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 1swd_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTK 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 3.953 3.960 -0.012 0.000 0.244 16 G C 0.000 174.757 174.900 -0.238 0.000 0.946 16 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 17 I N 2.269 122.505 120.570 -0.557 0.000 2.286 17 I HA 0.050 4.213 4.170 -0.012 0.000 0.245 17 I C 1.145 177.162 176.117 -0.167 0.000 1.104 17 I CA 0.985 62.000 61.300 -0.475 0.000 1.397 17 I CB -0.165 37.405 38.000 -0.716 0.000 1.072 17 I HN 0.078 nan 8.210 nan 0.000 0.417 18 T N 1.695 116.111 114.554 -0.231 0.000 2.908 18 T HA 0.388 4.731 4.350 -0.012 0.000 0.301 18 T C 0.236 174.851 174.700 -0.141 0.000 1.019 18 T CA 0.801 62.784 62.100 -0.196 0.000 1.152 18 T CB 0.426 69.188 68.868 -0.177 0.000 0.966 18 T HN 0.653 nan 8.240 nan 0.000 0.540 19 G N 2.275 110.962 108.800 -0.187 0.000 2.356 19 G HA2 0.306 4.259 3.960 -0.012 0.000 0.288 19 G HA3 0.306 4.259 3.960 -0.012 0.000 0.288 19 G C -0.963 173.730 174.900 -0.345 0.000 1.302 19 G CA -0.969 43.969 45.100 -0.271 0.000 0.887 19 G HN 0.644 nan 8.290 nan 0.000 0.521 20 T N 0.688 114.972 114.554 -0.450 0.000 2.795 20 T HA 0.615 4.958 4.350 -0.012 0.000 0.282 20 T C -1.115 173.190 174.700 -0.658 0.000 0.980 20 T CA 0.284 62.104 62.100 -0.468 0.000 1.012 20 T CB 0.652 69.304 68.868 -0.360 0.000 0.936 20 T HN 0.434 nan 8.240 nan 0.000 0.457 21 W N 2.032 123.001 121.300 -0.553 0.000 2.864 21 W HA 0.649 5.302 4.660 -0.011 0.000 0.343 21 W C -1.196 175.070 176.519 -0.422 0.000 1.109 21 W CA -0.892 56.282 57.345 -0.286 0.000 1.192 21 W CB 1.232 30.670 29.460 -0.037 0.000 1.426 21 W HN 0.557 nan 8.180 nan 0.000 0.529 22 Y N 1.826 122.414 120.300 0.481 0.000 2.536 22 Y HA 0.397 4.940 4.550 -0.012 0.000 0.347 22 Y C 0.373 176.446 175.900 0.287 0.000 1.000 22 Y CA -1.271 57.017 58.100 0.314 0.000 1.051 22 Y CB 1.402 39.946 38.460 0.141 0.000 1.259 22 Y HN 0.434 nan 8.280 nan 0.000 0.468 23 N N 0.026 118.842 118.700 0.193 0.000 2.671 23 N HA 0.113 4.846 4.740 -0.012 0.000 0.303 23 N C 0.632 176.159 175.510 0.028 0.000 1.277 23 N CA -0.823 52.152 53.050 -0.124 0.000 0.933 23 N CB 0.326 38.447 38.487 -0.610 0.000 1.190 23 N HN 0.613 nan 8.380 nan 0.000 0.600 24 Q N -0.386 119.412 119.800 -0.004 0.000 2.439 24 Q HA -0.025 4.308 4.340 -0.012 0.000 0.211 24 Q C 0.777 176.800 176.000 0.039 0.000 0.978 24 Q CA 1.308 57.132 55.803 0.035 0.000 0.897 24 Q CB -0.590 28.170 28.738 0.037 0.000 0.956 24 Q HN 0.753 nan 8.270 nan 0.000 0.483 25 L N -0.358 120.892 121.223 0.046 0.000 2.567 25 L HA 0.257 4.590 4.340 -0.012 0.000 0.225 25 L C 1.104 178.013 176.870 0.065 0.000 1.119 25 L CA 0.449 55.324 54.840 0.058 0.000 0.871 25 L CB 0.057 42.163 42.059 0.079 0.000 1.036 25 L HN 0.435 nan 8.230 nan 0.000 0.459 26 G N -0.237 108.613 108.800 0.082 0.000 2.137 26 G HA2 -0.252 3.701 3.960 -0.012 0.000 0.237 26 G HA3 -0.252 3.701 3.960 -0.012 0.000 0.237 26 G C 0.224 175.211 174.900 0.145 0.000 1.002 26 G CA 0.235 45.396 45.100 0.101 0.000 0.702 26 G HN 0.256 nan 8.290 nan 0.000 0.515 27 S N 0.104 115.889 115.700 0.141 0.000 2.584 27 S HA 0.648 5.111 4.470 -0.012 0.000 0.273 27 S C 0.472 175.118 174.600 0.076 0.000 1.311 27 S CA 0.248 58.503 58.200 0.092 0.000 1.034 27 S CB 1.306 64.578 63.200 0.119 0.000 0.939 27 S HN 0.410 nan 8.310 nan 0.000 0.513 28 T N 3.567 118.062 114.554 -0.098 0.000 2.772 28 T HA 0.403 4.746 4.350 -0.012 0.000 0.288 28 T C -1.045 173.452 174.700 -0.338 0.000 0.994 28 T CA -0.282 61.703 62.100 -0.192 0.000 0.951 28 T CB 0.170 68.979 68.868 -0.098 0.000 0.933 28 T HN 0.416 nan 8.240 nan 0.000 0.447 29 F N 5.458 125.151 119.950 -0.428 0.000 2.375 29 F HA 0.597 5.117 4.527 -0.011 0.000 0.361 29 F C -1.062 174.562 175.800 -0.293 0.000 1.117 29 F CA -2.122 55.619 58.000 -0.433 0.000 1.037 29 F CB 0.288 38.968 39.000 -0.532 0.000 1.192 29 F HN 0.437 nan 8.300 nan 0.000 0.452 30 I N 7.995 128.361 120.570 -0.341 0.000 2.359 30 I HA 0.364 4.527 4.170 -0.012 0.000 0.284 30 I C -0.907 174.914 176.117 -0.492 0.000 1.018 30 I CA -0.888 60.172 61.300 -0.401 0.000 1.173 30 I CB 1.393 39.258 38.000 -0.226 0.000 1.326 30 I HN 0.369 nan 8.210 nan 0.000 0.462 31 V N 5.767 125.280 119.914 -0.669 0.000 2.823 31 V HA 0.598 4.710 4.120 -0.012 0.000 0.312 31 V C -0.325 175.534 176.094 -0.391 0.000 1.072 31 V CA 0.008 61.932 62.300 -0.627 0.000 0.937 31 V CB 2.631 33.791 31.823 -1.104 0.000 1.013 31 V HN 0.727 nan 8.190 nan 0.000 0.430 32 T N 5.559 119.941 114.554 -0.287 0.000 2.812 32 T HA 0.719 5.062 4.350 -0.012 0.000 0.282 32 T C -0.279 174.293 174.700 -0.214 0.000 0.990 32 T CA -0.032 61.938 62.100 -0.216 0.000 0.960 32 T CB 1.432 70.216 68.868 -0.139 0.000 0.948 32 T HN 1.103 nan 8.240 nan 0.000 0.438 33 A N 2.765 125.430 122.820 -0.259 0.000 2.276 33 A HA 0.741 5.054 4.320 -0.012 0.000 0.300 33 A C 0.854 178.422 177.584 -0.027 0.000 1.235 33 A CA -0.590 51.273 52.037 -0.290 0.000 0.867 33 A CB 0.144 18.707 19.000 -0.727 0.000 1.137 33 A HN 0.957 nan 8.150 nan 0.000 0.527 34 G N 0.349 109.231 108.800 0.136 0.000 2.599 34 G HA2 0.461 4.414 3.960 -0.012 0.000 0.264 34 G HA3 0.461 4.414 3.960 -0.012 0.000 0.264 34 G C 1.005 176.021 174.900 0.193 0.000 1.200 34 G CA 0.125 45.304 45.100 0.131 0.000 0.896 34 G HN 1.286 nan 8.290 nan 0.000 0.536 35 A N -0.188 122.688 122.820 0.094 0.000 2.067 35 A HA 0.046 4.359 4.320 -0.012 0.000 0.217 35 A C 1.848 179.440 177.584 0.014 0.000 1.156 35 A CA 1.822 53.898 52.037 0.065 0.000 0.683 35 A CB -0.162 18.857 19.000 0.032 0.000 0.808 35 A HN 0.614 nan 8.150 nan 0.000 0.455 36 D N -2.061 118.346 120.400 0.012 0.000 2.289 36 D HA 0.244 4.876 4.640 -0.012 0.000 0.207 36 D C 1.251 177.500 176.300 -0.085 0.000 0.966 36 D CA 1.080 55.065 54.000 -0.025 0.000 0.868 36 D CB -0.453 40.348 40.800 0.001 0.000 0.943 36 D HN 0.749 nan 8.370 nan 0.000 0.514 37 G N -0.487 108.255 108.800 -0.097 0.000 2.159 37 G HA2 0.035 3.988 3.960 -0.012 0.000 0.170 37 G HA3 0.035 3.988 3.960 -0.012 0.000 0.170 37 G C 0.275 175.215 174.900 0.067 0.000 1.007 37 G CA -0.044 44.865 45.100 -0.318 0.000 0.672 37 G HN 0.714 nan 8.290 nan 0.000 0.507 38 A N 0.242 123.167 122.820 0.175 0.000 2.327 38 A HA 0.800 5.112 4.320 -0.012 0.000 0.283 38 A C -0.222 177.488 177.584 0.211 0.000 1.127 38 A CA -0.157 51.981 52.037 0.168 0.000 0.810 38 A CB 0.852 19.905 19.000 0.088 0.000 1.066 38 A HN 0.727 nan 8.150 nan 0.000 0.492 39 L N 2.254 123.565 121.223 0.147 0.000 2.307 39 L HA 0.666 4.999 4.340 -0.012 0.000 0.284 39 L C 0.520 177.396 176.870 0.011 0.000 1.023 39 L CA 0.303 55.167 54.840 0.039 0.000 0.810 39 L CB 1.391 43.486 42.059 0.059 0.000 1.231 39 L HN 0.921 nan 8.230 nan 0.000 0.423 40 T N -0.128 114.393 114.554 -0.055 0.000 2.903 40 T HA 0.992 5.335 4.350 -0.012 0.000 0.299 40 T C -0.161 174.479 174.700 -0.100 0.000 1.093 40 T CA -0.365 61.707 62.100 -0.046 0.000 1.002 40 T CB 2.400 71.251 68.868 -0.028 0.000 1.127 40 T HN 0.949 nan 8.240 nan 0.000 0.488 41 G N 0.006 108.766 108.800 -0.067 0.000 2.344 41 G HA2 0.479 4.432 3.960 -0.012 0.000 0.282 41 G HA3 0.479 4.432 3.960 -0.012 0.000 0.282 41 G C -1.438 173.449 174.900 -0.022 0.000 1.281 41 G CA -0.479 44.565 45.100 -0.094 0.000 0.877 41 G HN 0.889 nan 8.290 nan 0.000 0.494 42 T N -0.160 114.388 114.554 -0.011 0.000 2.916 42 T HA 0.622 4.965 4.350 -0.012 0.000 0.298 42 T C -1.915 172.874 174.700 0.147 0.000 1.031 42 T CA -0.208 61.934 62.100 0.069 0.000 0.993 42 T CB 1.552 70.438 68.868 0.029 0.000 1.045 42 T HN 0.637 nan 8.240 nan 0.000 0.454 43 Y N 2.018 122.377 120.300 0.098 0.000 2.446 43 Y HA 0.616 5.158 4.550 -0.012 0.000 0.345 43 Y C -0.330 175.736 175.900 0.277 0.000 0.984 43 Y CA -0.879 57.311 58.100 0.150 0.000 1.058 43 Y CB 1.527 40.023 38.460 0.059 0.000 1.220 43 Y HN 0.615 nan 8.280 nan 0.000 0.455 44 E N 3.779 124.040 120.200 0.103 0.000 2.244 44 E HA 0.390 4.733 4.350 -0.012 0.000 0.260 44 E C -1.551 175.172 176.600 0.205 0.000 0.884 44 E CA -0.612 55.957 56.400 0.281 0.000 0.777 44 E CB 1.202 30.996 29.700 0.157 0.000 1.197 44 E HN 0.588 nan 8.360 nan 0.000 0.416 45 S N 3.032 118.993 115.700 0.435 0.000 2.585 45 S HA 0.539 5.002 4.470 -0.012 0.000 0.277 45 S C 0.803 175.495 174.600 0.153 0.000 1.241 45 S CA 0.135 58.531 58.200 0.326 0.000 1.041 45 S CB 1.658 65.044 63.200 0.310 0.000 0.987 45 S HN 0.612 nan 8.310 nan 0.000 0.512 46 A N 2.988 125.873 122.820 0.110 0.000 2.072 46 A HA 0.386 4.699 4.320 -0.012 0.000 0.216 46 A C 0.977 178.575 177.584 0.024 0.000 1.156 46 A CA 0.900 52.976 52.037 0.064 0.000 0.701 46 A CB -0.727 18.311 19.000 0.064 0.000 0.816 46 A HN 1.481 nan 8.150 nan 0.000 0.458 47 V N -5.198 114.714 119.914 -0.003 0.000 3.113 47 V HA 0.876 4.989 4.120 -0.012 0.000 0.316 47 V C 0.517 176.527 176.094 -0.140 0.000 1.125 47 V CA -0.389 61.878 62.300 -0.054 0.000 1.026 47 V CB 0.624 32.419 31.823 -0.045 0.000 1.080 47 V HN 1.857 nan 8.190 nan 0.000 0.444 48 G N 1.697 110.407 108.800 -0.150 0.000 2.698 48 G HA2 -0.253 3.700 3.960 -0.012 0.000 0.233 48 G HA3 -0.253 3.700 3.960 -0.012 0.000 0.233 48 G C -0.136 174.641 174.900 -0.205 0.000 1.352 48 G CA 0.309 45.277 45.100 -0.220 0.000 0.879 48 G HN 1.730 nan 8.290 nan 0.000 0.567 49 N N 1.569 120.115 118.700 -0.257 0.000 2.895 49 N HA 0.567 5.300 4.740 -0.012 0.000 0.277 49 N C 0.026 175.449 175.510 -0.146 0.000 1.185 49 N CA 0.936 53.888 53.050 -0.163 0.000 1.106 49 N CB -0.536 37.867 38.487 -0.140 0.000 1.422 49 N HN 1.583 nan 8.380 nan 0.000 0.521 50 A N 2.144 124.925 122.820 -0.064 0.000 2.566 50 A HA 0.590 4.903 4.320 -0.012 0.000 0.297 50 A C -1.204 176.473 177.584 0.155 0.000 1.059 50 A CA -0.837 51.258 52.037 0.097 0.000 0.691 50 A CB 1.143 20.077 19.000 -0.109 0.000 1.282 50 A HN 0.562 nan 8.150 nan 0.000 0.401 51 E N 1.452 121.804 120.200 0.253 0.000 2.352 51 E HA 0.692 5.035 4.350 -0.012 0.000 0.280 51 E C -0.255 176.345 176.600 0.001 0.000 0.930 51 E CA -0.098 56.357 56.400 0.092 0.000 0.765 51 E CB 1.644 31.334 29.700 -0.016 0.000 1.219 51 E HN 1.584 nan 8.360 nan 0.000 0.434 52 S N 0.427 116.057 115.700 -0.116 0.000 3.717 52 S HA -0.183 4.280 4.470 -0.012 0.000 0.645 52 S C -0.410 174.184 174.600 -0.010 0.000 2.098 52 S CA 0.524 58.593 58.200 -0.218 0.000 2.258 52 S CB -0.148 62.635 63.200 -0.696 0.000 0.326 52 S HN 0.680 nan 8.310 nan 0.000 1.757 53 R N 0.180 120.660 120.500 -0.033 0.000 2.531 53 R HA 0.518 4.851 4.340 -0.012 0.000 0.273 53 R C -0.930 175.340 176.300 -0.051 0.000 1.070 53 R CA -0.070 56.082 56.100 0.087 0.000 1.112 53 R CB 0.303 30.638 30.300 0.057 0.000 1.049 53 R HN 0.460 nan 8.270 nan 0.000 0.508 54 Y N -0.420 119.962 120.300 0.138 0.000 2.524 54 Y HA 0.277 4.821 4.550 -0.011 0.000 0.344 54 Y C 0.180 176.091 175.900 0.018 0.000 1.012 54 Y CA -1.101 57.036 58.100 0.062 0.000 1.068 54 Y CB 1.406 39.832 38.460 -0.056 0.000 1.249 54 Y HN 0.190 nan 8.280 nan 0.000 0.468 55 V N 4.380 124.373 119.914 0.132 0.000 2.637 55 V HA 0.236 4.349 4.120 -0.012 0.000 0.296 55 V C -0.242 175.887 176.094 0.057 0.000 1.046 55 V CA -0.198 62.145 62.300 0.072 0.000 1.066 55 V CB 0.560 32.409 31.823 0.044 0.000 0.968 55 V HN 0.584 nan 8.190 nan 0.000 0.483 56 L N 3.383 124.644 121.223 0.063 0.000 2.323 56 L HA 1.015 5.348 4.340 -0.012 0.000 0.265 56 L C -0.435 176.484 176.870 0.082 0.000 1.012 56 L CA -0.178 54.717 54.840 0.090 0.000 0.820 56 L CB 2.312 44.445 42.059 0.124 0.000 1.334 56 L HN 0.534 nan 8.230 nan 0.000 0.427 57 T N 0.082 114.712 114.554 0.127 0.000 2.923 57 T HA 0.887 5.230 4.350 -0.012 0.000 0.311 57 T C -0.562 174.250 174.700 0.187 0.000 1.183 57 T CA 0.136 62.305 62.100 0.115 0.000 1.020 57 T CB 1.470 70.384 68.868 0.076 0.000 1.165 57 T HN 1.332 nan 8.240 nan 0.000 0.482 58 G N 2.435 111.340 108.800 0.174 0.000 2.682 58 G HA2 0.739 4.692 3.960 -0.012 0.000 0.303 58 G HA3 0.739 4.692 3.960 -0.012 0.000 0.303 58 G C -1.904 173.109 174.900 0.189 0.000 1.341 58 G CA -0.783 44.455 45.100 0.230 0.000 0.784 58 G HN 0.710 nan 8.290 nan 0.000 0.497 59 R N -1.031 119.599 120.500 0.216 0.000 2.771 59 R HA 0.589 4.922 4.340 -0.012 0.000 0.274 59 R C -1.619 174.856 176.300 0.292 0.000 0.987 59 R CA -0.659 55.564 56.100 0.205 0.000 0.908 59 R CB 1.826 32.192 30.300 0.111 0.000 1.213 59 R HN 0.841 nan 8.270 nan 0.000 0.468 60 Y N -2.153 118.181 120.300 0.057 0.000 2.615 60 Y HA 0.454 4.997 4.550 -0.013 0.000 0.341 60 Y C -0.822 175.103 175.900 0.042 0.000 1.089 60 Y CA -1.745 56.389 58.100 0.057 0.000 1.049 60 Y CB 0.937 39.419 38.460 0.037 0.000 1.296 60 Y HN 0.446 nan 8.280 nan 0.000 0.470 61 D N 1.136 121.510 120.400 -0.044 0.000 2.339 61 D HA 0.156 4.789 4.640 -0.012 0.000 0.256 61 D C 0.619 176.730 176.300 -0.317 0.000 1.214 61 D CA 0.474 54.386 54.000 -0.147 0.000 0.877 61 D CB 1.074 41.878 40.800 0.007 0.000 1.111 61 D HN 0.700 nan 8.370 nan 0.000 0.478 62 S N 2.264 117.698 115.700 -0.443 0.000 2.577 62 S HA 0.354 4.817 4.470 -0.012 0.000 0.219 62 S C 0.570 175.099 174.600 -0.119 0.000 0.962 62 S CA -0.131 57.812 58.200 -0.429 0.000 0.921 62 S CB 0.288 63.207 63.200 -0.467 0.000 0.789 62 S HN 0.485 nan 8.310 nan 0.000 0.497 63 A N 2.422 125.198 122.820 -0.073 0.000 3.422 63 A HA 0.551 4.864 4.320 -0.012 0.000 0.271 63 A C -2.762 174.830 177.584 0.012 0.000 1.104 63 A CA -1.086 50.944 52.037 -0.013 0.000 0.899 63 A CB 0.362 19.349 19.000 -0.021 0.000 1.309 63 A HN 0.395 nan 8.150 nan 0.000 0.580 64 P HA 0.374 nan 4.420 nan 0.000 0.271 64 P C 0.667 177.999 177.300 0.054 0.000 1.233 64 P CA 0.203 63.341 63.100 0.063 0.000 0.789 64 P CB 0.702 32.468 31.700 0.111 0.000 0.951 65 A N 1.337 124.188 122.820 0.051 0.000 2.599 65 A HA 0.004 4.317 4.320 -0.012 0.000 0.240 65 A C 1.384 178.996 177.584 0.047 0.000 1.109 65 A CA 0.960 53.023 52.037 0.043 0.000 0.798 65 A CB -0.982 18.043 19.000 0.042 0.000 1.050 65 A HN 0.603 nan 8.150 nan 0.000 0.518 66 T N -0.648 113.929 114.554 0.038 0.000 3.054 66 T HA 0.096 4.439 4.350 -0.012 0.000 0.255 66 T C 0.524 175.244 174.700 0.034 0.000 1.035 66 T CA 0.694 62.816 62.100 0.037 0.000 0.941 66 T CB -0.323 68.562 68.868 0.030 0.000 1.026 66 T HN 0.829 nan 8.240 nan 0.000 0.533 67 D N 0.406 120.826 120.400 0.033 0.000 2.319 67 D HA 0.271 4.904 4.640 -0.012 0.000 0.230 67 D C 1.421 177.739 176.300 0.029 0.000 1.094 67 D CA 0.390 54.407 54.000 0.028 0.000 0.856 67 D CB -0.624 40.191 40.800 0.025 0.000 0.915 67 D HN 0.294 nan 8.370 nan 0.000 0.517 68 G N -0.460 108.362 108.800 0.035 0.000 2.147 68 G HA2 -0.277 3.676 3.960 -0.012 0.000 0.244 68 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.244 68 G C 0.238 175.159 174.900 0.035 0.000 1.005 68 G CA 0.205 45.325 45.100 0.034 0.000 0.713 68 G HN 0.399 nan 8.290 nan 0.000 0.515 69 S N -0.105 115.620 115.700 0.043 0.000 2.601 69 S HA 0.636 5.099 4.470 -0.012 0.000 0.271 69 S C 1.149 175.786 174.600 0.062 0.000 1.305 69 S CA 0.061 58.289 58.200 0.047 0.000 1.022 69 S CB 1.483 64.711 63.200 0.047 0.000 0.940 69 S HN 1.214 nan 8.310 nan 0.000 0.525 70 G N 0.691 109.529 108.800 0.063 0.000 2.599 70 G HA2 0.387 4.340 3.960 -0.012 0.000 0.264 70 G HA3 0.387 4.340 3.960 -0.012 0.000 0.264 70 G C -0.589 174.394 174.900 0.138 0.000 1.200 70 G CA -0.478 44.673 45.100 0.086 0.000 0.896 70 G HN 0.573 nan 8.290 nan 0.000 0.536 71 T N 1.114 115.798 114.554 0.217 0.000 2.727 71 T HA 0.515 4.858 4.350 -0.012 0.000 0.298 71 T C 0.725 175.560 174.700 0.225 0.000 0.942 71 T CA 0.022 62.272 62.100 0.250 0.000 0.997 71 T CB 0.847 69.932 68.868 0.361 0.000 0.917 71 T HN 0.817 nan 8.240 nan 0.000 0.487 72 A N 4.159 127.081 122.820 0.171 0.000 2.498 72 A HA 0.650 4.963 4.320 -0.012 0.000 0.239 72 A C 0.064 177.769 177.584 0.201 0.000 1.068 72 A CA -0.244 51.887 52.037 0.156 0.000 0.766 72 A CB -0.249 18.815 19.000 0.107 0.000 1.003 72 A HN 1.006 nan 8.150 nan 0.000 0.497 73 L N -0.675 120.672 121.223 0.207 0.000 2.869 73 L HA 0.921 5.254 4.340 -0.012 0.000 0.265 73 L C -0.438 176.583 176.870 0.252 0.000 1.011 73 L CA 0.018 55.016 54.840 0.262 0.000 0.913 73 L CB 1.502 43.738 42.059 0.296 0.000 1.490 73 L HN 1.422 nan 8.230 nan 0.000 0.410 74 G N -0.281 108.704 108.800 0.309 0.000 2.667 74 G HA2 0.636 4.589 3.960 -0.012 0.000 0.294 74 G HA3 0.636 4.589 3.960 -0.012 0.000 0.294 74 G C -2.401 172.737 174.900 0.396 0.000 1.467 74 G CA -0.046 45.196 45.100 0.236 0.000 0.852 74 G HN 1.643 nan 8.290 nan 0.000 0.521 75 W N -0.398 120.945 121.300 0.072 0.000 3.005 75 W HA 0.792 5.446 4.660 -0.010 0.000 0.343 75 W C -1.202 175.384 176.519 0.112 0.000 1.243 75 W CA -1.226 56.145 57.345 0.043 0.000 1.186 75 W CB 1.041 30.473 29.460 -0.046 0.000 1.453 75 W HN 0.619 nan 8.180 nan 0.000 0.575 76 T N 1.820 116.496 114.554 0.203 0.000 2.886 76 T HA 0.574 4.917 4.350 -0.012 0.000 0.292 76 T C -1.513 173.246 174.700 0.098 0.000 1.012 76 T CA -0.669 61.475 62.100 0.073 0.000 0.982 76 T CB 1.789 70.670 68.868 0.021 0.000 1.018 76 T HN 0.450 nan 8.240 nan 0.000 0.451 77 V N 2.432 122.309 119.914 -0.062 0.000 2.349 77 V HA 0.659 4.772 4.120 -0.012 0.000 0.284 77 V C 0.273 176.006 176.094 -0.601 0.000 1.014 77 V CA -1.050 61.014 62.300 -0.393 0.000 0.826 77 V CB 1.159 32.500 31.823 -0.803 0.000 1.009 77 V HN 1.121 nan 8.190 nan 0.000 0.431 78 A N 4.318 126.934 122.820 -0.339 0.000 2.404 78 A HA 0.420 4.733 4.320 -0.012 0.000 0.273 78 A C -0.229 177.183 177.584 -0.287 0.000 1.144 78 A CA -0.283 51.611 52.037 -0.238 0.000 0.806 78 A CB -0.011 18.961 19.000 -0.047 0.000 1.080 78 A HN 0.918 nan 8.150 nan 0.000 0.509 79 W N 2.856 124.152 121.300 -0.007 0.000 1.435 79 W HA 0.263 4.915 4.660 -0.013 0.000 0.471 79 W C 0.881 177.552 176.519 0.253 0.000 0.590 79 W CA 0.108 57.416 57.345 -0.062 0.000 2.419 79 W CB 0.053 29.370 29.460 -0.239 0.000 1.251 79 W HN 0.593 nan 8.180 nan 0.000 0.338 80 K N 2.777 123.446 120.400 0.448 0.000 2.345 80 K HA 0.278 4.591 4.320 -0.012 0.000 0.255 80 K C -0.305 176.443 176.600 0.247 0.000 0.934 80 K CA -0.501 55.987 56.287 0.336 0.000 0.801 80 K CB 0.967 33.571 32.500 0.173 0.000 1.137 80 K HN 0.185 nan 8.250 nan 0.000 0.424 81 N N 1.577 120.337 118.700 0.100 0.000 3.506 81 N HA 0.132 4.865 4.740 -0.012 0.000 0.331 81 N C -0.482 175.005 175.510 -0.038 0.000 1.631 81 N CA -0.706 52.301 53.050 -0.071 0.000 0.786 81 N CB 0.039 38.300 38.487 -0.376 0.000 2.023 81 N HN 0.584 nan 8.380 nan 0.000 0.621 82 N N -1.845 116.781 118.700 -0.123 0.000 2.398 82 N HA 0.168 4.901 4.740 -0.012 0.000 0.188 82 N C 0.104 175.432 175.510 -0.303 0.000 1.122 82 N CA 0.213 53.120 53.050 -0.239 0.000 0.866 82 N CB 0.094 38.362 38.487 -0.365 0.000 0.970 82 N HN 0.347 nan 8.380 nan 0.000 0.462 83 Y N 0.770 121.040 120.300 -0.049 0.000 2.396 83 Y HA 0.241 4.784 4.550 -0.012 0.000 0.292 83 Y C 0.960 176.868 175.900 0.013 0.000 1.128 83 Y CA 0.146 58.235 58.100 -0.019 0.000 1.194 83 Y CB 0.444 38.888 38.460 -0.027 0.000 1.124 83 Y HN -0.053 nan 8.280 nan 0.000 0.543 84 R N -0.394 120.222 120.500 0.193 0.000 2.712 84 R HA 0.362 4.695 4.340 -0.012 0.000 0.272 84 R C -2.086 174.311 176.300 0.162 0.000 1.032 84 R CA -0.895 55.295 56.100 0.149 0.000 0.874 84 R CB 1.134 31.532 30.300 0.163 0.000 1.256 84 R HN -0.040 nan 8.270 nan 0.000 0.468 85 N N -0.182 118.549 118.700 0.051 0.000 2.430 85 N HA 0.452 5.185 4.740 -0.012 0.000 0.290 85 N C -0.832 174.558 175.510 -0.200 0.000 1.063 85 N CA -0.147 52.882 53.050 -0.035 0.000 0.883 85 N CB 2.320 40.714 38.487 -0.156 0.000 1.465 85 N HN 0.719 nan 8.380 nan 0.000 0.493 86 A N 2.262 125.047 122.820 -0.058 0.000 2.348 86 A HA 0.190 4.503 4.320 -0.012 0.000 0.224 86 A C -0.131 177.440 177.584 -0.022 0.000 1.227 86 A CA 0.036 52.022 52.037 -0.084 0.000 0.885 86 A CB -0.492 18.472 19.000 -0.060 0.000 0.933 86 A HN 0.801 nan 8.150 nan 0.000 0.506 87 H N 0.482 119.614 119.070 0.103 0.000 2.677 87 H HA -0.146 4.403 4.556 -0.012 0.000 0.321 87 H C 0.110 175.478 175.328 0.066 0.000 1.171 87 H CA 0.808 56.900 56.048 0.072 0.000 1.139 87 H CB -2.121 27.665 29.762 0.040 0.000 1.515 87 H HN 0.851 nan 8.280 nan 0.000 0.423 88 S N -1.756 114.070 115.700 0.210 0.000 2.588 88 S HA 0.908 5.371 4.470 -0.012 0.000 0.269 88 S C -0.805 173.973 174.600 0.296 0.000 1.157 88 S CA -0.453 57.860 58.200 0.188 0.000 0.824 88 S CB 3.057 66.317 63.200 0.099 0.000 1.126 88 S HN 0.987 nan 8.310 nan 0.000 0.464 89 A N 0.881 123.826 122.820 0.208 0.000 2.459 89 A HA 0.791 5.104 4.320 -0.012 0.000 0.296 89 A C -0.591 177.011 177.584 0.031 0.000 1.039 89 A CA -0.642 51.442 52.037 0.079 0.000 0.698 89 A CB 1.713 20.706 19.000 -0.011 0.000 1.261 89 A HN 0.804 nan 8.150 nan 0.000 0.405 90 T N 2.260 116.787 114.554 -0.043 0.000 2.797 90 T HA 0.645 4.988 4.350 -0.012 0.000 0.279 90 T C 0.085 174.521 174.700 -0.440 0.000 0.991 90 T CA 0.034 61.923 62.100 -0.350 0.000 0.979 90 T CB 1.094 69.536 68.868 -0.710 0.000 0.943 90 T HN 0.972 nan 8.240 nan 0.000 0.444 91 T N 1.204 115.506 114.554 -0.421 0.000 2.770 91 T HA 0.505 4.848 4.350 -0.012 0.000 0.283 91 T C -0.589 173.839 174.700 -0.454 0.000 0.988 91 T CA -0.858 61.046 62.100 -0.326 0.000 0.957 91 T CB 0.664 69.429 68.868 -0.171 0.000 0.930 91 T HN 0.514 nan 8.240 nan 0.000 0.443 92 W N 2.248 123.097 121.300 -0.751 0.000 2.390 92 W HA 0.538 5.191 4.660 -0.013 0.000 0.312 92 W C 0.262 176.438 176.519 -0.572 0.000 1.123 92 W CA -0.809 56.053 57.345 -0.805 0.000 1.202 92 W CB 1.964 30.349 29.460 -1.791 0.000 1.251 92 W HN 0.618 nan 8.180 nan 0.000 0.511 93 S N 1.671 117.318 115.700 -0.089 0.000 2.502 93 S HA 0.850 5.313 4.470 -0.012 0.000 0.304 93 S C 0.027 174.663 174.600 0.060 0.000 1.097 93 S CA -0.105 58.084 58.200 -0.017 0.000 1.045 93 S CB 1.377 64.570 63.200 -0.012 0.000 1.019 93 S HN 0.730 nan 8.310 nan 0.000 0.481 94 G N 2.764 111.632 108.800 0.112 0.000 2.510 94 G HA2 0.534 4.487 3.960 -0.012 0.000 0.277 94 G HA3 0.534 4.487 3.960 -0.012 0.000 0.277 94 G C -2.252 172.747 174.900 0.165 0.000 1.223 94 G CA -0.746 44.442 45.100 0.148 0.000 0.887 94 G HN 0.753 nan 8.290 nan 0.000 0.485 95 Q N -1.109 118.796 119.800 0.175 0.000 2.379 95 Q HA 0.595 4.928 4.340 -0.012 0.000 0.278 95 Q C -1.815 174.302 176.000 0.194 0.000 1.068 95 Q CA -1.023 54.886 55.803 0.178 0.000 0.816 95 Q CB 2.795 31.613 28.738 0.133 0.000 1.387 95 Q HN 0.716 nan 8.270 nan 0.000 0.413 96 Y N 1.364 121.710 120.300 0.076 0.000 2.308 96 Y HA 0.561 5.104 4.550 -0.011 0.000 0.329 96 Y C -1.268 174.686 175.900 0.090 0.000 1.111 96 Y CA -0.615 57.514 58.100 0.048 0.000 1.179 96 Y CB 1.315 39.784 38.460 0.015 0.000 1.201 96 Y HN 0.490 nan 8.280 nan 0.000 0.483 97 V N 7.014 126.581 119.914 -0.578 0.000 2.409 97 V HA 0.483 4.596 4.120 -0.012 0.000 0.290 97 V C 0.644 176.335 176.094 -0.672 0.000 1.017 97 V CA -0.572 61.452 62.300 -0.460 0.000 0.841 97 V CB 0.758 32.491 31.823 -0.150 0.000 1.003 97 V HN 1.103 nan 8.190 nan 0.000 0.426 98 G N 2.556 111.013 108.800 -0.573 0.000 2.683 98 G HA2 0.641 4.594 3.960 -0.012 0.000 0.260 98 G HA3 0.641 4.594 3.960 -0.012 0.000 0.260 98 G C 0.322 175.170 174.900 -0.087 0.000 1.238 98 G CA 0.470 45.417 45.100 -0.254 0.000 0.934 98 G HN 1.582 nan 8.290 nan 0.000 0.534 99 G N -2.401 106.399 108.800 0.001 0.000 2.347 99 G HA2 0.465 4.418 3.960 -0.012 0.000 0.341 99 G HA3 0.465 4.418 3.960 -0.012 0.000 0.341 99 G C 0.730 175.647 174.900 0.029 0.000 1.287 99 G CA 0.369 45.477 45.100 0.014 0.000 0.984 99 G HN 1.588 nan 8.290 nan 0.000 0.526 100 A N -0.767 122.068 122.820 0.025 0.000 2.070 100 A HA 0.288 4.601 4.320 -0.012 0.000 0.220 100 A C 1.101 178.703 177.584 0.029 0.000 1.159 100 A CA 2.253 54.305 52.037 0.025 0.000 0.656 100 A CB -0.151 18.861 19.000 0.020 0.000 0.800 100 A HN 0.601 nan 8.150 nan 0.000 0.453 101 E N -0.047 120.176 120.200 0.039 0.000 2.683 101 E HA 0.506 4.849 4.350 -0.012 0.000 0.224 101 E C -0.458 176.195 176.600 0.089 0.000 1.046 101 E CA -0.486 55.949 56.400 0.059 0.000 0.811 101 E CB 1.009 30.746 29.700 0.061 0.000 1.296 101 E HN 0.476 nan 8.360 nan 0.000 0.421 102 A N 3.338 126.224 122.820 0.111 0.000 2.531 102 A HA 0.290 4.603 4.320 -0.012 0.000 0.236 102 A C 0.153 177.980 177.584 0.404 0.000 1.062 102 A CA 0.414 52.576 52.037 0.209 0.000 0.760 102 A CB 0.362 19.552 19.000 0.318 0.000 0.995 102 A HN 0.609 nan 8.150 nan 0.000 0.501 103 R N 1.741 122.455 120.500 0.357 0.000 2.535 103 R HA 0.506 4.839 4.340 -0.012 0.000 0.274 103 R C -1.856 174.550 176.300 0.178 0.000 1.090 103 R CA -0.520 55.803 56.100 0.373 0.000 0.930 103 R CB 1.162 31.587 30.300 0.210 0.000 1.223 103 R HN 0.688 nan 8.270 nan 0.000 0.441 104 I N 4.316 124.975 120.570 0.148 0.000 2.330 104 I HA 0.278 4.441 4.170 -0.012 0.000 0.286 104 I C -0.481 175.822 176.117 0.310 0.000 1.025 104 I CA -0.862 60.505 61.300 0.111 0.000 1.197 104 I CB 1.294 39.213 38.000 -0.134 0.000 1.358 104 I HN 0.385 nan 8.210 nan 0.000 0.467 105 N N 5.327 124.170 118.700 0.240 0.000 2.434 105 N HA 0.408 5.141 4.740 -0.012 0.000 0.272 105 N C -0.149 175.524 175.510 0.270 0.000 1.040 105 N CA -0.190 53.008 53.050 0.247 0.000 0.956 105 N CB 1.828 40.409 38.487 0.157 0.000 1.108 105 N HN 0.617 nan 8.380 nan 0.000 0.481 106 T N -1.097 113.658 114.554 0.335 0.000 2.901 106 T HA 0.449 4.792 4.350 -0.012 0.000 0.293 106 T C -0.694 174.145 174.700 0.231 0.000 1.084 106 T CA -0.944 61.348 62.100 0.320 0.000 1.008 106 T CB 2.275 71.463 68.868 0.535 0.000 1.170 106 T HN 0.152 nan 8.240 nan 0.000 0.509 107 Q N 1.147 121.017 119.800 0.117 0.000 2.342 107 Q HA 0.443 4.776 4.340 -0.012 0.000 0.267 107 Q C -1.084 174.881 176.000 -0.059 0.000 1.038 107 Q CA -0.666 55.114 55.803 -0.039 0.000 0.832 107 Q CB 2.572 31.261 28.738 -0.080 0.000 1.323 107 Q HN 0.900 nan 8.270 nan 0.000 0.448 108 W N 2.302 123.477 121.300 -0.209 0.000 2.950 108 W HA 0.693 5.351 4.660 -0.003 0.000 0.340 108 W C -1.762 174.541 176.519 -0.360 0.000 1.139 108 W CA -1.027 56.032 57.345 -0.477 0.000 1.188 108 W CB 0.874 29.751 29.460 -0.971 0.000 1.426 108 W HN 0.369 nan 8.180 nan 0.000 0.531 109 L N 4.123 125.355 121.223 0.015 0.000 2.349 109 L HA 0.368 4.701 4.340 -0.012 0.000 0.278 109 L C -0.733 176.132 176.870 -0.008 0.000 0.996 109 L CA -1.008 53.851 54.840 0.032 0.000 0.825 109 L CB 1.718 43.748 42.059 -0.049 0.000 1.243 109 L HN 0.296 nan 8.230 nan 0.000 0.412 110 L N 3.473 124.749 121.223 0.088 0.000 2.277 110 L HA 0.530 4.863 4.340 -0.012 0.000 0.284 110 L C -0.362 176.495 176.870 -0.022 0.000 1.028 110 L CA 0.379 55.187 54.840 -0.054 0.000 0.835 110 L CB 1.392 43.344 42.059 -0.178 0.000 1.215 110 L HN 0.444 nan 8.230 nan 0.000 0.425 111 T N 3.394 117.933 114.554 -0.025 0.000 2.771 111 T HA 0.500 4.843 4.350 -0.012 0.000 0.281 111 T C -0.036 174.663 174.700 -0.002 0.000 0.982 111 T CA -0.367 61.721 62.100 -0.020 0.000 0.978 111 T CB 1.015 69.872 68.868 -0.019 0.000 0.930 111 T HN 0.658 nan 8.240 nan 0.000 0.447 112 S N 1.835 117.524 115.700 -0.018 0.000 2.554 112 S HA 0.573 5.036 4.470 -0.012 0.000 0.278 112 S C 0.884 175.484 174.600 0.000 0.000 1.242 112 S CA -0.895 57.305 58.200 0.000 0.000 1.051 112 S CB 1.194 64.376 63.200 -0.029 0.000 0.986 112 S HN 0.889 nan 8.310 nan 0.000 0.502 113 G N 2.259 111.077 108.800 0.030 0.000 2.334 113 G HA2 0.431 4.384 3.960 -0.012 0.000 0.261 113 G HA3 0.431 4.384 3.960 -0.012 0.000 0.261 113 G C 0.121 175.008 174.900 -0.022 0.000 1.257 113 G CA -0.248 44.852 45.100 -0.001 0.000 0.935 113 G HN 0.700 nan 8.290 nan 0.000 0.480 114 T N -0.654 113.878 114.554 -0.037 0.000 2.901 114 T HA 0.714 5.057 4.350 -0.012 0.000 0.293 114 T C 0.581 175.261 174.700 -0.033 0.000 1.084 114 T CA -0.233 61.840 62.100 -0.046 0.000 1.008 114 T CB 1.479 70.302 68.868 -0.075 0.000 1.170 114 T HN 0.732 nan 8.240 nan 0.000 0.509 115 T N -0.552 113.987 114.554 -0.026 0.000 2.734 115 T HA 0.212 4.555 4.350 -0.012 0.000 0.314 115 T C 1.172 175.876 174.700 0.006 0.000 1.057 115 T CA -0.106 61.989 62.100 -0.008 0.000 1.047 115 T CB 0.269 69.139 68.868 0.003 0.000 0.991 115 T HN 0.779 nan 8.240 nan 0.000 0.540 116 E N 0.763 120.974 120.200 0.019 0.000 2.085 116 E HA -0.100 4.243 4.350 -0.012 0.000 0.194 116 E C 2.337 178.978 176.600 0.070 0.000 0.994 116 E CA 1.603 58.024 56.400 0.035 0.000 0.801 116 E CB -0.829 28.890 29.700 0.030 0.000 0.743 116 E HN 0.791 nan 8.360 nan 0.000 0.453 117 A N 0.368 123.234 122.820 0.076 0.000 1.972 117 A HA -0.136 4.177 4.320 -0.012 0.000 0.219 117 A C 1.620 179.329 177.584 0.209 0.000 1.169 117 A CA 1.571 53.685 52.037 0.128 0.000 0.635 117 A CB -0.212 18.845 19.000 0.095 0.000 0.810 117 A HN 0.197 nan 8.150 nan 0.000 0.446 118 N N -0.778 117.973 118.700 0.084 0.000 2.205 118 N HA 0.230 4.963 4.740 -0.012 0.000 0.201 118 N C 1.430 176.814 175.510 -0.209 0.000 1.128 118 N CA 0.753 53.762 53.050 -0.069 0.000 0.867 118 N CB 0.122 38.547 38.487 -0.104 0.000 0.996 118 N HN 0.394 nan 8.380 nan 0.000 0.503 119 A N 1.551 124.351 122.820 -0.033 0.000 2.032 119 A HA -0.153 4.160 4.320 -0.012 0.000 0.221 119 A C 1.933 179.505 177.584 -0.019 0.000 1.165 119 A CA 1.088 53.109 52.037 -0.026 0.000 0.645 119 A CB -1.002 18.021 19.000 0.038 0.000 0.807 119 A HN 0.643 nan 8.150 nan 0.000 0.453 120 W N 1.192 122.489 121.300 -0.005 0.000 2.374 120 W HA -0.133 4.518 4.660 -0.014 0.000 0.288 120 W C 0.827 177.342 176.519 -0.007 0.000 1.218 120 W CA 1.294 58.635 57.345 -0.007 0.000 1.245 120 W CB -0.547 28.909 29.460 -0.007 0.000 1.126 120 W HN 0.493 nan 8.180 nan 0.000 0.545 121 K N 1.404 121.243 120.400 -0.934 0.000 2.699 121 K HA 0.275 4.588 4.320 -0.012 0.000 0.210 121 K C 1.198 177.542 176.600 -0.427 0.000 1.076 121 K CA 0.522 56.307 56.287 -0.837 0.000 1.109 121 K CB -0.027 31.625 32.500 -1.414 0.000 0.862 121 K HN -0.040 nan 8.250 nan 0.000 0.470 122 S N -0.102 115.442 115.700 -0.259 0.000 2.436 122 S HA -0.026 4.437 4.470 -0.012 0.000 0.228 122 S C 0.668 175.204 174.600 -0.105 0.000 1.014 122 S CA 0.184 58.289 58.200 -0.159 0.000 0.950 122 S CB -0.116 63.026 63.200 -0.096 0.000 0.784 122 S HN 0.227 nan 8.310 nan 0.000 0.504 123 T N 2.757 117.259 114.554 -0.087 0.000 2.791 123 T HA 0.585 4.928 4.350 -0.012 0.000 0.288 123 T C -0.516 174.167 174.700 -0.028 0.000 0.999 123 T CA -0.532 61.542 62.100 -0.044 0.000 0.952 123 T CB 1.186 70.036 68.868 -0.030 0.000 0.938 123 T HN 0.157 nan 8.240 nan 0.000 0.444 124 L N 2.987 124.221 121.223 0.018 0.000 2.375 124 L HA 0.718 5.051 4.340 -0.012 0.000 0.271 124 L C 0.084 176.984 176.870 0.050 0.000 1.107 124 L CA -0.820 54.059 54.840 0.064 0.000 0.806 124 L CB 1.278 43.445 42.059 0.179 0.000 1.146 124 L HN 0.315 nan 8.230 nan 0.000 0.447 125 V N 1.594 121.421 119.914 -0.146 0.000 2.680 125 V HA 0.981 5.094 4.120 -0.012 0.000 0.309 125 V C -0.069 175.473 176.094 -0.920 0.000 1.052 125 V CA 0.164 62.215 62.300 -0.414 0.000 0.908 125 V CB 1.672 33.341 31.823 -0.258 0.000 1.001 125 V HN 0.854 nan 8.190 nan 0.000 0.431 126 G N 3.921 111.699 108.800 -1.704 0.000 2.619 126 G HA2 0.685 4.638 3.960 -0.012 0.000 0.305 126 G HA3 0.685 4.638 3.960 -0.012 0.000 0.305 126 G C -1.646 172.385 174.900 -1.448 0.000 1.330 126 G CA -0.234 43.801 45.100 -1.775 0.000 0.789 126 G HN 1.549 nan 8.290 nan 0.000 0.487 127 H N -1.383 117.199 119.070 -0.814 0.000 3.026 127 H HA 0.736 5.289 4.556 -0.005 0.000 0.352 127 H C -1.917 173.477 175.328 0.111 0.000 1.090 127 H CA -0.976 54.899 56.048 -0.289 0.000 1.268 127 H CB 2.296 31.954 29.762 -0.173 0.000 1.816 127 H HN 0.317 nan 8.280 nan 0.000 0.518 128 D N 2.045 122.667 120.400 0.370 0.000 2.527 128 D HA 0.450 5.083 4.640 -0.012 0.000 0.233 128 D C -0.410 176.043 176.300 0.254 0.000 1.063 128 D CA -0.514 53.654 54.000 0.280 0.000 0.880 128 D CB 2.333 43.306 40.800 0.288 0.000 1.457 128 D HN 0.742 nan 8.370 nan 0.000 0.475 129 T N -1.623 112.980 114.554 0.081 0.000 2.881 129 T HA 0.692 5.035 4.350 -0.012 0.000 0.290 129 T C -0.833 173.898 174.700 0.052 0.000 1.000 129 T CA -0.731 61.477 62.100 0.180 0.000 0.978 129 T CB 0.466 69.452 68.868 0.198 0.000 0.997 129 T HN 0.095 nan 8.240 nan 0.000 0.443 130 F N 1.191 121.330 119.950 0.315 0.000 2.443 130 F HA 0.672 5.192 4.527 -0.013 0.000 0.335 130 F C 0.939 177.113 175.800 0.623 0.000 1.104 130 F CA -0.536 57.722 58.000 0.430 0.000 1.013 130 F CB 2.527 41.742 39.000 0.359 0.000 1.136 130 F HN 0.610 nan 8.300 nan 0.000 0.470 131 T N 3.032 118.045 114.554 0.764 0.000 2.908 131 T HA 0.340 4.683 4.350 -0.012 0.000 0.290 131 T C -0.060 174.843 174.700 0.338 0.000 1.034 131 T CA -0.938 61.492 62.100 0.549 0.000 1.010 131 T CB 1.517 70.572 68.868 0.312 0.000 1.068 131 T HN 0.235 nan 8.240 nan 0.000 0.481 132 K N 0.000 120.349 120.400 -0.085 0.000 2.780 132 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 132 K CA 0.000 56.059 56.287 -0.381 0.000 0.838 132 K CB 0.000 32.233 32.500 -0.445 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543