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 1swe_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 0.000 174.745 174.900 -0.258 0.000 0.946 16 G CA 0.000 45.013 45.100 -0.145 0.000 0.502 17 I N 2.032 122.347 120.570 -0.425 0.000 2.731 17 I HA 0.152 4.320 4.170 -0.004 0.000 0.260 17 I C 1.133 177.188 176.117 -0.102 0.000 1.138 17 I CA 0.680 61.778 61.300 -0.337 0.000 1.461 17 I CB 0.028 37.656 38.000 -0.620 0.000 1.128 17 I HN -0.008 nan 8.210 nan 0.000 0.438 18 T N 1.879 116.307 114.554 -0.211 0.000 2.933 18 T HA 0.386 4.734 4.350 -0.004 0.000 0.306 18 T C 0.339 174.945 174.700 -0.157 0.000 1.045 18 T CA 1.050 63.029 62.100 -0.201 0.000 1.143 18 T CB 0.394 69.152 68.868 -0.183 0.000 1.003 18 T HN 0.680 nan 8.240 nan 0.000 0.540 19 G N 2.422 111.095 108.800 -0.211 0.000 2.315 19 G HA2 0.137 4.095 3.960 -0.004 0.000 0.296 19 G HA3 0.137 4.095 3.960 -0.004 0.000 0.296 19 G C -0.766 173.933 174.900 -0.334 0.000 1.289 19 G CA -0.877 44.063 45.100 -0.266 0.000 0.996 19 G HN 0.733 nan 8.290 nan 0.000 0.487 20 T N 0.615 114.910 114.554 -0.433 0.000 2.795 20 T HA 0.634 4.982 4.350 -0.004 0.000 0.282 20 T C -1.120 173.161 174.700 -0.698 0.000 0.980 20 T CA 0.246 62.055 62.100 -0.485 0.000 1.012 20 T CB 0.830 69.466 68.868 -0.387 0.000 0.936 20 T HN 0.491 nan 8.240 nan 0.000 0.457 21 W N 2.040 122.941 121.300 -0.665 0.000 2.936 21 W HA 0.615 5.273 4.660 -0.003 0.000 0.338 21 W C -1.363 174.892 176.519 -0.439 0.000 1.121 21 W CA -0.950 56.149 57.345 -0.410 0.000 1.209 21 W CB 1.239 30.624 29.460 -0.125 0.000 1.420 21 W HN 0.560 nan 8.180 nan 0.000 0.516 22 Y N 2.386 122.995 120.300 0.515 0.000 2.409 22 Y HA 0.384 4.936 4.550 0.004 0.000 0.343 22 Y C 0.387 176.521 175.900 0.391 0.000 0.973 22 Y CA -1.264 57.067 58.100 0.384 0.000 1.064 22 Y CB 1.303 39.873 38.460 0.184 0.000 1.207 22 Y HN 0.402 nan 8.280 nan 0.000 0.452 23 N N 1.149 120.039 118.700 0.316 0.000 2.518 23 N HA 0.093 4.831 4.740 -0.004 0.000 0.284 23 N C 0.660 176.195 175.510 0.041 0.000 1.230 23 N CA -0.845 52.159 53.050 -0.076 0.000 0.941 23 N CB 0.828 38.909 38.487 -0.677 0.000 1.219 23 N HN 0.678 nan 8.380 nan 0.000 0.560 24 Q N 0.098 119.898 119.800 0.001 0.000 2.500 24 Q HA -0.010 4.327 4.340 -0.004 0.000 0.213 24 Q C 0.601 176.625 176.000 0.041 0.000 0.974 24 Q CA 1.231 57.057 55.803 0.038 0.000 0.918 24 Q CB -0.457 28.305 28.738 0.039 0.000 0.980 24 Q HN 0.760 nan 8.270 nan 0.000 0.505 25 L N -0.384 120.865 121.223 0.042 0.000 2.607 25 L HA 0.280 4.617 4.340 -0.004 0.000 0.228 25 L C 1.050 177.960 176.870 0.067 0.000 1.123 25 L CA 0.377 55.248 54.840 0.051 0.000 0.890 25 L CB 0.100 42.193 42.059 0.056 0.000 1.103 25 L HN 0.429 nan 8.230 nan 0.000 0.468 26 G N -0.110 108.743 108.800 0.089 0.000 2.136 26 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.242 26 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.242 26 G C 0.278 175.261 174.900 0.138 0.000 0.989 26 G CA 0.350 45.519 45.100 0.114 0.000 0.682 26 G HN 0.329 nan 8.290 nan 0.000 0.522 27 S N -0.235 115.552 115.700 0.144 0.000 2.600 27 S HA 0.618 5.086 4.470 -0.004 0.000 0.265 27 S C 0.436 175.077 174.600 0.069 0.000 1.325 27 S CA 0.404 58.672 58.200 0.114 0.000 1.002 27 S CB 1.493 64.814 63.200 0.202 0.000 0.921 27 S HN 0.438 nan 8.310 nan 0.000 0.554 28 T N 2.241 116.731 114.554 -0.106 0.000 2.841 28 T HA 0.533 4.880 4.350 -0.004 0.000 0.283 28 T C -1.341 173.133 174.700 -0.377 0.000 1.000 28 T CA -0.304 61.713 62.100 -0.139 0.000 0.977 28 T CB 0.606 69.441 68.868 -0.055 0.000 0.979 28 T HN 0.432 nan 8.240 nan 0.000 0.446 29 F N 4.143 123.789 119.950 -0.507 0.000 2.499 29 F HA 0.725 5.234 4.527 -0.029 0.000 0.333 29 F C -1.553 174.006 175.800 -0.402 0.000 1.138 29 F CA -1.866 55.784 58.000 -0.584 0.000 0.945 29 F CB 0.577 39.105 39.000 -0.786 0.000 1.181 29 F HN 0.412 nan 8.300 nan 0.000 0.435 30 I N 7.403 127.692 120.570 -0.467 0.000 2.448 30 I HA 0.426 4.594 4.170 -0.004 0.000 0.281 30 I C -1.163 174.631 176.117 -0.539 0.000 1.027 30 I CA -0.497 60.522 61.300 -0.468 0.000 1.111 30 I CB 1.629 39.470 38.000 -0.266 0.000 1.236 30 I HN 0.356 nan 8.210 nan 0.000 0.452 31 V N 2.972 122.478 119.914 -0.680 0.000 2.864 31 V HA 0.719 4.837 4.120 -0.004 0.000 0.314 31 V C -0.092 175.765 176.094 -0.395 0.000 1.073 31 V CA -0.597 61.322 62.300 -0.635 0.000 0.956 31 V CB 2.003 33.249 31.823 -0.962 0.000 1.023 31 V HN 0.590 nan 8.190 nan 0.000 0.435 32 T N 2.110 116.480 114.554 -0.306 0.000 2.861 32 T HA 0.715 5.063 4.350 -0.004 0.000 0.287 32 T C -0.256 174.303 174.700 -0.234 0.000 1.003 32 T CA -0.284 61.674 62.100 -0.237 0.000 0.977 32 T CB 1.712 70.485 68.868 -0.158 0.000 0.996 32 T HN 1.108 nan 8.240 nan 0.000 0.448 33 A N 2.368 125.024 122.820 -0.273 0.000 2.253 33 A HA 0.741 5.059 4.320 -0.004 0.000 0.316 33 A C 0.752 178.307 177.584 -0.048 0.000 1.327 33 A CA -0.593 51.264 52.037 -0.302 0.000 0.917 33 A CB 0.091 18.629 19.000 -0.771 0.000 1.162 33 A HN 0.967 nan 8.150 nan 0.000 0.535 34 G N 0.513 109.372 108.800 0.098 0.000 2.539 34 G HA2 0.469 4.427 3.960 -0.004 0.000 0.258 34 G HA3 0.469 4.427 3.960 -0.004 0.000 0.258 34 G C 0.993 175.986 174.900 0.154 0.000 1.202 34 G CA 0.098 45.254 45.100 0.094 0.000 0.851 34 G HN 1.293 nan 8.290 nan 0.000 0.556 35 A N 0.103 122.972 122.820 0.082 0.000 2.172 35 A HA -0.002 4.315 4.320 -0.004 0.000 0.216 35 A C 1.893 179.495 177.584 0.030 0.000 1.154 35 A CA 1.723 53.803 52.037 0.072 0.000 0.701 35 A CB -0.254 18.767 19.000 0.035 0.000 0.789 35 A HN 0.647 nan 8.150 nan 0.000 0.465 36 D N -0.598 119.814 120.400 0.020 0.000 2.144 36 D HA 0.010 4.648 4.640 -0.004 0.000 0.199 36 D C 1.494 177.752 176.300 -0.069 0.000 0.984 36 D CA 2.030 56.025 54.000 -0.008 0.000 0.834 36 D CB -0.193 40.620 40.800 0.023 0.000 0.955 36 D HN 0.619 nan 8.370 nan 0.000 0.465 37 G N -1.107 107.623 108.800 -0.117 0.000 2.184 37 G HA2 -0.052 3.905 3.960 -0.004 0.000 0.206 37 G HA3 -0.052 3.905 3.960 -0.004 0.000 0.206 37 G C 0.362 175.278 174.900 0.026 0.000 0.995 37 G CA 0.432 45.320 45.100 -0.353 0.000 0.651 37 G HN 0.701 nan 8.290 nan 0.000 0.511 38 A N -0.109 122.826 122.820 0.192 0.000 2.293 38 A HA 0.836 5.154 4.320 -0.004 0.000 0.302 38 A C -0.487 177.227 177.584 0.216 0.000 1.119 38 A CA -0.214 51.937 52.037 0.189 0.000 0.823 38 A CB 1.038 20.093 19.000 0.091 0.000 1.097 38 A HN 0.850 nan 8.150 nan 0.000 0.491 39 L N 2.186 123.482 121.223 0.121 0.000 2.345 39 L HA 0.518 4.855 4.340 -0.004 0.000 0.274 39 L C 0.197 177.063 176.870 -0.007 0.000 0.999 39 L CA 0.327 55.173 54.840 0.011 0.000 0.849 39 L CB 1.541 43.633 42.059 0.055 0.000 1.220 39 L HN 0.866 nan 8.230 nan 0.000 0.422 40 T N -0.020 114.494 114.554 -0.066 0.000 2.893 40 T HA 1.010 5.358 4.350 -0.004 0.000 0.291 40 T C -0.036 174.591 174.700 -0.122 0.000 1.028 40 T CA -0.408 61.656 62.100 -0.060 0.000 0.995 40 T CB 2.424 71.268 68.868 -0.041 0.000 1.051 40 T HN 0.802 nan 8.240 nan 0.000 0.470 41 G N 0.922 109.663 108.800 -0.098 0.000 2.336 41 G HA2 0.577 4.535 3.960 -0.004 0.000 0.286 41 G HA3 0.577 4.535 3.960 -0.004 0.000 0.286 41 G C -0.887 173.979 174.900 -0.057 0.000 1.269 41 G CA -0.164 44.859 45.100 -0.128 0.000 0.873 41 G HN 1.374 nan 8.290 nan 0.000 0.494 42 T N -2.761 111.763 114.554 -0.049 0.000 2.901 42 T HA 0.737 5.085 4.350 -0.004 0.000 0.293 42 T C -1.562 173.211 174.700 0.121 0.000 1.084 42 T CA -0.705 61.417 62.100 0.037 0.000 1.008 42 T CB 2.532 71.404 68.868 0.007 0.000 1.170 42 T HN 1.144 nan 8.240 nan 0.000 0.509 43 Y N -0.143 120.199 120.300 0.070 0.000 2.477 43 Y HA 0.639 5.188 4.550 -0.002 0.000 0.347 43 Y C -0.663 175.382 175.900 0.242 0.000 0.981 43 Y CA -0.847 57.330 58.100 0.127 0.000 1.033 43 Y CB 2.189 40.695 38.460 0.077 0.000 1.245 43 Y HN 0.970 nan 8.280 nan 0.000 0.455 44 E N 2.960 123.201 120.200 0.069 0.000 2.241 44 E HA 0.356 4.704 4.350 -0.004 0.000 0.263 44 E C -1.637 175.105 176.600 0.236 0.000 0.882 44 E CA -0.505 56.039 56.400 0.240 0.000 0.769 44 E CB 1.553 31.308 29.700 0.091 0.000 1.185 44 E HN 0.497 nan 8.360 nan 0.000 0.415 45 S N 2.872 118.817 115.700 0.409 0.000 2.422 45 S HA 0.410 4.877 4.470 -0.004 0.000 0.308 45 S C 0.883 175.567 174.600 0.139 0.000 1.097 45 S CA 0.126 58.512 58.200 0.311 0.000 1.099 45 S CB 1.102 64.416 63.200 0.190 0.000 0.976 45 S HN 0.661 nan 8.310 nan 0.000 0.471 46 A N 4.480 127.364 122.820 0.106 0.000 2.024 46 A HA 0.107 4.425 4.320 -0.004 0.000 0.220 46 A C 1.013 178.608 177.584 0.019 0.000 1.164 46 A CA 1.669 53.742 52.037 0.060 0.000 0.643 46 A CB -0.583 18.456 19.000 0.065 0.000 0.806 46 A HN 1.208 nan 8.150 nan 0.000 0.451 47 V N -5.980 113.926 119.914 -0.013 0.000 3.126 47 V HA 0.865 4.983 4.120 -0.004 0.000 0.314 47 V C 0.324 176.321 176.094 -0.161 0.000 1.138 47 V CA -0.338 61.922 62.300 -0.068 0.000 1.034 47 V CB 0.797 32.582 31.823 -0.064 0.000 1.075 47 V HN 2.018 nan 8.190 nan 0.000 0.442 48 G N 1.721 110.421 108.800 -0.167 0.000 2.698 48 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.225 48 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.225 48 G C -0.415 174.361 174.900 -0.206 0.000 1.345 48 G CA 0.105 45.059 45.100 -0.243 0.000 0.871 48 G HN 1.702 nan 8.290 nan 0.000 0.540 49 N N 1.332 119.885 118.700 -0.245 0.000 2.968 49 N HA 0.592 5.330 4.740 -0.004 0.000 0.271 49 N C 0.071 175.495 175.510 -0.142 0.000 1.174 49 N CA 0.936 53.899 53.050 -0.145 0.000 1.096 49 N CB -0.377 38.042 38.487 -0.112 0.000 1.403 49 N HN 1.480 nan 8.380 nan 0.000 0.522 50 A N 1.827 124.605 122.820 -0.071 0.000 2.520 50 A HA 0.632 4.950 4.320 -0.004 0.000 0.298 50 A C -1.129 176.553 177.584 0.164 0.000 1.051 50 A CA -0.793 51.300 52.037 0.093 0.000 0.690 50 A CB 1.300 20.237 19.000 -0.104 0.000 1.281 50 A HN 0.487 nan 8.150 nan 0.000 0.402 51 E N 1.646 122.001 120.200 0.259 0.000 2.313 51 E HA 0.579 4.927 4.350 -0.004 0.000 0.280 51 E C -0.297 176.257 176.600 -0.077 0.000 0.898 51 E CA 0.188 56.637 56.400 0.082 0.000 0.803 51 E CB 1.319 31.058 29.700 0.066 0.000 1.286 51 E HN 1.501 nan 8.360 nan 0.000 0.401 52 S N 1.906 117.532 115.700 -0.124 0.000 3.872 52 S HA -0.171 4.297 4.470 -0.004 0.000 0.637 52 S C -0.678 173.874 174.600 -0.080 0.000 1.919 52 S CA 0.136 58.174 58.200 -0.269 0.000 2.119 52 S CB -0.233 62.508 63.200 -0.764 0.000 0.330 52 S HN 0.703 nan 8.310 nan 0.000 1.761 53 R N 0.209 120.616 120.500 -0.155 0.000 2.357 53 R HA 0.626 4.963 4.340 -0.004 0.000 0.296 53 R C -1.117 175.082 176.300 -0.169 0.000 1.052 53 R CA 0.068 56.153 56.100 -0.025 0.000 0.988 53 R CB 0.489 30.758 30.300 -0.051 0.000 1.025 53 R HN 0.422 nan 8.270 nan 0.000 0.469 54 Y N 0.529 120.881 120.300 0.087 0.000 2.485 54 Y HA 0.335 4.851 4.550 -0.056 0.000 0.345 54 Y C -0.023 175.875 175.900 -0.004 0.000 0.998 54 Y CA -1.127 56.987 58.100 0.023 0.000 1.059 54 Y CB 1.398 39.808 38.460 -0.083 0.000 1.234 54 Y HN 0.176 nan 8.280 nan 0.000 0.461 55 V N 4.823 124.806 119.914 0.115 0.000 2.655 55 V HA 0.109 4.227 4.120 -0.004 0.000 0.300 55 V C -0.096 176.029 176.094 0.052 0.000 1.044 55 V CA -0.038 62.299 62.300 0.061 0.000 1.095 55 V CB -0.018 31.828 31.823 0.037 0.000 0.952 55 V HN 0.574 nan 8.190 nan 0.000 0.485 56 L N 3.370 124.623 121.223 0.051 0.000 2.301 56 L HA 1.045 5.383 4.340 -0.004 0.000 0.264 56 L C -0.362 176.549 176.870 0.068 0.000 1.016 56 L CA -0.229 54.654 54.840 0.072 0.000 0.821 56 L CB 2.268 44.384 42.059 0.095 0.000 1.346 56 L HN 0.542 nan 8.230 nan 0.000 0.429 57 T N -0.422 114.205 114.554 0.121 0.000 2.889 57 T HA 0.867 5.215 4.350 -0.004 0.000 0.315 57 T C -0.620 174.192 174.700 0.187 0.000 1.291 57 T CA 0.131 62.297 62.100 0.111 0.000 1.028 57 T CB 1.471 70.381 68.868 0.071 0.000 1.235 57 T HN 1.370 nan 8.240 nan 0.000 0.491 58 G N 2.290 111.192 108.800 0.171 0.000 2.634 58 G HA2 0.723 4.680 3.960 -0.004 0.000 0.309 58 G HA3 0.723 4.680 3.960 -0.004 0.000 0.309 58 G C -2.052 172.960 174.900 0.186 0.000 1.299 58 G CA -0.768 44.465 45.100 0.223 0.000 0.798 58 G HN 0.714 nan 8.290 nan 0.000 0.490 59 R N -1.097 119.535 120.500 0.220 0.000 2.707 59 R HA 0.607 4.945 4.340 -0.004 0.000 0.272 59 R C -1.671 174.807 176.300 0.297 0.000 1.011 59 R CA -0.674 55.549 56.100 0.205 0.000 0.893 59 R CB 1.567 31.932 30.300 0.108 0.000 1.233 59 R HN 0.927 nan 8.270 nan 0.000 0.464 60 Y N -2.221 118.113 120.300 0.057 0.000 2.625 60 Y HA 0.452 4.997 4.550 -0.008 0.000 0.338 60 Y C -0.855 175.068 175.900 0.039 0.000 1.123 60 Y CA -1.696 56.437 58.100 0.056 0.000 1.046 60 Y CB 0.982 39.462 38.460 0.035 0.000 1.299 60 Y HN 0.433 nan 8.280 nan 0.000 0.464 61 D N 1.474 121.819 120.400 -0.093 0.000 2.344 61 D HA 0.105 4.743 4.640 -0.004 0.000 0.253 61 D C 0.804 176.927 176.300 -0.294 0.000 1.255 61 D CA 0.594 54.493 54.000 -0.169 0.000 0.894 61 D CB 0.838 41.642 40.800 0.006 0.000 1.067 61 D HN 0.706 nan 8.370 nan 0.000 0.492 62 S N 2.365 117.750 115.700 -0.524 0.000 2.607 62 S HA 0.189 4.657 4.470 -0.004 0.000 0.224 62 S C 0.755 175.301 174.600 -0.090 0.000 0.969 62 S CA -0.032 57.961 58.200 -0.345 0.000 0.927 62 S CB 0.155 63.130 63.200 -0.375 0.000 0.772 62 S HN 0.444 nan 8.310 nan 0.000 0.533 63 A N 2.234 125.018 122.820 -0.061 0.000 3.370 63 A HA 0.583 4.901 4.320 -0.004 0.000 0.295 63 A C -2.667 174.928 177.584 0.017 0.000 1.030 63 A CA -1.172 50.860 52.037 -0.008 0.000 0.883 63 A CB 0.522 19.511 19.000 -0.019 0.000 1.191 63 A HN 0.425 nan 8.150 nan 0.000 0.507 64 P HA 0.501 nan 4.420 nan 0.000 0.277 64 P C 0.289 177.624 177.300 0.058 0.000 1.271 64 P CA -0.134 63.006 63.100 0.067 0.000 0.795 64 P CB 0.886 32.654 31.700 0.114 0.000 1.101 65 A N 0.540 123.394 122.820 0.056 0.000 2.445 65 A HA 0.349 4.666 4.320 -0.004 0.000 0.242 65 A C 1.037 178.654 177.584 0.054 0.000 1.075 65 A CA 0.222 52.288 52.037 0.047 0.000 0.777 65 A CB -0.670 18.355 19.000 0.042 0.000 1.013 65 A HN 0.618 nan 8.150 nan 0.000 0.493 66 T N -1.498 113.083 114.554 0.045 0.000 3.243 66 T HA 0.209 4.557 4.350 -0.004 0.000 0.264 66 T C 0.014 174.737 174.700 0.039 0.000 1.000 66 T CA 0.364 62.492 62.100 0.046 0.000 0.901 66 T CB -0.281 68.611 68.868 0.040 0.000 1.083 66 T HN 0.686 nan 8.240 nan 0.000 0.559 67 D N 0.348 120.771 120.400 0.037 0.000 2.349 67 D HA 0.277 4.914 4.640 -0.004 0.000 0.214 67 D C 1.637 177.956 176.300 0.031 0.000 1.063 67 D CA 0.272 54.290 54.000 0.031 0.000 0.847 67 D CB -0.404 40.412 40.800 0.027 0.000 0.933 67 D HN 0.491 nan 8.370 nan 0.000 0.513 68 G N -0.486 108.337 108.800 0.038 0.000 2.179 68 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.220 68 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.220 68 G C 0.396 175.317 174.900 0.035 0.000 0.990 68 G CA 0.064 45.184 45.100 0.035 0.000 0.646 68 G HN 0.381 nan 8.290 nan 0.000 0.517 69 S N 0.394 116.119 115.700 0.041 0.000 2.576 69 S HA 0.523 4.991 4.470 -0.004 0.000 0.272 69 S C 1.205 175.841 174.600 0.059 0.000 1.352 69 S CA 0.376 58.603 58.200 0.045 0.000 1.021 69 S CB 0.958 64.186 63.200 0.047 0.000 0.887 69 S HN 1.259 nan 8.310 nan 0.000 0.542 70 G N 0.669 109.505 108.800 0.061 0.000 2.580 70 G HA2 0.439 4.397 3.960 -0.004 0.000 0.278 70 G HA3 0.439 4.397 3.960 -0.004 0.000 0.278 70 G C -0.686 174.296 174.900 0.138 0.000 1.212 70 G CA -0.473 44.677 45.100 0.083 0.000 0.939 70 G HN 0.581 nan 8.290 nan 0.000 0.513 71 T N 0.705 115.390 114.554 0.219 0.000 2.744 71 T HA 0.550 4.898 4.350 -0.004 0.000 0.291 71 T C 0.515 175.352 174.700 0.228 0.000 0.957 71 T CA -0.003 62.248 62.100 0.252 0.000 1.002 71 T CB 1.149 70.231 68.868 0.358 0.000 0.919 71 T HN 0.788 nan 8.240 nan 0.000 0.468 72 A N 3.956 126.882 122.820 0.178 0.000 2.354 72 A HA 0.766 5.083 4.320 -0.004 0.000 0.269 72 A C -0.443 177.261 177.584 0.200 0.000 1.109 72 A CA -0.432 51.700 52.037 0.160 0.000 0.800 72 A CB -0.167 18.899 19.000 0.109 0.000 1.045 72 A HN 0.771 nan 8.150 nan 0.000 0.489 73 L N -0.848 120.498 121.223 0.206 0.000 2.892 73 L HA 1.018 5.356 4.340 -0.004 0.000 0.269 73 L C -0.121 176.893 176.870 0.239 0.000 1.058 73 L CA -0.087 54.907 54.840 0.258 0.000 0.923 73 L CB 0.946 43.195 42.059 0.317 0.000 1.518 73 L HN 1.264 nan 8.230 nan 0.000 0.402 74 G N -1.659 107.320 108.800 0.298 0.000 2.601 74 G HA2 0.669 4.627 3.960 -0.004 0.000 0.291 74 G HA3 0.669 4.627 3.960 -0.004 0.000 0.291 74 G C -2.549 172.595 174.900 0.407 0.000 1.456 74 G CA -0.050 45.186 45.100 0.226 0.000 0.804 74 G HN 1.516 nan 8.290 nan 0.000 0.499 75 W N -0.691 120.683 121.300 0.123 0.000 3.066 75 W HA 0.800 5.402 4.660 -0.097 0.000 0.330 75 W C -1.110 175.509 176.519 0.166 0.000 1.253 75 W CA -1.203 56.199 57.345 0.096 0.000 1.187 75 W CB 1.017 30.489 29.460 0.020 0.000 1.434 75 W HN 0.617 nan 8.180 nan 0.000 0.572 76 T N 1.724 116.455 114.554 0.296 0.000 2.893 76 T HA 0.643 4.991 4.350 -0.004 0.000 0.291 76 T C -1.444 173.340 174.700 0.141 0.000 1.028 76 T CA -0.670 61.518 62.100 0.146 0.000 0.995 76 T CB 1.857 70.757 68.868 0.052 0.000 1.051 76 T HN 0.456 nan 8.240 nan 0.000 0.470 77 V N 1.932 121.831 119.914 -0.024 0.000 2.483 77 V HA 0.731 4.849 4.120 -0.004 0.000 0.297 77 V C -0.078 175.652 176.094 -0.607 0.000 1.027 77 V CA -1.057 61.025 62.300 -0.364 0.000 0.855 77 V CB 1.498 32.882 31.823 -0.733 0.000 0.995 77 V HN 1.109 nan 8.190 nan 0.000 0.424 78 A N 3.809 126.369 122.820 -0.433 0.000 2.289 78 A HA 0.552 4.870 4.320 -0.004 0.000 0.298 78 A C -0.362 176.957 177.584 -0.442 0.000 1.208 78 A CA -0.444 51.385 52.037 -0.346 0.000 0.845 78 A CB 0.149 19.089 19.000 -0.100 0.000 1.125 78 A HN 0.947 nan 8.150 nan 0.000 0.517 79 W N 2.684 123.900 121.300 -0.140 0.000 2.423 79 W HA 0.218 5.001 4.660 0.206 0.000 0.447 79 W C 0.874 177.458 176.519 0.107 0.000 0.711 79 W CA 0.084 57.253 57.345 -0.293 0.000 2.283 79 W CB 0.083 29.337 29.460 -0.344 0.000 0.914 79 W HN 0.527 nan 8.180 nan 0.000 0.641 80 K N 2.922 123.545 120.400 0.372 0.000 2.413 80 K HA 0.176 4.494 4.320 -0.004 0.000 0.257 80 K C -0.439 176.349 176.600 0.314 0.000 0.946 80 K CA -0.405 56.066 56.287 0.307 0.000 0.823 80 K CB 0.666 33.247 32.500 0.135 0.000 1.109 80 K HN 0.156 nan 8.250 nan 0.000 0.427 81 N N 1.905 120.726 118.700 0.202 0.000 3.278 81 N HA 0.184 4.922 4.740 -0.004 0.000 0.307 81 N C 0.050 175.605 175.510 0.075 0.000 1.551 81 N CA -0.682 52.374 53.050 0.009 0.000 0.794 81 N CB 0.134 38.391 38.487 -0.383 0.000 1.770 81 N HN 0.314 nan 8.380 nan 0.000 0.612 82 N N -0.979 117.781 118.700 0.100 0.000 2.381 82 N HA -0.047 4.690 4.740 -0.004 0.000 0.182 82 N C 0.676 176.164 175.510 -0.036 0.000 1.025 82 N CA 0.974 54.031 53.050 0.012 0.000 0.888 82 N CB -0.208 38.239 38.487 -0.067 0.000 0.965 82 N HN 0.455 nan 8.380 nan 0.000 0.438 83 Y N 0.159 120.434 120.300 -0.043 0.000 2.231 83 Y HA 0.164 4.711 4.550 -0.006 0.000 0.294 83 Y C 1.421 177.333 175.900 0.019 0.000 1.120 83 Y CA 0.767 58.858 58.100 -0.015 0.000 1.141 83 Y CB 0.254 38.698 38.460 -0.027 0.000 1.022 83 Y HN -0.151 nan 8.280 nan 0.000 0.523 84 R N -0.173 120.458 120.500 0.218 0.000 2.739 84 R HA 0.310 4.648 4.340 -0.004 0.000 0.271 84 R C -1.834 174.561 176.300 0.158 0.000 1.010 84 R CA -0.807 55.398 56.100 0.175 0.000 0.897 84 R CB 1.563 32.002 30.300 0.232 0.000 1.236 84 R HN -0.050 nan 8.270 nan 0.000 0.466 85 N N 0.847 119.572 118.700 0.042 0.000 2.577 85 N HA 0.275 5.012 4.740 -0.004 0.000 0.275 85 N C -0.521 174.851 175.510 -0.230 0.000 1.091 85 N CA -0.108 52.886 53.050 -0.093 0.000 0.843 85 N CB 1.958 40.288 38.487 -0.262 0.000 1.295 85 N HN 0.678 nan 8.380 nan 0.000 0.530 86 A N 2.010 124.800 122.820 -0.049 0.000 2.206 86 A HA 0.056 4.374 4.320 -0.004 0.000 0.211 86 A C 0.143 177.748 177.584 0.035 0.000 1.158 86 A CA 0.422 52.447 52.037 -0.021 0.000 0.761 86 A CB -0.558 18.441 19.000 -0.002 0.000 0.801 86 A HN 0.815 nan 8.150 nan 0.000 0.473 87 H N 0.005 119.137 119.070 0.103 0.000 2.748 87 H HA -0.138 4.417 4.556 -0.002 0.000 0.322 87 H C 0.040 175.407 175.328 0.065 0.000 1.208 87 H CA 0.841 56.932 56.048 0.071 0.000 1.151 87 H CB -2.094 27.693 29.762 0.041 0.000 1.505 87 H HN 0.859 nan 8.280 nan 0.000 0.429 88 S N -1.662 114.151 115.700 0.188 0.000 2.565 88 S HA 0.901 5.369 4.470 -0.004 0.000 0.269 88 S C -0.755 173.986 174.600 0.235 0.000 1.153 88 S CA -0.425 57.878 58.200 0.171 0.000 0.835 88 S CB 3.115 66.386 63.200 0.119 0.000 1.122 88 S HN 0.927 nan 8.310 nan 0.000 0.462 89 A N 0.863 123.776 122.820 0.155 0.000 2.515 89 A HA 0.883 5.201 4.320 -0.004 0.000 0.298 89 A C -0.543 177.061 177.584 0.033 0.000 1.059 89 A CA -0.748 51.325 52.037 0.060 0.000 0.698 89 A CB 1.806 20.792 19.000 -0.023 0.000 1.289 89 A HN 0.867 nan 8.150 nan 0.000 0.404 90 T N 1.650 116.167 114.554 -0.061 0.000 2.863 90 T HA 0.742 5.090 4.350 -0.004 0.000 0.285 90 T C -0.145 174.336 174.700 -0.365 0.000 1.009 90 T CA -0.059 61.869 62.100 -0.287 0.000 0.989 90 T CB 1.510 70.008 68.868 -0.616 0.000 1.004 90 T HN 1.089 nan 8.240 nan 0.000 0.455 91 T N -0.002 114.320 114.554 -0.386 0.000 2.863 91 T HA 0.663 5.011 4.350 -0.004 0.000 0.285 91 T C -1.170 173.277 174.700 -0.422 0.000 1.009 91 T CA -0.858 61.074 62.100 -0.281 0.000 0.989 91 T CB 1.248 70.037 68.868 -0.132 0.000 1.004 91 T HN 0.554 nan 8.240 nan 0.000 0.455 92 W N 1.606 122.559 121.300 -0.578 0.000 2.632 92 W HA 0.601 5.220 4.660 -0.068 0.000 0.328 92 W C -0.034 176.167 176.519 -0.529 0.000 1.044 92 W CA -0.910 56.044 57.345 -0.652 0.000 1.225 92 W CB 2.289 30.919 29.460 -1.383 0.000 1.396 92 W HN 0.786 nan 8.180 nan 0.000 0.499 93 S N 2.062 117.724 115.700 -0.064 0.000 2.594 93 S HA 0.872 5.339 4.470 -0.004 0.000 0.296 93 S C -0.351 174.278 174.600 0.048 0.000 1.124 93 S CA -0.045 58.149 58.200 -0.010 0.000 1.011 93 S CB 1.393 64.588 63.200 -0.008 0.000 1.016 93 S HN 0.762 nan 8.310 nan 0.000 0.485 94 G N 2.577 111.433 108.800 0.093 0.000 2.578 94 G HA2 0.601 4.558 3.960 -0.004 0.000 0.302 94 G HA3 0.601 4.558 3.960 -0.004 0.000 0.302 94 G C -1.990 173.000 174.900 0.151 0.000 1.243 94 G CA -0.597 44.581 45.100 0.130 0.000 0.843 94 G HN 0.969 nan 8.290 nan 0.000 0.486 95 Q N -1.222 118.674 119.800 0.160 0.000 2.340 95 Q HA 0.593 4.930 4.340 -0.004 0.000 0.276 95 Q C -2.011 174.097 176.000 0.179 0.000 1.048 95 Q CA -1.028 54.873 55.803 0.165 0.000 0.832 95 Q CB 2.546 31.357 28.738 0.121 0.000 1.373 95 Q HN 0.751 nan 8.270 nan 0.000 0.409 96 Y N 1.888 122.231 120.300 0.071 0.000 2.308 96 Y HA 0.572 5.120 4.550 -0.004 0.000 0.329 96 Y C -1.452 174.499 175.900 0.085 0.000 1.111 96 Y CA -0.466 57.658 58.100 0.039 0.000 1.179 96 Y CB 1.453 39.921 38.460 0.013 0.000 1.201 96 Y HN 0.488 nan 8.280 nan 0.000 0.483 97 V N 6.905 126.451 119.914 -0.613 0.000 2.447 97 V HA 0.501 4.619 4.120 -0.004 0.000 0.292 97 V C 0.421 176.122 176.094 -0.654 0.000 1.021 97 V CA -0.503 61.500 62.300 -0.495 0.000 0.850 97 V CB 1.052 32.782 31.823 -0.156 0.000 1.005 97 V HN 1.090 nan 8.190 nan 0.000 0.426 98 G N 2.377 110.811 108.800 -0.610 0.000 2.562 98 G HA2 0.786 4.744 3.960 -0.004 0.000 0.275 98 G HA3 0.786 4.744 3.960 -0.004 0.000 0.275 98 G C 0.203 175.061 174.900 -0.070 0.000 1.196 98 G CA 0.281 45.227 45.100 -0.256 0.000 0.908 98 G HN 1.398 nan 8.290 nan 0.000 0.524 99 G N -1.664 107.141 108.800 0.009 0.000 2.339 99 G HA2 0.508 4.466 3.960 -0.004 0.000 0.275 99 G HA3 0.508 4.466 3.960 -0.004 0.000 0.275 99 G C 0.777 175.696 174.900 0.032 0.000 1.323 99 G CA 0.406 45.518 45.100 0.020 0.000 0.927 99 G HN 1.440 nan 8.290 nan 0.000 0.486 100 A N -1.055 121.782 122.820 0.027 0.000 1.930 100 A HA 0.262 4.580 4.320 -0.004 0.000 0.217 100 A C 1.120 178.723 177.584 0.032 0.000 1.175 100 A CA 2.032 54.084 52.037 0.026 0.000 0.627 100 A CB -0.144 18.868 19.000 0.021 0.000 0.815 100 A HN 0.412 nan 8.150 nan 0.000 0.443 101 E N 0.636 120.859 120.200 0.038 0.000 2.561 101 E HA 0.476 4.824 4.350 -0.004 0.000 0.225 101 E C -0.476 176.172 176.600 0.079 0.000 1.035 101 E CA -0.247 56.188 56.400 0.058 0.000 0.904 101 E CB 0.605 30.340 29.700 0.058 0.000 1.291 101 E HN 0.459 nan 8.360 nan 0.000 0.444 102 A N 3.149 126.028 122.820 0.098 0.000 2.531 102 A HA 0.197 4.515 4.320 -0.004 0.000 0.236 102 A C 0.306 178.077 177.584 0.312 0.000 1.062 102 A CA 0.507 52.638 52.037 0.155 0.000 0.760 102 A CB 0.398 19.560 19.000 0.271 0.000 0.995 102 A HN 0.520 nan 8.150 nan 0.000 0.501 103 R N 0.320 120.980 120.500 0.267 0.000 2.774 103 R HA 0.624 4.962 4.340 -0.004 0.000 0.272 103 R C -1.438 174.961 176.300 0.164 0.000 1.000 103 R CA -0.674 55.627 56.100 0.334 0.000 0.906 103 R CB 2.014 32.428 30.300 0.191 0.000 1.227 103 R HN 0.664 nan 8.270 nan 0.000 0.468 104 I N 2.371 123.029 120.570 0.148 0.000 2.420 104 I HA 0.286 4.453 4.170 -0.004 0.000 0.282 104 I C -0.777 175.502 176.117 0.270 0.000 1.019 104 I CA -0.888 60.477 61.300 0.109 0.000 1.130 104 I CB 1.383 39.326 38.000 -0.095 0.000 1.262 104 I HN 0.323 nan 8.210 nan 0.000 0.454 105 N N 5.040 123.864 118.700 0.207 0.000 2.444 105 N HA 0.391 5.129 4.740 -0.004 0.000 0.271 105 N C -0.069 175.577 175.510 0.227 0.000 1.069 105 N CA -0.099 53.075 53.050 0.207 0.000 0.965 105 N CB 1.847 40.415 38.487 0.135 0.000 1.092 105 N HN 0.654 nan 8.380 nan 0.000 0.476 106 T N -1.161 113.557 114.554 0.273 0.000 2.883 106 T HA 0.482 4.829 4.350 -0.004 0.000 0.296 106 T C -0.811 174.022 174.700 0.221 0.000 1.117 106 T CA -0.933 61.331 62.100 0.272 0.000 1.006 106 T CB 2.089 71.207 68.868 0.418 0.000 1.191 106 T HN 0.310 nan 8.240 nan 0.000 0.508 107 Q N 0.999 120.876 119.800 0.129 0.000 2.377 107 Q HA 0.546 4.884 4.340 -0.004 0.000 0.271 107 Q C -1.124 174.854 176.000 -0.037 0.000 1.077 107 Q CA -0.951 54.846 55.803 -0.009 0.000 0.820 107 Q CB 2.700 31.395 28.738 -0.071 0.000 1.347 107 Q HN 0.884 nan 8.270 nan 0.000 0.444 108 W N 1.473 122.647 121.300 -0.211 0.000 3.031 108 W HA 0.728 5.394 4.660 0.010 0.000 0.337 108 W C -2.149 174.159 176.519 -0.352 0.000 1.187 108 W CA -1.052 56.017 57.345 -0.460 0.000 1.166 108 W CB 0.867 29.767 29.460 -0.933 0.000 1.437 108 W HN 0.434 nan 8.180 nan 0.000 0.551 109 L N 3.811 125.054 121.223 0.033 0.000 2.372 109 L HA 0.359 4.696 4.340 -0.004 0.000 0.274 109 L C -0.960 175.942 176.870 0.052 0.000 0.988 109 L CA -0.952 53.907 54.840 0.031 0.000 0.833 109 L CB 1.871 43.895 42.059 -0.059 0.000 1.236 109 L HN 0.282 nan 8.230 nan 0.000 0.410 110 L N 3.531 124.843 121.223 0.150 0.000 2.277 110 L HA 0.550 4.888 4.340 -0.004 0.000 0.284 110 L C -0.337 176.543 176.870 0.017 0.000 1.028 110 L CA 0.306 55.168 54.840 0.037 0.000 0.835 110 L CB 1.423 43.484 42.059 0.004 0.000 1.215 110 L HN 0.446 nan 8.230 nan 0.000 0.425 111 T N 3.209 117.764 114.554 0.001 0.000 2.794 111 T HA 0.546 4.894 4.350 -0.004 0.000 0.280 111 T C -0.128 174.577 174.700 0.009 0.000 0.987 111 T CA -0.394 61.703 62.100 -0.005 0.000 0.993 111 T CB 1.100 69.963 68.868 -0.009 0.000 0.939 111 T HN 0.627 nan 8.240 nan 0.000 0.449 112 S N 1.676 117.371 115.700 -0.009 0.000 2.475 112 S HA 0.587 5.054 4.470 -0.004 0.000 0.298 112 S C 0.765 175.363 174.600 -0.003 0.000 1.119 112 S CA -0.896 57.307 58.200 0.005 0.000 1.085 112 S CB 1.370 64.557 63.200 -0.022 0.000 1.028 112 S HN 0.917 nan 8.310 nan 0.000 0.489 113 G N 2.727 111.540 108.800 0.022 0.000 2.298 113 G HA2 0.385 4.343 3.960 -0.004 0.000 0.263 113 G HA3 0.385 4.343 3.960 -0.004 0.000 0.263 113 G C 0.253 175.132 174.900 -0.036 0.000 1.229 113 G CA -0.178 44.918 45.100 -0.007 0.000 0.976 113 G HN 0.664 nan 8.290 nan 0.000 0.459 114 T N -0.247 114.278 114.554 -0.048 0.000 2.932 114 T HA 0.720 5.068 4.350 -0.004 0.000 0.289 114 T C 0.759 175.432 174.700 -0.045 0.000 1.039 114 T CA -0.139 61.925 62.100 -0.060 0.000 1.024 114 T CB 1.615 70.430 68.868 -0.089 0.000 1.090 114 T HN 0.700 nan 8.240 nan 0.000 0.496 115 T N -0.114 114.417 114.554 -0.038 0.000 2.698 115 T HA 0.282 4.630 4.350 -0.004 0.000 0.295 115 T C 0.752 175.448 174.700 -0.007 0.000 1.007 115 T CA -0.398 61.690 62.100 -0.020 0.000 0.980 115 T CB 0.235 69.096 68.868 -0.011 0.000 1.036 115 T HN 0.579 nan 8.240 nan 0.000 0.526 116 E N -0.082 120.123 120.200 0.009 0.000 2.442 116 E HA 0.221 4.569 4.350 -0.004 0.000 0.195 116 E C 2.147 178.780 176.600 0.056 0.000 1.030 116 E CA 0.640 57.054 56.400 0.024 0.000 0.869 116 E CB -0.658 29.056 29.700 0.023 0.000 0.857 116 E HN 0.771 nan 8.360 nan 0.000 0.505 117 A N 0.941 123.796 122.820 0.058 0.000 2.121 117 A HA -0.085 4.232 4.320 -0.004 0.000 0.218 117 A C 1.457 179.140 177.584 0.165 0.000 1.154 117 A CA 0.925 53.024 52.037 0.102 0.000 0.679 117 A CB -0.036 19.012 19.000 0.079 0.000 0.795 117 A HN 0.030 nan 8.150 nan 0.000 0.458 118 N N -0.990 117.749 118.700 0.065 0.000 2.200 118 N HA 0.286 5.024 4.740 -0.004 0.000 0.224 118 N C 1.233 176.609 175.510 -0.223 0.000 1.179 118 N CA 0.705 53.711 53.050 -0.073 0.000 0.877 118 N CB 0.479 38.901 38.487 -0.109 0.000 1.072 118 N HN 0.365 nan 8.380 nan 0.000 0.519 119 A N 0.953 123.749 122.820 -0.040 0.000 1.969 119 A HA -0.110 4.208 4.320 -0.004 0.000 0.218 119 A C 1.921 179.477 177.584 -0.046 0.000 1.169 119 A CA 0.757 52.768 52.037 -0.043 0.000 0.635 119 A CB -0.885 18.130 19.000 0.025 0.000 0.810 119 A HN 0.625 nan 8.150 nan 0.000 0.445 120 W N 1.486 122.782 121.300 -0.007 0.000 2.364 120 W HA -0.163 4.497 4.660 0.000 0.000 0.281 120 W C 0.627 177.140 176.519 -0.010 0.000 1.219 120 W CA 1.289 58.628 57.345 -0.009 0.000 1.220 120 W CB -0.524 28.931 29.460 -0.009 0.000 1.127 120 W HN 0.478 nan 8.180 nan 0.000 0.556 121 K N 1.454 121.287 120.400 -0.945 0.000 2.681 121 K HA 0.244 4.562 4.320 -0.004 0.000 0.211 121 K C 1.173 177.525 176.600 -0.413 0.000 1.075 121 K CA 0.549 56.335 56.287 -0.835 0.000 1.141 121 K CB -0.062 31.612 32.500 -1.376 0.000 0.896 121 K HN 0.002 nan 8.250 nan 0.000 0.470 122 S N -0.462 115.091 115.700 -0.246 0.000 2.558 122 S HA 0.022 4.489 4.470 -0.004 0.000 0.217 122 S C 0.421 174.962 174.600 -0.098 0.000 0.975 122 S CA -0.171 57.936 58.200 -0.155 0.000 0.912 122 S CB 0.007 63.146 63.200 -0.102 0.000 0.776 122 S HN 0.182 nan 8.310 nan 0.000 0.526 123 T N 2.374 116.879 114.554 -0.083 0.000 2.881 123 T HA 0.553 4.901 4.350 -0.004 0.000 0.290 123 T C -0.743 173.933 174.700 -0.039 0.000 1.000 123 T CA -0.616 61.457 62.100 -0.046 0.000 0.978 123 T CB 1.569 70.416 68.868 -0.035 0.000 0.997 123 T HN 0.172 nan 8.240 nan 0.000 0.443 124 L N 2.891 124.113 121.223 -0.003 0.000 2.325 124 L HA 0.792 5.130 4.340 -0.004 0.000 0.279 124 L C -0.113 176.723 176.870 -0.058 0.000 1.054 124 L CA -0.967 53.883 54.840 0.016 0.000 0.804 124 L CB 1.603 43.748 42.059 0.143 0.000 1.200 124 L HN 0.338 nan 8.230 nan 0.000 0.436 125 V N 1.942 121.709 119.914 -0.244 0.000 2.864 125 V HA 1.005 5.122 4.120 -0.004 0.000 0.314 125 V C -0.163 175.326 176.094 -1.009 0.000 1.073 125 V CA 0.114 62.090 62.300 -0.540 0.000 0.956 125 V CB 1.928 33.555 31.823 -0.326 0.000 1.023 125 V HN 0.882 nan 8.190 nan 0.000 0.435 126 G N 3.379 111.151 108.800 -1.713 0.000 2.554 126 G HA2 0.605 4.563 3.960 -0.004 0.000 0.306 126 G HA3 0.605 4.563 3.960 -0.004 0.000 0.306 126 G C -1.711 172.436 174.900 -1.255 0.000 1.320 126 G CA -0.298 43.903 45.100 -1.498 0.000 0.800 126 G HN 1.496 nan 8.290 nan 0.000 0.481 127 H N -1.061 117.649 119.070 -0.600 0.000 2.667 127 H HA 0.767 5.321 4.556 -0.003 0.000 0.353 127 H C -1.741 173.703 175.328 0.193 0.000 1.072 127 H CA -1.021 54.931 56.048 -0.159 0.000 1.214 127 H CB 2.440 32.144 29.762 -0.096 0.000 1.600 127 H HN 0.243 nan 8.280 nan 0.000 0.527 128 D N 2.530 123.158 120.400 0.380 0.000 2.498 128 D HA 0.312 4.949 4.640 -0.004 0.000 0.247 128 D C -0.503 175.881 176.300 0.140 0.000 1.070 128 D CA -0.589 53.544 54.000 0.222 0.000 0.842 128 D CB 2.237 43.122 40.800 0.142 0.000 1.361 128 D HN 0.610 nan 8.370 nan 0.000 0.484 129 T N 1.778 116.344 114.554 0.020 0.000 2.770 129 T HA 0.464 4.811 4.350 -0.004 0.000 0.283 129 T C -0.488 174.218 174.700 0.010 0.000 0.988 129 T CA -0.447 61.709 62.100 0.094 0.000 0.957 129 T CB 0.185 69.136 68.868 0.139 0.000 0.930 129 T HN 0.070 nan 8.240 nan 0.000 0.443 130 F N 2.538 122.664 119.950 0.294 0.000 2.458 130 F HA 0.596 5.124 4.527 0.000 0.000 0.336 130 F C 1.107 177.239 175.800 0.554 0.000 1.114 130 F CA -0.729 57.507 58.000 0.393 0.000 0.987 130 F CB 1.868 41.086 39.000 0.363 0.000 1.130 130 F HN 0.527 nan 8.300 nan 0.000 0.458 131 T N -1.157 113.845 114.554 0.745 0.000 2.888 131 T HA 0.411 4.759 4.350 -0.004 0.000 0.288 131 T C 0.563 175.511 174.700 0.413 0.000 1.063 131 T CA -0.995 61.463 62.100 0.597 0.000 1.010 131 T CB 2.101 71.173 68.868 0.340 0.000 1.214 131 T HN 0.445 nan 8.240 nan 0.000 0.533 132 K N -0.055 120.376 120.400 0.051 0.000 2.365 132 K HA 0.192 4.510 4.320 -0.004 0.000 0.197 132 K C 1.048 177.697 176.600 0.082 0.000 1.042 132 K CA 0.573 56.713 56.287 -0.245 0.000 0.987 132 K CB -0.044 32.222 32.500 -0.391 0.000 0.779 132 K HN 0.635 nan 8.250 nan 0.000 0.484 133 V N 0.000 119.992 119.914 0.130 0.000 2.409 133 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 133 V CA 0.000 62.312 62.300 0.020 0.000 1.235 133 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556