300 -0.004 0.000 2.331 120 W HA -0.195 4.461 4.660 -0.007 0.000 0.291 120 W C 0.916 177.431 176.519 -0.007 0.000 1.214 120 W CA 1.414 58.755 57.345 -0.006 0.000 1.228 120 W CB -0.660 28.796 29.460 -0.007 0.000 1.135 120 W HN 0.517 nan 8.180 nan 0.000 0.537 121 K N 1.460 121.224 120.400 -1.060 0.000 2.681 121 K HA 0.270 4.588 4.320 -0.004 0.000 0.211 121 K C 1.273 177.577 176.600 -0.493 0.000 1.075 121 K CA 0.599 56.279 56.287 -1.013 0.000 1.141 121 K CB -0.039 31.434 32.500 -1.712 0.000 0.896 121 K HN 0.002 nan 8.250 nan 0.000 0.470 122 S N -0.410 115.113 115.700 -0.294 0.000 2.527 122 S HA -0.000 4.468 4.470 -0.004 0.000 0.222 122 S C 0.338 174.874 174.600 -0.108 0.000 0.985 122 S CA -0.072 58.027 58.200 -0.168 0.000 0.921 122 S CB -0.124 63.015 63.200 -0.101 0.000 0.772 122 S HN 0.225 nan 8.310 nan 0.000 0.529 123 T N 2.458 116.949 114.554 -0.106 0.000 2.840 123 T HA 0.584 4.932 4.350 -0.004 0.000 0.287 123 T C -0.674 173.993 174.700 -0.056 0.000 0.991 123 T CA -0.627 61.438 62.100 -0.058 0.000 0.964 123 T CB 1.557 70.396 68.868 -0.049 0.000 0.954 123 T HN 0.179 nan 8.240 nan 0.000 0.438 124 L N 2.713 123.936 121.223 -0.001 0.000 2.343 124 L HA 0.821 5.159 4.340 -0.004 0.000 0.275 124 L C -0.232 176.572 176.870 -0.111 0.000 1.056 124 L CA -1.068 53.778 54.840 0.009 0.000 0.804 124 L CB 1.612 43.775 42.059 0.173 0.000 1.203 124 L HN 0.343 nan 8.230 nan 0.000 0.440 125 V N 1.496 121.181 119.914 -0.382 0.000 2.709 125 V HA 0.953 5.071 4.120 -0.004 0.000 0.308 125 V C -0.211 175.157 176.094 -1.209 0.000 1.062 125 V CA 0.111 61.968 62.300 -0.738 0.000 0.901 125 V CB 1.771 33.355 31.823 -0.398 0.000 1.003 125 V HN 0.865 nan 8.190 nan 0.000 0.425 126 G N 4.095 111.649 108.800 -2.077 0.000 2.782 126 G HA2 0.743 4.701 3.960 -0.004 0.000 0.304 126 G HA3 0.743 4.701 3.960 -0.004 0.000 0.304 126 G C -1.572 172.641 174.900 -1.146 0.000 1.315 126 G CA -0.284 43.810 45.100 -1.676 0.000 0.791 126 G HN 1.449 nan 8.290 nan 0.000 0.519 127 H N -1.533 117.311 119.070 -0.376 0.000 2.954 127 H HA 0.765 5.319 4.556 -0.003 0.000 0.361 127 H C -1.939 173.577 175.328 0.313 0.000 1.122 127 H CA -0.919 55.127 56.048 -0.002 0.000 1.217 127 H CB 2.506 32.251 29.762 -0.028 0.000 1.776 127 H HN 0.289 nan 8.280 nan 0.000 0.533 128 D N 1.908 122.604 120.400 0.495 0.000 2.575 128 D HA 0.384 5.021 4.640 -0.004 0.000 0.236 128 D C -0.640 175.770 176.300 0.183 0.000 1.075 128 D CA -0.498 53.679 54.000 0.294 0.000 0.860 128 D CB 2.645 43.630 40.800 0.308 0.000 1.475 128 D HN 0.643 nan 8.370 nan 0.000 0.474 129 T N 1.896 116.453 114.554 0.005 0.000 2.809 129 T HA 0.439 4.787 4.350 -0.004 0.000 0.284 129 T C -0.378 174.299 174.700 -0.037 0.000 0.992 129 T CA -0.459 61.691 62.100 0.083 0.000 0.957 129 T CB 0.269 69.218 68.868 0.135 0.000 0.942 129 T HN 0.069 nan 8.240 nan 0.000 0.439 130 F N 2.440 122.580 119.950 0.316 0.000 2.422 130 F HA 0.635 5.157 4.527 -0.007 0.000 0.333 130 F C 1.227 177.319 175.800 0.486 0.000 1.095 130 F CA -0.663 57.562 58.000 0.375 0.000 1.038 130 F CB 1.729 40.948 39.000 0.365 0.000 1.156 130 F HN 0.526 nan 8.300 nan 0.000 0.483 131 T N -1.334 113.610 114.554 0.651 0.000 2.887 131 T HA 0.382 4.730 4.350 -0.004 0.000 0.292 131 T C 0.381 175.237 174.700 0.259 0.000 1.087 131 T CA -1.029 61.363 62.100 0.487 0.000 1.009 131 T CB 2.019 71.041 68.868 0.257 0.000 1.203 131 T HN 0.401 nan 8.240 nan 0.000 0.518 132 K N 0.032 120.376 120.400 -0.094 0.000 2.487 132 K HA 0.297 4.615 4.320 -0.004 0.000 0.192 132 K C 0.062 176.658 176.600 -0.008 0.000 1.027 132 K CA 0.181 56.264 56.287 -0.339 0.000 1.054 132 K CB -0.012 32.180 32.500 -0.513 0.000 0.824 132 K HN 0.466 nan 8.250 nan 0.000 0.510 133 V N 1.366 121.314 119.914 0.057 0.000 2.914 133 V HA 0.203 4.320 4.120 -0.004 0.000 0.314 133 V C -0.214 175.770 176.094 -0.184 0.000 1.084 133 V CA -1.134 61.125 62.300 -0.068 0.000 0.963 133 V CB 2.384 34.155 31.823 -0.086 0.000 1.025 133 V HN 0.013 nan 8.190 nan 0.000 0.432 134 K N 2.854 122.909 120.400 -0.575 0.000 2.326 134 K HA 0.347 4.664 4.320 -0.004 0.000 0.275 134 K C -2.161 174.322 176.600 -0.195 0.000 1.018 134 K CA -1.062 54.907 56.287 -0.530 0.000 0.962 134 K CB 0.063 32.179 32.500 -0.641 0.000 0.953 134 K HN 0.428 nan 8.250 nan 0.000 0.475 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 135 P CB 0.000 31.699 31.700 -0.002 0.000 0.726