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 1swk_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAFKNNYRN 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 3.957 3.960 -0.005 0.000 0.244 16 G C 0.000 174.774 174.900 -0.210 0.000 0.946 16 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 17 I N 2.265 122.512 120.570 -0.538 0.000 2.315 17 I HA 0.002 4.168 4.170 -0.005 0.000 0.248 17 I C 1.200 177.245 176.117 -0.119 0.000 1.117 17 I CA 0.982 61.987 61.300 -0.493 0.000 1.404 17 I CB -0.284 37.281 38.000 -0.724 0.000 1.071 17 I HN 0.078 nan 8.210 nan 0.000 0.419 18 T N 1.706 116.134 114.554 -0.210 0.000 2.871 18 T HA 0.372 4.719 4.350 -0.005 0.000 0.296 18 T C 0.252 174.865 174.700 -0.144 0.000 0.998 18 T CA 0.854 62.843 62.100 -0.184 0.000 1.162 18 T CB 0.342 69.108 68.868 -0.170 0.000 0.947 18 T HN 0.668 nan 8.240 nan 0.000 0.536 19 G N 2.505 111.187 108.800 -0.197 0.000 2.356 19 G HA2 0.325 4.282 3.960 -0.005 0.000 0.288 19 G HA3 0.325 4.282 3.960 -0.005 0.000 0.288 19 G C -1.019 173.656 174.900 -0.376 0.000 1.302 19 G CA -0.926 43.991 45.100 -0.305 0.000 0.887 19 G HN 0.612 nan 8.290 nan 0.000 0.521 20 T N 0.725 114.997 114.554 -0.470 0.000 2.767 20 T HA 0.617 4.964 4.350 -0.005 0.000 0.284 20 T C -1.140 173.184 174.700 -0.627 0.000 0.973 20 T CA 0.220 62.038 62.100 -0.470 0.000 0.996 20 T CB 0.685 69.336 68.868 -0.362 0.000 0.927 20 T HN 0.428 nan 8.240 nan 0.000 0.456 21 W N 2.118 123.109 121.300 -0.514 0.000 2.864 21 W HA 0.659 5.316 4.660 -0.004 0.000 0.343 21 W C -1.242 175.089 176.519 -0.314 0.000 1.109 21 W CA -0.885 56.331 57.345 -0.215 0.000 1.192 21 W CB 1.243 30.764 29.460 0.101 0.000 1.426 21 W HN 0.541 nan 8.180 nan 0.000 0.529 22 Y N 1.740 122.348 120.300 0.514 0.000 2.477 22 Y HA 0.375 4.922 4.550 -0.005 0.000 0.347 22 Y C 0.295 176.337 175.900 0.237 0.000 0.981 22 Y CA -1.433 56.859 58.100 0.320 0.000 1.033 22 Y CB 1.251 39.799 38.460 0.146 0.000 1.245 22 Y HN 0.430 nan 8.280 nan 0.000 0.455 23 N N 0.375 119.160 118.700 0.143 0.000 2.671 23 N HA 0.121 4.858 4.740 -0.005 0.000 0.303 23 N C 0.769 176.273 175.510 -0.010 0.000 1.277 23 N CA -0.796 52.135 53.050 -0.199 0.000 0.933 23 N CB 0.414 38.486 38.487 -0.692 0.000 1.190 23 N HN 0.662 nan 8.380 nan 0.000 0.600 24 Q N -0.372 119.407 119.800 -0.034 0.000 2.364 24 Q HA -0.045 4.292 4.340 -0.005 0.000 0.209 24 Q C 0.889 176.906 176.000 0.029 0.000 0.977 24 Q CA 1.388 57.202 55.803 0.019 0.000 0.885 24 Q CB -0.474 28.281 28.738 0.027 0.000 0.941 24 Q HN 0.740 nan 8.270 nan 0.000 0.464 25 L N -0.333 120.908 121.223 0.030 0.000 2.567 25 L HA 0.243 4.580 4.340 -0.005 0.000 0.225 25 L C 1.235 178.137 176.870 0.052 0.000 1.119 25 L CA 0.492 55.358 54.840 0.045 0.000 0.871 25 L CB 0.053 42.147 42.059 0.059 0.000 1.036 25 L HN 0.472 nan 8.230 nan 0.000 0.459 26 G N -0.592 108.248 108.800 0.068 0.000 2.157 26 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.239 26 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.239 26 G C 0.271 175.245 174.900 0.124 0.000 0.982 26 G CA 0.204 45.359 45.100 0.093 0.000 0.650 26 G HN 0.299 nan 8.290 nan 0.000 0.527 27 S N 0.178 115.940 115.700 0.105 0.000 2.593 27 S HA 0.580 5.047 4.470 -0.005 0.000 0.269 27 S C 0.332 174.951 174.600 0.031 0.000 1.334 27 S CA 0.393 58.621 58.200 0.047 0.000 1.015 27 S CB 1.573 64.803 63.200 0.050 0.000 0.912 27 S HN 0.404 nan 8.310 nan 0.000 0.541 28 T N 2.872 117.340 114.554 -0.142 0.000 2.786 28 T HA 0.458 4.805 4.350 -0.005 0.000 0.283 28 T C -1.144 173.363 174.700 -0.322 0.000 0.992 28 T CA -0.294 61.696 62.100 -0.182 0.000 0.954 28 T CB 0.202 69.007 68.868 -0.104 0.000 0.934 28 T HN 0.448 nan 8.240 nan 0.000 0.440 29 F N 5.241 124.945 119.950 -0.409 0.000 2.427 29 F HA 0.697 5.221 4.527 -0.005 0.000 0.348 29 F C -1.336 174.282 175.800 -0.304 0.000 1.125 29 F CA -1.911 55.834 58.000 -0.425 0.000 0.989 29 F CB 0.436 39.147 39.000 -0.481 0.000 1.165 29 F HN 0.416 nan 8.300 nan 0.000 0.442 30 I N 7.553 127.894 120.570 -0.383 0.000 2.382 30 I HA 0.541 4.708 4.170 -0.005 0.000 0.286 30 I C -0.947 174.834 176.117 -0.561 0.000 1.002 30 I CA -0.893 60.143 61.300 -0.440 0.000 1.135 30 I CB 1.710 39.556 38.000 -0.258 0.000 1.288 30 I HN 0.481 nan 8.210 nan 0.000 0.448 31 V N 5.013 124.527 119.914 -0.665 0.000 3.078 31 V HA 0.622 4.739 4.120 -0.005 0.000 0.311 31 V C -0.709 175.154 176.094 -0.386 0.000 1.138 31 V CA -0.073 61.863 62.300 -0.607 0.000 1.007 31 V CB 2.839 34.049 31.823 -1.023 0.000 1.045 31 V HN 0.717 nan 8.190 nan 0.000 0.432 32 T N 4.696 119.083 114.554 -0.278 0.000 2.786 32 T HA 0.700 5.047 4.350 -0.005 0.000 0.283 32 T C -0.246 174.341 174.700 -0.188 0.000 0.992 32 T CA 0.127 62.104 62.100 -0.205 0.000 0.954 32 T CB 1.337 70.124 68.868 -0.135 0.000 0.934 32 T HN 1.144 nan 8.240 nan 0.000 0.440 33 A N 3.000 125.682 122.820 -0.231 0.000 2.302 33 A HA 0.699 5.016 4.320 -0.005 0.000 0.295 33 A C 0.834 178.411 177.584 -0.012 0.000 1.235 33 A CA -0.516 51.371 52.037 -0.250 0.000 0.876 33 A CB -0.016 18.608 19.000 -0.626 0.000 1.133 33 A HN 0.927 nan 8.150 nan 0.000 0.533 34 G N 0.293 109.184 108.800 0.153 0.000 2.502 34 G HA2 0.496 4.453 3.960 -0.005 0.000 0.305 34 G HA3 0.496 4.453 3.960 -0.005 0.000 0.305 34 G C 1.015 176.015 174.900 0.166 0.000 1.190 34 G CA 0.057 45.231 45.100 0.124 0.000 0.933 34 G HN 1.160 nan 8.290 nan 0.000 0.503 35 A N 0.068 122.936 122.820 0.080 0.000 1.969 35 A HA -0.041 4.276 4.320 -0.005 0.000 0.218 35 A C 1.875 179.463 177.584 0.008 0.000 1.169 35 A CA 2.137 54.206 52.037 0.054 0.000 0.635 35 A CB -0.455 18.562 19.000 0.027 0.000 0.810 35 A HN 0.624 nan 8.150 nan 0.000 0.445 36 D N -1.617 118.783 120.400 -0.000 0.000 2.350 36 D HA 0.222 4.859 4.640 -0.005 0.000 0.216 36 D C 1.241 177.470 176.300 -0.119 0.000 0.968 36 D CA 1.026 55.003 54.000 -0.039 0.000 0.894 36 D CB -0.585 40.208 40.800 -0.012 0.000 0.909 36 D HN 0.818 nan 8.370 nan 0.000 0.520 37 G N -0.855 107.820 108.800 -0.209 0.000 2.144 37 G HA2 -0.086 3.871 3.960 -0.005 0.000 0.218 37 G HA3 -0.086 3.871 3.960 -0.005 0.000 0.218 37 G C 0.329 175.148 174.900 -0.135 0.000 0.988 37 G CA -0.043 44.711 45.100 -0.576 0.000 0.659 37 G HN 0.787 nan 8.290 nan 0.000 0.522 38 A N 0.027 122.912 122.820 0.110 0.000 2.327 38 A HA 0.785 5.102 4.320 -0.005 0.000 0.283 38 A C -0.234 177.505 177.584 0.258 0.000 1.127 38 A CA -0.128 52.010 52.037 0.167 0.000 0.810 38 A CB 0.913 19.965 19.000 0.086 0.000 1.066 38 A HN 0.814 nan 8.150 nan 0.000 0.492 39 L N 2.356 123.689 121.223 0.183 0.000 2.333 39 L HA 0.694 5.031 4.340 -0.005 0.000 0.280 39 L C 0.564 177.449 176.870 0.025 0.000 1.004 39 L CA 0.320 55.203 54.840 0.072 0.000 0.820 39 L CB 1.594 43.712 42.059 0.098 0.000 1.247 39 L HN 0.949 nan 8.230 nan 0.000 0.416 40 T N 0.002 114.528 114.554 -0.048 0.000 2.903 40 T HA 0.988 5.335 4.350 -0.005 0.000 0.299 40 T C -0.232 174.401 174.700 -0.113 0.000 1.093 40 T CA -0.085 61.988 62.100 -0.045 0.000 1.002 40 T CB 2.385 71.238 68.868 -0.025 0.000 1.127 40 T HN 0.940 nan 8.240 nan 0.000 0.488 41 G N 0.220 108.971 108.800 -0.081 0.000 2.452 41 G HA2 0.499 4.456 3.960 -0.005 0.000 0.224 41 G HA3 0.499 4.456 3.960 -0.005 0.000 0.224 41 G C -1.200 173.678 174.900 -0.036 0.000 1.208 41 G CA -0.137 44.896 45.100 -0.111 0.000 0.946 41 G HN 0.959 nan 8.290 nan 0.000 0.481 42 T N -0.523 114.013 114.554 -0.029 0.000 2.916 42 T HA 0.631 4.977 4.350 -0.005 0.000 0.305 42 T C -2.091 172.694 174.700 0.143 0.000 1.119 42 T CA -0.241 61.893 62.100 0.057 0.000 1.008 42 T CB 1.698 70.572 68.868 0.010 0.000 1.129 42 T HN 0.651 nan 8.240 nan 0.000 0.480 43 Y N 1.544 121.906 120.300 0.104 0.000 2.462 43 Y HA 0.621 5.168 4.550 -0.005 0.000 0.346 43 Y C -0.424 175.641 175.900 0.274 0.000 0.976 43 Y CA -0.763 57.426 58.100 0.149 0.000 1.044 43 Y CB 1.666 40.182 38.460 0.095 0.000 1.230 43 Y HN 0.583 nan 8.280 nan 0.000 0.455 44 E N 3.405 123.605 120.200 0.001 0.000 2.244 44 E HA 0.330 4.677 4.350 -0.005 0.000 0.260 44 E C -1.494 175.182 176.600 0.126 0.000 0.884 44 E CA -0.461 56.048 56.400 0.181 0.000 0.777 44 E CB 1.439 31.177 29.700 0.064 0.000 1.197 44 E HN 0.554 nan 8.360 nan 0.000 0.416 45 S N 2.389 118.307 115.700 0.364 0.000 2.562 45 S HA 0.463 4.930 4.470 -0.005 0.000 0.275 45 S C 0.611 175.292 174.600 0.135 0.000 1.281 45 S CA 0.110 58.474 58.200 0.274 0.000 1.045 45 S CB 1.297 64.628 63.200 0.218 0.000 0.962 45 S HN 0.643 nan 8.310 nan 0.000 0.503 46 A N 3.556 126.430 122.820 0.090 0.000 2.238 46 A HA 0.433 4.750 4.320 -0.005 0.000 0.210 46 A C 0.542 178.141 177.584 0.025 0.000 1.179 46 A CA 0.453 52.522 52.037 0.054 0.000 0.827 46 A CB -0.229 18.804 19.000 0.055 0.000 0.856 46 A HN 1.146 nan 8.150 nan 0.000 0.488 47 V N -5.515 114.402 119.914 0.005 0.000 3.114 47 V HA 0.872 4.989 4.120 -0.005 0.000 0.308 47 V C 0.181 176.215 176.094 -0.100 0.000 1.168 47 V CA -0.250 62.029 62.300 -0.034 0.000 1.015 47 V CB 0.894 32.699 31.823 -0.031 0.000 1.050 47 V HN 1.922 nan 8.190 nan 0.000 0.433 48 G N 2.420 111.153 108.800 -0.111 0.000 2.681 48 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.220 48 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.220 48 G C -0.295 174.520 174.900 -0.141 0.000 1.353 48 G CA 0.265 45.266 45.100 -0.165 0.000 0.872 48 G HN 2.008 nan 8.290 nan 0.000 0.557 49 N N 1.275 119.872 118.700 -0.172 0.000 3.124 49 N HA 0.587 5.324 4.740 -0.005 0.000 0.284 49 N C 0.017 175.479 175.510 -0.080 0.000 1.209 49 N CA 0.930 53.920 53.050 -0.100 0.000 1.149 49 N CB -0.395 38.044 38.487 -0.081 0.000 1.434 49 N HN 1.499 nan 8.380 nan 0.000 0.529 50 A N 1.970 124.776 122.820 -0.024 0.000 2.488 50 A HA 0.543 4.860 4.320 -0.005 0.000 0.298 50 A C -0.943 176.748 177.584 0.179 0.000 1.044 50 A CA -0.869 51.253 52.037 0.141 0.000 0.693 50 A CB 1.059 20.068 19.000 0.016 0.000 1.272 50 A HN 0.577 nan 8.150 nan 0.000 0.402 51 E N 1.950 122.282 120.200 0.221 0.000 2.266 51 E HA 0.721 5.068 4.350 -0.005 0.000 0.268 51 E C -0.208 176.326 176.600 -0.109 0.000 0.879 51 E CA -0.118 56.291 56.400 0.015 0.000 0.762 51 E CB 1.688 31.316 29.700 -0.120 0.000 1.199 51 E HN 1.312 nan 8.360 nan 0.000 0.422 52 S N 0.914 116.502 115.700 -0.187 0.000 3.918 52 S HA -0.162 4.305 4.470 -0.005 0.000 0.653 52 S C -0.477 174.050 174.600 -0.122 0.000 1.661 52 S CA 0.211 58.259 58.200 -0.252 0.000 1.805 52 S CB -0.133 62.743 63.200 -0.540 0.000 0.331 52 S HN 0.706 nan 8.310 nan 0.000 1.611 53 R N 0.265 120.696 120.500 -0.114 0.000 2.531 53 R HA 0.521 4.858 4.340 -0.005 0.000 0.273 53 R C -0.894 175.280 176.300 -0.209 0.000 1.070 53 R CA -0.056 56.035 56.100 -0.014 0.000 1.112 53 R CB 0.227 30.531 30.300 0.006 0.000 1.049 53 R HN 0.519 nan 8.270 nan 0.000 0.508 54 Y N -0.615 119.764 120.300 0.130 0.000 2.499 54 Y HA 0.229 4.777 4.550 -0.005 0.000 0.347 54 Y C 0.177 176.104 175.900 0.045 0.000 0.987 54 Y CA -1.111 57.037 58.100 0.079 0.000 1.044 54 Y CB 1.739 40.212 38.460 0.021 0.000 1.245 54 Y HN 0.197 nan 8.280 nan 0.000 0.461 55 V N 4.564 124.576 119.914 0.162 0.000 2.585 55 V HA 0.153 4.269 4.120 -0.005 0.000 0.296 55 V C -0.266 175.883 176.094 0.092 0.000 1.035 55 V CA -0.042 62.315 62.300 0.096 0.000 1.084 55 V CB 0.182 32.044 31.823 0.066 0.000 0.953 55 V HN 0.554 nan 8.190 nan 0.000 0.483 56 L N 3.411 124.686 121.223 0.086 0.000 2.370 56 L HA 0.997 5.334 4.340 -0.005 0.000 0.266 56 L C -0.459 176.468 176.870 0.095 0.000 1.002 56 L CA -0.192 54.713 54.840 0.107 0.000 0.818 56 L CB 2.311 44.446 42.059 0.128 0.000 1.325 56 L HN 0.499 nan 8.230 nan 0.000 0.418 57 T N 0.521 115.158 114.554 0.138 0.000 2.916 57 T HA 0.913 5.259 4.350 -0.005 0.000 0.305 57 T C -0.462 174.362 174.700 0.207 0.000 1.119 57 T CA 0.140 62.319 62.100 0.132 0.000 1.008 57 T CB 1.531 70.453 68.868 0.089 0.000 1.129 57 T HN 1.302 nan 8.240 nan 0.000 0.480 58 G N 2.479 111.400 108.800 0.201 0.000 2.706 58 G HA2 0.751 4.708 3.960 -0.005 0.000 0.307 58 G HA3 0.751 4.708 3.960 -0.005 0.000 0.307 58 G C -1.892 173.131 174.900 0.206 0.000 1.307 58 G CA -0.780 44.469 45.100 0.249 0.000 0.790 58 G HN 0.725 nan 8.290 nan 0.000 0.503 59 R N -1.303 119.337 120.500 0.233 0.000 2.764 59 R HA 0.603 4.940 4.340 -0.005 0.000 0.270 59 R C -1.720 174.765 176.300 0.309 0.000 1.014 59 R CA -0.696 55.531 56.100 0.211 0.000 0.904 59 R CB 1.664 32.023 30.300 0.098 0.000 1.236 59 R HN 0.954 nan 8.270 nan 0.000 0.466 60 Y N -2.472 117.864 120.300 0.060 0.000 2.609 60 Y HA 0.384 4.930 4.550 -0.006 0.000 0.336 60 Y C -0.924 175.003 175.900 0.045 0.000 1.129 60 Y CA -1.542 56.594 58.100 0.060 0.000 1.040 60 Y CB 0.962 39.450 38.460 0.046 0.000 1.310 60 Y HN 0.441 nan 8.280 nan 0.000 0.460 61 D N 1.753 122.187 120.400 0.056 0.000 2.349 61 D HA 0.085 4.722 4.640 -0.005 0.000 0.266 61 D C 0.852 177.108 176.300 -0.072 0.000 1.293 61 D CA 0.761 54.743 54.000 -0.029 0.000 0.926 61 D CB 0.784 41.626 40.800 0.069 0.000 1.090 61 D HN 0.697 nan 8.370 nan 0.000 0.502 62 S N 2.359 117.888 115.700 -0.285 0.000 2.660 62 S HA 0.230 4.697 4.470 -0.005 0.000 0.223 62 S C 0.707 175.297 174.600 -0.016 0.000 0.963 62 S CA -0.059 58.023 58.200 -0.196 0.000 0.932 62 S CB 0.193 63.212 63.200 -0.302 0.000 0.775 62 S HN 0.465 nan 8.310 nan 0.000 0.531 63 A N 2.091 124.914 122.820 0.005 0.000 3.422 63 A HA 0.538 4.855 4.320 -0.005 0.000 0.271 63 A C -2.742 174.868 177.584 0.044 0.000 1.104 63 A CA -1.107 50.948 52.037 0.029 0.000 0.899 63 A CB 0.364 19.368 19.000 0.007 0.000 1.309 63 A HN 0.385 nan 8.150 nan 0.000 0.580 64 P HA 0.417 nan 4.420 nan 0.000 0.272 64 P C 0.504 177.841 177.300 0.062 0.000 1.240 64 P CA 0.080 63.227 63.100 0.079 0.000 0.791 64 P CB 0.770 32.541 31.700 0.117 0.000 0.978 65 A N 0.881 123.734 122.820 0.054 0.000 2.492 65 A HA 0.123 4.440 4.320 -0.005 0.000 0.236 65 A C 1.388 179.001 177.584 0.047 0.000 1.078 65 A CA 0.622 52.685 52.037 0.043 0.000 0.773 65 A CB -0.653 18.370 19.000 0.038 0.000 1.023 65 A HN 0.624 nan 8.150 nan 0.000 0.504 66 T N -0.845 113.732 114.554 0.038 0.000 3.069 66 T HA 0.044 4.391 4.350 -0.005 0.000 0.252 66 T C 0.812 175.532 174.700 0.034 0.000 1.053 66 T CA 0.778 62.902 62.100 0.039 0.000 0.964 66 T CB -0.591 68.297 68.868 0.034 0.000 1.005 66 T HN 0.790 nan 8.240 nan 0.000 0.532 67 D N 0.481 120.899 120.400 0.031 0.000 2.378 67 D HA 0.171 4.808 4.640 -0.005 0.000 0.227 67 D C 1.535 177.851 176.300 0.027 0.000 1.012 67 D CA 0.800 54.816 54.000 0.026 0.000 0.905 67 D CB -0.831 39.983 40.800 0.024 0.000 0.895 67 D HN 0.472 nan 8.370 nan 0.000 0.532 68 G N -0.939 107.880 108.800 0.032 0.000 2.141 68 G HA2 -0.254 3.702 3.960 -0.005 0.000 0.231 68 G HA3 -0.254 3.702 3.960 -0.005 0.000 0.231 68 G C 0.291 175.207 174.900 0.027 0.000 0.984 68 G CA 0.119 45.236 45.100 0.028 0.000 0.660 68 G HN 0.418 nan 8.290 nan 0.000 0.525 69 S N 0.048 115.768 115.700 0.034 0.000 2.603 69 S HA 0.607 5.074 4.470 -0.005 0.000 0.268 69 S C 1.221 175.850 174.600 0.047 0.000 1.317 69 S CA 0.190 58.412 58.200 0.037 0.000 1.012 69 S CB 1.250 64.474 63.200 0.041 0.000 0.926 69 S HN 1.208 nan 8.310 nan 0.000 0.539 70 G N 0.585 109.413 108.800 0.047 0.000 2.621 70 G HA2 0.418 4.375 3.960 -0.005 0.000 0.271 70 G HA3 0.418 4.375 3.960 -0.005 0.000 0.271 70 G C -0.685 174.285 174.900 0.117 0.000 1.236 70 G CA -0.473 44.666 45.100 0.064 0.000 0.958 70 G HN 0.581 nan 8.290 nan 0.000 0.512 71 T N 0.699 115.365 114.554 0.185 0.000 2.749 71 T HA 0.551 4.898 4.350 -0.005 0.000 0.287 71 T C 0.538 175.364 174.700 0.210 0.000 0.970 71 T CA -0.021 62.214 62.100 0.225 0.000 0.980 71 T CB 1.193 70.261 68.868 0.334 0.000 0.924 71 T HN 0.791 nan 8.240 nan 0.000 0.456 72 A N 4.364 127.285 122.820 0.168 0.000 2.425 72 A HA 0.762 5.079 4.320 -0.005 0.000 0.249 72 A C 0.024 177.726 177.584 0.196 0.000 1.084 72 A CA -0.480 51.648 52.037 0.152 0.000 0.781 72 A CB -0.160 18.902 19.000 0.105 0.000 1.019 72 A HN 0.958 nan 8.150 nan 0.000 0.490 73 L N -0.715 120.625 121.223 0.195 0.000 2.720 73 L HA 1.017 5.353 4.340 -0.005 0.000 0.261 73 L C -0.262 176.732 176.870 0.207 0.000 1.046 73 L CA -0.654 54.333 54.840 0.245 0.000 0.886 73 L CB 1.701 43.940 42.059 0.299 0.000 1.493 73 L HN 1.054 nan 8.230 nan 0.000 0.407 74 G N -0.448 108.502 108.800 0.250 0.000 2.698 74 G HA2 0.678 4.635 3.960 -0.005 0.000 0.293 74 G HA3 0.678 4.635 3.960 -0.005 0.000 0.293 74 G C -2.484 172.616 174.900 0.333 0.000 1.437 74 G CA -0.313 44.882 45.100 0.158 0.000 0.852 74 G HN 1.252 nan 8.290 nan 0.000 0.499 75 W N -0.526 120.835 121.300 0.102 0.000 3.074 75 W HA 0.806 5.463 4.660 -0.004 0.000 0.332 75 W C -0.985 175.619 176.519 0.142 0.000 1.253 75 W CA -1.238 56.156 57.345 0.082 0.000 1.180 75 W CB 1.005 30.476 29.460 0.017 0.000 1.445 75 W HN 0.605 nan 8.180 nan 0.000 0.573 76 T N 1.583 116.317 114.554 0.299 0.000 2.893 76 T HA 0.668 5.015 4.350 -0.005 0.000 0.291 76 T C -1.449 173.368 174.700 0.194 0.000 1.028 76 T CA -0.710 61.495 62.100 0.175 0.000 0.995 76 T CB 1.908 70.826 68.868 0.082 0.000 1.051 76 T HN 0.460 nan 8.240 nan 0.000 0.470 77 V N 1.793 121.747 119.914 0.067 0.000 2.569 77 V HA 0.682 4.799 4.120 -0.005 0.000 0.301 77 V C -0.141 175.763 176.094 -0.316 0.000 1.044 77 V CA -1.088 61.104 62.300 -0.181 0.000 0.874 77 V CB 1.581 33.120 31.823 -0.474 0.000 1.002 77 V HN 1.130 nan 8.190 nan 0.000 0.424 78 A N 4.506 127.201 122.820 -0.208 0.000 2.302 78 A HA 0.687 5.004 4.320 -0.005 0.000 0.295 78 A C -0.343 177.116 177.584 -0.208 0.000 1.235 78 A CA -0.138 51.824 52.037 -0.124 0.000 0.876 78 A CB -0.209 18.788 19.000 -0.005 0.000 1.133 78 A HN 0.685 nan 8.150 nan 0.000 0.533 79 F N 2.573 122.472 119.950 -0.085 0.000 2.666 79 F HA 0.214 4.737 4.527 -0.006 0.000 0.362 79 F C 1.032 176.869 175.800 0.061 0.000 1.190 79 F CA 0.698 58.549 58.000 -0.248 0.000 1.328 79 F CB 0.049 38.825 39.000 -0.375 0.000 1.682 79 F HN 0.537 nan 8.300 nan 0.000 0.623 80 K N 2.619 123.227 120.400 0.347 0.000 2.471 80 K HA 0.408 4.725 4.320 -0.005 0.000 0.252 80 K C -1.136 175.656 176.600 0.320 0.000 0.938 80 K CA -0.533 55.943 56.287 0.314 0.000 0.796 80 K CB 1.391 33.986 32.500 0.158 0.000 1.161 80 K HN 0.438 nan 8.250 nan 0.000 0.425 81 N N 1.678 120.515 118.700 0.229 0.000 3.418 81 N HA 0.152 4.888 4.740 -0.005 0.000 0.316 81 N C -0.292 175.232 175.510 0.022 0.000 1.601 81 N CA -0.691 52.394 53.050 0.057 0.000 0.805 81 N CB -0.066 38.336 38.487 -0.142 0.000 1.873 81 N HN 0.533 nan 8.380 nan 0.000 0.615 82 N N -1.473 117.182 118.700 -0.076 0.000 2.459 82 N HA 0.035 4.771 4.740 -0.005 0.000 0.181 82 N C 0.512 175.900 175.510 -0.204 0.000 1.046 82 N CA 0.834 53.781 53.050 -0.171 0.000 0.904 82 N CB -0.244 38.074 38.487 -0.282 0.000 0.964 82 N HN 0.380 nan 8.380 nan 0.000 0.444 83 Y N 0.695 120.977 120.300 -0.029 0.000 2.314 83 Y HA 0.146 4.693 4.550 -0.005 0.000 0.294 83 Y C 0.900 176.812 175.900 0.021 0.000 1.119 83 Y CA 0.361 58.456 58.100 -0.008 0.000 1.179 83 Y CB 0.247 38.696 38.460 -0.018 0.000 1.025 83 Y HN 0.004 nan 8.280 nan 0.000 0.541 84 R N -1.021 119.601 120.500 0.204 0.000 2.741 84 R HA 0.365 4.702 4.340 -0.005 0.000 0.276 84 R C -2.046 174.338 176.300 0.139 0.000 1.028 84 R CA -0.989 55.199 56.100 0.146 0.000 0.865 84 R CB 0.811 31.203 30.300 0.154 0.000 1.268 84 R HN -0.103 nan 8.270 nan 0.000 0.475 85 N N -0.283 118.430 118.700 0.022 0.000 2.519 85 N HA 0.372 5.109 4.740 -0.005 0.000 0.286 85 N C -0.617 174.744 175.510 -0.248 0.000 1.079 85 N CA -0.121 52.880 53.050 -0.082 0.000 0.878 85 N CB 2.213 40.581 38.487 -0.198 0.000 1.375 85 N HN 0.739 nan 8.380 nan 0.000 0.514 86 A N 2.164 124.930 122.820 -0.089 0.000 2.208 86 A HA 0.092 4.409 4.320 -0.005 0.000 0.209 86 A C 0.061 177.611 177.584 -0.055 0.000 1.161 86 A CA 0.335 52.318 52.037 -0.090 0.000 0.782 86 A CB -0.574 18.400 19.000 -0.044 0.000 0.816 86 A HN 0.816 nan 8.150 nan 0.000 0.477 87 H N 0.164 119.274 119.070 0.068 0.000 2.748 87 H HA -0.138 4.414 4.556 -0.005 0.000 0.322 87 H C 0.097 175.443 175.328 0.030 0.000 1.208 87 H CA 0.754 56.828 56.048 0.044 0.000 1.151 87 H CB -2.141 27.635 29.762 0.024 0.000 1.505 87 H HN 0.829 nan 8.280 nan 0.000 0.429 88 S N -1.630 114.152 115.700 0.138 0.000 2.570 88 S HA 0.917 5.384 4.470 -0.005 0.000 0.270 88 S C -0.720 173.959 174.600 0.132 0.000 1.149 88 S CA -0.397 57.862 58.200 0.098 0.000 0.837 88 S CB 3.254 66.478 63.200 0.040 0.000 1.124 88 S HN 0.977 nan 8.310 nan 0.000 0.465 89 A N 1.098 123.966 122.820 0.080 0.000 2.488 89 A HA 0.819 5.136 4.320 -0.005 0.000 0.298 89 A C -0.547 177.021 177.584 -0.026 0.000 1.044 89 A CA -0.699 51.361 52.037 0.038 0.000 0.693 89 A CB 1.646 20.648 19.000 0.003 0.000 1.272 89 A HN 0.863 nan 8.150 nan 0.000 0.402 90 T N 1.885 116.385 114.554 -0.089 0.000 2.885 90 T HA 0.762 5.109 4.350 -0.005 0.000 0.285 90 T C -0.090 174.401 174.700 -0.348 0.000 1.019 90 T CA -0.146 61.752 62.100 -0.336 0.000 1.010 90 T CB 1.556 70.020 68.868 -0.673 0.000 1.022 90 T HN 1.067 nan 8.240 nan 0.000 0.466 91 T N -0.151 114.164 114.554 -0.399 0.000 2.848 91 T HA 0.581 4.928 4.350 -0.005 0.000 0.285 91 T C -1.135 173.302 174.700 -0.438 0.000 0.995 91 T CA -0.857 61.064 62.100 -0.298 0.000 0.970 91 T CB 1.092 69.869 68.868 -0.152 0.000 0.976 91 T HN 0.547 nan 8.240 nan 0.000 0.441 92 W N 1.934 122.852 121.300 -0.638 0.000 2.429 92 W HA 0.586 5.243 4.660 -0.004 0.000 0.314 92 W C 0.015 176.179 176.519 -0.593 0.000 1.062 92 W CA -0.796 56.120 57.345 -0.715 0.000 1.211 92 W CB 2.167 30.672 29.460 -1.592 0.000 1.305 92 W HN 0.656 nan 8.180 nan 0.000 0.476 93 S N 1.823 117.459 115.700 -0.106 0.000 2.519 93 S HA 0.845 5.312 4.470 -0.005 0.000 0.309 93 S C 0.002 174.615 174.600 0.021 0.000 1.100 93 S CA -0.105 58.066 58.200 -0.049 0.000 1.059 93 S CB 1.260 64.437 63.200 -0.037 0.000 1.008 93 S HN 0.733 nan 8.310 nan 0.000 0.478 94 G N 2.829 111.666 108.800 0.063 0.000 2.510 94 G HA2 0.528 4.485 3.960 -0.005 0.000 0.277 94 G HA3 0.528 4.485 3.960 -0.005 0.000 0.277 94 G C -2.217 172.761 174.900 0.130 0.000 1.223 94 G CA -0.740 44.423 45.100 0.106 0.000 0.887 94 G HN 0.741 nan 8.290 nan 0.000 0.485 95 Q N -1.111 118.775 119.800 0.144 0.000 2.379 95 Q HA 0.590 4.927 4.340 -0.005 0.000 0.278 95 Q C -1.878 174.224 176.000 0.171 0.000 1.068 95 Q CA -1.029 54.866 55.803 0.154 0.000 0.816 95 Q CB 2.847 31.653 28.738 0.114 0.000 1.387 95 Q HN 0.676 nan 8.270 nan 0.000 0.413 96 Y N 1.364 121.697 120.300 0.054 0.000 2.313 96 Y HA 0.539 5.086 4.550 -0.006 0.000 0.332 96 Y C -1.338 174.603 175.900 0.068 0.000 1.071 96 Y CA -0.546 57.568 58.100 0.023 0.000 1.169 96 Y CB 1.285 39.734 38.460 -0.018 0.000 1.192 96 Y HN 0.480 nan 8.280 nan 0.000 0.487 97 V N 7.089 126.644 119.914 -0.598 0.000 2.443 97 V HA 0.556 4.673 4.120 -0.005 0.000 0.293 97 V C 0.521 176.165 176.094 -0.750 0.000 1.021 97 V CA -0.460 61.535 62.300 -0.508 0.000 0.848 97 V CB 0.885 32.605 31.823 -0.171 0.000 0.998 97 V HN 1.074 nan 8.190 nan 0.000 0.424 98 G N 2.263 110.658 108.800 -0.675 0.000 2.525 98 G HA2 0.774 4.731 3.960 -0.005 0.000 0.287 98 G HA3 0.774 4.731 3.960 -0.005 0.000 0.287 98 G C 0.353 175.211 174.900 -0.071 0.000 1.350 98 G CA 0.243 45.166 45.100 -0.294 0.000 1.039 98 G HN 1.611 nan 8.290 nan 0.000 0.513 99 G N -1.883 106.932 108.800 0.025 0.000 2.384 99 G HA2 0.355 4.312 3.960 -0.005 0.000 0.204 99 G HA3 0.355 4.312 3.960 -0.005 0.000 0.204 99 G C 1.087 176.013 174.900 0.043 0.000 1.237 99 G CA 0.738 45.857 45.100 0.032 0.000 1.060 99 G HN 1.673 nan 8.290 nan 0.000 0.514 100 A N -1.070 121.771 122.820 0.034 0.000 1.877 100 A HA 0.242 4.559 4.320 -0.005 0.000 0.216 100 A C 1.345 178.954 177.584 0.041 0.000 1.186 100 A CA 2.435 54.491 52.037 0.032 0.000 0.620 100 A CB -0.194 18.821 19.000 0.025 0.000 0.822 100 A HN 0.573 nan 8.150 nan 0.000 0.443 101 E N 0.441 120.670 120.200 0.049 0.000 2.731 101 E HA 0.508 4.855 4.350 -0.005 0.000 0.220 101 E C -0.440 176.222 176.600 0.102 0.000 1.087 101 E CA -0.200 56.244 56.400 0.073 0.000 1.020 101 E CB 0.376 30.116 29.700 0.066 0.000 1.339 101 E HN 0.465 nan 8.360 nan 0.000 0.444 102 A N 2.735 125.635 122.820 0.133 0.000 2.520 102 A HA 0.276 4.593 4.320 -0.005 0.000 0.235 102 A C 0.281 178.092 177.584 0.379 0.000 1.065 102 A CA 0.430 52.589 52.037 0.202 0.000 0.764 102 A CB 0.437 19.653 19.000 0.360 0.000 1.002 102 A HN 0.487 nan 8.150 nan 0.000 0.502 103 R N 0.465 121.134 120.500 0.281 0.000 2.643 103 R HA 0.515 4.852 4.340 -0.005 0.000 0.269 103 R C -1.638 174.741 176.300 0.133 0.000 1.037 103 R CA -0.604 55.680 56.100 0.307 0.000 0.894 103 R CB 1.948 32.361 30.300 0.188 0.000 1.238 103 R HN 0.672 nan 8.270 nan 0.000 0.459 104 I N 2.539 123.185 120.570 0.127 0.000 2.390 104 I HA 0.286 4.453 4.170 -0.005 0.000 0.283 104 I C -0.716 175.578 176.117 0.295 0.000 1.016 104 I CA -0.836 60.529 61.300 0.108 0.000 1.151 104 I CB 1.483 39.402 38.000 -0.135 0.000 1.293 104 I HN 0.310 nan 8.210 nan 0.000 0.458 105 N N 5.129 123.965 118.700 0.227 0.000 2.422 105 N HA 0.452 5.189 4.740 -0.005 0.000 0.266 105 N C -0.285 175.370 175.510 0.242 0.000 1.007 105 N CA -0.185 53.003 53.050 0.231 0.000 0.941 105 N CB 2.024 40.599 38.487 0.145 0.000 1.115 105 N HN 0.629 nan 8.380 nan 0.000 0.492 106 T N -1.050 113.690 114.554 0.309 0.000 2.901 106 T HA 0.518 4.864 4.350 -0.005 0.000 0.293 106 T C -0.641 174.195 174.700 0.227 0.000 1.084 106 T CA -0.916 61.358 62.100 0.289 0.000 1.008 106 T CB 2.147 71.289 68.868 0.457 0.000 1.170 106 T HN 0.248 nan 8.240 nan 0.000 0.509 107 Q N 0.744 120.612 119.800 0.112 0.000 2.387 107 Q HA 0.522 4.859 4.340 -0.005 0.000 0.273 107 Q C -1.103 174.854 176.000 -0.072 0.000 1.089 107 Q CA -0.938 54.843 55.803 -0.036 0.000 0.824 107 Q CB 2.728 31.412 28.738 -0.090 0.000 1.367 107 Q HN 0.881 nan 8.270 nan 0.000 0.443 108 W N 1.294 122.452 121.300 -0.237 0.000 2.962 108 W HA 0.729 5.387 4.660 -0.004 0.000 0.341 108 W C -1.983 174.319 176.519 -0.363 0.000 1.155 108 W CA -1.034 56.013 57.345 -0.497 0.000 1.165 108 W CB 0.826 29.670 29.460 -1.027 0.000 1.435 108 W HN 0.413 nan 8.180 nan 0.000 0.546 109 L N 3.566 124.789 121.223 0.001 0.000 2.381 109 L HA 0.420 4.757 4.340 -0.005 0.000 0.274 109 L C -0.968 175.918 176.870 0.027 0.000 0.988 109 L CA -1.019 53.830 54.840 0.014 0.000 0.824 109 L CB 1.909 43.927 42.059 -0.068 0.000 1.263 109 L HN 0.280 nan 8.230 nan 0.000 0.410 110 L N 3.217 124.511 121.223 0.118 0.000 2.298 110 L HA 0.597 4.934 4.340 -0.005 0.000 0.284 110 L C -0.482 176.381 176.870 -0.012 0.000 1.013 110 L CA 0.280 55.116 54.840 -0.007 0.000 0.824 110 L CB 1.657 43.693 42.059 -0.040 0.000 1.221 110 L HN 0.463 nan 8.230 nan 0.000 0.418 111 T N 3.332 117.867 114.554 -0.031 0.000 2.779 111 T HA 0.547 4.893 4.350 -0.005 0.000 0.280 111 T C -0.141 174.548 174.700 -0.018 0.000 0.987 111 T CA -0.396 61.688 62.100 -0.027 0.000 0.966 111 T CB 1.176 70.028 68.868 -0.025 0.000 0.933 111 T HN 0.638 nan 8.240 nan 0.000 0.442 112 S N 1.572 117.255 115.700 -0.027 0.000 2.565 112 S HA 0.643 5.110 4.470 -0.005 0.000 0.290 112 S C 0.800 175.392 174.600 -0.013 0.000 1.150 112 S CA -0.847 57.346 58.200 -0.011 0.000 1.058 112 S CB 1.268 64.450 63.200 -0.029 0.000 1.032 112 S HN 0.907 nan 8.310 nan 0.000 0.510 113 G N 1.752 110.559 108.800 0.012 0.000 2.365 113 G HA2 0.450 4.407 3.960 -0.005 0.000 0.249 113 G HA3 0.450 4.407 3.960 -0.005 0.000 0.249 113 G C 0.016 174.895 174.900 -0.035 0.000 1.288 113 G CA -0.142 44.949 45.100 -0.016 0.000 0.887 113 G HN 0.711 nan 8.290 nan 0.000 0.524 114 T N -0.983 113.543 114.554 -0.046 0.000 2.883 114 T HA 0.687 5.034 4.350 -0.005 0.000 0.301 114 T C 0.387 175.064 174.700 -0.039 0.000 1.158 114 T CA -0.138 61.931 62.100 -0.053 0.000 1.007 114 T CB 1.461 70.282 68.868 -0.078 0.000 1.186 114 T HN 0.861 nan 8.240 nan 0.000 0.499 115 T N 0.219 114.754 114.554 -0.031 0.000 2.813 115 T HA 0.305 4.652 4.350 -0.005 0.000 0.297 115 T C 1.037 175.737 174.700 -0.000 0.000 1.036 115 T CA -0.202 61.890 62.100 -0.013 0.000 1.044 115 T CB 0.389 69.255 68.868 -0.003 0.000 0.993 115 T HN 0.697 nan 8.240 nan 0.000 0.535 116 E N 0.988 121.197 120.200 0.014 0.000 2.110 116 E HA 0.008 4.355 4.350 -0.005 0.000 0.193 116 E C 2.388 179.026 176.600 0.064 0.000 0.988 116 E CA 1.438 57.857 56.400 0.031 0.000 0.804 116 E CB -0.842 28.875 29.700 0.027 0.000 0.745 116 E HN 0.796 nan 8.360 nan 0.000 0.458 117 A N 0.958 123.817 122.820 0.065 0.000 2.024 117 A HA -0.149 4.168 4.320 -0.005 0.000 0.220 117 A C 1.437 179.126 177.584 0.175 0.000 1.164 117 A CA 1.377 53.481 52.037 0.112 0.000 0.643 117 A CB -0.161 18.891 19.000 0.087 0.000 0.806 117 A HN 0.115 nan 8.150 nan 0.000 0.451 118 N N -0.941 117.799 118.700 0.066 0.000 2.204 118 N HA 0.282 5.018 4.740 -0.005 0.000 0.219 118 N C 1.294 176.694 175.510 -0.185 0.000 1.151 118 N CA 0.717 53.725 53.050 -0.070 0.000 0.867 118 N CB 0.357 38.777 38.487 -0.112 0.000 1.043 118 N HN 0.399 nan 8.380 nan 0.000 0.516 119 A N 1.204 124.012 122.820 -0.020 0.000 1.972 119 A HA -0.127 4.190 4.320 -0.005 0.000 0.219 119 A C 1.936 179.508 177.584 -0.020 0.000 1.169 119 A CA 0.851 52.873 52.037 -0.024 0.000 0.635 119 A CB -0.920 18.101 19.000 0.035 0.000 0.810 119 A HN 0.630 nan 8.150 nan 0.000 0.446 120 W N 1.429 122.724 121.300 -0.008 0.000 2.364 120 W HA -0.157 4.500 4.660 -0.005 0.000 0.281 120 W C 0.755 177.269 176.519 -0.009 0.000 1.219 120 W CA 1.318 58.658 57.345 -0.009 0.000 1.220 120 W CB -0.523 28.932 29.460 -0.009 0.000 1.127 120 W HN 0.500 nan 8.180 nan 0.000 0.556 121 K N 1.386 121.254 120.400 -0.887 0.000 2.832 121 K HA 0.281 4.598 4.320 -0.005 0.000 0.211 121 K C 1.110 177.466 176.600 -0.406 0.000 1.112 121 K CA 0.524 56.329 56.287 -0.804 0.000 1.108 121 K CB -0.029 31.638 32.500 -1.389 0.000 0.899 121 K HN -0.019 nan 8.250 nan 0.000 0.464 122 S N -0.476 115.081 115.700 -0.239 0.000 2.527 122 S HA 0.011 4.477 4.470 -0.005 0.000 0.222 122 S C 0.346 174.889 174.600 -0.096 0.000 0.985 122 S CA -0.056 58.057 58.200 -0.146 0.000 0.921 122 S CB -0.057 63.086 63.200 -0.094 0.000 0.772 122 S HN 0.221 nan 8.310 nan 0.000 0.529 123 T N 2.432 116.936 114.554 -0.084 0.000 2.890 123 T HA 0.564 4.911 4.350 -0.005 0.000 0.295 123 T C -0.666 174.012 174.700 -0.036 0.000 0.993 123 T CA -0.579 61.493 62.100 -0.046 0.000 0.979 123 T CB 1.403 70.249 68.868 -0.037 0.000 0.967 123 T HN 0.170 nan 8.240 nan 0.000 0.441 124 L N 2.707 123.932 121.223 0.004 0.000 2.379 124 L HA 0.813 5.150 4.340 -0.005 0.000 0.269 124 L C -0.051 176.791 176.870 -0.046 0.000 1.084 124 L CA -0.933 53.919 54.840 0.020 0.000 0.802 124 L CB 1.391 43.541 42.059 0.153 0.000 1.175 124 L HN 0.337 nan 8.230 nan 0.000 0.448 125 V N 0.981 120.748 119.914 -0.244 0.000 2.789 125 V HA 0.975 5.092 4.120 -0.005 0.000 0.311 125 V C -0.243 175.260 176.094 -0.985 0.000 1.073 125 V CA 0.136 62.117 62.300 -0.531 0.000 0.921 125 V CB 1.780 33.412 31.823 -0.318 0.000 1.009 125 V HN 0.841 nan 8.190 nan 0.000 0.426 126 G N 3.831 111.585 108.800 -1.744 0.000 2.682 126 G HA2 0.716 4.673 3.960 -0.005 0.000 0.303 126 G HA3 0.716 4.673 3.960 -0.005 0.000 0.303 126 G C -1.679 172.459 174.900 -1.270 0.000 1.341 126 G CA -0.331 43.783 45.100 -1.642 0.000 0.784 126 G HN 1.458 nan 8.290 nan 0.000 0.497 127 H N -1.302 117.401 119.070 -0.613 0.000 2.865 127 H HA 0.739 5.292 4.556 -0.005 0.000 0.362 127 H C -1.894 173.546 175.328 0.187 0.000 1.114 127 H CA -1.000 54.934 56.048 -0.190 0.000 1.208 127 H CB 2.404 32.097 29.762 -0.115 0.000 1.727 127 H HN 0.260 nan 8.280 nan 0.000 0.534 128 D N 2.182 122.835 120.400 0.422 0.000 2.481 128 D HA 0.374 5.011 4.640 -0.005 0.000 0.244 128 D C -0.511 175.920 176.300 0.217 0.000 1.057 128 D CA -0.536 53.645 54.000 0.303 0.000 0.848 128 D CB 2.294 43.311 40.800 0.362 0.000 1.388 128 D HN 0.624 nan 8.370 nan 0.000 0.475 129 T N 1.683 116.261 114.554 0.040 0.000 2.786 129 T HA 0.473 4.820 4.350 -0.005 0.000 0.283 129 T C -0.410 174.276 174.700 -0.024 0.000 0.992 129 T CA -0.478 61.690 62.100 0.113 0.000 0.954 129 T CB 0.292 69.248 68.868 0.148 0.000 0.934 129 T HN 0.058 nan 8.240 nan 0.000 0.440 130 F N 1.507 121.614 119.950 0.261 0.000 2.422 130 F HA 0.699 5.222 4.527 -0.006 0.000 0.333 130 F C 0.956 177.059 175.800 0.505 0.000 1.095 130 F CA -0.586 57.624 58.000 0.349 0.000 1.038 130 F CB 2.097 41.253 39.000 0.260 0.000 1.156 130 F HN 0.401 nan 8.300 nan 0.000 0.483 131 T N 1.800 116.830 114.554 0.794 0.000 2.841 131 T HA 0.464 4.811 4.350 -0.005 0.000 0.296 131 T C -0.652 174.341 174.700 0.488 0.000 1.166 131 T CA -0.733 61.772 62.100 0.675 0.000 1.007 131 T CB 1.518 70.607 68.868 0.368 0.000 1.253 131 T HN 0.540 nan 8.240 nan 0.000 0.511 132 K N 0.000 120.448 120.400 0.079 0.000 2.780 132 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 132 K CA 0.000 56.185 56.287 -0.170 0.000 0.838 132 K CB 0.000 32.182 32.500 -0.531 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543