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 1hxl_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 3.960 3.960 0.000 0.000 0.244 16 G C 0.000 174.766 174.900 -0.224 0.000 0.946 16 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 17 I N 1.691 122.002 120.570 -0.433 0.000 2.585 17 I HA 0.070 4.240 4.170 0.000 0.000 0.254 17 I C 1.182 177.257 176.117 -0.071 0.000 1.129 17 I CA 0.791 61.885 61.300 -0.345 0.000 1.455 17 I CB -0.110 37.508 38.000 -0.638 0.000 1.111 17 I HN -0.054 nan 8.210 nan 0.000 0.433 18 T N 2.044 116.489 114.554 -0.181 0.000 2.908 18 T HA 0.389 4.739 4.350 0.000 0.000 0.301 18 T C 0.316 174.926 174.700 -0.151 0.000 1.019 18 T CA 0.887 62.883 62.100 -0.173 0.000 1.152 18 T CB 0.494 69.264 68.868 -0.164 0.000 0.966 18 T HN 0.680 nan 8.240 nan 0.000 0.540 19 G N 2.601 111.275 108.800 -0.209 0.000 2.325 19 G HA2 0.204 4.164 3.960 0.000 0.000 0.285 19 G HA3 0.204 4.164 3.960 0.000 0.000 0.285 19 G C -0.845 173.831 174.900 -0.374 0.000 1.303 19 G CA -0.958 43.971 45.100 -0.285 0.000 0.970 19 G HN 0.692 nan 8.290 nan 0.000 0.490 20 T N 0.650 114.923 114.554 -0.470 0.000 2.795 20 T HA 0.609 4.959 4.350 0.000 0.000 0.282 20 T C -1.011 173.237 174.700 -0.752 0.000 0.980 20 T CA 0.266 62.050 62.100 -0.526 0.000 1.012 20 T CB 0.877 69.479 68.868 -0.443 0.000 0.936 20 T HN 0.464 nan 8.240 nan 0.000 0.457 21 W N 1.771 122.752 121.300 -0.531 0.000 2.781 21 W HA 0.638 5.298 4.660 -0.000 0.000 0.345 21 W C -1.210 175.093 176.519 -0.360 0.000 1.085 21 W CA -0.908 56.275 57.345 -0.270 0.000 1.198 21 W CB 1.248 30.772 29.460 0.107 0.000 1.423 21 W HN 0.555 nan 8.180 nan 0.000 0.532 22 Y N 2.301 122.903 120.300 0.503 0.000 2.425 22 Y HA 0.320 4.870 4.550 0.000 0.000 0.344 22 Y C 0.445 176.516 175.900 0.284 0.000 0.969 22 Y CA -1.324 56.971 58.100 0.326 0.000 1.052 22 Y CB 1.248 39.801 38.460 0.154 0.000 1.215 22 Y HN 0.416 nan 8.280 nan 0.000 0.451 23 N N 0.564 119.397 118.700 0.223 0.000 2.604 23 N HA 0.201 4.941 4.740 0.000 0.000 0.297 23 N C -0.204 175.313 175.510 0.011 0.000 1.266 23 N CA -0.723 52.232 53.050 -0.160 0.000 0.961 23 N CB 0.637 38.802 38.487 -0.538 0.000 1.166 23 N HN 0.712 nan 8.380 nan 0.000 0.601 24 Q N -0.698 119.088 119.800 -0.024 0.000 2.280 24 Q HA 0.319 4.659 4.340 0.000 0.000 0.202 24 Q C 0.293 176.313 176.000 0.034 0.000 0.903 24 Q CA 0.161 55.980 55.803 0.027 0.000 0.948 24 Q CB 0.032 28.791 28.738 0.036 0.000 1.058 24 Q HN 0.474 nan 8.270 nan 0.000 0.493 25 L N -0.953 120.293 121.223 0.040 0.000 2.959 25 L HA 0.304 4.644 4.340 0.000 0.000 0.259 25 L C 0.790 177.698 176.870 0.064 0.000 1.185 25 L CA -0.011 54.859 54.840 0.050 0.000 0.998 25 L CB 0.683 42.777 42.059 0.058 0.000 1.337 25 L HN 0.357 nan 8.230 nan 0.000 0.555 26 G N -0.082 108.763 108.800 0.075 0.000 2.136 26 G HA2 -0.245 3.715 3.960 0.000 0.000 0.242 26 G HA3 -0.245 3.715 3.960 0.000 0.000 0.242 26 G C 0.148 175.114 174.900 0.110 0.000 0.989 26 G CA 0.286 45.435 45.100 0.082 0.000 0.682 26 G HN 0.301 nan 8.290 nan 0.000 0.522 27 S N -0.182 115.597 115.700 0.132 0.000 2.608 27 S HA 0.788 5.258 4.470 0.000 0.000 0.291 27 S C 0.153 174.798 174.600 0.073 0.000 1.146 27 S CA -0.094 58.164 58.200 0.096 0.000 1.043 27 S CB 1.850 65.139 63.200 0.149 0.000 1.037 27 S HN 0.394 nan 8.310 nan 0.000 0.520 28 T N 2.766 117.283 114.554 -0.061 0.000 2.807 28 T HA 0.505 4.855 4.350 0.000 0.000 0.279 28 T C -1.312 173.234 174.700 -0.257 0.000 0.993 28 T CA -0.324 61.728 62.100 -0.080 0.000 0.970 28 T CB 0.593 69.457 68.868 -0.007 0.000 0.950 28 T HN 0.426 nan 8.240 nan 0.000 0.441 29 F N 4.561 124.272 119.950 -0.399 0.000 2.427 29 F HA 0.663 5.191 4.527 0.001 0.000 0.348 29 F C -1.260 174.353 175.800 -0.311 0.000 1.125 29 F CA -1.709 56.018 58.000 -0.455 0.000 0.989 29 F CB 0.416 39.073 39.000 -0.572 0.000 1.165 29 F HN 0.436 nan 8.300 nan 0.000 0.442 30 I N 7.641 127.882 120.570 -0.549 0.000 2.355 30 I HA 0.527 4.697 4.170 0.000 0.000 0.288 30 I C -1.000 174.677 176.117 -0.733 0.000 0.999 30 I CA -0.974 59.997 61.300 -0.549 0.000 1.163 30 I CB 1.634 39.454 38.000 -0.300 0.000 1.316 30 I HN 0.447 nan 8.210 nan 0.000 0.454 31 V N 5.245 124.685 119.914 -0.791 0.000 3.049 31 V HA 0.591 4.711 4.120 0.000 0.000 0.309 31 V C -0.716 175.133 176.094 -0.409 0.000 1.148 31 V CA -0.054 61.828 62.300 -0.697 0.000 0.990 31 V CB 2.881 34.038 31.823 -1.111 0.000 1.039 31 V HN 0.732 nan 8.190 nan 0.000 0.430 32 T N 4.563 118.941 114.554 -0.294 0.000 2.812 32 T HA 0.721 5.071 4.350 0.000 0.000 0.282 32 T C -0.410 174.184 174.700 -0.177 0.000 0.990 32 T CA 0.081 62.059 62.100 -0.204 0.000 0.960 32 T CB 1.387 70.171 68.868 -0.140 0.000 0.948 32 T HN 1.120 nan 8.240 nan 0.000 0.438 33 A N 2.832 125.533 122.820 -0.198 0.000 2.260 33 A HA 0.732 5.052 4.320 0.000 0.000 0.312 33 A C 0.791 178.382 177.584 0.010 0.000 1.321 33 A CA -0.612 51.306 52.037 -0.198 0.000 0.928 33 A CB 0.131 18.789 19.000 -0.571 0.000 1.158 33 A HN 0.930 nan 8.150 nan 0.000 0.542 34 G N 0.527 109.414 108.800 0.144 0.000 2.539 34 G HA2 0.466 4.427 3.960 0.000 0.000 0.258 34 G HA3 0.466 4.427 3.960 0.000 0.000 0.258 34 G C 1.036 176.044 174.900 0.178 0.000 1.202 34 G CA 0.101 45.274 45.100 0.121 0.000 0.851 34 G HN 1.270 nan 8.290 nan 0.000 0.556 35 A N 0.452 123.327 122.820 0.092 0.000 2.067 35 A HA -0.030 4.290 4.320 0.000 0.000 0.219 35 A C 1.845 179.440 177.584 0.018 0.000 1.158 35 A CA 1.930 54.010 52.037 0.072 0.000 0.661 35 A CB -0.205 18.817 19.000 0.037 0.000 0.801 35 A HN 0.644 nan 8.150 nan 0.000 0.452 36 D N -2.243 118.160 120.400 0.006 0.000 2.355 36 D HA 0.252 4.892 4.640 0.000 0.000 0.218 36 D C 1.167 177.398 176.300 -0.114 0.000 1.004 36 D CA 0.947 54.923 54.000 -0.040 0.000 0.880 36 D CB -0.475 40.316 40.800 -0.016 0.000 0.911 36 D HN 0.751 nan 8.370 nan 0.000 0.528 37 G N -0.660 108.030 108.800 -0.185 0.000 2.163 37 G HA2 -0.047 3.913 3.960 0.000 0.000 0.213 37 G HA3 -0.047 3.913 3.960 0.000 0.000 0.213 37 G C 0.352 175.202 174.900 -0.084 0.000 0.991 37 G CA -0.010 44.803 45.100 -0.477 0.000 0.653 37 G HN 0.763 nan 8.290 nan 0.000 0.518 38 A N 0.128 123.009 122.820 0.102 0.000 2.316 38 A HA 0.829 5.149 4.320 0.000 0.000 0.284 38 A C 0.086 177.798 177.584 0.214 0.000 1.115 38 A CA -0.120 52.001 52.037 0.139 0.000 0.812 38 A CB 0.675 19.718 19.000 0.073 0.000 1.064 38 A HN 0.822 nan 8.150 nan 0.000 0.489 39 L N 2.122 123.437 121.223 0.154 0.000 2.356 39 L HA 0.610 4.950 4.340 0.000 0.000 0.277 39 L C -0.037 176.846 176.870 0.021 0.000 0.996 39 L CA -0.418 54.464 54.840 0.071 0.000 0.822 39 L CB 2.294 44.415 42.059 0.103 0.000 1.256 39 L HN 0.929 nan 8.230 nan 0.000 0.413 40 T N -0.517 114.007 114.554 -0.049 0.000 2.909 40 T HA 0.938 5.288 4.350 0.000 0.000 0.299 40 T C -0.226 174.400 174.700 -0.124 0.000 1.073 40 T CA -0.306 61.763 62.100 -0.052 0.000 0.999 40 T CB 2.665 71.513 68.868 -0.033 0.000 1.098 40 T HN 0.894 nan 8.240 nan 0.000 0.477 41 G N 0.935 109.676 108.800 -0.099 0.000 2.399 41 G HA2 0.571 4.531 3.960 0.000 0.000 0.256 41 G HA3 0.571 4.531 3.960 0.000 0.000 0.256 41 G C -0.886 173.976 174.900 -0.064 0.000 1.236 41 G CA -0.086 44.926 45.100 -0.146 0.000 0.914 41 G HN 1.653 nan 8.290 nan 0.000 0.482 42 T N -2.704 111.807 114.554 -0.071 0.000 2.909 42 T HA 0.663 5.013 4.350 0.000 0.000 0.299 42 T C -1.749 173.028 174.700 0.129 0.000 1.073 42 T CA -0.550 61.577 62.100 0.046 0.000 0.999 42 T CB 2.318 71.197 68.868 0.018 0.000 1.098 42 T HN 1.011 nan 8.240 nan 0.000 0.477 43 Y N 1.878 122.262 120.300 0.139 0.000 2.341 43 Y HA 0.561 5.111 4.550 0.000 0.000 0.338 43 Y C 0.058 176.147 175.900 0.314 0.000 0.965 43 Y CA -0.463 57.772 58.100 0.225 0.000 1.108 43 Y CB 1.181 39.782 38.460 0.235 0.000 1.180 43 Y HN 0.995 nan 8.280 nan 0.000 0.458 44 E N 2.033 122.324 120.200 0.150 0.000 2.446 44 E HA 0.577 4.927 4.350 0.000 0.000 0.276 44 E C -1.141 175.546 176.600 0.145 0.000 0.969 44 E CA -1.174 55.359 56.400 0.220 0.000 0.800 44 E CB 1.411 31.180 29.700 0.114 0.000 1.341 44 E HN 0.497 nan 8.360 nan 0.000 0.460 45 S N -0.054 115.747 115.700 0.168 0.000 2.617 45 S HA 0.380 4.850 4.470 0.000 0.000 0.259 45 S C 1.347 176.001 174.600 0.090 0.000 1.301 45 S CA -0.118 58.157 58.200 0.126 0.000 0.984 45 S CB 1.038 64.305 63.200 0.111 0.000 0.954 45 S HN 0.801 nan 8.310 nan 0.000 0.572 46 A N 0.543 123.414 122.820 0.084 0.000 1.917 46 A HA -0.040 4.280 4.320 0.000 0.000 0.219 46 A C 2.128 179.750 177.584 0.063 0.000 1.182 46 A CA 1.980 54.067 52.037 0.082 0.000 0.633 46 A CB -1.470 17.565 19.000 0.058 0.000 0.819 46 A HN 0.753 nan 8.150 nan 0.000 0.448 47 V N -1.190 118.752 119.914 0.046 0.000 2.239 47 V HA 0.219 4.339 4.120 0.000 0.000 0.242 47 V C 2.017 178.128 176.094 0.029 0.000 1.038 47 V CA 1.798 64.115 62.300 0.029 0.000 1.002 47 V CB -1.549 30.284 31.823 0.017 0.000 0.641 47 V HN 1.372 nan 8.190 nan 0.000 0.449 48 G N 1.441 110.261 108.800 0.033 0.000 2.145 48 G HA2 -0.202 3.758 3.960 0.000 0.000 0.176 48 G HA3 -0.202 3.758 3.960 0.000 0.000 0.176 48 G C -0.140 174.759 174.900 -0.001 0.000 1.013 48 G CA 0.095 45.211 45.100 0.027 0.000 0.689 48 G HN 0.898 nan 8.290 nan 0.000 0.506 49 N N -0.314 118.377 118.700 -0.015 0.000 2.415 49 N HA 0.552 5.292 4.740 0.000 0.000 0.248 49 N C 1.691 177.146 175.510 -0.091 0.000 1.271 49 N CA 0.618 53.634 53.050 -0.056 0.000 0.913 49 N CB 0.755 39.200 38.487 -0.068 0.000 1.129 49 N HN 0.720 nan 8.380 nan 0.000 0.444 50 A N 0.671 123.407 122.820 -0.139 0.000 1.948 50 A HA -0.251 4.070 4.320 0.000 0.000 0.220 50 A C 1.662 179.081 177.584 -0.275 0.000 1.177 50 A CA 1.754 53.684 52.037 -0.179 0.000 0.636 50 A CB -0.832 18.044 19.000 -0.207 0.000 0.815 50 A HN 0.817 nan 8.150 nan 0.000 0.449 51 E N 0.153 120.120 120.200 -0.389 0.000 2.418 51 E HA -0.035 4.316 4.350 0.000 0.000 0.197 51 E C 1.795 178.305 176.600 -0.151 0.000 1.026 51 E CA 1.002 57.191 56.400 -0.352 0.000 0.862 51 E CB -0.200 29.295 29.700 -0.343 0.000 0.799 51 E HN 0.750 nan 8.360 nan 0.000 0.518 52 S N -0.468 115.178 115.700 -0.089 0.000 2.554 52 S HA 0.224 4.695 4.470 0.000 0.000 0.226 52 S C 0.563 175.214 174.600 0.085 0.000 0.980 52 S CA -0.610 57.637 58.200 0.078 0.000 0.939 52 S CB 0.268 63.539 63.200 0.118 0.000 0.832 52 S HN -0.066 nan 8.310 nan 0.000 0.486 53 R N 0.874 121.289 120.500 -0.142 0.000 2.312 53 R HA 0.554 4.894 4.340 0.000 0.000 0.311 53 R C -1.574 174.550 176.300 -0.294 0.000 1.004 53 R CA -0.367 55.699 56.100 -0.057 0.000 0.902 53 R CB 0.815 31.095 30.300 -0.032 0.000 1.073 53 R HN 0.346 nan 8.270 nan 0.000 0.457 54 Y N 0.090 120.513 120.300 0.205 0.000 2.512 54 Y HA 0.268 4.818 4.550 0.000 0.000 0.348 54 Y C 0.182 176.139 175.900 0.094 0.000 0.990 54 Y CA -1.069 57.124 58.100 0.155 0.000 1.033 54 Y CB 1.621 40.183 38.460 0.171 0.000 1.259 54 Y HN 0.181 nan 8.280 nan 0.000 0.461 55 V N 4.361 124.384 119.914 0.182 0.000 2.686 55 V HA 0.277 4.397 4.120 0.000 0.000 0.295 55 V C -0.296 175.852 176.094 0.090 0.000 1.055 55 V CA -0.262 62.100 62.300 0.103 0.000 1.050 55 V CB 0.679 32.540 31.823 0.063 0.000 0.984 55 V HN 0.577 nan 8.190 nan 0.000 0.482 56 L N 2.969 124.241 121.223 0.082 0.000 2.381 56 L HA 0.983 5.323 4.340 0.000 0.000 0.268 56 L C -0.536 176.385 176.870 0.085 0.000 0.997 56 L CA -0.145 54.756 54.840 0.102 0.000 0.818 56 L CB 2.343 44.477 42.059 0.124 0.000 1.310 56 L HN 0.547 nan 8.230 nan 0.000 0.416 57 T N 1.105 115.738 114.554 0.130 0.000 2.933 57 T HA 0.919 5.269 4.350 0.000 0.000 0.305 57 T C -0.463 174.351 174.700 0.191 0.000 1.092 57 T CA 0.182 62.352 62.100 0.116 0.000 1.008 57 T CB 1.408 70.322 68.868 0.077 0.000 1.102 57 T HN 1.348 nan 8.240 nan 0.000 0.469 58 G N 2.757 111.666 108.800 0.181 0.000 2.634 58 G HA2 0.714 4.675 3.960 0.000 0.000 0.309 58 G HA3 0.714 4.675 3.960 0.000 0.000 0.309 58 G C -1.978 173.037 174.900 0.192 0.000 1.299 58 G CA -0.768 44.473 45.100 0.234 0.000 0.798 58 G HN 0.709 nan 8.290 nan 0.000 0.490 59 R N -1.131 119.497 120.500 0.213 0.000 2.740 59 R HA 0.604 4.945 4.340 0.000 0.000 0.273 59 R C -1.652 174.801 176.300 0.255 0.000 0.998 59 R CA -0.657 55.550 56.100 0.180 0.000 0.900 59 R CB 1.729 32.081 30.300 0.087 0.000 1.223 59 R HN 0.893 nan 8.270 nan 0.000 0.466 60 Y N -2.189 118.146 120.300 0.058 0.000 2.625 60 Y HA 0.447 4.997 4.550 -0.001 0.000 0.338 60 Y C -0.866 175.060 175.900 0.044 0.000 1.123 60 Y CA -1.538 56.597 58.100 0.058 0.000 1.046 60 Y CB 1.092 39.579 38.460 0.044 0.000 1.299 60 Y HN 0.409 nan 8.280 nan 0.000 0.464 61 D N 1.406 121.800 120.400 -0.010 0.000 2.344 61 D HA 0.129 4.769 4.640 0.000 0.000 0.253 61 D C 0.724 176.923 176.300 -0.168 0.000 1.255 61 D CA 0.493 54.438 54.000 -0.093 0.000 0.894 61 D CB 0.960 41.789 40.800 0.048 0.000 1.067 61 D HN 0.691 nan 8.370 nan 0.000 0.492 62 S N 2.340 117.796 115.700 -0.406 0.000 2.607 62 S HA 0.170 4.640 4.470 0.000 0.000 0.224 62 S C 0.884 175.472 174.600 -0.020 0.000 0.969 62 S CA -0.032 58.009 58.200 -0.264 0.000 0.927 62 S CB 0.292 63.281 63.200 -0.351 0.000 0.772 62 S HN 0.449 nan 8.310 nan 0.000 0.533 63 A N 2.496 125.309 122.820 -0.011 0.000 3.410 63 A HA 0.537 4.857 4.320 0.000 0.000 0.276 63 A C -2.472 175.137 177.584 0.042 0.000 0.995 63 A CA -1.265 50.786 52.037 0.024 0.000 0.934 63 A CB 0.308 19.309 19.000 0.002 0.000 1.191 63 A HN 0.390 nan 8.150 nan 0.000 0.511 64 P HA 0.365 nan 4.420 nan 0.000 0.271 64 P C 0.441 177.782 177.300 0.067 0.000 1.233 64 P CA 0.123 63.275 63.100 0.085 0.000 0.789 64 P CB 0.825 32.604 31.700 0.132 0.000 0.951 65 A N 1.408 124.264 122.820 0.059 0.000 2.429 65 A HA 0.292 4.612 4.320 0.000 0.000 0.242 65 A C 1.159 178.774 177.584 0.051 0.000 1.088 65 A CA 0.520 52.586 52.037 0.047 0.000 0.784 65 A CB -0.625 18.399 19.000 0.040 0.000 1.038 65 A HN 0.664 nan 8.150 nan 0.000 0.501 66 T N -2.357 112.222 114.554 0.042 0.000 3.215 66 T HA 0.250 4.600 4.350 0.000 0.000 0.271 66 T C -0.086 174.635 174.700 0.034 0.000 1.012 66 T CA 0.426 62.551 62.100 0.041 0.000 0.899 66 T CB -0.326 68.564 68.868 0.037 0.000 1.089 66 T HN 0.670 nan 8.240 nan 0.000 0.552 67 D N 0.459 120.878 120.400 0.032 0.000 2.340 67 D HA 0.344 4.984 4.640 0.000 0.000 0.217 67 D C 1.607 177.922 176.300 0.025 0.000 1.081 67 D CA 0.189 54.205 54.000 0.026 0.000 0.842 67 D CB -0.393 40.421 40.800 0.023 0.000 0.934 67 D HN 0.476 nan 8.370 nan 0.000 0.511 68 G N -0.727 108.091 108.800 0.030 0.000 2.159 68 G HA2 -0.242 3.718 3.960 0.000 0.000 0.227 68 G HA3 -0.242 3.718 3.960 0.000 0.000 0.227 68 G C 0.300 175.215 174.900 0.025 0.000 0.986 68 G CA 0.036 45.151 45.100 0.026 0.000 0.651 68 G HN 0.368 nan 8.290 nan 0.000 0.523 69 S N 0.115 115.835 115.700 0.033 0.000 2.603 69 S HA 0.630 5.100 4.470 0.000 0.000 0.268 69 S C 1.174 175.800 174.600 0.044 0.000 1.317 69 S CA 0.143 58.364 58.200 0.035 0.000 1.012 69 S CB 1.333 64.557 63.200 0.039 0.000 0.926 69 S HN 1.207 nan 8.310 nan 0.000 0.539 70 G N 0.530 109.356 108.800 0.043 0.000 2.621 70 G HA2 0.408 4.368 3.960 0.000 0.000 0.271 70 G HA3 0.408 4.368 3.960 0.000 0.000 0.271 70 G C -0.712 174.255 174.900 0.112 0.000 1.236 70 G CA -0.419 44.714 45.100 0.055 0.000 0.958 70 G HN 0.570 nan 8.290 nan 0.000 0.512 71 T N 0.822 115.485 114.554 0.182 0.000 2.770 71 T HA 0.550 4.900 4.350 0.000 0.000 0.297 71 T C 0.569 175.398 174.700 0.215 0.000 0.997 71 T CA -0.016 62.224 62.100 0.235 0.000 0.949 71 T CB 1.059 70.144 68.868 0.362 0.000 0.941 71 T HN 0.815 nan 8.240 nan 0.000 0.457 72 A N 4.065 126.983 122.820 0.165 0.000 2.462 72 A HA 0.636 4.956 4.320 0.000 0.000 0.243 72 A C -0.172 177.524 177.584 0.187 0.000 1.076 72 A CA -0.177 51.947 52.037 0.145 0.000 0.773 72 A CB -0.357 18.702 19.000 0.098 0.000 1.010 72 A HN 0.813 nan 8.150 nan 0.000 0.493 73 L N -0.910 120.423 121.223 0.183 0.000 2.765 73 L HA 1.023 5.363 4.340 0.000 0.000 0.263 73 L C -0.197 176.791 176.870 0.196 0.000 1.068 73 L CA -0.030 54.949 54.840 0.231 0.000 0.903 73 L CB 1.109 43.339 42.059 0.285 0.000 1.512 73 L HN 1.319 nan 8.230 nan 0.000 0.404 74 G N -1.257 107.692 108.800 0.248 0.000 2.667 74 G HA2 0.633 4.593 3.960 0.000 0.000 0.294 74 G HA3 0.633 4.593 3.960 0.000 0.000 0.294 74 G C -2.480 172.611 174.900 0.317 0.000 1.467 74 G CA -0.044 45.152 45.100 0.160 0.000 0.852 74 G HN 1.558 nan 8.290 nan 0.000 0.521 75 W N -0.288 121.069 121.300 0.096 0.000 3.074 75 W HA 0.820 5.481 4.660 0.001 0.000 0.332 75 W C -1.053 175.551 176.519 0.140 0.000 1.253 75 W CA -1.254 56.137 57.345 0.077 0.000 1.180 75 W CB 1.029 30.494 29.460 0.008 0.000 1.445 75 W HN 0.612 nan 8.180 nan 0.000 0.573 76 T N 1.659 116.400 114.554 0.311 0.000 2.893 76 T HA 0.671 5.021 4.350 0.000 0.000 0.291 76 T C -1.523 173.258 174.700 0.136 0.000 1.028 76 T CA -0.689 61.499 62.100 0.146 0.000 0.995 76 T CB 1.924 70.816 68.868 0.040 0.000 1.051 76 T HN 0.469 nan 8.240 nan 0.000 0.470 77 V N 1.815 121.685 119.914 -0.072 0.000 2.569 77 V HA 0.722 4.842 4.120 0.000 0.000 0.301 77 V C -0.277 175.402 176.094 -0.691 0.000 1.044 77 V CA -0.990 61.087 62.300 -0.373 0.000 0.874 77 V CB 1.648 33.062 31.823 -0.682 0.000 1.002 77 V HN 1.125 nan 8.190 nan 0.000 0.424 78 A N 3.879 126.433 122.820 -0.444 0.000 2.274 78 A HA 0.582 4.903 4.320 0.000 0.000 0.309 78 A C -0.448 176.920 177.584 -0.360 0.000 1.226 78 A CA -0.437 51.393 52.037 -0.344 0.000 0.853 78 A CB 0.247 19.186 19.000 -0.102 0.000 1.146 78 A HN 0.949 nan 8.150 nan 0.000 0.518 79 W N 2.664 123.914 121.300 -0.083 0.000 1.830 79 W HA 0.296 4.957 4.660 0.000 0.000 0.461 79 W C 0.794 177.346 176.519 0.055 0.000 0.613 79 W CA 0.061 57.274 57.345 -0.220 0.000 2.422 79 W CB 0.023 29.297 29.460 -0.310 0.000 1.059 79 W HN 0.599 nan 8.180 nan 0.000 0.479 80 K N 2.450 123.086 120.400 0.393 0.000 2.482 80 K HA 0.247 4.567 4.320 0.000 0.000 0.251 80 K C -0.552 176.248 176.600 0.334 0.000 0.936 80 K CA -0.573 55.917 56.287 0.338 0.000 0.791 80 K CB 1.078 33.670 32.500 0.153 0.000 1.213 80 K HN 0.153 nan 8.250 nan 0.000 0.428 81 N N 1.240 120.066 118.700 0.211 0.000 3.343 81 N HA 0.224 4.964 4.740 0.000 0.000 0.330 81 N C -0.129 175.395 175.510 0.023 0.000 1.560 81 N CA -0.762 52.318 53.050 0.050 0.000 0.752 81 N CB 0.069 38.457 38.487 -0.165 0.000 1.863 81 N HN 0.402 nan 8.380 nan 0.000 0.636 82 N N -1.116 117.560 118.700 -0.041 0.000 2.571 82 N HA 0.006 4.746 4.740 0.000 0.000 0.189 82 N C -0.140 175.103 175.510 -0.445 0.000 1.154 82 N CA 0.810 53.711 53.050 -0.248 0.000 0.907 82 N CB -0.086 38.173 38.487 -0.379 0.000 0.977 82 N HN 0.503 nan 8.380 nan 0.000 0.449 83 Y N -0.405 119.884 120.300 -0.018 0.000 2.572 83 Y HA 0.330 4.880 4.550 0.000 0.000 0.274 83 Y C 0.685 176.597 175.900 0.020 0.000 1.135 83 Y CA -0.232 57.866 58.100 -0.004 0.000 1.230 83 Y CB 0.712 39.161 38.460 -0.017 0.000 1.293 83 Y HN -0.213 nan 8.280 nan 0.000 0.501 84 R N 0.238 120.859 120.500 0.202 0.000 2.808 84 R HA 0.477 4.817 4.340 0.000 0.000 0.272 84 R C -1.516 174.876 176.300 0.153 0.000 0.995 84 R CA -0.979 55.221 56.100 0.167 0.000 0.917 84 R CB 1.611 32.037 30.300 0.210 0.000 1.217 84 R HN -0.158 nan 8.270 nan 0.000 0.471 85 N N 0.060 118.789 118.700 0.048 0.000 2.519 85 N HA 0.290 5.031 4.740 0.000 0.000 0.291 85 N C -1.171 174.207 175.510 -0.221 0.000 1.107 85 N CA -0.283 52.718 53.050 -0.081 0.000 0.904 85 N CB 2.196 40.542 38.487 -0.235 0.000 1.500 85 N HN 0.741 nan 8.380 nan 0.000 0.510 86 A N 2.279 125.045 122.820 -0.090 0.000 2.387 86 A HA 0.186 4.507 4.320 0.000 0.000 0.234 86 A C -0.029 177.556 177.584 0.001 0.000 1.253 86 A CA -0.035 51.963 52.037 -0.065 0.000 0.894 86 A CB -0.486 18.491 19.000 -0.038 0.000 0.963 86 A HN 0.783 nan 8.150 nan 0.000 0.508 87 H N 0.719 119.850 119.070 0.101 0.000 2.506 87 H HA -0.160 4.396 4.556 0.000 0.000 0.323 87 H C 0.108 175.480 175.328 0.073 0.000 1.076 87 H CA 1.009 57.101 56.048 0.074 0.000 1.108 87 H CB -2.029 27.760 29.762 0.044 0.000 1.569 87 H HN 0.801 nan 8.280 nan 0.000 0.399 88 S N -1.867 113.952 115.700 0.199 0.000 2.611 88 S HA 0.906 5.376 4.470 0.000 0.000 0.268 88 S C -0.800 173.925 174.600 0.209 0.000 1.156 88 S CA -0.532 57.783 58.200 0.192 0.000 0.817 88 S CB 2.865 66.175 63.200 0.183 0.000 1.122 88 S HN 0.927 nan 8.310 nan 0.000 0.466 89 A N 0.550 123.442 122.820 0.121 0.000 2.520 89 A HA 0.847 5.167 4.320 0.000 0.000 0.298 89 A C -0.691 176.845 177.584 -0.080 0.000 1.051 89 A CA -0.707 51.276 52.037 -0.089 0.000 0.690 89 A CB 1.690 20.629 19.000 -0.101 0.000 1.281 89 A HN 0.859 nan 8.150 nan 0.000 0.402 90 T N 1.885 116.291 114.554 -0.246 0.000 2.856 90 T HA 0.747 5.097 4.350 0.000 0.000 0.283 90 T C -0.162 174.271 174.700 -0.445 0.000 1.008 90 T CA -0.132 61.747 62.100 -0.368 0.000 0.997 90 T CB 1.529 70.025 68.868 -0.620 0.000 0.992 90 T HN 1.068 nan 8.240 nan 0.000 0.454 91 T N -0.001 114.295 114.554 -0.429 0.000 2.824 91 T HA 0.619 4.969 4.350 0.000 0.000 0.282 91 T C -1.120 173.337 174.700 -0.406 0.000 0.993 91 T CA -0.863 61.063 62.100 -0.290 0.000 0.967 91 T CB 1.185 69.962 68.868 -0.152 0.000 0.960 91 T HN 0.541 nan 8.240 nan 0.000 0.441 92 W N 1.744 122.680 121.300 -0.607 0.000 2.529 92 W HA 0.601 5.262 4.660 0.001 0.000 0.321 92 W C -0.003 176.182 176.519 -0.557 0.000 1.047 92 W CA -0.819 56.118 57.345 -0.680 0.000 1.216 92 W CB 2.272 30.814 29.460 -1.530 0.000 1.357 92 W HN 0.717 nan 8.180 nan 0.000 0.489 93 S N 1.888 117.539 115.700 -0.082 0.000 2.561 93 S HA 0.869 5.339 4.470 0.000 0.000 0.303 93 S C -0.142 174.471 174.600 0.022 0.000 1.110 93 S CA 0.003 58.180 58.200 -0.037 0.000 1.034 93 S CB 1.337 64.521 63.200 -0.027 0.000 1.010 93 S HN 0.765 nan 8.310 nan 0.000 0.482 94 G N 2.785 111.619 108.800 0.055 0.000 2.450 94 G HA2 0.518 4.479 3.960 0.000 0.000 0.273 94 G HA3 0.518 4.479 3.960 0.000 0.000 0.273 94 G C -2.100 172.870 174.900 0.116 0.000 1.221 94 G CA -0.599 44.557 45.100 0.093 0.000 0.900 94 G HN 0.889 nan 8.290 nan 0.000 0.483 95 Q N -1.285 118.591 119.800 0.127 0.000 2.379 95 Q HA 0.618 4.958 4.340 0.000 0.000 0.278 95 Q C -1.948 174.142 176.000 0.149 0.000 1.068 95 Q CA -1.057 54.829 55.803 0.140 0.000 0.816 95 Q CB 2.663 31.463 28.738 0.103 0.000 1.387 95 Q HN 0.765 nan 8.270 nan 0.000 0.413 96 Y N 1.574 121.903 120.300 0.050 0.000 2.313 96 Y HA 0.556 5.106 4.550 -0.000 0.000 0.332 96 Y C -1.459 174.484 175.900 0.072 0.000 1.071 96 Y CA -0.547 57.567 58.100 0.023 0.000 1.169 96 Y CB 1.394 39.851 38.460 -0.005 0.000 1.192 96 Y HN 0.494 nan 8.280 nan 0.000 0.487 97 V N 7.335 126.845 119.914 -0.674 0.000 2.407 97 V HA 0.534 4.654 4.120 0.000 0.000 0.291 97 V C 0.602 176.252 176.094 -0.740 0.000 1.018 97 V CA -0.438 61.543 62.300 -0.532 0.000 0.842 97 V CB 0.935 32.649 31.823 -0.182 0.000 0.996 97 V HN 1.083 nan 8.190 nan 0.000 0.426 98 G N 2.555 110.971 108.800 -0.640 0.000 2.553 98 G HA2 0.724 4.685 3.960 0.000 0.000 0.278 98 G HA3 0.724 4.685 3.960 0.000 0.000 0.278 98 G C 0.287 175.153 174.900 -0.056 0.000 1.349 98 G CA 0.251 45.201 45.100 -0.250 0.000 1.037 98 G HN 1.602 nan 8.290 nan 0.000 0.508 99 G N -2.658 106.164 108.800 0.037 0.000 2.384 99 G HA2 0.411 4.371 3.960 0.000 0.000 0.668 99 G HA3 0.411 4.371 3.960 0.000 0.000 0.668 99 G C 0.892 175.821 174.900 0.049 0.000 1.280 99 G CA 0.466 45.588 45.100 0.036 0.000 0.992 99 G HN 1.651 nan 8.290 nan 0.000 0.512 100 A N -0.601 122.241 122.820 0.037 0.000 1.940 100 A HA 0.221 4.541 4.320 0.000 0.000 0.219 100 A C 1.536 179.145 177.584 0.043 0.000 1.176 100 A CA 2.714 54.772 52.037 0.034 0.000 0.631 100 A CB -0.217 18.798 19.000 0.026 0.000 0.814 100 A HN 1.550 nan 8.150 nan 0.000 0.446 101 E N 0.107 120.336 120.200 0.049 0.000 2.884 101 E HA 0.553 4.903 4.350 0.000 0.000 0.221 101 E C -0.134 176.524 176.600 0.096 0.000 1.137 101 E CA -0.013 56.427 56.400 0.068 0.000 1.160 101 E CB -0.464 29.270 29.700 0.058 0.000 1.385 101 E HN 0.445 nan 8.360 nan 0.000 0.442 102 A N 3.309 126.205 122.820 0.127 0.000 2.445 102 A HA 0.593 4.913 4.320 0.000 0.000 0.242 102 A C 0.157 177.962 177.584 0.369 0.000 1.075 102 A CA 0.033 52.191 52.037 0.202 0.000 0.777 102 A CB 0.213 19.401 19.000 0.314 0.000 1.013 102 A HN 0.683 nan 8.150 nan 0.000 0.493 103 R N 0.433 121.141 120.500 0.347 0.000 2.716 103 R HA 0.700 5.040 4.340 0.000 0.000 0.271 103 R C -1.937 174.480 176.300 0.196 0.000 1.028 103 R CA -0.868 55.482 56.100 0.417 0.000 0.883 103 R CB 1.074 31.531 30.300 0.262 0.000 1.250 103 R HN 0.426 nan 8.270 nan 0.000 0.465 104 I N 1.769 122.436 120.570 0.162 0.000 2.411 104 I HA 0.306 4.477 4.170 0.000 0.000 0.284 104 I C -0.944 175.329 176.117 0.259 0.000 1.012 104 I CA -0.827 60.528 61.300 0.091 0.000 1.119 104 I CB 1.944 39.846 38.000 -0.163 0.000 1.261 104 I HN 0.608 nan 8.210 nan 0.000 0.448 105 N N 4.608 123.427 118.700 0.199 0.000 2.422 105 N HA 0.516 5.256 4.740 0.000 0.000 0.266 105 N C -0.419 175.221 175.510 0.217 0.000 1.007 105 N CA -0.416 52.755 53.050 0.203 0.000 0.941 105 N CB 1.652 40.214 38.487 0.125 0.000 1.115 105 N HN 0.617 nan 8.380 nan 0.000 0.492 106 T N -0.815 113.911 114.554 0.286 0.000 2.865 106 T HA 0.430 4.780 4.350 0.000 0.000 0.294 106 T C -1.055 173.794 174.700 0.250 0.000 1.119 106 T CA -0.920 61.346 62.100 0.275 0.000 1.007 106 T CB 1.906 71.021 68.868 0.413 0.000 1.225 106 T HN 0.279 nan 8.240 nan 0.000 0.515 107 Q N 0.695 120.585 119.800 0.149 0.000 2.372 107 Q HA 0.505 4.845 4.340 0.000 0.000 0.273 107 Q C -1.254 174.730 176.000 -0.027 0.000 1.078 107 Q CA -0.940 54.861 55.803 -0.003 0.000 0.806 107 Q CB 2.680 31.381 28.738 -0.062 0.000 1.332 107 Q HN 0.856 nan 8.270 nan 0.000 0.435 108 W N 2.030 123.219 121.300 -0.185 0.000 2.975 108 W HA 0.772 5.432 4.660 -0.000 0.000 0.342 108 W C -1.928 174.388 176.519 -0.338 0.000 1.168 108 W CA -1.085 56.002 57.345 -0.430 0.000 1.141 108 W CB 0.810 29.725 29.460 -0.908 0.000 1.445 108 W HN 0.430 nan 8.180 nan 0.000 0.560 109 L N 3.217 124.461 121.223 0.036 0.000 2.406 109 L HA 0.386 4.726 4.340 0.000 0.000 0.272 109 L C -1.043 175.866 176.870 0.065 0.000 0.980 109 L CA -0.959 53.898 54.840 0.029 0.000 0.831 109 L CB 1.927 43.948 42.059 -0.064 0.000 1.253 109 L HN 0.266 nan 8.230 nan 0.000 0.406 110 L N 3.216 124.540 121.223 0.167 0.000 2.294 110 L HA 0.589 4.929 4.340 0.000 0.000 0.283 110 L C -0.400 176.489 176.870 0.032 0.000 1.015 110 L CA 0.310 55.188 54.840 0.063 0.000 0.831 110 L CB 1.583 43.675 42.059 0.056 0.000 1.217 110 L HN 0.462 nan 8.230 nan 0.000 0.420 111 T N 3.314 117.874 114.554 0.009 0.000 2.794 111 T HA 0.579 4.929 4.350 0.000 0.000 0.280 111 T C -0.150 174.560 174.700 0.017 0.000 0.987 111 T CA -0.391 61.708 62.100 -0.002 0.000 0.993 111 T CB 1.167 70.027 68.868 -0.013 0.000 0.939 111 T HN 0.649 nan 8.240 nan 0.000 0.449 112 S N 1.391 117.091 115.700 0.001 0.000 2.549 112 S HA 0.653 5.123 4.470 0.000 0.000 0.297 112 S C 0.693 175.300 174.600 0.011 0.000 1.115 112 S CA -0.902 57.310 58.200 0.020 0.000 1.059 112 S CB 1.430 64.628 63.200 -0.003 0.000 1.046 112 S HN 0.901 nan 8.310 nan 0.000 0.506 113 G N 1.913 110.735 108.800 0.036 0.000 2.361 113 G HA2 0.459 4.419 3.960 0.000 0.000 0.260 113 G HA3 0.459 4.419 3.960 0.000 0.000 0.260 113 G C 0.088 174.978 174.900 -0.018 0.000 1.261 113 G CA -0.203 44.902 45.100 0.008 0.000 0.897 113 G HN 0.705 nan 8.290 nan 0.000 0.499 114 T N -0.961 113.578 114.554 -0.026 0.000 2.864 114 T HA 0.748 5.098 4.350 0.000 0.000 0.289 114 T C 0.526 175.214 174.700 -0.020 0.000 1.082 114 T CA -0.200 61.881 62.100 -0.032 0.000 1.009 114 T CB 1.481 70.320 68.868 -0.048 0.000 1.234 114 T HN 0.748 nan 8.240 nan 0.000 0.526 115 T N -0.550 113.997 114.554 -0.012 0.000 2.788 115 T HA 0.342 4.692 4.350 0.000 0.000 0.287 115 T C 1.057 175.769 174.700 0.020 0.000 1.007 115 T CA -0.621 61.481 62.100 0.003 0.000 1.005 115 T CB 0.447 69.321 68.868 0.011 0.000 1.012 115 T HN 0.617 nan 8.240 nan 0.000 0.530 116 E N 0.549 120.766 120.200 0.028 0.000 2.110 116 E HA -0.094 4.256 4.350 0.000 0.000 0.193 116 E C 2.413 179.061 176.600 0.079 0.000 0.988 116 E CA 1.403 57.829 56.400 0.044 0.000 0.804 116 E CB -0.841 28.880 29.700 0.034 0.000 0.745 116 E HN 0.822 nan 8.360 nan 0.000 0.458 117 A N 1.516 124.385 122.820 0.082 0.000 2.015 117 A HA -0.122 4.198 4.320 0.000 0.000 0.219 117 A C 1.657 179.377 177.584 0.227 0.000 1.163 117 A CA 1.090 53.203 52.037 0.128 0.000 0.646 117 A CB -0.127 18.929 19.000 0.094 0.000 0.806 117 A HN 0.091 nan 8.150 nan 0.000 0.448 118 N N -0.482 118.297 118.700 0.133 0.000 2.230 118 N HA 0.239 4.979 4.740 0.000 0.000 0.202 118 N C 1.365 176.823 175.510 -0.086 0.000 1.119 118 N CA 0.740 53.815 53.050 0.043 0.000 0.851 118 N CB 0.228 38.693 38.487 -0.036 0.000 0.990 118 N HN 0.416 nan 8.380 nan 0.000 0.497 119 A N 1.269 124.115 122.820 0.043 0.000 2.024 119 A HA -0.136 4.184 4.320 0.000 0.000 0.220 119 A C 1.921 179.507 177.584 0.003 0.000 1.164 119 A CA 0.888 52.933 52.037 0.012 0.000 0.643 119 A CB -0.897 18.139 19.000 0.059 0.000 0.806 119 A HN 0.630 nan 8.150 nan 0.000 0.451 120 W N 1.227 122.523 121.300 -0.005 0.000 2.392 120 W HA -0.083 4.577 4.660 0.000 0.000 0.279 120 W C 0.787 177.301 176.519 -0.008 0.000 1.225 120 W CA 1.237 58.578 57.345 -0.007 0.000 1.233 120 W CB -0.481 28.974 29.460 -0.008 0.000 1.122 120 W HN 0.496 nan 8.180 nan 0.000 0.561 121 K N 1.405 121.180 120.400 -1.042 0.000 2.832 121 K HA 0.283 4.603 4.320 0.000 0.000 0.211 121 K C 1.033 177.346 176.600 -0.478 0.000 1.112 121 K CA 0.508 56.208 56.287 -0.978 0.000 1.108 121 K CB -0.022 31.537 32.500 -1.569 0.000 0.899 121 K HN -0.032 nan 8.250 nan 0.000 0.464 122 S N -0.576 114.952 115.700 -0.287 0.000 2.528 122 S HA 0.029 4.499 4.470 0.000 0.000 0.219 122 S C 0.329 174.865 174.600 -0.107 0.000 0.985 122 S CA -0.114 57.988 58.200 -0.164 0.000 0.914 122 S CB -0.015 63.124 63.200 -0.101 0.000 0.776 122 S HN 0.222 nan 8.310 nan 0.000 0.526 123 T N 2.494 116.984 114.554 -0.107 0.000 2.840 123 T HA 0.596 4.946 4.350 0.000 0.000 0.287 123 T C -0.725 173.938 174.700 -0.061 0.000 0.991 123 T CA -0.583 61.479 62.100 -0.063 0.000 0.964 123 T CB 1.555 70.393 68.868 -0.050 0.000 0.954 123 T HN 0.179 nan 8.240 nan 0.000 0.438 124 L N 2.768 123.984 121.223 -0.012 0.000 2.343 124 L HA 0.814 5.155 4.340 0.000 0.000 0.275 124 L C -0.183 176.639 176.870 -0.081 0.000 1.056 124 L CA -1.044 53.793 54.840 -0.004 0.000 0.804 124 L CB 1.658 43.791 42.059 0.123 0.000 1.203 124 L HN 0.345 nan 8.230 nan 0.000 0.440 125 V N 1.518 121.254 119.914 -0.295 0.000 2.735 125 V HA 0.987 5.107 4.120 0.000 0.000 0.310 125 V C -0.176 175.285 176.094 -1.054 0.000 1.061 125 V CA 0.163 62.110 62.300 -0.588 0.000 0.913 125 V CB 1.758 33.375 31.823 -0.344 0.000 1.005 125 V HN 0.866 nan 8.190 nan 0.000 0.428 126 G N 3.949 111.681 108.800 -1.780 0.000 2.634 126 G HA2 0.691 4.652 3.960 0.000 0.000 0.309 126 G HA3 0.691 4.652 3.960 0.000 0.000 0.309 126 G C -1.612 172.514 174.900 -1.290 0.000 1.299 126 G CA -0.150 43.951 45.100 -1.666 0.000 0.798 126 G HN 1.570 nan 8.290 nan 0.000 0.490 127 H N -1.499 117.247 119.070 -0.541 0.000 2.974 127 H HA 0.784 5.340 4.556 0.000 0.000 0.366 127 H C -1.986 173.524 175.328 0.302 0.000 1.155 127 H CA -0.942 55.054 56.048 -0.086 0.000 1.186 127 H CB 2.491 32.207 29.762 -0.076 0.000 1.799 127 H HN 0.318 nan 8.280 nan 0.000 0.541 128 D N 1.666 122.366 120.400 0.501 0.000 2.671 128 D HA 0.405 5.046 4.640 0.000 0.000 0.232 128 D C -0.666 175.751 176.300 0.194 0.000 1.114 128 D CA -0.479 53.706 54.000 0.309 0.000 0.858 128 D CB 2.635 43.630 40.800 0.324 0.000 1.544 128 D HN 0.632 nan 8.370 nan 0.000 0.471 129 T N 1.703 116.263 114.554 0.010 0.000 2.809 129 T HA 0.474 4.824 4.350 0.000 0.000 0.284 129 T C -0.531 174.146 174.700 -0.038 0.000 0.992 129 T CA -0.444 61.713 62.100 0.096 0.000 0.957 129 T CB 0.321 69.269 68.868 0.134 0.000 0.942 129 T HN 0.058 nan 8.240 nan 0.000 0.439 130 F N 2.407 122.511 119.950 0.256 0.000 2.443 130 F HA 0.633 5.160 4.527 0.001 0.000 0.335 130 F C 1.156 177.275 175.800 0.531 0.000 1.104 130 F CA -0.708 57.503 58.000 0.352 0.000 1.013 130 F CB 1.801 40.965 39.000 0.273 0.000 1.136 130 F HN 0.509 nan 8.300 nan 0.000 0.470 131 T N -1.638 113.353 114.554 0.729 0.000 2.916 131 T HA 0.415 4.765 4.350 0.000 0.000 0.292 131 T C 0.365 175.306 174.700 0.402 0.000 1.064 131 T CA -1.040 61.410 62.100 0.582 0.000 1.011 131 T CB 2.059 71.125 68.868 0.330 0.000 1.152 131 T HN 0.578 nan 8.240 nan 0.000 0.510 132 K N -0.081 120.344 120.400 0.042 0.000 2.418 132 K HA 0.276 4.596 4.320 0.000 0.000 0.195 132 K C 0.056 176.721 176.600 0.108 0.000 1.035 132 K CA 0.280 56.437 56.287 -0.216 0.000 1.003 132 K CB 0.207 32.478 32.500 -0.381 0.000 0.793 132 K HN 0.371 nan 8.250 nan 0.000 0.494 133 V N 1.803 121.812 119.914 0.157 0.000 2.628 133 V HA 0.169 4.290 4.120 0.000 0.000 0.306 133 V C 0.102 176.196 176.094 0.000 0.000 1.045 133 V CA -1.173 61.165 62.300 0.064 0.000 0.905 133 V CB 1.957 33.787 31.823 0.011 0.000 0.997 133 V HN 0.072 nan 8.190 nan 0.000 0.436 134 K N 0.000 120.217 120.400 -0.305 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.072 56.287 -0.358 0.000 0.838 134 K CB 0.000 32.202 32.500 -0.497 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543