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 1n43_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYAQL 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 3.956 3.960 -0.007 0.000 0.244 16 G C 0.000 174.783 174.900 -0.195 0.000 0.946 16 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 17 I N 1.680 121.953 120.570 -0.495 0.000 2.353 17 I HA -0.004 4.162 4.170 -0.007 0.000 0.248 17 I C 1.311 177.383 176.117 -0.075 0.000 1.119 17 I CA 0.922 61.991 61.300 -0.385 0.000 1.417 17 I CB -0.194 37.405 38.000 -0.669 0.000 1.078 17 I HN -0.022 nan 8.210 nan 0.000 0.421 18 T N 2.063 116.493 114.554 -0.206 0.000 2.866 18 T HA 0.367 4.713 4.350 -0.007 0.000 0.293 18 T C 0.247 174.846 174.700 -0.169 0.000 1.005 18 T CA 0.776 62.759 62.100 -0.194 0.000 1.162 18 T CB 0.249 69.006 68.868 -0.184 0.000 0.968 18 T HN 0.660 nan 8.240 nan 0.000 0.530 19 G N 2.398 111.061 108.800 -0.228 0.000 2.341 19 G HA2 0.352 4.308 3.960 -0.007 0.000 0.293 19 G HA3 0.352 4.308 3.960 -0.007 0.000 0.293 19 G C -1.035 173.613 174.900 -0.421 0.000 1.298 19 G CA -0.976 43.919 45.100 -0.343 0.000 0.868 19 G HN 0.566 nan 8.290 nan 0.000 0.540 20 T N 1.037 115.304 114.554 -0.478 0.000 2.749 20 T HA 0.567 4.913 4.350 -0.007 0.000 0.287 20 T C -0.965 173.360 174.700 -0.624 0.000 0.970 20 T CA 0.202 62.014 62.100 -0.479 0.000 0.980 20 T CB 0.460 69.109 68.868 -0.364 0.000 0.924 20 T HN 0.407 nan 8.240 nan 0.000 0.456 21 W N 2.207 123.211 121.300 -0.495 0.000 2.639 21 W HA 0.637 5.293 4.660 -0.006 0.000 0.347 21 W C -0.900 175.407 176.519 -0.352 0.000 1.067 21 W CA -0.973 56.236 57.345 -0.227 0.000 1.218 21 W CB 0.943 30.410 29.460 0.013 0.000 1.393 21 W HN 0.542 nan 8.180 nan 0.000 0.557 22 Y N 1.161 121.757 120.300 0.492 0.000 2.409 22 Y HA 0.668 5.213 4.550 -0.008 0.000 0.343 22 Y C 0.552 176.643 175.900 0.318 0.000 0.973 22 Y CA -1.535 56.771 58.100 0.343 0.000 1.064 22 Y CB 1.249 39.809 38.460 0.167 0.000 1.207 22 Y HN 0.506 nan 8.280 nan 0.000 0.452 23 A N 2.391 125.374 122.820 0.272 0.000 2.272 23 A HA 0.235 4.550 4.320 -0.007 0.000 0.275 23 A C 1.292 178.889 177.584 0.022 0.000 1.096 23 A CA -0.572 51.370 52.037 -0.158 0.000 0.822 23 A CB 0.596 19.423 19.000 -0.288 0.000 1.088 23 A HN 0.834 nan 8.150 nan 0.000 0.495 24 Q N 0.511 120.295 119.800 -0.026 0.000 2.226 24 Q HA -0.116 4.220 4.340 -0.007 0.000 0.204 24 Q C 1.354 177.389 176.000 0.059 0.000 0.975 24 Q CA 1.682 57.511 55.803 0.043 0.000 0.866 24 Q CB -0.620 28.148 28.738 0.050 0.000 0.915 24 Q HN 0.739 nan 8.270 nan 0.000 0.440 25 L N -0.096 121.165 121.223 0.065 0.000 2.275 25 L HA -0.013 4.323 4.340 -0.007 0.000 0.215 25 L C 1.411 178.337 176.870 0.093 0.000 1.119 25 L CA 1.089 55.978 54.840 0.083 0.000 0.790 25 L CB -0.360 41.764 42.059 0.107 0.000 0.919 25 L HN 0.603 nan 8.230 nan 0.000 0.443 26 G N -1.333 107.537 108.800 0.116 0.000 2.179 26 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.220 26 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.220 26 G C 0.352 175.364 174.900 0.186 0.000 0.990 26 G CA 0.234 45.416 45.100 0.138 0.000 0.646 26 G HN 0.315 nan 8.290 nan 0.000 0.517 27 S N 0.602 116.412 115.700 0.184 0.000 2.576 27 S HA 0.520 4.985 4.470 -0.007 0.000 0.272 27 S C 0.394 175.039 174.600 0.074 0.000 1.352 27 S CA 0.765 59.050 58.200 0.143 0.000 1.021 27 S CB 1.265 64.619 63.200 0.256 0.000 0.887 27 S HN 0.476 nan 8.310 nan 0.000 0.542 28 T N 2.814 117.287 114.554 -0.136 0.000 2.792 28 T HA 0.477 4.822 4.350 -0.007 0.000 0.280 28 T C -1.174 173.271 174.700 -0.426 0.000 0.990 28 T CA -0.296 61.666 62.100 -0.230 0.000 0.960 28 T CB 0.483 69.278 68.868 -0.122 0.000 0.939 28 T HN 0.436 nan 8.240 nan 0.000 0.439 29 F N 5.055 124.693 119.950 -0.519 0.000 2.430 29 F HA 0.601 5.124 4.527 -0.006 0.000 0.362 29 F C -1.306 174.284 175.800 -0.350 0.000 1.103 29 F CA -2.065 55.628 58.000 -0.512 0.000 1.045 29 F CB 0.152 38.829 39.000 -0.539 0.000 1.276 29 F HN 0.431 nan 8.300 nan 0.000 0.444 30 I N 7.091 127.460 120.570 -0.335 0.000 2.339 30 I HA 0.497 4.663 4.170 -0.007 0.000 0.290 30 I C -0.820 174.992 176.117 -0.509 0.000 0.994 30 I CA -0.931 60.120 61.300 -0.414 0.000 1.191 30 I CB 1.459 39.311 38.000 -0.246 0.000 1.343 30 I HN 0.288 nan 8.210 nan 0.000 0.458 31 V N 2.680 122.209 119.914 -0.641 0.000 2.876 31 V HA 0.622 4.737 4.120 -0.007 0.000 0.312 31 V C -0.266 175.604 176.094 -0.374 0.000 1.085 31 V CA -0.549 61.388 62.300 -0.606 0.000 0.945 31 V CB 1.919 33.175 31.823 -0.945 0.000 1.017 31 V HN 0.652 nan 8.190 nan 0.000 0.428 32 T N 2.637 117.020 114.554 -0.285 0.000 2.881 32 T HA 0.693 5.039 4.350 -0.007 0.000 0.291 32 T C -0.180 174.399 174.700 -0.201 0.000 0.990 32 T CA -0.137 61.836 62.100 -0.211 0.000 0.976 32 T CB 1.473 70.256 68.868 -0.142 0.000 0.970 32 T HN 1.171 nan 8.240 nan 0.000 0.438 33 A N 2.990 125.663 122.820 -0.246 0.000 2.294 33 A HA 0.724 5.040 4.320 -0.007 0.000 0.316 33 A C 0.827 178.391 177.584 -0.033 0.000 1.359 33 A CA -0.584 51.285 52.037 -0.279 0.000 0.956 33 A CB 0.082 18.620 19.000 -0.770 0.000 1.155 33 A HN 0.914 nan 8.150 nan 0.000 0.544 34 G N 0.658 109.520 108.800 0.104 0.000 2.569 34 G HA2 0.453 4.409 3.960 -0.007 0.000 0.249 34 G HA3 0.453 4.409 3.960 -0.007 0.000 0.249 34 G C 1.038 176.042 174.900 0.173 0.000 1.216 34 G CA 0.097 45.260 45.100 0.106 0.000 0.845 34 G HN 1.302 nan 8.290 nan 0.000 0.568 35 A N 0.602 123.478 122.820 0.093 0.000 2.172 35 A HA -0.014 4.302 4.320 -0.007 0.000 0.216 35 A C 1.751 179.350 177.584 0.024 0.000 1.154 35 A CA 1.752 53.833 52.037 0.072 0.000 0.701 35 A CB -0.184 18.838 19.000 0.037 0.000 0.789 35 A HN 0.637 nan 8.150 nan 0.000 0.465 36 D N -1.987 118.428 120.400 0.024 0.000 2.349 36 D HA 0.255 4.890 4.640 -0.007 0.000 0.224 36 D C 1.126 177.391 176.300 -0.059 0.000 1.029 36 D CA 0.731 54.724 54.000 -0.013 0.000 0.879 36 D CB -0.650 40.152 40.800 0.004 0.000 0.906 36 D HN 0.691 nan 8.370 nan 0.000 0.528 37 G N -0.599 108.137 108.800 -0.107 0.000 2.141 37 G HA2 -0.100 3.855 3.960 -0.007 0.000 0.242 37 G HA3 -0.100 3.855 3.960 -0.007 0.000 0.242 37 G C 0.392 175.295 174.900 0.005 0.000 0.982 37 G CA 0.035 44.930 45.100 -0.342 0.000 0.662 37 G HN 0.798 nan 8.290 nan 0.000 0.527 38 A N -0.568 122.352 122.820 0.167 0.000 2.302 38 A HA 0.847 5.162 4.320 -0.007 0.000 0.285 38 A C -0.323 177.400 177.584 0.231 0.000 1.105 38 A CA -0.223 51.916 52.037 0.169 0.000 0.816 38 A CB 1.125 20.178 19.000 0.089 0.000 1.067 38 A HN 0.948 nan 8.150 nan 0.000 0.489 39 L N 1.442 122.755 121.223 0.150 0.000 2.356 39 L HA 0.703 5.039 4.340 -0.007 0.000 0.277 39 L C 0.153 177.032 176.870 0.016 0.000 0.996 39 L CA 0.367 55.239 54.840 0.053 0.000 0.822 39 L CB 1.928 44.043 42.059 0.094 0.000 1.256 39 L HN 0.953 nan 8.230 nan 0.000 0.413 40 T N 0.334 114.856 114.554 -0.053 0.000 2.993 40 T HA 0.947 5.293 4.350 -0.007 0.000 0.312 40 T C -0.355 174.284 174.700 -0.103 0.000 1.115 40 T CA -0.092 61.981 62.100 -0.046 0.000 1.027 40 T CB 1.952 70.803 68.868 -0.029 0.000 1.116 40 T HN 0.959 nan 8.240 nan 0.000 0.464 41 G N 1.327 110.081 108.800 -0.077 0.000 2.435 41 G HA2 0.666 4.621 3.960 -0.007 0.000 0.228 41 G HA3 0.666 4.621 3.960 -0.007 0.000 0.228 41 G C -0.831 174.049 174.900 -0.033 0.000 1.198 41 G CA -0.029 45.012 45.100 -0.099 0.000 0.948 41 G HN 1.652 nan 8.290 nan 0.000 0.487 42 T N -2.740 111.800 114.554 -0.022 0.000 2.903 42 T HA 0.697 5.043 4.350 -0.007 0.000 0.299 42 T C -1.775 173.002 174.700 0.129 0.000 1.093 42 T CA -0.594 61.540 62.100 0.057 0.000 1.002 42 T CB 2.431 71.316 68.868 0.029 0.000 1.127 42 T HN 0.927 nan 8.240 nan 0.000 0.488 43 Y N 0.384 120.744 120.300 0.100 0.000 2.409 43 Y HA 0.626 5.172 4.550 -0.007 0.000 0.343 43 Y C -0.339 175.748 175.900 0.312 0.000 0.973 43 Y CA -0.712 57.486 58.100 0.164 0.000 1.064 43 Y CB 2.043 40.559 38.460 0.092 0.000 1.207 43 Y HN 0.953 nan 8.280 nan 0.000 0.452 44 E N 3.448 123.714 120.200 0.109 0.000 2.244 44 E HA 0.321 4.667 4.350 -0.007 0.000 0.260 44 E C -1.438 175.333 176.600 0.285 0.000 0.884 44 E CA -0.484 56.098 56.400 0.304 0.000 0.777 44 E CB 1.345 31.138 29.700 0.155 0.000 1.197 44 E HN 0.536 nan 8.360 nan 0.000 0.416 45 S N 2.705 118.704 115.700 0.498 0.000 2.565 45 S HA 0.415 4.881 4.470 -0.007 0.000 0.274 45 S C 0.864 175.580 174.600 0.194 0.000 1.309 45 S CA 0.219 58.652 58.200 0.388 0.000 1.043 45 S CB 1.299 64.616 63.200 0.195 0.000 0.939 45 S HN 0.642 nan 8.310 nan 0.000 0.504 46 A N 3.859 126.771 122.820 0.153 0.000 2.167 46 A HA 0.359 4.674 4.320 -0.007 0.000 0.214 46 A C 0.764 178.377 177.584 0.047 0.000 1.151 46 A CA 0.901 52.996 52.037 0.096 0.000 0.735 46 A CB -0.504 18.553 19.000 0.095 0.000 0.802 46 A HN 1.248 nan 8.150 nan 0.000 0.467 47 V N -6.069 113.853 119.914 0.013 0.000 3.181 47 V HA 0.895 5.010 4.120 -0.007 0.000 0.308 47 V C 0.303 176.318 176.094 -0.131 0.000 1.214 47 V CA -0.423 61.851 62.300 -0.043 0.000 1.053 47 V CB 0.787 32.586 31.823 -0.039 0.000 1.069 47 V HN 1.896 nan 8.190 nan 0.000 0.441 48 G N 1.478 110.193 108.800 -0.142 0.000 2.698 48 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.225 48 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.225 48 G C -0.303 174.479 174.900 -0.195 0.000 1.345 48 G CA 0.186 45.156 45.100 -0.216 0.000 0.871 48 G HN 1.748 nan 8.290 nan 0.000 0.540 49 N N 1.490 120.046 118.700 -0.240 0.000 3.050 49 N HA 0.560 5.296 4.740 -0.007 0.000 0.289 49 N C 0.131 175.551 175.510 -0.150 0.000 1.209 49 N CA 1.038 53.994 53.050 -0.158 0.000 1.154 49 N CB -0.639 37.763 38.487 -0.141 0.000 1.444 49 N HN 1.458 nan 8.380 nan 0.000 0.529 50 A N 1.672 124.452 122.820 -0.067 0.000 2.574 50 A HA 0.676 4.992 4.320 -0.007 0.000 0.297 50 A C -1.181 176.557 177.584 0.257 0.000 1.062 50 A CA -0.817 51.282 52.037 0.104 0.000 0.686 50 A CB 1.261 20.176 19.000 -0.142 0.000 1.285 50 A HN 0.521 nan 8.150 nan 0.000 0.403 51 E N 1.000 121.477 120.200 0.461 0.000 2.372 51 E HA 0.659 5.005 4.350 -0.007 0.000 0.279 51 E C -0.076 176.644 176.600 0.201 0.000 0.946 51 E CA -0.168 56.379 56.400 0.245 0.000 0.769 51 E CB 1.539 31.293 29.700 0.089 0.000 1.230 51 E HN 1.758 nan 8.360 nan 0.000 0.442 52 S N 0.685 116.445 115.700 0.100 0.000 3.251 52 S HA -0.241 4.225 4.470 -0.007 0.000 0.633 52 S C -0.373 174.292 174.600 0.108 0.000 2.788 52 S CA 0.922 59.151 58.200 0.049 0.000 3.086 52 S CB -0.340 62.838 63.200 -0.038 0.000 0.327 52 S HN 0.704 nan 8.310 nan 0.000 1.718 53 R N -0.044 120.468 120.500 0.020 0.000 2.486 53 R HA 0.598 4.934 4.340 -0.007 0.000 0.286 53 R C -1.169 175.019 176.300 -0.187 0.000 0.999 53 R CA -0.269 55.865 56.100 0.056 0.000 0.993 53 R CB 0.611 30.940 30.300 0.048 0.000 1.084 53 R HN 0.478 nan 8.270 nan 0.000 0.487 54 Y N -0.159 120.231 120.300 0.150 0.000 2.446 54 Y HA 0.257 4.803 4.550 -0.006 0.000 0.345 54 Y C 0.219 176.125 175.900 0.011 0.000 0.984 54 Y CA -1.040 57.093 58.100 0.054 0.000 1.058 54 Y CB 1.504 39.924 38.460 -0.066 0.000 1.220 54 Y HN 0.198 nan 8.280 nan 0.000 0.455 55 V N 4.719 124.697 119.914 0.107 0.000 2.872 55 V HA 0.155 4.270 4.120 -0.007 0.000 0.307 55 V C -0.141 175.987 176.094 0.057 0.000 1.072 55 V CA 0.008 62.342 62.300 0.058 0.000 1.148 55 V CB 0.431 32.272 31.823 0.029 0.000 0.954 55 V HN 0.601 nan 8.190 nan 0.000 0.490 56 L N 2.692 123.951 121.223 0.060 0.000 2.371 56 L HA 0.984 5.320 4.340 -0.007 0.000 0.262 56 L C -0.558 176.361 176.870 0.081 0.000 1.006 56 L CA -0.249 54.647 54.840 0.093 0.000 0.818 56 L CB 2.370 44.507 42.059 0.129 0.000 1.354 56 L HN 0.528 nan 8.230 nan 0.000 0.415 57 T N 0.420 115.049 114.554 0.126 0.000 2.933 57 T HA 0.912 5.258 4.350 -0.007 0.000 0.305 57 T C -0.474 174.341 174.700 0.190 0.000 1.092 57 T CA 0.199 62.368 62.100 0.116 0.000 1.008 57 T CB 1.424 70.338 68.868 0.077 0.000 1.102 57 T HN 1.361 nan 8.240 nan 0.000 0.469 58 G N 2.778 111.689 108.800 0.186 0.000 2.634 58 G HA2 0.697 4.653 3.960 -0.007 0.000 0.309 58 G HA3 0.697 4.653 3.960 -0.007 0.000 0.309 58 G C -1.972 173.046 174.900 0.197 0.000 1.299 58 G CA -0.763 44.477 45.100 0.233 0.000 0.798 58 G HN 0.706 nan 8.290 nan 0.000 0.490 59 R N -0.906 119.724 120.500 0.217 0.000 2.698 59 R HA 0.562 4.898 4.340 -0.007 0.000 0.275 59 R C -1.577 174.884 176.300 0.268 0.000 1.001 59 R CA -0.610 55.608 56.100 0.196 0.000 0.896 59 R CB 1.832 32.193 30.300 0.101 0.000 1.218 59 R HN 0.829 nan 8.270 nan 0.000 0.462 60 Y N -1.865 118.469 120.300 0.057 0.000 2.638 60 Y HA 0.513 5.058 4.550 -0.008 0.000 0.339 60 Y C -0.762 175.162 175.900 0.040 0.000 1.084 60 Y CA -1.707 56.426 58.100 0.055 0.000 1.068 60 Y CB 0.948 39.428 38.460 0.034 0.000 1.294 60 Y HN 0.436 nan 8.280 nan 0.000 0.480 61 D N 0.824 121.204 120.400 -0.032 0.000 2.365 61 D HA 0.188 4.824 4.640 -0.007 0.000 0.237 61 D C 0.631 176.780 176.300 -0.251 0.000 1.190 61 D CA 0.175 54.090 54.000 -0.141 0.000 0.867 61 D CB 1.026 41.832 40.800 0.010 0.000 1.050 61 D HN 0.681 nan 8.370 nan 0.000 0.491 62 S N 2.472 117.893 115.700 -0.465 0.000 2.515 62 S HA 0.051 4.517 4.470 -0.007 0.000 0.231 62 S C 1.038 175.588 174.600 -0.083 0.000 0.987 62 S CA 0.141 58.126 58.200 -0.357 0.000 0.936 62 S CB 0.180 63.171 63.200 -0.347 0.000 0.766 62 S HN 0.483 nan 8.310 nan 0.000 0.528 63 A N 2.419 125.205 122.820 -0.056 0.000 3.258 63 A HA 0.562 4.878 4.320 -0.007 0.000 0.318 63 A C -2.638 174.960 177.584 0.023 0.000 0.990 63 A CA -1.540 50.495 52.037 -0.003 0.000 0.885 63 A CB 0.188 19.180 19.000 -0.014 0.000 1.090 63 A HN 0.277 nan 8.150 nan 0.000 0.479 64 P HA 0.185 nan 4.420 nan 0.000 0.267 64 P C 0.534 177.870 177.300 0.059 0.000 1.195 64 P CA 0.367 63.512 63.100 0.075 0.000 0.773 64 P CB 0.600 32.370 31.700 0.117 0.000 0.837 65 A N 2.240 125.094 122.820 0.056 0.000 2.492 65 A HA 0.249 4.565 4.320 -0.007 0.000 0.236 65 A C 1.188 178.803 177.584 0.052 0.000 1.078 65 A CA 0.517 52.582 52.037 0.047 0.000 0.773 65 A CB -0.549 18.477 19.000 0.042 0.000 1.023 65 A HN 0.637 nan 8.150 nan 0.000 0.504 66 T N -1.803 112.777 114.554 0.043 0.000 3.176 66 T HA 0.193 4.538 4.350 -0.007 0.000 0.263 66 T C 0.175 174.898 174.700 0.038 0.000 1.021 66 T CA 0.452 62.578 62.100 0.044 0.000 0.905 66 T CB -0.193 68.697 68.868 0.037 0.000 1.057 66 T HN 0.716 nan 8.240 nan 0.000 0.558 67 D N 0.730 121.152 120.400 0.037 0.000 2.354 67 D HA 0.290 4.925 4.640 -0.007 0.000 0.209 67 D C 1.689 178.008 176.300 0.032 0.000 1.015 67 D CA 0.643 54.662 54.000 0.031 0.000 0.867 67 D CB -0.348 40.468 40.800 0.028 0.000 0.933 67 D HN 0.506 nan 8.370 nan 0.000 0.520 68 G N -0.598 108.224 108.800 0.038 0.000 2.367 68 G HA2 -0.195 3.760 3.960 -0.007 0.000 0.181 68 G HA3 -0.195 3.760 3.960 -0.007 0.000 0.181 68 G C 0.214 175.138 174.900 0.039 0.000 1.000 68 G CA -0.049 45.072 45.100 0.036 0.000 0.693 68 G HN 0.288 nan 8.290 nan 0.000 0.480 69 S N 1.347 117.074 115.700 0.045 0.000 2.552 69 S HA 0.469 4.934 4.470 -0.007 0.000 0.289 69 S C 1.302 175.943 174.600 0.068 0.000 1.304 69 S CA 0.383 58.614 58.200 0.052 0.000 1.063 69 S CB 0.997 64.229 63.200 0.053 0.000 0.848 69 S HN 1.197 nan 8.310 nan 0.000 0.499 70 G N 2.080 110.922 108.800 0.069 0.000 2.631 70 G HA2 0.339 4.295 3.960 -0.007 0.000 0.271 70 G HA3 0.339 4.295 3.960 -0.007 0.000 0.271 70 G C -0.464 174.522 174.900 0.144 0.000 1.302 70 G CA -0.527 44.630 45.100 0.096 0.000 1.002 70 G HN 0.610 nan 8.290 nan 0.000 0.519 71 T N 0.782 115.467 114.554 0.219 0.000 2.770 71 T HA 0.554 4.899 4.350 -0.007 0.000 0.297 71 T C 0.582 175.413 174.700 0.219 0.000 0.997 71 T CA 0.023 62.264 62.100 0.235 0.000 0.949 71 T CB 1.111 70.169 68.868 0.317 0.000 0.941 71 T HN 0.837 nan 8.240 nan 0.000 0.457 72 A N 4.193 127.112 122.820 0.166 0.000 2.540 72 A HA 0.524 4.840 4.320 -0.007 0.000 0.239 72 A C -0.132 177.570 177.584 0.196 0.000 1.061 72 A CA 0.003 52.131 52.037 0.152 0.000 0.758 72 A CB -0.495 18.569 19.000 0.106 0.000 0.991 72 A HN 0.758 nan 8.150 nan 0.000 0.502 73 L N -0.442 120.904 121.223 0.205 0.000 2.720 73 L HA 1.019 5.355 4.340 -0.007 0.000 0.261 73 L C -0.066 176.945 176.870 0.236 0.000 1.046 73 L CA -0.214 54.780 54.840 0.257 0.000 0.886 73 L CB 0.895 43.137 42.059 0.305 0.000 1.493 73 L HN 1.177 nan 8.230 nan 0.000 0.407 74 G N -1.367 107.604 108.800 0.284 0.000 2.698 74 G HA2 0.696 4.652 3.960 -0.007 0.000 0.293 74 G HA3 0.696 4.652 3.960 -0.007 0.000 0.293 74 G C -2.492 172.633 174.900 0.376 0.000 1.437 74 G CA -0.141 45.088 45.100 0.214 0.000 0.852 74 G HN 1.421 nan 8.290 nan 0.000 0.499 75 W N -0.422 120.940 121.300 0.104 0.000 3.066 75 W HA 0.784 5.441 4.660 -0.005 0.000 0.330 75 W C -1.188 175.409 176.519 0.130 0.000 1.253 75 W CA -1.225 56.167 57.345 0.078 0.000 1.187 75 W CB 0.962 30.431 29.460 0.016 0.000 1.434 75 W HN 0.606 nan 8.180 nan 0.000 0.572 76 T N 1.888 116.609 114.554 0.277 0.000 2.876 76 T HA 0.627 4.973 4.350 -0.007 0.000 0.289 76 T C -1.450 173.331 174.700 0.135 0.000 1.014 76 T CA -0.663 61.510 62.100 0.121 0.000 0.986 76 T CB 1.813 70.709 68.868 0.047 0.000 1.021 76 T HN 0.447 nan 8.240 nan 0.000 0.458 77 V N 2.263 122.160 119.914 -0.028 0.000 2.443 77 V HA 0.662 4.778 4.120 -0.007 0.000 0.293 77 V C 0.124 175.891 176.094 -0.546 0.000 1.021 77 V CA -1.101 60.998 62.300 -0.335 0.000 0.848 77 V CB 1.423 32.800 31.823 -0.743 0.000 0.998 77 V HN 1.120 nan 8.190 nan 0.000 0.424 78 A N 4.225 126.842 122.820 -0.339 0.000 2.404 78 A HA 0.392 4.708 4.320 -0.007 0.000 0.273 78 A C -0.155 177.248 177.584 -0.302 0.000 1.144 78 A CA -0.218 51.678 52.037 -0.234 0.000 0.806 78 A CB -0.069 18.897 19.000 -0.056 0.000 1.080 78 A HN 0.950 nan 8.150 nan 0.000 0.509 79 W N 2.805 124.060 121.300 -0.075 0.000 2.423 79 W HA 0.209 4.865 4.660 -0.008 0.000 0.447 79 W C 0.965 177.513 176.519 0.048 0.000 0.711 79 W CA 0.063 57.264 57.345 -0.240 0.000 2.283 79 W CB 0.131 29.389 29.460 -0.337 0.000 0.914 79 W HN 0.578 nan 8.180 nan 0.000 0.641 80 K N 2.468 123.069 120.400 0.335 0.000 2.270 80 K HA 0.259 4.575 4.320 -0.007 0.000 0.255 80 K C -0.214 176.588 176.600 0.337 0.000 0.936 80 K CA -0.422 56.057 56.287 0.321 0.000 0.809 80 K CB 0.913 33.506 32.500 0.155 0.000 1.131 80 K HN 0.149 nan 8.250 nan 0.000 0.427 81 N N 1.651 120.459 118.700 0.179 0.000 3.550 81 N HA 0.161 4.896 4.740 -0.007 0.000 0.345 81 N C 0.011 175.433 175.510 -0.147 0.000 1.647 81 N CA -0.637 52.360 53.050 -0.089 0.000 0.737 81 N CB -0.065 38.170 38.487 -0.420 0.000 2.178 81 N HN 0.422 nan 8.380 nan 0.000 0.638 82 N N -1.131 117.354 118.700 -0.358 0.000 2.459 82 N HA -0.018 4.717 4.740 -0.007 0.000 0.181 82 N C 0.200 175.396 175.510 -0.523 0.000 1.046 82 N CA 1.055 53.799 53.050 -0.509 0.000 0.904 82 N CB -0.035 37.981 38.487 -0.783 0.000 0.964 82 N HN 0.489 nan 8.380 nan 0.000 0.444 83 Y N -0.578 119.708 120.300 -0.023 0.000 2.483 83 Y HA 0.365 4.910 4.550 -0.007 0.000 0.258 83 Y C 0.968 176.887 175.900 0.032 0.000 1.083 83 Y CA -0.192 57.910 58.100 0.002 0.000 1.283 83 Y CB 0.795 39.252 38.460 -0.004 0.000 1.178 83 Y HN -0.194 nan 8.280 nan 0.000 0.515 84 R N 0.625 121.237 120.500 0.186 0.000 2.634 84 R HA 0.267 4.603 4.340 -0.007 0.000 0.263 84 R C -2.223 174.177 176.300 0.168 0.000 1.060 84 R CA -0.566 55.637 56.100 0.172 0.000 0.898 84 R CB 1.405 31.844 30.300 0.231 0.000 1.253 84 R HN 0.006 nan 8.270 nan 0.000 0.461 85 N N 1.637 120.359 118.700 0.036 0.000 2.519 85 N HA 0.347 5.083 4.740 -0.007 0.000 0.286 85 N C -0.429 174.903 175.510 -0.297 0.000 1.079 85 N CA -0.018 52.978 53.050 -0.091 0.000 0.878 85 N CB 2.105 40.475 38.487 -0.196 0.000 1.375 85 N HN 0.672 nan 8.380 nan 0.000 0.514 86 A N 2.176 124.921 122.820 -0.126 0.000 2.218 86 A HA 0.093 4.409 4.320 -0.007 0.000 0.209 86 A C 0.025 177.572 177.584 -0.061 0.000 1.168 86 A CA 0.281 52.251 52.037 -0.111 0.000 0.804 86 A CB -0.528 18.432 19.000 -0.066 0.000 0.834 86 A HN 0.811 nan 8.150 nan 0.000 0.482 87 H N 0.371 119.494 119.070 0.090 0.000 2.677 87 H HA -0.140 4.411 4.556 -0.008 0.000 0.321 87 H C -0.073 175.288 175.328 0.055 0.000 1.171 87 H CA 0.782 56.868 56.048 0.063 0.000 1.139 87 H CB -2.240 27.543 29.762 0.034 0.000 1.515 87 H HN 0.727 nan 8.280 nan 0.000 0.423 88 S N -1.757 114.053 115.700 0.184 0.000 2.596 88 S HA 0.928 5.394 4.470 -0.007 0.000 0.270 88 S C -0.550 174.188 174.600 0.230 0.000 1.155 88 S CA -0.525 57.778 58.200 0.170 0.000 0.827 88 S CB 3.124 66.395 63.200 0.118 0.000 1.130 88 S HN 0.871 nan 8.310 nan 0.000 0.467 89 A N 0.773 123.692 122.820 0.165 0.000 2.455 89 A HA 0.826 5.141 4.320 -0.007 0.000 0.300 89 A C -0.596 176.997 177.584 0.016 0.000 1.040 89 A CA -0.694 51.368 52.037 0.042 0.000 0.697 89 A CB 1.663 20.646 19.000 -0.027 0.000 1.265 89 A HN 0.754 nan 8.150 nan 0.000 0.407 90 T N 2.046 116.546 114.554 -0.090 0.000 2.823 90 T HA 0.694 5.039 4.350 -0.007 0.000 0.279 90 T C 0.018 174.463 174.700 -0.424 0.000 0.998 90 T CA -0.055 61.846 62.100 -0.332 0.000 0.994 90 T CB 1.321 69.799 68.868 -0.650 0.000 0.960 90 T HN 1.008 nan 8.240 nan 0.000 0.448 91 T N 0.441 114.733 114.554 -0.436 0.000 2.792 91 T HA 0.558 4.904 4.350 -0.007 0.000 0.280 91 T C -0.902 173.516 174.700 -0.471 0.000 0.990 91 T CA -0.867 61.037 62.100 -0.327 0.000 0.960 91 T CB 0.922 69.690 68.868 -0.167 0.000 0.939 91 T HN 0.561 nan 8.240 nan 0.000 0.439 92 W N 2.317 123.178 121.300 -0.731 0.000 2.349 92 W HA 0.535 5.191 4.660 -0.006 0.000 0.309 92 W C 0.217 176.387 176.519 -0.581 0.000 1.083 92 W CA -0.890 55.987 57.345 -0.780 0.000 1.224 92 W CB 1.993 30.503 29.460 -1.585 0.000 1.256 92 W HN 0.685 nan 8.180 nan 0.000 0.461 93 S N 2.299 117.947 115.700 -0.087 0.000 2.454 93 S HA 0.877 5.343 4.470 -0.007 0.000 0.306 93 S C -0.013 174.619 174.600 0.054 0.000 1.100 93 S CA -0.018 58.174 58.200 -0.014 0.000 1.087 93 S CB 1.298 64.492 63.200 -0.010 0.000 1.019 93 S HN 0.738 nan 8.310 nan 0.000 0.480 94 G N 2.869 111.730 108.800 0.100 0.000 2.428 94 G HA2 0.510 4.466 3.960 -0.007 0.000 0.305 94 G HA3 0.510 4.466 3.960 -0.007 0.000 0.305 94 G C -2.173 172.823 174.900 0.159 0.000 1.260 94 G CA -0.734 44.448 45.100 0.138 0.000 0.853 94 G HN 0.840 nan 8.290 nan 0.000 0.480 95 Q N -1.276 118.625 119.800 0.168 0.000 2.416 95 Q HA 0.624 4.959 4.340 -0.007 0.000 0.281 95 Q C -1.770 174.347 176.000 0.196 0.000 1.067 95 Q CA -1.081 54.829 55.803 0.178 0.000 0.809 95 Q CB 2.731 31.551 28.738 0.137 0.000 1.418 95 Q HN 0.693 nan 8.270 nan 0.000 0.411 96 Y N 1.452 121.797 120.300 0.074 0.000 2.335 96 Y HA 0.470 5.015 4.550 -0.007 0.000 0.331 96 Y C -1.222 174.726 175.900 0.080 0.000 1.094 96 Y CA -0.373 57.752 58.100 0.042 0.000 1.253 96 Y CB 1.120 39.596 38.460 0.026 0.000 1.203 96 Y HN 0.484 nan 8.280 nan 0.000 0.508 97 V N 7.155 126.819 119.914 -0.417 0.000 2.409 97 V HA 0.541 4.656 4.120 -0.007 0.000 0.291 97 V C 0.650 176.399 176.094 -0.576 0.000 1.020 97 V CA -0.539 61.555 62.300 -0.344 0.000 0.848 97 V CB 0.909 32.661 31.823 -0.118 0.000 0.990 97 V HN 1.058 nan 8.190 nan 0.000 0.430 98 G N 2.320 110.858 108.800 -0.438 0.000 2.616 98 G HA2 0.725 4.681 3.960 -0.007 0.000 0.268 98 G HA3 0.725 4.681 3.960 -0.007 0.000 0.268 98 G C 0.283 175.133 174.900 -0.083 0.000 1.213 98 G CA 0.339 45.290 45.100 -0.249 0.000 0.926 98 G HN 1.467 nan 8.290 nan 0.000 0.523 99 G N -1.564 107.229 108.800 -0.011 0.000 2.278 99 G HA2 0.477 4.432 3.960 -0.007 0.000 0.265 99 G HA3 0.477 4.432 3.960 -0.007 0.000 0.265 99 G C 0.887 175.803 174.900 0.026 0.000 1.329 99 G CA 0.576 45.682 45.100 0.010 0.000 1.017 99 G HN 1.502 nan 8.290 nan 0.000 0.472 100 A N -0.345 122.490 122.820 0.024 0.000 1.845 100 A HA 0.265 4.581 4.320 -0.007 0.000 0.215 100 A C 1.299 178.903 177.584 0.033 0.000 1.195 100 A CA 2.311 54.364 52.037 0.026 0.000 0.616 100 A CB -0.414 18.599 19.000 0.022 0.000 0.832 100 A HN 0.672 nan 8.150 nan 0.000 0.443 101 E N 0.353 120.577 120.200 0.041 0.000 2.206 101 E HA 0.505 4.851 4.350 -0.007 0.000 0.244 101 E C -0.411 176.244 176.600 0.092 0.000 1.055 101 E CA -0.555 55.883 56.400 0.064 0.000 0.970 101 E CB 0.357 30.096 29.700 0.065 0.000 1.256 101 E HN 0.549 nan 8.360 nan 0.000 0.456 102 A N 3.663 126.549 122.820 0.110 0.000 2.531 102 A HA 0.243 4.559 4.320 -0.007 0.000 0.236 102 A C 0.024 177.817 177.584 0.349 0.000 1.062 102 A CA 0.342 52.462 52.037 0.139 0.000 0.760 102 A CB 0.380 19.513 19.000 0.222 0.000 0.995 102 A HN 0.620 nan 8.150 nan 0.000 0.501 103 R N 0.521 121.150 120.500 0.215 0.000 2.808 103 R HA 0.637 4.973 4.340 -0.007 0.000 0.272 103 R C -1.323 175.027 176.300 0.083 0.000 0.995 103 R CA -0.661 55.619 56.100 0.301 0.000 0.917 103 R CB 1.974 32.398 30.300 0.206 0.000 1.217 103 R HN 0.645 nan 8.270 nan 0.000 0.471 104 I N 2.107 122.711 120.570 0.057 0.000 2.354 104 I HA 0.291 4.457 4.170 -0.007 0.000 0.286 104 I C -0.700 175.593 176.117 0.294 0.000 1.007 104 I CA -0.920 60.427 61.300 0.078 0.000 1.167 104 I CB 1.419 39.344 38.000 -0.125 0.000 1.320 104 I HN 0.348 nan 8.210 nan 0.000 0.458 105 N N 5.221 124.056 118.700 0.226 0.000 2.419 105 N HA 0.380 5.116 4.740 -0.007 0.000 0.264 105 N C -0.162 175.504 175.510 0.261 0.000 1.031 105 N CA -0.133 53.056 53.050 0.231 0.000 0.951 105 N CB 1.801 40.373 38.487 0.142 0.000 1.101 105 N HN 0.668 nan 8.380 nan 0.000 0.488 106 T N -0.963 113.794 114.554 0.338 0.000 2.901 106 T HA 0.471 4.816 4.350 -0.007 0.000 0.293 106 T C -0.560 174.303 174.700 0.272 0.000 1.084 106 T CA -0.916 61.378 62.100 0.323 0.000 1.008 106 T CB 2.206 71.361 68.868 0.478 0.000 1.170 106 T HN 0.189 nan 8.240 nan 0.000 0.509 107 Q N 0.801 120.697 119.800 0.160 0.000 2.348 107 Q HA 0.510 4.846 4.340 -0.007 0.000 0.271 107 Q C -1.109 174.889 176.000 -0.004 0.000 1.067 107 Q CA -0.836 54.984 55.803 0.029 0.000 0.839 107 Q CB 2.624 31.338 28.738 -0.040 0.000 1.354 107 Q HN 0.890 nan 8.270 nan 0.000 0.447 108 W N 1.207 122.384 121.300 -0.205 0.000 3.107 108 W HA 0.651 5.310 4.660 -0.001 0.000 0.331 108 W C -2.148 174.150 176.519 -0.368 0.000 1.204 108 W CA -0.946 56.123 57.345 -0.461 0.000 1.184 108 W CB 0.666 29.559 29.460 -0.944 0.000 1.421 108 W HN 0.409 nan 8.180 nan 0.000 0.544 109 L N 4.021 125.245 121.223 0.002 0.000 2.349 109 L HA 0.392 4.728 4.340 -0.007 0.000 0.278 109 L C -0.680 176.215 176.870 0.042 0.000 0.996 109 L CA -0.950 53.898 54.840 0.014 0.000 0.825 109 L CB 1.662 43.683 42.059 -0.064 0.000 1.243 109 L HN 0.316 nan 8.230 nan 0.000 0.412 110 L N 3.417 124.739 121.223 0.165 0.000 2.301 110 L HA 0.513 4.849 4.340 -0.007 0.000 0.278 110 L C -0.319 176.558 176.870 0.012 0.000 1.022 110 L CA 0.251 55.109 54.840 0.030 0.000 0.854 110 L CB 1.368 43.406 42.059 -0.035 0.000 1.226 110 L HN 0.442 nan 8.230 nan 0.000 0.429 111 T N 3.220 117.769 114.554 -0.007 0.000 2.744 111 T HA 0.481 4.827 4.350 -0.007 0.000 0.291 111 T C 0.120 174.820 174.700 0.000 0.000 0.957 111 T CA -0.320 61.771 62.100 -0.014 0.000 1.002 111 T CB 0.664 69.522 68.868 -0.017 0.000 0.919 111 T HN 0.691 nan 8.240 nan 0.000 0.468 112 S N 2.039 117.727 115.700 -0.019 0.000 2.585 112 S HA 0.581 5.047 4.470 -0.007 0.000 0.277 112 S C 0.950 175.547 174.600 -0.005 0.000 1.241 112 S CA -1.021 57.178 58.200 -0.001 0.000 1.041 112 S CB 1.259 64.444 63.200 -0.025 0.000 0.987 112 S HN 0.888 nan 8.310 nan 0.000 0.512 113 G N 1.968 110.783 108.800 0.024 0.000 2.340 113 G HA2 0.427 4.383 3.960 -0.007 0.000 0.245 113 G HA3 0.427 4.383 3.960 -0.007 0.000 0.245 113 G C 0.158 175.042 174.900 -0.026 0.000 1.294 113 G CA -0.178 44.921 45.100 -0.001 0.000 0.896 113 G HN 0.761 nan 8.290 nan 0.000 0.522 114 T N -1.225 113.306 114.554 -0.038 0.000 2.887 114 T HA 0.722 5.068 4.350 -0.007 0.000 0.292 114 T C 0.462 175.141 174.700 -0.034 0.000 1.087 114 T CA -0.189 61.881 62.100 -0.050 0.000 1.009 114 T CB 1.432 70.251 68.868 -0.081 0.000 1.203 114 T HN 0.837 nan 8.240 nan 0.000 0.518 115 T N -0.667 113.871 114.554 -0.027 0.000 2.860 115 T HA 0.294 4.640 4.350 -0.007 0.000 0.299 115 T C 1.089 175.794 174.700 0.008 0.000 1.045 115 T CA -0.533 61.563 62.100 -0.007 0.000 1.071 115 T CB 0.506 69.376 68.868 0.003 0.000 0.985 115 T HN 0.655 nan 8.240 nan 0.000 0.537 116 E N 1.000 121.212 120.200 0.019 0.000 2.077 116 E HA -0.156 4.190 4.350 -0.007 0.000 0.193 116 E C 2.488 179.130 176.600 0.069 0.000 0.989 116 E CA 1.375 57.796 56.400 0.034 0.000 0.800 116 E CB -0.616 29.102 29.700 0.029 0.000 0.746 116 E HN 0.865 nan 8.360 nan 0.000 0.452 117 A N 1.658 124.523 122.820 0.075 0.000 1.986 117 A HA -0.185 4.131 4.320 -0.007 0.000 0.220 117 A C 1.700 179.416 177.584 0.220 0.000 1.171 117 A CA 1.439 53.552 52.037 0.127 0.000 0.640 117 A CB -0.248 18.813 19.000 0.102 0.000 0.811 117 A HN 0.121 nan 8.150 nan 0.000 0.451 118 N N -0.676 118.090 118.700 0.109 0.000 2.230 118 N HA 0.266 5.001 4.740 -0.007 0.000 0.202 118 N C 1.367 176.773 175.510 -0.174 0.000 1.119 118 N CA 0.741 53.785 53.050 -0.009 0.000 0.851 118 N CB 0.060 38.498 38.487 -0.081 0.000 0.990 118 N HN 0.430 nan 8.380 nan 0.000 0.497 119 A N 1.199 124.015 122.820 -0.008 0.000 2.024 119 A HA -0.138 4.178 4.320 -0.007 0.000 0.220 119 A C 1.909 179.471 177.584 -0.037 0.000 1.164 119 A CA 0.929 52.948 52.037 -0.030 0.000 0.643 119 A CB -0.950 18.070 19.000 0.033 0.000 0.806 119 A HN 0.642 nan 8.150 nan 0.000 0.451 120 W N 1.282 122.577 121.300 -0.009 0.000 2.364 120 W HA -0.168 4.486 4.660 -0.009 0.000 0.281 120 W C 0.818 177.330 176.519 -0.012 0.000 1.219 120 W CA 1.319 58.658 57.345 -0.011 0.000 1.220 120 W CB -0.557 28.897 29.460 -0.011 0.000 1.127 120 W HN 0.517 nan 8.180 nan 0.000 0.556 121 K N 1.208 121.043 120.400 -0.941 0.000 2.514 121 K HA 0.245 4.561 4.320 -0.007 0.000 0.207 121 K C 1.461 177.782 176.600 -0.465 0.000 1.035 121 K CA 0.614 56.349 56.287 -0.920 0.000 1.113 121 K CB -0.002 31.532 32.500 -1.610 0.000 0.846 121 K HN -0.023 nan 8.250 nan 0.000 0.491 122 S N -0.126 115.400 115.700 -0.290 0.000 2.428 122 S HA -0.041 4.425 4.470 -0.007 0.000 0.230 122 S C 0.542 175.072 174.600 -0.116 0.000 1.014 122 S CA 0.268 58.365 58.200 -0.172 0.000 0.957 122 S CB -0.285 62.851 63.200 -0.106 0.000 0.784 122 S HN 0.228 nan 8.310 nan 0.000 0.499 123 T N 2.379 116.871 114.554 -0.103 0.000 2.840 123 T HA 0.597 4.942 4.350 -0.007 0.000 0.287 123 T C -0.633 174.034 174.700 -0.055 0.000 0.991 123 T CA -0.634 61.430 62.100 -0.060 0.000 0.964 123 T CB 1.560 70.400 68.868 -0.047 0.000 0.954 123 T HN 0.175 nan 8.240 nan 0.000 0.438 124 L N 2.858 124.076 121.223 -0.009 0.000 2.357 124 L HA 0.789 5.124 4.340 -0.007 0.000 0.273 124 L C -0.042 176.779 176.870 -0.081 0.000 1.080 124 L CA -0.895 53.948 54.840 0.004 0.000 0.803 124 L CB 1.429 43.574 42.059 0.143 0.000 1.174 124 L HN 0.363 nan 8.230 nan 0.000 0.443 125 V N 1.551 121.255 119.914 -0.351 0.000 2.876 125 V HA 1.005 5.121 4.120 -0.007 0.000 0.312 125 V C -0.235 175.152 176.094 -1.178 0.000 1.085 125 V CA 0.213 62.098 62.300 -0.692 0.000 0.945 125 V CB 1.839 33.433 31.823 -0.381 0.000 1.017 125 V HN 0.870 nan 8.190 nan 0.000 0.428 126 G N 3.684 111.388 108.800 -1.827 0.000 2.489 126 G HA2 0.628 4.584 3.960 -0.007 0.000 0.305 126 G HA3 0.628 4.584 3.960 -0.007 0.000 0.305 126 G C -1.769 172.358 174.900 -1.288 0.000 1.311 126 G CA -0.194 43.980 45.100 -1.544 0.000 0.813 126 G HN 1.609 nan 8.290 nan 0.000 0.480 127 H N -1.064 117.736 119.070 -0.449 0.000 2.856 127 H HA 0.731 5.283 4.556 -0.007 0.000 0.355 127 H C -1.922 173.555 175.328 0.248 0.000 1.079 127 H CA -1.010 54.993 56.048 -0.076 0.000 1.240 127 H CB 2.190 31.907 29.762 -0.074 0.000 1.701 127 H HN 0.264 nan 8.280 nan 0.000 0.527 128 D N 2.494 123.188 120.400 0.491 0.000 2.375 128 D HA 0.350 4.986 4.640 -0.007 0.000 0.247 128 D C -0.392 175.988 176.300 0.134 0.000 1.061 128 D CA -0.487 53.678 54.000 0.276 0.000 0.834 128 D CB 2.119 43.105 40.800 0.310 0.000 1.247 128 D HN 0.622 nan 8.370 nan 0.000 0.489 129 T N 1.687 116.226 114.554 -0.026 0.000 2.797 129 T HA 0.494 4.840 4.350 -0.007 0.000 0.279 129 T C -0.295 174.329 174.700 -0.127 0.000 0.991 129 T CA -0.502 61.625 62.100 0.046 0.000 0.979 129 T CB 0.444 69.387 68.868 0.125 0.000 0.943 129 T HN 0.073 nan 8.240 nan 0.000 0.444 130 F N 2.461 122.580 119.950 0.282 0.000 2.426 130 F HA 0.545 5.067 4.527 -0.007 0.000 0.348 130 F C 1.118 177.250 175.800 0.553 0.000 1.124 130 F CA -0.786 57.443 58.000 0.381 0.000 1.008 130 F CB 1.707 40.884 39.000 0.295 0.000 1.139 130 F HN 0.587 nan 8.300 nan 0.000 0.452 131 T N -1.198 113.786 114.554 0.717 0.000 2.926 131 T HA 0.419 4.765 4.350 -0.007 0.000 0.289 131 T C 0.527 175.514 174.700 0.479 0.000 1.054 131 T CA -1.019 61.454 62.100 0.621 0.000 1.015 131 T CB 1.985 71.052 68.868 0.331 0.000 1.167 131 T HN 0.541 nan 8.240 nan 0.000 0.526 132 K N 0.039 120.489 120.400 0.083 0.000 2.426 132 K HA 0.227 4.542 4.320 -0.007 0.000 0.193 132 K C 1.039 177.733 176.600 0.157 0.000 1.028 132 K CA 0.091 56.326 56.287 -0.087 0.000 1.047 132 K CB 0.162 32.424 32.500 -0.395 0.000 0.821 132 K HN 0.465 nan 8.250 nan 0.000 0.513 133 V N 0.000 119.998 119.914 0.139 0.000 2.409 133 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 133 V CA 0.000 62.309 62.300 0.014 0.000 1.235 133 V CB 0.000 31.826 31.823 0.005 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556