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 1ndj_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTFES 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 3.955 3.960 -0.008 0.000 0.244 16 G C 0.000 174.772 174.900 -0.213 0.000 0.946 16 G CA 0.000 45.025 45.100 -0.126 0.000 0.502 17 I N 1.468 121.763 120.570 -0.458 0.000 2.500 17 I HA 0.014 4.180 4.170 -0.008 0.000 0.252 17 I C 1.203 177.293 176.117 -0.045 0.000 1.142 17 I CA 0.834 61.965 61.300 -0.282 0.000 1.451 17 I CB -0.097 37.568 38.000 -0.558 0.000 1.093 17 I HN -0.024 nan 8.210 nan 0.000 0.430 18 T N 2.054 116.495 114.554 -0.187 0.000 2.871 18 T HA 0.380 4.726 4.350 -0.008 0.000 0.296 18 T C 0.271 174.878 174.700 -0.155 0.000 0.998 18 T CA 0.730 62.718 62.100 -0.187 0.000 1.162 18 T CB 0.422 69.177 68.868 -0.188 0.000 0.947 18 T HN 0.655 nan 8.240 nan 0.000 0.536 19 G N 2.462 111.135 108.800 -0.212 0.000 2.327 19 G HA2 0.363 4.319 3.960 -0.008 0.000 0.291 19 G HA3 0.363 4.319 3.960 -0.008 0.000 0.291 19 G C -1.115 173.539 174.900 -0.411 0.000 1.290 19 G CA -0.877 44.020 45.100 -0.337 0.000 0.857 19 G HN 0.550 nan 8.290 nan 0.000 0.520 20 T N 0.967 115.212 114.554 -0.515 0.000 2.772 20 T HA 0.584 4.929 4.350 -0.008 0.000 0.288 20 T C -1.124 173.181 174.700 -0.659 0.000 0.994 20 T CA 0.136 61.935 62.100 -0.500 0.000 0.951 20 T CB 0.523 69.163 68.868 -0.379 0.000 0.933 20 T HN 0.408 nan 8.240 nan 0.000 0.447 21 W N 2.266 123.233 121.300 -0.555 0.000 2.706 21 W HA 0.662 5.317 4.660 -0.007 0.000 0.346 21 W C -0.972 175.310 176.519 -0.395 0.000 1.071 21 W CA -0.930 56.241 57.345 -0.290 0.000 1.206 21 W CB 1.150 30.592 29.460 -0.030 0.000 1.413 21 W HN 0.549 nan 8.180 nan 0.000 0.542 22 Y N 2.036 122.635 120.300 0.499 0.000 2.425 22 Y HA 0.301 4.846 4.550 -0.009 0.000 0.344 22 Y C 0.459 176.498 175.900 0.230 0.000 0.969 22 Y CA -1.312 56.974 58.100 0.310 0.000 1.052 22 Y CB 1.192 39.739 38.460 0.146 0.000 1.215 22 Y HN 0.423 nan 8.280 nan 0.000 0.451 23 N N 0.708 119.449 118.700 0.068 0.000 2.538 23 N HA 0.056 4.791 4.740 -0.008 0.000 0.292 23 N C 0.874 176.367 175.510 -0.028 0.000 1.262 23 N CA -0.669 52.195 53.050 -0.311 0.000 0.976 23 N CB 0.296 38.273 38.487 -0.850 0.000 1.161 23 N HN 0.655 nan 8.380 nan 0.000 0.598 24 Q N -0.498 119.282 119.800 -0.034 0.000 2.439 24 Q HA -0.053 4.282 4.340 -0.008 0.000 0.211 24 Q C 0.994 177.017 176.000 0.039 0.000 0.978 24 Q CA 1.355 57.178 55.803 0.033 0.000 0.897 24 Q CB -0.564 28.203 28.738 0.049 0.000 0.956 24 Q HN 0.744 nan 8.270 nan 0.000 0.483 25 L N -0.538 120.709 121.223 0.040 0.000 2.529 25 L HA 0.259 4.594 4.340 -0.008 0.000 0.223 25 L C 1.320 178.230 176.870 0.066 0.000 1.113 25 L CA 0.469 55.342 54.840 0.055 0.000 0.861 25 L CB 0.003 42.104 42.059 0.069 0.000 1.012 25 L HN 0.440 nan 8.230 nan 0.000 0.461 26 G N -0.468 108.383 108.800 0.085 0.000 2.175 26 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.244 26 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.244 26 G C 0.315 175.311 174.900 0.160 0.000 0.982 26 G CA 0.231 45.395 45.100 0.106 0.000 0.641 26 G HN 0.312 nan 8.290 nan 0.000 0.527 27 S N 0.190 115.985 115.700 0.158 0.000 2.584 27 S HA 0.535 5.000 4.470 -0.008 0.000 0.270 27 S C 0.390 175.028 174.600 0.064 0.000 1.346 27 S CA 0.561 58.840 58.200 0.131 0.000 1.018 27 S CB 1.370 64.711 63.200 0.234 0.000 0.899 27 S HN 0.460 nan 8.310 nan 0.000 0.542 28 T N 2.722 117.197 114.554 -0.131 0.000 2.770 28 T HA 0.423 4.769 4.350 -0.008 0.000 0.283 28 T C -1.099 173.331 174.700 -0.449 0.000 0.988 28 T CA -0.285 61.700 62.100 -0.192 0.000 0.957 28 T CB 0.205 69.038 68.868 -0.058 0.000 0.930 28 T HN 0.450 nan 8.240 nan 0.000 0.443 29 F N 5.479 125.109 119.950 -0.533 0.000 2.347 29 F HA 0.583 5.106 4.527 -0.007 0.000 0.366 29 F C -0.989 174.602 175.800 -0.350 0.000 1.107 29 F CA -2.118 55.555 58.000 -0.546 0.000 1.058 29 F CB 0.195 38.888 39.000 -0.512 0.000 1.236 29 F HN 0.438 nan 8.300 nan 0.000 0.456 30 I N 7.895 128.250 120.570 -0.359 0.000 2.330 30 I HA 0.361 4.526 4.170 -0.008 0.000 0.286 30 I C -0.820 174.992 176.117 -0.509 0.000 1.025 30 I CA -0.834 60.223 61.300 -0.406 0.000 1.197 30 I CB 0.983 38.845 38.000 -0.229 0.000 1.358 30 I HN 0.267 nan 8.210 nan 0.000 0.467 31 V N 2.689 122.201 119.914 -0.671 0.000 2.864 31 V HA 0.622 4.737 4.120 -0.008 0.000 0.314 31 V C -0.037 175.824 176.094 -0.388 0.000 1.073 31 V CA -0.554 61.360 62.300 -0.643 0.000 0.956 31 V CB 1.852 33.072 31.823 -1.005 0.000 1.023 31 V HN 0.617 nan 8.190 nan 0.000 0.435 32 T N 2.630 117.003 114.554 -0.301 0.000 2.847 32 T HA 0.673 5.018 4.350 -0.008 0.000 0.291 32 T C -0.073 174.484 174.700 -0.238 0.000 0.998 32 T CA -0.133 61.828 62.100 -0.232 0.000 0.967 32 T CB 1.398 70.174 68.868 -0.154 0.000 0.954 32 T HN 1.139 nan 8.240 nan 0.000 0.441 33 A N 3.113 125.746 122.820 -0.312 0.000 2.294 33 A HA 0.717 5.033 4.320 -0.008 0.000 0.316 33 A C 0.939 178.431 177.584 -0.154 0.000 1.359 33 A CA -0.586 51.197 52.037 -0.424 0.000 0.956 33 A CB -0.096 18.320 19.000 -0.973 0.000 1.155 33 A HN 0.918 nan 8.150 nan 0.000 0.544 34 G N 0.569 109.379 108.800 0.017 0.000 2.651 34 G HA2 0.439 4.394 3.960 -0.008 0.000 0.260 34 G HA3 0.439 4.394 3.960 -0.008 0.000 0.260 34 G C 0.998 176.002 174.900 0.173 0.000 1.216 34 G CA 0.100 45.245 45.100 0.075 0.000 0.913 34 G HN 1.268 nan 8.290 nan 0.000 0.535 35 A N -0.693 122.185 122.820 0.097 0.000 2.208 35 A HA 0.106 4.422 4.320 -0.008 0.000 0.209 35 A C 1.664 179.276 177.584 0.047 0.000 1.161 35 A CA 1.454 53.540 52.037 0.082 0.000 0.782 35 A CB -0.071 18.953 19.000 0.040 0.000 0.816 35 A HN 0.674 nan 8.150 nan 0.000 0.477 36 D N -2.276 118.154 120.400 0.050 0.000 2.349 36 D HA 0.227 4.862 4.640 -0.008 0.000 0.214 36 D C 1.053 177.336 176.300 -0.028 0.000 1.063 36 D CA 0.922 54.926 54.000 0.008 0.000 0.847 36 D CB -0.055 40.755 40.800 0.017 0.000 0.933 36 D HN 0.647 nan 8.370 nan 0.000 0.513 37 G N 0.177 108.973 108.800 -0.007 0.000 2.154 37 G HA2 -0.023 3.933 3.960 -0.008 0.000 0.186 37 G HA3 -0.023 3.933 3.960 -0.008 0.000 0.186 37 G C 0.304 175.323 174.900 0.197 0.000 1.000 37 G CA -0.029 44.977 45.100 -0.157 0.000 0.664 37 G HN 0.721 nan 8.290 nan 0.000 0.513 38 A N 0.071 123.047 122.820 0.259 0.000 2.310 38 A HA 0.824 5.140 4.320 -0.008 0.000 0.299 38 A C -0.326 177.363 177.584 0.175 0.000 1.147 38 A CA -0.244 51.906 52.037 0.189 0.000 0.818 38 A CB 0.955 20.014 19.000 0.099 0.000 1.096 38 A HN 0.754 nan 8.150 nan 0.000 0.495 39 L N 2.205 123.503 121.223 0.125 0.000 2.313 39 L HA 0.675 5.010 4.340 -0.008 0.000 0.283 39 L C 0.575 177.450 176.870 0.009 0.000 1.013 39 L CA 0.307 55.158 54.840 0.018 0.000 0.816 39 L CB 1.626 43.715 42.059 0.051 0.000 1.236 39 L HN 0.901 nan 8.230 nan 0.000 0.419 40 T N -0.139 114.382 114.554 -0.055 0.000 2.909 40 T HA 0.976 5.322 4.350 -0.008 0.000 0.299 40 T C -0.204 174.441 174.700 -0.090 0.000 1.073 40 T CA -0.115 61.961 62.100 -0.040 0.000 0.999 40 T CB 2.277 71.128 68.868 -0.028 0.000 1.098 40 T HN 0.965 nan 8.240 nan 0.000 0.477 41 G N 1.165 109.932 108.800 -0.055 0.000 2.455 41 G HA2 0.534 4.489 3.960 -0.008 0.000 0.223 41 G HA3 0.534 4.489 3.960 -0.008 0.000 0.223 41 G C -0.776 174.120 174.900 -0.007 0.000 1.226 41 G CA -0.036 45.017 45.100 -0.077 0.000 0.948 41 G HN 1.705 nan 8.290 nan 0.000 0.478 42 T N -2.311 112.243 114.554 0.000 0.000 2.903 42 T HA 0.728 5.074 4.350 -0.008 0.000 0.299 42 T C -1.629 173.166 174.700 0.159 0.000 1.093 42 T CA -0.569 61.583 62.100 0.086 0.000 1.002 42 T CB 2.448 71.347 68.868 0.053 0.000 1.127 42 T HN 1.024 nan 8.240 nan 0.000 0.488 43 F N 1.032 121.062 119.950 0.134 0.000 2.520 43 F HA 0.639 5.162 4.527 -0.008 0.000 0.322 43 F C -0.126 175.875 175.800 0.336 0.000 1.103 43 F CA -0.751 57.363 58.000 0.191 0.000 0.926 43 F CB 1.935 40.998 39.000 0.105 0.000 1.154 43 F HN 0.872 nan 8.300 nan 0.000 0.453 44 E N 3.953 124.254 120.200 0.170 0.000 2.255 44 E HA 0.310 4.656 4.350 -0.008 0.000 0.256 44 E C -1.517 175.283 176.600 0.333 0.000 0.887 44 E CA -0.461 56.148 56.400 0.349 0.000 0.782 44 E CB 1.524 31.327 29.700 0.173 0.000 1.214 44 E HN 0.517 nan 8.360 nan 0.000 0.417 45 S N 2.611 118.639 115.700 0.547 0.000 2.537 45 S HA 0.494 4.959 4.470 -0.008 0.000 0.275 45 S C 0.580 175.292 174.600 0.186 0.000 1.272 45 S CA 0.146 58.583 58.200 0.395 0.000 1.050 45 S CB 1.288 64.598 63.200 0.183 0.000 0.961 45 S HN 0.653 nan 8.310 nan 0.000 0.496 46 A N 3.607 126.505 122.820 0.130 0.000 2.238 46 A HA 0.426 4.741 4.320 -0.008 0.000 0.210 46 A C 0.548 178.148 177.584 0.027 0.000 1.179 46 A CA 0.390 52.472 52.037 0.075 0.000 0.827 46 A CB -0.169 18.877 19.000 0.077 0.000 0.856 46 A HN 1.096 nan 8.150 nan 0.000 0.488 47 V N -5.105 114.805 119.914 -0.006 0.000 3.078 47 V HA 0.868 4.984 4.120 -0.008 0.000 0.311 47 V C 0.291 176.288 176.094 -0.163 0.000 1.138 47 V CA -0.270 61.991 62.300 -0.065 0.000 1.007 47 V CB 0.810 32.597 31.823 -0.061 0.000 1.045 47 V HN 1.874 nan 8.190 nan 0.000 0.432 48 G N 2.481 111.182 108.800 -0.165 0.000 2.698 48 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.233 48 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.233 48 G C -0.124 174.647 174.900 -0.214 0.000 1.352 48 G CA 0.341 45.304 45.100 -0.228 0.000 0.879 48 G HN 1.796 nan 8.290 nan 0.000 0.567 49 N N 1.607 120.155 118.700 -0.253 0.000 3.050 49 N HA 0.570 5.305 4.740 -0.008 0.000 0.289 49 N C 0.109 175.532 175.510 -0.144 0.000 1.209 49 N CA 1.073 54.026 53.050 -0.162 0.000 1.154 49 N CB -0.640 37.760 38.487 -0.145 0.000 1.444 49 N HN 1.500 nan 8.380 nan 0.000 0.529 50 A N 1.656 124.438 122.820 -0.063 0.000 2.604 50 A HA 0.648 4.963 4.320 -0.008 0.000 0.295 50 A C -1.402 176.298 177.584 0.194 0.000 1.067 50 A CA -0.846 51.264 52.037 0.123 0.000 0.683 50 A CB 1.192 20.147 19.000 -0.075 0.000 1.281 50 A HN 0.498 nan 8.150 nan 0.000 0.407 51 E N 0.999 121.406 120.200 0.344 0.000 2.347 51 E HA 0.611 4.957 4.350 -0.008 0.000 0.285 51 E C -0.162 176.540 176.600 0.170 0.000 0.925 51 E CA -0.023 56.486 56.400 0.181 0.000 0.779 51 E CB 1.376 31.102 29.700 0.042 0.000 1.233 51 E HN 1.956 nan 8.360 nan 0.000 0.414 52 S N 1.273 117.024 115.700 0.086 0.000 3.368 52 S HA -0.226 4.239 4.470 -0.008 0.000 0.632 52 S C -0.381 174.300 174.600 0.134 0.000 2.690 52 S CA 0.832 59.057 58.200 0.043 0.000 3.124 52 S CB -0.345 62.812 63.200 -0.073 0.000 0.317 52 S HN 0.730 nan 8.310 nan 0.000 1.617 53 R N -0.023 120.504 120.500 0.045 0.000 2.457 53 R HA 0.593 4.929 4.340 -0.008 0.000 0.284 53 R C -1.190 175.029 176.300 -0.136 0.000 1.024 53 R CA -0.217 55.932 56.100 0.082 0.000 1.025 53 R CB 0.643 30.981 30.300 0.063 0.000 1.063 53 R HN 0.484 nan 8.270 nan 0.000 0.493 54 Y N -0.137 120.263 120.300 0.167 0.000 2.462 54 Y HA 0.236 4.782 4.550 -0.007 0.000 0.346 54 Y C 0.119 176.047 175.900 0.047 0.000 0.976 54 Y CA -1.042 57.109 58.100 0.084 0.000 1.044 54 Y CB 1.625 40.076 38.460 -0.016 0.000 1.230 54 Y HN 0.198 nan 8.280 nan 0.000 0.455 55 V N 4.941 124.944 119.914 0.148 0.000 2.673 55 V HA 0.099 4.215 4.120 -0.008 0.000 0.303 55 V C -0.036 176.116 176.094 0.098 0.000 1.046 55 V CA 0.037 62.392 62.300 0.093 0.000 1.126 55 V CB 0.031 31.889 31.823 0.057 0.000 0.934 55 V HN 0.594 nan 8.190 nan 0.000 0.487 56 L N 3.146 124.430 121.223 0.103 0.000 2.323 56 L HA 1.041 5.377 4.340 -0.008 0.000 0.265 56 L C -0.418 176.519 176.870 0.112 0.000 1.012 56 L CA -0.179 54.740 54.840 0.133 0.000 0.820 56 L CB 2.454 44.626 42.059 0.187 0.000 1.334 56 L HN 0.512 nan 8.230 nan 0.000 0.427 57 T N -0.092 114.554 114.554 0.154 0.000 2.932 57 T HA 0.856 5.202 4.350 -0.008 0.000 0.318 57 T C -0.607 174.209 174.700 0.193 0.000 1.265 57 T CA 0.081 62.258 62.100 0.129 0.000 1.036 57 T CB 1.553 70.472 68.868 0.085 0.000 1.209 57 T HN 1.371 nan 8.240 nan 0.000 0.484 58 G N 2.333 111.242 108.800 0.181 0.000 2.428 58 G HA2 0.635 4.590 3.960 -0.008 0.000 0.305 58 G HA3 0.635 4.590 3.960 -0.008 0.000 0.305 58 G C -2.103 172.912 174.900 0.193 0.000 1.260 58 G CA -0.746 44.486 45.100 0.220 0.000 0.853 58 G HN 0.687 nan 8.290 nan 0.000 0.480 59 R N -1.007 119.623 120.500 0.217 0.000 2.837 59 R HA 0.674 5.009 4.340 -0.008 0.000 0.271 59 R C -1.523 174.958 176.300 0.301 0.000 0.993 59 R CA -0.675 55.555 56.100 0.216 0.000 0.931 59 R CB 1.766 32.139 30.300 0.123 0.000 1.206 59 R HN 0.916 nan 8.270 nan 0.000 0.474 60 Y N -2.187 118.148 120.300 0.057 0.000 2.615 60 Y HA 0.425 4.970 4.550 -0.009 0.000 0.341 60 Y C -0.940 174.981 175.900 0.035 0.000 1.089 60 Y CA -1.698 56.434 58.100 0.052 0.000 1.049 60 Y CB 1.045 39.523 38.460 0.028 0.000 1.296 60 Y HN 0.426 nan 8.280 nan 0.000 0.470 61 D N 1.394 121.708 120.400 -0.144 0.000 2.344 61 D HA 0.154 4.789 4.640 -0.008 0.000 0.253 61 D C 0.692 176.736 176.300 -0.426 0.000 1.255 61 D CA 0.549 54.411 54.000 -0.230 0.000 0.894 61 D CB 1.023 41.802 40.800 -0.035 0.000 1.067 61 D HN 0.679 nan 8.370 nan 0.000 0.492 62 S N 2.495 117.846 115.700 -0.582 0.000 2.481 62 S HA 0.007 4.472 4.470 -0.008 0.000 0.231 62 S C 1.182 175.702 174.600 -0.132 0.000 0.996 62 S CA 0.228 58.170 58.200 -0.430 0.000 0.942 62 S CB 0.284 63.270 63.200 -0.356 0.000 0.768 62 S HN 0.475 nan 8.310 nan 0.000 0.520 63 A N 2.712 125.476 122.820 -0.093 0.000 3.201 63 A HA 0.515 4.830 4.320 -0.008 0.000 0.312 63 A C -2.245 175.338 177.584 -0.001 0.000 1.011 63 A CA -1.517 50.502 52.037 -0.030 0.000 0.987 63 A CB -0.089 18.892 19.000 -0.031 0.000 1.060 63 A HN 0.333 nan 8.150 nan 0.000 0.505 64 P HA 0.295 nan 4.420 nan 0.000 0.271 64 P C 0.383 177.711 177.300 0.047 0.000 1.233 64 P CA 0.099 63.230 63.100 0.052 0.000 0.789 64 P CB 0.712 32.471 31.700 0.100 0.000 0.951 65 A N 1.268 124.116 122.820 0.047 0.000 2.386 65 A HA 0.348 4.663 4.320 -0.008 0.000 0.246 65 A C 0.932 178.545 177.584 0.047 0.000 1.089 65 A CA 0.203 52.263 52.037 0.040 0.000 0.790 65 A CB -0.565 18.456 19.000 0.035 0.000 1.042 65 A HN 0.628 nan 8.150 nan 0.000 0.497 66 T N -1.634 112.944 114.554 0.039 0.000 3.221 66 T HA 0.395 4.740 4.350 -0.008 0.000 0.246 66 T C -0.575 174.147 174.700 0.037 0.000 0.952 66 T CA 0.196 62.321 62.100 0.042 0.000 0.994 66 T CB -0.563 68.327 68.868 0.036 0.000 1.127 66 T HN 0.624 nan 8.240 nan 0.000 0.549 67 D N -0.594 119.829 120.400 0.037 0.000 2.513 67 D HA 0.381 5.016 4.640 -0.008 0.000 0.222 67 D C 1.585 177.905 176.300 0.032 0.000 1.210 67 D CA -0.096 53.922 54.000 0.031 0.000 0.825 67 D CB -0.088 40.729 40.800 0.027 0.000 1.037 67 D HN 0.445 nan 8.370 nan 0.000 0.506 68 G N -0.128 108.696 108.800 0.039 0.000 2.195 68 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.246 68 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.246 68 G C 0.526 175.450 174.900 0.040 0.000 0.984 68 G CA 0.107 45.229 45.100 0.038 0.000 0.633 68 G HN 0.382 nan 8.290 nan 0.000 0.525 69 S N 0.903 116.630 115.700 0.044 0.000 2.568 69 S HA 0.492 4.957 4.470 -0.008 0.000 0.282 69 S C 1.280 175.919 174.600 0.065 0.000 1.338 69 S CA 0.262 58.491 58.200 0.048 0.000 1.045 69 S CB 1.032 64.261 63.200 0.048 0.000 0.873 69 S HN 1.264 nan 8.310 nan 0.000 0.516 70 G N 1.088 109.928 108.800 0.067 0.000 2.653 70 G HA2 0.381 4.336 3.960 -0.008 0.000 0.265 70 G HA3 0.381 4.336 3.960 -0.008 0.000 0.265 70 G C -0.602 174.382 174.900 0.140 0.000 1.237 70 G CA -0.479 44.676 45.100 0.093 0.000 0.946 70 G HN 0.590 nan 8.290 nan 0.000 0.522 71 T N 0.851 115.535 114.554 0.217 0.000 2.770 71 T HA 0.552 4.897 4.350 -0.008 0.000 0.297 71 T C 0.587 175.414 174.700 0.212 0.000 0.997 71 T CA -0.003 62.237 62.100 0.234 0.000 0.949 71 T CB 0.985 70.056 68.868 0.337 0.000 0.941 71 T HN 0.813 nan 8.240 nan 0.000 0.457 72 A N 4.201 127.113 122.820 0.154 0.000 2.462 72 A HA 0.626 4.941 4.320 -0.008 0.000 0.243 72 A C -0.279 177.415 177.584 0.182 0.000 1.076 72 A CA -0.192 51.931 52.037 0.143 0.000 0.773 72 A CB -0.263 18.795 19.000 0.096 0.000 1.010 72 A HN 0.726 nan 8.150 nan 0.000 0.493 73 L N -1.017 120.324 121.223 0.195 0.000 2.720 73 L HA 1.000 5.335 4.340 -0.008 0.000 0.261 73 L C -0.164 176.844 176.870 0.230 0.000 1.046 73 L CA -0.402 54.585 54.840 0.246 0.000 0.886 73 L CB 0.731 42.977 42.059 0.311 0.000 1.493 73 L HN 1.211 nan 8.230 nan 0.000 0.407 74 G N -1.300 107.664 108.800 0.273 0.000 2.704 74 G HA2 0.726 4.681 3.960 -0.008 0.000 0.293 74 G HA3 0.726 4.681 3.960 -0.008 0.000 0.293 74 G C -2.359 172.763 174.900 0.370 0.000 1.421 74 G CA -0.163 45.060 45.100 0.205 0.000 0.870 74 G HN 1.330 nan 8.290 nan 0.000 0.492 75 W N -0.444 120.916 121.300 0.101 0.000 3.042 75 W HA 0.818 5.474 4.660 -0.006 0.000 0.342 75 W C -1.063 175.547 176.519 0.151 0.000 1.240 75 W CA -1.269 56.124 57.345 0.080 0.000 1.166 75 W CB 1.161 30.622 29.460 0.003 0.000 1.469 75 W HN 0.603 nan 8.180 nan 0.000 0.579 76 T N 1.659 116.388 114.554 0.291 0.000 2.893 76 T HA 0.614 4.959 4.350 -0.008 0.000 0.293 76 T C -1.535 173.254 174.700 0.149 0.000 1.027 76 T CA -0.644 61.537 62.100 0.135 0.000 0.988 76 T CB 1.865 70.763 68.868 0.050 0.000 1.043 76 T HN 0.449 nan 8.240 nan 0.000 0.461 77 V N 2.031 121.937 119.914 -0.013 0.000 2.531 77 V HA 0.750 4.866 4.120 -0.008 0.000 0.301 77 V C -0.158 175.608 176.094 -0.548 0.000 1.034 77 V CA -0.981 61.131 62.300 -0.312 0.000 0.865 77 V CB 1.650 33.098 31.823 -0.625 0.000 0.995 77 V HN 1.113 nan 8.190 nan 0.000 0.424 78 A N 3.934 126.524 122.820 -0.384 0.000 2.260 78 A HA 0.540 4.855 4.320 -0.008 0.000 0.308 78 A C -0.435 176.939 177.584 -0.350 0.000 1.254 78 A CA -0.441 51.423 52.037 -0.288 0.000 0.874 78 A CB 0.141 19.102 19.000 -0.066 0.000 1.153 78 A HN 0.947 nan 8.150 nan 0.000 0.527 79 W N 2.979 124.211 121.300 -0.114 0.000 1.830 79 W HA 0.215 4.870 4.660 -0.009 0.000 0.461 79 W C 0.948 177.527 176.519 0.099 0.000 0.613 79 W CA -0.099 57.076 57.345 -0.284 0.000 2.422 79 W CB 0.022 29.279 29.460 -0.338 0.000 1.059 79 W HN 0.644 nan 8.180 nan 0.000 0.479 80 K N 1.990 122.622 120.400 0.386 0.000 2.292 80 K HA 0.535 4.850 4.320 -0.008 0.000 0.257 80 K C -0.257 176.551 176.600 0.348 0.000 0.940 80 K CA -0.705 55.790 56.287 0.346 0.000 0.811 80 K CB 1.296 33.898 32.500 0.171 0.000 1.120 80 K HN 0.066 nan 8.250 nan 0.000 0.428 81 N N 1.644 120.452 118.700 0.180 0.000 3.243 81 N HA 0.120 4.856 4.740 -0.008 0.000 0.280 81 N C -0.421 175.021 175.510 -0.113 0.000 1.545 81 N CA -0.866 52.139 53.050 -0.074 0.000 0.854 81 N CB 0.062 38.300 38.487 -0.415 0.000 1.612 81 N HN 0.487 nan 8.380 nan 0.000 0.577 82 N N -1.138 117.391 118.700 -0.286 0.000 2.519 82 N HA -0.026 4.709 4.740 -0.008 0.000 0.186 82 N C 0.173 175.421 175.510 -0.437 0.000 1.062 82 N CA 1.100 53.905 53.050 -0.409 0.000 0.910 82 N CB -0.350 37.783 38.487 -0.590 0.000 0.958 82 N HN 0.512 nan 8.380 nan 0.000 0.445 83 Y N -1.122 119.162 120.300 -0.026 0.000 2.498 83 Y HA 0.356 4.901 4.550 -0.008 0.000 0.259 83 Y C 1.066 176.983 175.900 0.027 0.000 1.086 83 Y CA -0.269 57.831 58.100 -0.000 0.000 1.287 83 Y CB 0.632 39.090 38.460 -0.004 0.000 1.146 83 Y HN -0.181 nan 8.280 nan 0.000 0.523 84 R N 0.288 120.901 120.500 0.187 0.000 2.692 84 R HA 0.352 4.687 4.340 -0.008 0.000 0.269 84 R C -2.165 174.229 176.300 0.157 0.000 1.030 84 R CA -0.706 55.493 56.100 0.166 0.000 0.882 84 R CB 1.412 31.847 30.300 0.226 0.000 1.250 84 R HN -0.045 nan 8.270 nan 0.000 0.465 85 N N 1.122 119.847 118.700 0.041 0.000 2.533 85 N HA 0.353 5.088 4.740 -0.008 0.000 0.289 85 N C -0.729 174.628 175.510 -0.257 0.000 1.103 85 N CA -0.041 52.962 53.050 -0.078 0.000 0.877 85 N CB 2.155 40.512 38.487 -0.217 0.000 1.419 85 N HN 0.674 nan 8.380 nan 0.000 0.517 86 A N 2.063 124.834 122.820 -0.082 0.000 2.218 86 A HA 0.122 4.437 4.320 -0.008 0.000 0.209 86 A C 0.005 177.574 177.584 -0.026 0.000 1.168 86 A CA 0.274 52.264 52.037 -0.078 0.000 0.804 86 A CB -0.476 18.503 19.000 -0.034 0.000 0.834 86 A HN 0.797 nan 8.150 nan 0.000 0.482 87 H N 0.284 119.412 119.070 0.098 0.000 2.748 87 H HA -0.140 4.411 4.556 -0.008 0.000 0.322 87 H C 0.146 175.511 175.328 0.061 0.000 1.208 87 H CA 0.764 56.852 56.048 0.067 0.000 1.151 87 H CB -2.115 27.670 29.762 0.039 0.000 1.505 87 H HN 0.830 nan 8.280 nan 0.000 0.429 88 S N -1.629 114.186 115.700 0.192 0.000 2.596 88 S HA 0.925 5.390 4.470 -0.008 0.000 0.270 88 S C -0.708 174.024 174.600 0.220 0.000 1.155 88 S CA -0.407 57.897 58.200 0.172 0.000 0.827 88 S CB 3.260 66.535 63.200 0.125 0.000 1.130 88 S HN 0.952 nan 8.310 nan 0.000 0.467 89 A N 0.879 123.784 122.820 0.143 0.000 2.455 89 A HA 0.814 5.130 4.320 -0.008 0.000 0.300 89 A C -0.524 177.051 177.584 -0.014 0.000 1.040 89 A CA -0.672 51.380 52.037 0.025 0.000 0.697 89 A CB 1.714 20.692 19.000 -0.035 0.000 1.265 89 A HN 0.815 nan 8.150 nan 0.000 0.407 90 T N 1.882 116.364 114.554 -0.120 0.000 2.855 90 T HA 0.741 5.086 4.350 -0.008 0.000 0.281 90 T C -0.023 174.400 174.700 -0.461 0.000 1.007 90 T CA 0.003 61.886 62.100 -0.362 0.000 1.009 90 T CB 1.398 69.865 68.868 -0.669 0.000 0.983 90 T HN 1.079 nan 8.240 nan 0.000 0.455 91 T N 0.264 114.533 114.554 -0.475 0.000 2.861 91 T HA 0.613 4.959 4.350 -0.008 0.000 0.287 91 T C -1.101 173.299 174.700 -0.500 0.000 1.003 91 T CA -0.873 61.009 62.100 -0.363 0.000 0.977 91 T CB 1.077 69.838 68.868 -0.177 0.000 0.996 91 T HN 0.559 nan 8.240 nan 0.000 0.448 92 W N 1.932 122.820 121.300 -0.687 0.000 2.478 92 W HA 0.588 5.243 4.660 -0.007 0.000 0.318 92 W C 0.102 176.277 176.519 -0.572 0.000 1.062 92 W CA -0.917 55.980 57.345 -0.746 0.000 1.210 92 W CB 2.132 30.653 29.460 -1.565 0.000 1.325 92 W HN 0.718 nan 8.180 nan 0.000 0.496 93 S N 1.920 117.566 115.700 -0.089 0.000 2.502 93 S HA 0.886 5.351 4.470 -0.008 0.000 0.304 93 S C -0.136 174.493 174.600 0.047 0.000 1.097 93 S CA -0.027 58.162 58.200 -0.020 0.000 1.045 93 S CB 1.435 64.625 63.200 -0.017 0.000 1.019 93 S HN 0.769 nan 8.310 nan 0.000 0.481 94 G N 2.691 111.547 108.800 0.092 0.000 2.428 94 G HA2 0.499 4.454 3.960 -0.008 0.000 0.305 94 G HA3 0.499 4.454 3.960 -0.008 0.000 0.305 94 G C -2.216 172.772 174.900 0.148 0.000 1.260 94 G CA -0.703 44.474 45.100 0.128 0.000 0.853 94 G HN 0.862 nan 8.290 nan 0.000 0.480 95 Q N -1.132 118.760 119.800 0.155 0.000 2.379 95 Q HA 0.588 4.923 4.340 -0.008 0.000 0.278 95 Q C -1.769 174.339 176.000 0.180 0.000 1.068 95 Q CA -1.065 54.837 55.803 0.166 0.000 0.816 95 Q CB 2.752 31.566 28.738 0.126 0.000 1.387 95 Q HN 0.737 nan 8.270 nan 0.000 0.413 96 Y N 1.455 121.797 120.300 0.069 0.000 2.335 96 Y HA 0.455 5.000 4.550 -0.008 0.000 0.331 96 Y C -1.235 174.715 175.900 0.083 0.000 1.094 96 Y CA -0.362 57.762 58.100 0.040 0.000 1.253 96 Y CB 1.165 39.642 38.460 0.029 0.000 1.203 96 Y HN 0.464 nan 8.280 nan 0.000 0.508 97 V N 7.614 127.236 119.914 -0.486 0.000 2.326 97 V HA 0.436 4.551 4.120 -0.008 0.000 0.281 97 V C 0.673 176.390 176.094 -0.629 0.000 1.015 97 V CA -0.490 61.578 62.300 -0.387 0.000 0.823 97 V CB 0.740 32.484 31.823 -0.131 0.000 1.009 97 V HN 1.086 nan 8.190 nan 0.000 0.436 98 G N 2.696 111.161 108.800 -0.558 0.000 2.667 98 G HA2 0.639 4.595 3.960 -0.008 0.000 0.250 98 G HA3 0.639 4.595 3.960 -0.008 0.000 0.250 98 G C 0.386 175.235 174.900 -0.085 0.000 1.212 98 G CA 0.582 45.517 45.100 -0.274 0.000 0.874 98 G HN 1.421 nan 8.290 nan 0.000 0.561 99 G N -1.424 107.376 108.800 -0.001 0.000 2.260 99 G HA2 0.475 4.431 3.960 -0.008 0.000 0.250 99 G HA3 0.475 4.431 3.960 -0.008 0.000 0.250 99 G C 0.821 175.741 174.900 0.034 0.000 1.340 99 G CA 0.590 45.701 45.100 0.019 0.000 1.056 99 G HN 1.499 nan 8.290 nan 0.000 0.471 100 A N -0.635 122.203 122.820 0.030 0.000 1.840 100 A HA 0.316 4.631 4.320 -0.008 0.000 0.214 100 A C 1.228 178.834 177.584 0.036 0.000 1.198 100 A CA 1.913 53.968 52.037 0.030 0.000 0.608 100 A CB -0.367 18.648 19.000 0.025 0.000 0.839 100 A HN 0.516 nan 8.150 nan 0.000 0.443 101 E N 1.126 121.352 120.200 0.043 0.000 1.979 101 E HA 0.402 4.747 4.350 -0.008 0.000 0.285 101 E C -0.407 176.243 176.600 0.083 0.000 1.188 101 E CA -0.377 56.061 56.400 0.064 0.000 1.214 101 E CB 0.025 29.763 29.700 0.063 0.000 1.210 101 E HN 0.494 nan 8.360 nan 0.000 0.477 102 A N 3.350 126.229 122.820 0.099 0.000 2.520 102 A HA 0.190 4.505 4.320 -0.008 0.000 0.245 102 A C 0.304 178.094 177.584 0.343 0.000 1.072 102 A CA 0.392 52.517 52.037 0.146 0.000 0.761 102 A CB 0.311 19.439 19.000 0.213 0.000 1.004 102 A HN 0.511 nan 8.150 nan 0.000 0.499 103 R N 1.321 121.971 120.500 0.250 0.000 2.771 103 R HA 0.703 5.038 4.340 -0.008 0.000 0.274 103 R C -1.542 174.826 176.300 0.113 0.000 0.987 103 R CA -0.659 55.629 56.100 0.314 0.000 0.908 103 R CB 1.696 32.107 30.300 0.185 0.000 1.213 103 R HN 0.701 nan 8.270 nan 0.000 0.468 104 I N 3.016 123.651 120.570 0.108 0.000 2.411 104 I HA 0.312 4.477 4.170 -0.008 0.000 0.284 104 I C -0.888 175.395 176.117 0.276 0.000 1.012 104 I CA -0.893 60.436 61.300 0.049 0.000 1.119 104 I CB 1.762 39.610 38.000 -0.253 0.000 1.261 104 I HN 0.389 nan 8.210 nan 0.000 0.448 105 N N 5.201 124.035 118.700 0.223 0.000 2.426 105 N HA 0.469 5.204 4.740 -0.008 0.000 0.275 105 N C -0.319 175.348 175.510 0.262 0.000 1.019 105 N CA -0.250 52.949 53.050 0.249 0.000 0.941 105 N CB 2.087 40.672 38.487 0.163 0.000 1.123 105 N HN 0.636 nan 8.380 nan 0.000 0.486 106 T N -1.197 113.562 114.554 0.341 0.000 2.901 106 T HA 0.473 4.818 4.350 -0.008 0.000 0.293 106 T C -0.732 174.124 174.700 0.260 0.000 1.084 106 T CA -0.920 61.365 62.100 0.309 0.000 1.008 106 T CB 2.176 71.308 68.868 0.440 0.000 1.170 106 T HN 0.236 nan 8.240 nan 0.000 0.509 107 Q N 0.888 120.772 119.800 0.140 0.000 2.345 107 Q HA 0.494 4.829 4.340 -0.008 0.000 0.268 107 Q C -1.074 174.894 176.000 -0.054 0.000 1.054 107 Q CA -0.847 54.944 55.803 -0.020 0.000 0.835 107 Q CB 2.691 31.385 28.738 -0.073 0.000 1.339 107 Q HN 0.886 nan 8.270 nan 0.000 0.447 108 W N 1.525 122.702 121.300 -0.205 0.000 3.031 108 W HA 0.720 5.379 4.660 -0.002 0.000 0.337 108 W C -1.994 174.307 176.519 -0.364 0.000 1.187 108 W CA -1.032 56.038 57.345 -0.459 0.000 1.166 108 W CB 0.865 29.759 29.460 -0.943 0.000 1.437 108 W HN 0.405 nan 8.180 nan 0.000 0.551 109 L N 3.492 124.721 121.223 0.010 0.000 2.376 109 L HA 0.393 4.729 4.340 -0.008 0.000 0.275 109 L C -0.893 175.998 176.870 0.035 0.000 0.987 109 L CA -1.005 53.845 54.840 0.017 0.000 0.828 109 L CB 1.951 43.967 42.059 -0.071 0.000 1.249 109 L HN 0.321 nan 8.230 nan 0.000 0.409 110 L N 3.342 124.647 121.223 0.136 0.000 2.301 110 L HA 0.514 4.850 4.340 -0.008 0.000 0.278 110 L C -0.354 176.517 176.870 0.002 0.000 1.022 110 L CA 0.289 55.138 54.840 0.016 0.000 0.854 110 L CB 1.422 43.469 42.059 -0.021 0.000 1.226 110 L HN 0.445 nan 8.230 nan 0.000 0.429 111 T N 2.892 117.437 114.554 -0.015 0.000 2.767 111 T HA 0.466 4.811 4.350 -0.008 0.000 0.288 111 T C 0.090 174.789 174.700 -0.001 0.000 0.963 111 T CA -0.307 61.783 62.100 -0.016 0.000 1.019 111 T CB 0.962 69.818 68.868 -0.020 0.000 0.923 111 T HN 0.635 nan 8.240 nan 0.000 0.468 112 S N 1.928 117.618 115.700 -0.017 0.000 2.462 112 S HA 0.556 5.021 4.470 -0.008 0.000 0.294 112 S C 0.850 175.446 174.600 -0.006 0.000 1.144 112 S CA -0.850 57.347 58.200 -0.004 0.000 1.088 112 S CB 1.122 64.303 63.200 -0.033 0.000 1.009 112 S HN 0.916 nan 8.310 nan 0.000 0.484 113 G N 2.879 111.693 108.800 0.023 0.000 2.298 113 G HA2 0.371 4.326 3.960 -0.008 0.000 0.263 113 G HA3 0.371 4.326 3.960 -0.008 0.000 0.263 113 G C 0.290 175.179 174.900 -0.019 0.000 1.229 113 G CA -0.113 44.987 45.100 0.000 0.000 0.976 113 G HN 0.661 nan 8.290 nan 0.000 0.459 114 T N -0.305 114.227 114.554 -0.036 0.000 2.926 114 T HA 0.734 5.079 4.350 -0.008 0.000 0.289 114 T C 0.818 175.498 174.700 -0.033 0.000 1.054 114 T CA -0.025 62.047 62.100 -0.046 0.000 1.015 114 T CB 1.569 70.391 68.868 -0.076 0.000 1.167 114 T HN 0.735 nan 8.240 nan 0.000 0.526 115 T N -0.496 114.043 114.554 -0.025 0.000 2.652 115 T HA 0.270 4.615 4.350 -0.008 0.000 0.319 115 T C 1.019 175.721 174.700 0.003 0.000 1.029 115 T CA -0.138 61.956 62.100 -0.008 0.000 0.990 115 T CB 0.054 68.923 68.868 0.002 0.000 1.098 115 T HN 0.734 nan 8.240 nan 0.000 0.520 116 E N 0.089 120.299 120.200 0.018 0.000 2.158 116 E HA 0.110 4.455 4.350 -0.008 0.000 0.191 116 E C 2.443 179.083 176.600 0.068 0.000 0.982 116 E CA 0.742 57.162 56.400 0.033 0.000 0.823 116 E CB -0.387 29.331 29.700 0.030 0.000 0.766 116 E HN 0.740 nan 8.360 nan 0.000 0.468 117 A N 1.433 124.296 122.820 0.073 0.000 2.019 117 A HA -0.149 4.166 4.320 -0.008 0.000 0.219 117 A C 1.607 179.314 177.584 0.205 0.000 1.164 117 A CA 1.255 53.366 52.037 0.125 0.000 0.644 117 A CB -0.136 18.923 19.000 0.098 0.000 0.805 117 A HN 0.112 nan 8.150 nan 0.000 0.449 118 N N -0.624 118.128 118.700 0.087 0.000 2.236 118 N HA 0.205 4.940 4.740 -0.008 0.000 0.196 118 N C 1.492 176.874 175.510 -0.214 0.000 1.114 118 N CA 0.786 53.798 53.050 -0.063 0.000 0.859 118 N CB -0.018 38.408 38.487 -0.103 0.000 0.982 118 N HN 0.400 nan 8.380 nan 0.000 0.493 119 A N 1.642 124.438 122.820 -0.040 0.000 2.032 119 A HA -0.151 4.164 4.320 -0.008 0.000 0.221 119 A C 1.912 179.468 177.584 -0.047 0.000 1.165 119 A CA 1.101 53.113 52.037 -0.042 0.000 0.645 119 A CB -1.008 18.008 19.000 0.028 0.000 0.807 119 A HN 0.627 nan 8.150 nan 0.000 0.453 120 W N 1.213 122.508 121.300 -0.008 0.000 2.350 120 W HA -0.152 4.502 4.660 -0.010 0.000 0.289 120 W C 0.808 177.321 176.519 -0.011 0.000 1.215 120 W CA 1.265 58.604 57.345 -0.010 0.000 1.236 120 W CB -0.658 28.796 29.460 -0.010 0.000 1.130 120 W HN 0.508 nan 8.180 nan 0.000 0.541 121 K N 1.432 121.269 120.400 -0.937 0.000 2.681 121 K HA 0.276 4.591 4.320 -0.008 0.000 0.211 121 K C 1.318 177.654 176.600 -0.439 0.000 1.075 121 K CA 0.577 56.352 56.287 -0.852 0.000 1.141 121 K CB 0.098 31.717 32.500 -1.467 0.000 0.896 121 K HN -0.011 nan 8.250 nan 0.000 0.470 122 S N -0.460 115.080 115.700 -0.266 0.000 2.446 122 S HA -0.013 4.452 4.470 -0.008 0.000 0.225 122 S C 0.529 175.067 174.600 -0.105 0.000 1.016 122 S CA 0.108 58.214 58.200 -0.157 0.000 0.943 122 S CB -0.123 63.017 63.200 -0.100 0.000 0.786 122 S HN 0.216 nan 8.310 nan 0.000 0.508 123 T N 2.634 117.133 114.554 -0.092 0.000 2.815 123 T HA 0.577 4.922 4.350 -0.008 0.000 0.289 123 T C -0.614 174.059 174.700 -0.046 0.000 1.000 123 T CA -0.579 61.489 62.100 -0.053 0.000 0.958 123 T CB 1.416 70.258 68.868 -0.042 0.000 0.944 123 T HN 0.201 nan 8.240 nan 0.000 0.442 124 L N 2.917 124.138 121.223 -0.003 0.000 2.379 124 L HA 0.767 5.102 4.340 -0.008 0.000 0.269 124 L C -0.111 176.733 176.870 -0.043 0.000 1.084 124 L CA -0.890 53.965 54.840 0.024 0.000 0.802 124 L CB 1.455 43.606 42.059 0.154 0.000 1.175 124 L HN 0.327 nan 8.230 nan 0.000 0.448 125 V N 1.503 121.253 119.914 -0.273 0.000 2.789 125 V HA 0.963 5.078 4.120 -0.008 0.000 0.311 125 V C -0.168 175.263 176.094 -1.106 0.000 1.073 125 V CA 0.126 62.055 62.300 -0.618 0.000 0.921 125 V CB 1.831 33.446 31.823 -0.347 0.000 1.009 125 V HN 0.874 nan 8.190 nan 0.000 0.426 126 G N 3.822 111.471 108.800 -1.918 0.000 2.706 126 G HA2 0.700 4.655 3.960 -0.008 0.000 0.307 126 G HA3 0.700 4.655 3.960 -0.008 0.000 0.307 126 G C -1.624 172.548 174.900 -1.214 0.000 1.307 126 G CA -0.235 43.899 45.100 -1.611 0.000 0.790 126 G HN 1.474 nan 8.290 nan 0.000 0.503 127 H N -1.321 117.440 119.070 -0.515 0.000 2.947 127 H HA 0.733 5.285 4.556 -0.007 0.000 0.354 127 H C -2.062 173.414 175.328 0.246 0.000 1.085 127 H CA -0.944 55.042 56.048 -0.103 0.000 1.253 127 H CB 2.248 31.961 29.762 -0.081 0.000 1.757 127 H HN 0.269 nan 8.280 nan 0.000 0.523 128 D N 2.346 123.022 120.400 0.460 0.000 2.498 128 D HA 0.360 4.996 4.640 -0.008 0.000 0.247 128 D C -0.464 176.015 176.300 0.299 0.000 1.070 128 D CA -0.526 53.681 54.000 0.345 0.000 0.842 128 D CB 2.138 43.185 40.800 0.412 0.000 1.361 128 D HN 0.739 nan 8.370 nan 0.000 0.484 129 T N -0.771 113.868 114.554 0.141 0.000 2.797 129 T HA 0.701 5.046 4.350 -0.008 0.000 0.279 129 T C -0.350 174.427 174.700 0.129 0.000 0.991 129 T CA -0.732 61.501 62.100 0.222 0.000 0.979 129 T CB 0.462 69.454 68.868 0.208 0.000 0.943 129 T HN 0.095 nan 8.240 nan 0.000 0.444 130 F N 1.824 121.944 119.950 0.284 0.000 2.480 130 F HA 0.669 5.191 4.527 -0.008 0.000 0.329 130 F C 1.123 177.241 175.800 0.531 0.000 1.091 130 F CA -0.716 57.513 58.000 0.382 0.000 0.972 130 F CB 2.422 41.623 39.000 0.335 0.000 1.150 130 F HN 0.888 nan 8.300 nan 0.000 0.467 131 T N -0.759 114.242 114.554 0.746 0.000 2.888 131 T HA 0.610 4.956 4.350 -0.008 0.000 0.288 131 T C -0.658 174.302 174.700 0.434 0.000 1.063 131 T CA -1.113 61.362 62.100 0.624 0.000 1.010 131 T CB 2.055 71.126 68.868 0.339 0.000 1.214 131 T HN 0.510 nan 8.240 nan 0.000 0.533 132 K N 0.000 120.405 120.400 0.009 0.000 2.780 132 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 132 K CA 0.000 56.172 56.287 -0.191 0.000 0.838 132 K CB 0.000 32.141 32.500 -0.599 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543