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 3mg5_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTLTKVKP 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 -0.009 0.000 0.244 16 G C 0.000 174.819 174.900 -0.135 0.000 0.946 16 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 17 I N 2.100 122.431 120.570 -0.400 0.000 2.286 17 I HA -0.000 4.165 4.170 -0.009 0.000 0.245 17 I C 1.259 177.385 176.117 0.015 0.000 1.104 17 I CA 0.975 62.136 61.300 -0.232 0.000 1.397 17 I CB -0.305 37.364 38.000 -0.553 0.000 1.072 17 I HN -0.020 nan 8.210 nan 0.000 0.417 18 T N 2.003 116.472 114.554 -0.142 0.000 2.866 18 T HA 0.362 4.707 4.350 -0.009 0.000 0.293 18 T C 0.261 174.904 174.700 -0.096 0.000 1.005 18 T CA 0.801 62.820 62.100 -0.135 0.000 1.162 18 T CB 0.258 69.039 68.868 -0.145 0.000 0.968 18 T HN 0.673 nan 8.240 nan 0.000 0.530 19 G N 2.436 111.151 108.800 -0.141 0.000 2.343 19 G HA2 0.354 4.309 3.960 -0.009 0.000 0.289 19 G HA3 0.354 4.309 3.960 -0.009 0.000 0.289 19 G C -1.081 173.637 174.900 -0.302 0.000 1.295 19 G CA -0.944 44.003 45.100 -0.255 0.000 0.869 19 G HN 0.597 nan 8.290 nan 0.000 0.522 20 T N 0.895 115.206 114.554 -0.405 0.000 2.758 20 T HA 0.597 4.941 4.350 -0.009 0.000 0.285 20 T C -1.110 173.247 174.700 -0.572 0.000 0.981 20 T CA 0.156 62.007 62.100 -0.414 0.000 0.965 20 T CB 0.657 69.323 68.868 -0.336 0.000 0.927 20 T HN 0.423 nan 8.240 nan 0.000 0.448 21 W N 2.102 123.111 121.300 -0.486 0.000 2.719 21 W HA 0.665 5.320 4.660 -0.008 0.000 0.352 21 W C -1.050 175.148 176.519 -0.535 0.000 1.085 21 W CA -0.923 56.246 57.345 -0.292 0.000 1.187 21 W CB 1.150 30.624 29.460 0.024 0.000 1.417 21 W HN 0.549 nan 8.180 nan 0.000 0.557 22 Y N 2.042 122.517 120.300 0.291 0.000 2.442 22 Y HA 0.288 4.832 4.550 -0.009 0.000 0.344 22 Y C 0.434 176.457 175.900 0.205 0.000 0.976 22 Y CA -1.320 56.883 58.100 0.171 0.000 1.040 22 Y CB 1.271 39.787 38.460 0.094 0.000 1.228 22 Y HN 0.423 nan 8.280 nan 0.000 0.451 23 N N 0.982 119.864 118.700 0.303 0.000 2.538 23 N HA 0.063 4.797 4.740 -0.009 0.000 0.292 23 N C 0.848 176.496 175.510 0.230 0.000 1.262 23 N CA -0.637 52.576 53.050 0.271 0.000 0.976 23 N CB 0.466 39.120 38.487 0.279 0.000 1.161 23 N HN 0.662 nan 8.380 nan 0.000 0.598 24 Q N -0.289 119.635 119.800 0.208 0.000 2.364 24 Q HA -0.018 4.317 4.340 -0.009 0.000 0.207 24 Q C 1.024 177.105 176.000 0.135 0.000 0.970 24 Q CA 1.317 57.217 55.803 0.162 0.000 0.888 24 Q CB -0.562 28.269 28.738 0.154 0.000 0.951 24 Q HN 0.751 nan 8.270 nan 0.000 0.469 25 L N -0.470 120.843 121.223 0.150 0.000 2.567 25 L HA 0.301 4.635 4.340 -0.009 0.000 0.225 25 L C 1.211 178.148 176.870 0.111 0.000 1.119 25 L CA 0.388 55.300 54.840 0.121 0.000 0.871 25 L CB -0.055 42.081 42.059 0.128 0.000 1.036 25 L HN 0.407 nan 8.230 nan 0.000 0.459 26 G N -0.204 108.677 108.800 0.135 0.000 2.141 26 G HA2 -0.257 3.697 3.960 -0.009 0.000 0.242 26 G HA3 -0.257 3.697 3.960 -0.009 0.000 0.242 26 G C 0.284 175.279 174.900 0.158 0.000 0.982 26 G CA 0.234 45.416 45.100 0.136 0.000 0.662 26 G HN 0.297 nan 8.290 nan 0.000 0.527 27 S N 0.249 116.037 115.700 0.145 0.000 2.593 27 S HA 0.582 5.047 4.470 -0.009 0.000 0.269 27 S C 0.465 175.051 174.600 -0.025 0.000 1.334 27 S CA 0.582 58.817 58.200 0.059 0.000 1.015 27 S CB 1.278 64.532 63.200 0.090 0.000 0.912 27 S HN 0.471 nan 8.310 nan 0.000 0.541 28 T N 2.855 117.282 114.554 -0.212 0.000 2.786 28 T HA 0.438 4.783 4.350 -0.009 0.000 0.283 28 T C -1.113 173.329 174.700 -0.431 0.000 0.992 28 T CA -0.310 61.623 62.100 -0.278 0.000 0.954 28 T CB 0.362 69.141 68.868 -0.147 0.000 0.934 28 T HN 0.429 nan 8.240 nan 0.000 0.440 29 F N 5.074 124.714 119.950 -0.518 0.000 2.382 29 F HA 0.614 5.137 4.527 -0.007 0.000 0.361 29 F C -1.107 174.528 175.800 -0.275 0.000 1.109 29 F CA -1.867 55.875 58.000 -0.431 0.000 1.031 29 F CB 0.271 39.044 39.000 -0.378 0.000 1.234 29 F HN 0.446 nan 8.300 nan 0.000 0.445 30 I N 7.506 127.826 120.570 -0.416 0.000 2.328 30 I HA 0.460 4.625 4.170 -0.009 0.000 0.287 30 I C -0.878 174.904 176.117 -0.558 0.000 1.012 30 I CA -0.930 60.118 61.300 -0.420 0.000 1.195 30 I CB 1.463 39.314 38.000 -0.247 0.000 1.350 30 I HN 0.366 nan 8.210 nan 0.000 0.464 31 V N 5.375 124.906 119.914 -0.638 0.000 2.925 31 V HA 0.579 4.694 4.120 -0.009 0.000 0.311 31 V C -0.532 175.335 176.094 -0.377 0.000 1.104 31 V CA -0.031 61.876 62.300 -0.655 0.000 0.954 31 V CB 2.782 33.891 31.823 -1.191 0.000 1.022 31 V HN 0.739 nan 8.190 nan 0.000 0.427 32 T N 5.247 119.632 114.554 -0.282 0.000 2.812 32 T HA 0.692 5.037 4.350 -0.009 0.000 0.282 32 T C -0.321 174.268 174.700 -0.185 0.000 0.990 32 T CA 0.007 61.988 62.100 -0.198 0.000 0.960 32 T CB 1.426 70.215 68.868 -0.132 0.000 0.948 32 T HN 1.072 nan 8.240 nan 0.000 0.438 33 A N 2.887 125.575 122.820 -0.220 0.000 2.260 33 A HA 0.715 5.029 4.320 -0.009 0.000 0.312 33 A C 0.828 178.401 177.584 -0.018 0.000 1.321 33 A CA -0.596 51.285 52.037 -0.260 0.000 0.928 33 A CB 0.018 18.612 19.000 -0.676 0.000 1.158 33 A HN 0.932 nan 8.150 nan 0.000 0.542 34 G N 0.525 109.408 108.800 0.139 0.000 2.572 34 G HA2 0.466 4.420 3.960 -0.009 0.000 0.261 34 G HA3 0.466 4.420 3.960 -0.009 0.000 0.261 34 G C 1.043 176.054 174.900 0.185 0.000 1.197 34 G CA 0.085 45.259 45.100 0.124 0.000 0.870 34 G HN 1.252 nan 8.290 nan 0.000 0.548 35 A N -0.210 122.667 122.820 0.095 0.000 2.067 35 A HA 0.021 4.336 4.320 -0.009 0.000 0.219 35 A C 1.600 179.202 177.584 0.030 0.000 1.158 35 A CA 1.900 53.984 52.037 0.078 0.000 0.661 35 A CB -0.021 19.002 19.000 0.038 0.000 0.801 35 A HN 0.549 nan 8.150 nan 0.000 0.452 36 D N -2.674 117.729 120.400 0.004 0.000 2.538 36 D HA 0.372 5.006 4.640 -0.009 0.000 0.231 36 D C 0.893 177.117 176.300 -0.127 0.000 1.229 36 D CA 0.794 54.759 54.000 -0.059 0.000 0.828 36 D CB -0.036 40.746 40.800 -0.029 0.000 1.035 36 D HN 0.403 nan 8.370 nan 0.000 0.495 37 G N -0.454 108.219 108.800 -0.212 0.000 2.192 37 G HA2 -0.066 3.889 3.960 -0.009 0.000 0.193 37 G HA3 -0.066 3.889 3.960 -0.009 0.000 0.193 37 G C 0.501 175.399 174.900 -0.004 0.000 0.999 37 G CA -0.115 44.736 45.100 -0.415 0.000 0.659 37 G HN 0.609 nan 8.290 nan 0.000 0.503 38 A N 0.547 123.454 122.820 0.146 0.000 2.363 38 A HA 0.761 5.076 4.320 -0.009 0.000 0.270 38 A C 0.215 177.936 177.584 0.227 0.000 1.121 38 A CA 0.073 52.208 52.037 0.162 0.000 0.800 38 A CB 0.430 19.484 19.000 0.090 0.000 1.052 38 A HN 0.795 nan 8.150 nan 0.000 0.493 39 L N 2.463 123.788 121.223 0.170 0.000 2.322 39 L HA 0.640 4.975 4.340 -0.009 0.000 0.281 39 L C 0.241 177.129 176.870 0.030 0.000 1.014 39 L CA -0.422 54.461 54.840 0.071 0.000 0.815 39 L CB 2.146 44.267 42.059 0.103 0.000 1.247 39 L HN 0.914 nan 8.230 nan 0.000 0.421 40 T N -0.635 113.892 114.554 -0.044 0.000 2.903 40 T HA 0.936 5.281 4.350 -0.009 0.000 0.299 40 T C -0.194 174.437 174.700 -0.115 0.000 1.093 40 T CA -0.198 61.876 62.100 -0.044 0.000 1.002 40 T CB 2.620 71.472 68.868 -0.027 0.000 1.127 40 T HN 0.942 nan 8.240 nan 0.000 0.488 41 G N 0.929 109.677 108.800 -0.087 0.000 2.441 41 G HA2 0.505 4.460 3.960 -0.009 0.000 0.222 41 G HA3 0.505 4.460 3.960 -0.009 0.000 0.222 41 G C -0.762 174.108 174.900 -0.051 0.000 1.254 41 G CA -0.001 45.027 45.100 -0.121 0.000 0.959 41 G HN 1.737 nan 8.290 nan 0.000 0.474 42 T N -2.618 111.904 114.554 -0.054 0.000 2.903 42 T HA 0.708 5.052 4.350 -0.009 0.000 0.299 42 T C -1.568 173.205 174.700 0.123 0.000 1.093 42 T CA -0.588 61.540 62.100 0.046 0.000 1.002 42 T CB 2.507 71.389 68.868 0.022 0.000 1.127 42 T HN 1.176 nan 8.240 nan 0.000 0.488 43 Y N 0.436 120.800 120.300 0.106 0.000 2.425 43 Y HA 0.609 5.154 4.550 -0.009 0.000 0.344 43 Y C -0.455 175.624 175.900 0.298 0.000 0.969 43 Y CA -0.724 57.477 58.100 0.170 0.000 1.052 43 Y CB 2.005 40.542 38.460 0.128 0.000 1.215 43 Y HN 0.970 nan 8.280 nan 0.000 0.451 44 E N 3.744 124.004 120.200 0.100 0.000 2.216 44 E HA 0.341 4.685 4.350 -0.009 0.000 0.260 44 E C -1.530 175.210 176.600 0.234 0.000 0.880 44 E CA -0.558 56.010 56.400 0.280 0.000 0.765 44 E CB 1.409 31.188 29.700 0.131 0.000 1.174 44 E HN 0.526 nan 8.360 nan 0.000 0.417 45 S N 2.908 118.899 115.700 0.485 0.000 2.537 45 S HA 0.432 4.897 4.470 -0.009 0.000 0.275 45 S C 0.837 175.538 174.600 0.169 0.000 1.272 45 S CA 0.170 58.583 58.200 0.355 0.000 1.050 45 S CB 1.270 64.596 63.200 0.209 0.000 0.961 45 S HN 0.649 nan 8.310 nan 0.000 0.496 46 A N 4.055 126.949 122.820 0.122 0.000 2.167 46 A HA 0.328 4.642 4.320 -0.009 0.000 0.214 46 A C 0.820 178.424 177.584 0.034 0.000 1.151 46 A CA 0.942 53.024 52.037 0.075 0.000 0.735 46 A CB -0.534 18.512 19.000 0.077 0.000 0.802 46 A HN 1.257 nan 8.150 nan 0.000 0.467 47 V N -5.974 113.940 119.914 -0.000 0.000 3.160 47 V HA 0.886 5.001 4.120 -0.009 0.000 0.310 47 V C 0.359 176.364 176.094 -0.148 0.000 1.181 47 V CA -0.389 61.878 62.300 -0.054 0.000 1.047 47 V CB 0.790 32.586 31.823 -0.045 0.000 1.068 47 V HN 1.891 nan 8.190 nan 0.000 0.441 48 G N 1.753 110.460 108.800 -0.156 0.000 2.693 48 G HA2 -0.224 3.731 3.960 -0.009 0.000 0.226 48 G HA3 -0.224 3.731 3.960 -0.009 0.000 0.226 48 G C -0.224 174.548 174.900 -0.213 0.000 1.354 48 G CA 0.298 45.258 45.100 -0.233 0.000 0.873 48 G HN 1.775 nan 8.290 nan 0.000 0.562 49 N N 1.515 120.053 118.700 -0.271 0.000 3.178 49 N HA 0.573 5.307 4.740 -0.009 0.000 0.300 49 N C 0.076 175.489 175.510 -0.162 0.000 1.242 49 N CA 1.042 53.985 53.050 -0.178 0.000 1.192 49 N CB -0.610 37.782 38.487 -0.158 0.000 1.463 49 N HN 1.500 nan 8.380 nan 0.000 0.539 50 A N 1.543 124.318 122.820 -0.074 0.000 2.566 50 A HA 0.618 4.933 4.320 -0.009 0.000 0.297 50 A C -1.255 176.459 177.584 0.216 0.000 1.059 50 A CA -0.854 51.241 52.037 0.097 0.000 0.691 50 A CB 1.156 20.053 19.000 -0.172 0.000 1.282 50 A HN 0.500 nan 8.150 nan 0.000 0.401 51 E N 1.298 121.736 120.200 0.395 0.000 2.343 51 E HA 0.683 5.028 4.350 -0.009 0.000 0.278 51 E C -0.046 176.655 176.600 0.169 0.000 0.910 51 E CA -0.145 56.374 56.400 0.199 0.000 0.757 51 E CB 1.630 31.350 29.700 0.033 0.000 1.218 51 E HN 1.742 nan 8.360 nan 0.000 0.435 52 S N 0.818 116.561 115.700 0.071 0.000 3.245 52 S HA -0.236 4.229 4.470 -0.009 0.000 0.631 52 S C -0.336 174.333 174.600 0.115 0.000 2.821 52 S CA 0.839 59.056 58.200 0.028 0.000 3.266 52 S CB -0.351 62.793 63.200 -0.093 0.000 0.314 52 S HN 0.712 nan 8.310 nan 0.000 1.621 53 R N -0.034 120.483 120.500 0.028 0.000 2.457 53 R HA 0.607 4.942 4.340 -0.009 0.000 0.284 53 R C -1.103 175.106 176.300 -0.151 0.000 1.024 53 R CA -0.186 55.952 56.100 0.063 0.000 1.025 53 R CB 0.708 31.038 30.300 0.050 0.000 1.063 53 R HN 0.496 nan 8.270 nan 0.000 0.493 54 Y N -0.182 120.211 120.300 0.156 0.000 2.499 54 Y HA 0.264 4.810 4.550 -0.008 0.000 0.347 54 Y C 0.057 175.979 175.900 0.037 0.000 0.987 54 Y CA -1.121 57.029 58.100 0.082 0.000 1.044 54 Y CB 1.689 40.152 38.460 0.005 0.000 1.245 54 Y HN 0.182 nan 8.280 nan 0.000 0.461 55 V N 4.550 124.547 119.914 0.139 0.000 2.655 55 V HA 0.128 4.243 4.120 -0.009 0.000 0.300 55 V C -0.157 175.986 176.094 0.082 0.000 1.044 55 V CA -0.058 62.290 62.300 0.080 0.000 1.095 55 V CB 0.206 32.057 31.823 0.046 0.000 0.952 55 V HN 0.562 nan 8.190 nan 0.000 0.485 56 L N 3.338 124.613 121.223 0.086 0.000 2.333 56 L HA 1.072 5.407 4.340 -0.009 0.000 0.263 56 L C -0.201 176.731 176.870 0.104 0.000 1.014 56 L CA -0.268 54.646 54.840 0.123 0.000 0.820 56 L CB 2.394 44.569 42.059 0.193 0.000 1.352 56 L HN 0.702 nan 8.230 nan 0.000 0.421 57 T N -1.409 113.233 114.554 0.147 0.000 2.900 57 T HA 0.981 5.326 4.350 -0.009 0.000 0.303 57 T C -0.257 174.572 174.700 0.214 0.000 1.142 57 T CA -0.100 62.080 62.100 0.134 0.000 1.007 57 T CB 1.544 70.465 68.868 0.089 0.000 1.156 57 T HN 1.419 nan 8.240 nan 0.000 0.490 58 G N 0.884 109.806 108.800 0.203 0.000 2.494 58 G HA2 0.667 4.622 3.960 -0.009 0.000 0.308 58 G HA3 0.667 4.622 3.960 -0.009 0.000 0.308 58 G C -1.958 173.069 174.900 0.212 0.000 1.263 58 G CA -1.007 44.245 45.100 0.253 0.000 0.840 58 G HN 0.743 nan 8.290 nan 0.000 0.479 59 R N -1.119 119.524 120.500 0.239 0.000 2.740 59 R HA 0.608 4.943 4.340 -0.009 0.000 0.273 59 R C -1.614 174.862 176.300 0.292 0.000 0.998 59 R CA -0.682 55.542 56.100 0.206 0.000 0.900 59 R CB 1.637 32.002 30.300 0.108 0.000 1.223 59 R HN 0.925 nan 8.270 nan 0.000 0.466 60 Y N -2.277 118.065 120.300 0.071 0.000 2.597 60 Y HA 0.430 4.974 4.550 -0.009 0.000 0.340 60 Y C -0.775 175.152 175.900 0.045 0.000 1.097 60 Y CA -1.359 56.781 58.100 0.066 0.000 1.037 60 Y CB 1.360 39.849 38.460 0.048 0.000 1.305 60 Y HN 0.394 nan 8.280 nan 0.000 0.463 61 D N 1.620 122.006 120.400 -0.023 0.000 2.344 61 D HA 0.101 4.736 4.640 -0.009 0.000 0.253 61 D C 0.691 176.861 176.300 -0.218 0.000 1.255 61 D CA 0.412 54.345 54.000 -0.112 0.000 0.894 61 D CB 1.018 41.836 40.800 0.030 0.000 1.067 61 D HN 0.678 nan 8.370 nan 0.000 0.492 62 S N 2.292 117.730 115.700 -0.437 0.000 2.603 62 S HA 0.218 4.683 4.470 -0.009 0.000 0.220 62 S C 0.823 175.384 174.600 -0.065 0.000 0.967 62 S CA -0.125 57.880 58.200 -0.325 0.000 0.920 62 S CB 0.287 63.243 63.200 -0.408 0.000 0.773 62 S HN 0.458 nan 8.310 nan 0.000 0.529 63 A N 2.514 125.310 122.820 -0.039 0.000 3.370 63 A HA 0.565 4.880 4.320 -0.009 0.000 0.295 63 A C -2.544 175.057 177.584 0.028 0.000 1.030 63 A CA -1.271 50.769 52.037 0.005 0.000 0.883 63 A CB 0.368 19.364 19.000 -0.008 0.000 1.191 63 A HN 0.370 nan 8.150 nan 0.000 0.507 64 P HA 0.396 nan 4.420 nan 0.000 0.273 64 P C 0.424 177.761 177.300 0.062 0.000 1.250 64 P CA 0.019 63.164 63.100 0.074 0.000 0.793 64 P CB 0.770 32.541 31.700 0.119 0.000 1.011 65 A N 0.906 123.761 122.820 0.059 0.000 2.448 65 A HA 0.314 4.629 4.320 -0.009 0.000 0.239 65 A C 1.134 178.751 177.584 0.056 0.000 1.080 65 A CA 0.466 52.532 52.037 0.049 0.000 0.779 65 A CB -0.619 18.408 19.000 0.044 0.000 1.026 65 A HN 0.655 nan 8.150 nan 0.000 0.499 66 T N -2.129 112.452 114.554 0.046 0.000 3.215 66 T HA 0.212 4.556 4.350 -0.009 0.000 0.271 66 T C -0.036 174.689 174.700 0.040 0.000 1.012 66 T CA 0.422 62.550 62.100 0.047 0.000 0.899 66 T CB -0.217 68.674 68.868 0.040 0.000 1.089 66 T HN 0.667 nan 8.240 nan 0.000 0.552 67 D N 0.365 120.788 120.400 0.039 0.000 2.388 67 D HA 0.325 4.960 4.640 -0.009 0.000 0.221 67 D C 1.590 177.909 176.300 0.032 0.000 1.133 67 D CA 0.115 54.135 54.000 0.032 0.000 0.831 67 D CB -0.342 40.474 40.800 0.028 0.000 0.962 67 D HN 0.489 nan 8.370 nan 0.000 0.502 68 G N -0.452 108.372 108.800 0.039 0.000 2.213 68 G HA2 -0.252 3.703 3.960 -0.009 0.000 0.226 68 G HA3 -0.252 3.703 3.960 -0.009 0.000 0.226 68 G C 0.411 175.336 174.900 0.040 0.000 0.992 68 G CA 0.060 45.182 45.100 0.036 0.000 0.632 68 G HN 0.385 nan 8.290 nan 0.000 0.511 69 S N 0.871 116.598 115.700 0.046 0.000 2.585 69 S HA 0.542 5.006 4.470 -0.009 0.000 0.273 69 S C 1.177 175.819 174.600 0.071 0.000 1.339 69 S CA 0.187 58.417 58.200 0.051 0.000 1.028 69 S CB 1.221 64.452 63.200 0.051 0.000 0.906 69 S HN 1.248 nan 8.310 nan 0.000 0.528 70 G N 0.959 109.802 108.800 0.072 0.000 2.651 70 G HA2 0.372 4.327 3.960 -0.009 0.000 0.260 70 G HA3 0.372 4.327 3.960 -0.009 0.000 0.260 70 G C -0.575 174.413 174.900 0.147 0.000 1.216 70 G CA -0.453 44.710 45.100 0.104 0.000 0.913 70 G HN 0.584 nan 8.290 nan 0.000 0.535 71 T N 0.877 115.565 114.554 0.223 0.000 2.753 71 T HA 0.543 4.888 4.350 -0.009 0.000 0.297 71 T C 0.603 175.432 174.700 0.215 0.000 0.981 71 T CA -0.002 62.239 62.100 0.235 0.000 0.956 71 T CB 1.068 70.120 68.868 0.307 0.000 0.936 71 T HN 0.814 nan 8.240 nan 0.000 0.463 72 A N 4.454 127.373 122.820 0.166 0.000 2.462 72 A HA 0.728 5.043 4.320 -0.009 0.000 0.243 72 A C 0.094 177.794 177.584 0.195 0.000 1.076 72 A CA -0.413 51.714 52.037 0.150 0.000 0.773 72 A CB -0.125 18.937 19.000 0.104 0.000 1.010 72 A HN 0.978 nan 8.150 nan 0.000 0.493 73 L N -0.557 120.787 121.223 0.202 0.000 2.671 73 L HA 0.992 5.326 4.340 -0.009 0.000 0.259 73 L C -0.362 176.656 176.870 0.247 0.000 1.021 73 L CA -0.552 54.446 54.840 0.263 0.000 0.871 73 L CB 1.755 44.003 42.059 0.316 0.000 1.472 73 L HN 1.092 nan 8.230 nan 0.000 0.410 74 G N -0.067 108.913 108.800 0.301 0.000 2.698 74 G HA2 0.681 4.635 3.960 -0.009 0.000 0.293 74 G HA3 0.681 4.635 3.960 -0.009 0.000 0.293 74 G C -2.408 172.741 174.900 0.416 0.000 1.437 74 G CA -0.298 44.948 45.100 0.243 0.000 0.852 74 G HN 1.265 nan 8.290 nan 0.000 0.499 75 W N -0.539 120.841 121.300 0.133 0.000 3.025 75 W HA 0.809 5.465 4.660 -0.007 0.000 0.343 75 W C -1.080 175.548 176.519 0.182 0.000 1.246 75 W CA -1.239 56.180 57.345 0.123 0.000 1.178 75 W CB 1.123 30.637 29.460 0.089 0.000 1.463 75 W HN 0.605 nan 8.180 nan 0.000 0.578 76 T N 1.687 116.423 114.554 0.303 0.000 2.876 76 T HA 0.608 4.953 4.350 -0.009 0.000 0.289 76 T C -1.443 173.344 174.700 0.145 0.000 1.014 76 T CA -0.632 61.550 62.100 0.136 0.000 0.986 76 T CB 1.862 70.760 68.868 0.050 0.000 1.021 76 T HN 0.435 nan 8.240 nan 0.000 0.458 77 V N 2.120 122.012 119.914 -0.036 0.000 2.487 77 V HA 0.739 4.854 4.120 -0.009 0.000 0.298 77 V C 0.013 175.765 176.094 -0.570 0.000 1.028 77 V CA -0.989 61.089 62.300 -0.369 0.000 0.860 77 V CB 1.546 32.878 31.823 -0.819 0.000 0.991 77 V HN 1.108 nan 8.190 nan 0.000 0.427 78 A N 4.005 126.606 122.820 -0.365 0.000 2.289 78 A HA 0.527 4.841 4.320 -0.009 0.000 0.298 78 A C -0.453 176.962 177.584 -0.282 0.000 1.208 78 A CA -0.415 51.465 52.037 -0.263 0.000 0.845 78 A CB 0.137 19.100 19.000 -0.062 0.000 1.125 78 A HN 0.948 nan 8.150 nan 0.000 0.517 79 W N 2.593 123.842 121.300 -0.084 0.000 1.992 79 W HA 0.292 4.946 4.660 -0.010 0.000 0.449 79 W C 0.813 177.381 176.519 0.083 0.000 0.617 79 W CA 0.037 57.241 57.345 -0.235 0.000 2.341 79 W CB 0.081 29.338 29.460 -0.339 0.000 1.156 79 W HN 0.606 nan 8.180 nan 0.000 0.538 80 K N 2.771 123.403 120.400 0.386 0.000 2.376 80 K HA 0.259 4.574 4.320 -0.009 0.000 0.257 80 K C -0.313 176.476 176.600 0.315 0.000 0.939 80 K CA -0.504 55.973 56.287 0.317 0.000 0.809 80 K CB 0.744 33.331 32.500 0.146 0.000 1.121 80 K HN 0.142 nan 8.250 nan 0.000 0.425 81 N N 1.811 120.613 118.700 0.169 0.000 3.387 81 N HA 0.193 4.928 4.740 -0.009 0.000 0.322 81 N C -0.159 175.280 175.510 -0.119 0.000 1.588 81 N CA -0.718 52.285 53.050 -0.079 0.000 0.778 81 N CB 0.037 38.276 38.487 -0.413 0.000 1.883 81 N HN 0.363 nan 8.380 nan 0.000 0.628 82 N N -1.192 117.332 118.700 -0.293 0.000 2.520 82 N HA 0.003 4.738 4.740 -0.009 0.000 0.185 82 N C 0.222 175.476 175.510 -0.425 0.000 1.068 82 N CA 0.870 53.684 53.050 -0.393 0.000 0.911 82 N CB -0.270 37.902 38.487 -0.526 0.000 0.961 82 N HN 0.477 nan 8.380 nan 0.000 0.446 83 Y N -0.038 120.241 120.300 -0.034 0.000 2.500 83 Y HA 0.236 4.781 4.550 -0.009 0.000 0.284 83 Y C 0.976 176.891 175.900 0.024 0.000 1.118 83 Y CA -0.152 57.943 58.100 -0.008 0.000 1.241 83 Y CB 0.450 38.900 38.460 -0.016 0.000 1.171 83 Y HN -0.032 nan 8.280 nan 0.000 0.540 84 R N -0.686 119.931 120.500 0.196 0.000 2.728 84 R HA 0.466 4.800 4.340 -0.009 0.000 0.274 84 R C -1.980 174.409 176.300 0.147 0.000 1.030 84 R CA -0.958 55.233 56.100 0.153 0.000 0.876 84 R CB 1.013 31.408 30.300 0.159 0.000 1.259 84 R HN -0.132 nan 8.270 nan 0.000 0.468 85 N N -0.047 118.670 118.700 0.028 0.000 2.519 85 N HA 0.372 5.107 4.740 -0.009 0.000 0.286 85 N C -0.677 174.664 175.510 -0.283 0.000 1.079 85 N CA -0.190 52.803 53.050 -0.095 0.000 0.878 85 N CB 2.218 40.580 38.487 -0.207 0.000 1.375 85 N HN 0.755 nan 8.380 nan 0.000 0.514 86 A N 2.185 124.937 122.820 -0.112 0.000 2.208 86 A HA 0.088 4.403 4.320 -0.009 0.000 0.209 86 A C 0.051 177.601 177.584 -0.056 0.000 1.161 86 A CA 0.293 52.271 52.037 -0.097 0.000 0.782 86 A CB -0.564 18.402 19.000 -0.056 0.000 0.816 86 A HN 0.816 nan 8.150 nan 0.000 0.477 87 H N 0.272 119.395 119.070 0.089 0.000 2.677 87 H HA -0.144 4.407 4.556 -0.009 0.000 0.321 87 H C 0.133 175.494 175.328 0.055 0.000 1.171 87 H CA 0.891 56.976 56.048 0.062 0.000 1.139 87 H CB -2.174 27.608 29.762 0.034 0.000 1.515 87 H HN 0.832 nan 8.280 nan 0.000 0.423 88 S N -1.634 114.171 115.700 0.174 0.000 2.625 88 S HA 0.924 5.389 4.470 -0.009 0.000 0.271 88 S C -0.767 173.978 174.600 0.242 0.000 1.161 88 S CA -0.436 57.863 58.200 0.165 0.000 0.820 88 S CB 3.184 66.444 63.200 0.100 0.000 1.137 88 S HN 0.998 nan 8.310 nan 0.000 0.470 89 A N 0.739 123.667 122.820 0.181 0.000 2.520 89 A HA 0.825 5.140 4.320 -0.009 0.000 0.298 89 A C -0.636 176.958 177.584 0.017 0.000 1.051 89 A CA -0.717 51.349 52.037 0.049 0.000 0.690 89 A CB 1.644 20.625 19.000 -0.033 0.000 1.281 89 A HN 0.875 nan 8.150 nan 0.000 0.402 90 T N 1.934 116.423 114.554 -0.108 0.000 2.856 90 T HA 0.726 5.071 4.350 -0.009 0.000 0.283 90 T C 0.000 174.430 174.700 -0.450 0.000 1.008 90 T CA -0.102 61.780 62.100 -0.364 0.000 0.997 90 T CB 1.471 69.900 68.868 -0.732 0.000 0.992 90 T HN 1.066 nan 8.240 nan 0.000 0.454 91 T N 0.024 114.312 114.554 -0.444 0.000 2.829 91 T HA 0.627 4.972 4.350 -0.009 0.000 0.280 91 T C -1.066 173.348 174.700 -0.477 0.000 0.999 91 T CA -0.875 61.027 62.100 -0.331 0.000 0.983 91 T CB 1.190 69.962 68.868 -0.159 0.000 0.968 91 T HN 0.568 nan 8.240 nan 0.000 0.446 92 W N 1.708 122.613 121.300 -0.658 0.000 2.529 92 W HA 0.579 5.234 4.660 -0.008 0.000 0.321 92 W C -0.010 176.176 176.519 -0.554 0.000 1.047 92 W CA -0.876 56.034 57.345 -0.724 0.000 1.216 92 W CB 2.252 30.773 29.460 -1.567 0.000 1.357 92 W HN 0.706 nan 8.180 nan 0.000 0.489 93 S N 1.902 117.548 115.700 -0.090 0.000 2.519 93 S HA 0.878 5.343 4.470 -0.009 0.000 0.309 93 S C -0.124 174.486 174.600 0.017 0.000 1.100 93 S CA -0.066 58.117 58.200 -0.029 0.000 1.059 93 S CB 1.349 64.534 63.200 -0.025 0.000 1.008 93 S HN 0.744 nan 8.310 nan 0.000 0.478 94 G N 2.630 111.468 108.800 0.064 0.000 2.500 94 G HA2 0.552 4.506 3.960 -0.009 0.000 0.299 94 G HA3 0.552 4.506 3.960 -0.009 0.000 0.299 94 G C -2.123 172.848 174.900 0.119 0.000 1.242 94 G CA -0.693 44.460 45.100 0.089 0.000 0.859 94 G HN 0.860 nan 8.290 nan 0.000 0.481 95 Q N -1.192 118.681 119.800 0.122 0.000 2.345 95 Q HA 0.592 4.926 4.340 -0.009 0.000 0.275 95 Q C -1.887 174.206 176.000 0.155 0.000 1.063 95 Q CA -1.046 54.843 55.803 0.143 0.000 0.819 95 Q CB 2.621 31.425 28.738 0.111 0.000 1.356 95 Q HN 0.700 nan 8.270 nan 0.000 0.418 96 Y N 2.054 122.386 120.300 0.053 0.000 2.335 96 Y HA 0.456 5.001 4.550 -0.009 0.000 0.331 96 Y C -1.229 174.716 175.900 0.075 0.000 1.094 96 Y CA -0.295 57.827 58.100 0.037 0.000 1.253 96 Y CB 1.107 39.586 38.460 0.031 0.000 1.203 96 Y HN 0.498 nan 8.280 nan 0.000 0.508 97 V N 7.413 127.067 119.914 -0.433 0.000 2.350 97 V HA 0.462 4.577 4.120 -0.009 0.000 0.285 97 V C 0.657 176.386 176.094 -0.609 0.000 1.014 97 V CA -0.557 61.542 62.300 -0.335 0.000 0.831 97 V CB 0.867 32.613 31.823 -0.129 0.000 1.000 97 V HN 1.059 nan 8.190 nan 0.000 0.433 98 G N 2.686 111.210 108.800 -0.460 0.000 2.606 98 G HA2 0.664 4.619 3.960 -0.009 0.000 0.252 98 G HA3 0.664 4.619 3.960 -0.009 0.000 0.252 98 G C 0.234 175.074 174.900 -0.100 0.000 1.206 98 G CA 0.464 45.408 45.100 -0.259 0.000 0.861 98 G HN 1.342 nan 8.290 nan 0.000 0.561 99 G N -1.485 107.299 108.800 -0.027 0.000 2.345 99 G HA2 0.545 4.500 3.960 -0.009 0.000 0.285 99 G HA3 0.545 4.500 3.960 -0.009 0.000 0.285 99 G C 0.775 175.684 174.900 0.016 0.000 1.297 99 G CA 0.354 45.454 45.100 0.001 0.000 0.875 99 G HN 1.381 nan 8.290 nan 0.000 0.506 100 A N -1.106 121.723 122.820 0.015 0.000 1.940 100 A HA 0.440 4.755 4.320 -0.009 0.000 0.219 100 A C 1.458 179.052 177.584 0.015 0.000 1.176 100 A CA 3.089 55.135 52.037 0.015 0.000 0.631 100 A CB -0.856 18.152 19.000 0.013 0.000 0.814 100 A HN 2.130 nan 8.150 nan 0.000 0.446 101 E N -0.309 119.902 120.200 0.019 0.000 2.149 101 E HA 0.646 4.991 4.350 -0.009 0.000 0.255 101 E C -0.308 176.319 176.600 0.045 0.000 0.888 101 E CA -0.233 56.185 56.400 0.030 0.000 0.742 101 E CB 0.454 30.175 29.700 0.037 0.000 1.164 101 E HN 1.136 nan 8.360 nan 0.000 0.422 102 A N 2.687 125.543 122.820 0.061 0.000 2.462 102 A HA 0.695 5.009 4.320 -0.009 0.000 0.243 102 A C 0.514 178.264 177.584 0.276 0.000 1.076 102 A CA 0.004 52.103 52.037 0.103 0.000 0.773 102 A CB 0.357 19.497 19.000 0.234 0.000 1.010 102 A HN 0.720 nan 8.150 nan 0.000 0.493 103 R N 1.361 121.978 120.500 0.195 0.000 2.651 103 R HA 0.632 4.967 4.340 -0.009 0.000 0.278 103 R C -1.834 174.509 176.300 0.072 0.000 1.010 103 R CA -0.613 55.639 56.100 0.253 0.000 0.896 103 R CB 1.320 31.697 30.300 0.128 0.000 1.211 103 R HN 0.686 nan 8.270 nan 0.000 0.456 104 I N 3.503 124.084 120.570 0.018 0.000 2.362 104 I HA 0.327 4.491 4.170 -0.009 0.000 0.289 104 I C -0.693 175.464 176.117 0.066 0.000 0.994 104 I CA -0.970 60.298 61.300 -0.053 0.000 1.158 104 I CB 1.811 39.646 38.000 -0.275 0.000 1.315 104 I HN 0.432 nan 8.210 nan 0.000 0.451 105 N N 4.888 123.638 118.700 0.085 0.000 2.424 105 N HA 0.436 5.171 4.740 -0.009 0.000 0.271 105 N C -0.440 175.144 175.510 0.123 0.000 0.985 105 N CA -0.317 52.799 53.050 0.111 0.000 0.921 105 N CB 2.129 40.665 38.487 0.081 0.000 1.149 105 N HN 0.646 nan 8.380 nan 0.000 0.492 106 T N -0.996 113.659 114.554 0.168 0.000 2.916 106 T HA 0.545 4.890 4.350 -0.009 0.000 0.292 106 T C -0.447 174.344 174.700 0.152 0.000 1.064 106 T CA -0.812 61.389 62.100 0.169 0.000 1.011 106 T CB 2.058 71.076 68.868 0.251 0.000 1.152 106 T HN 0.287 nan 8.240 nan 0.000 0.510 107 Q N 0.818 120.657 119.800 0.066 0.000 2.348 107 Q HA 0.607 4.942 4.340 -0.009 0.000 0.271 107 Q C -1.101 174.856 176.000 -0.072 0.000 1.067 107 Q CA -1.015 54.753 55.803 -0.058 0.000 0.839 107 Q CB 2.405 31.081 28.738 -0.103 0.000 1.354 107 Q HN 0.841 nan 8.270 nan 0.000 0.447 108 W N 1.523 122.686 121.300 -0.229 0.000 3.031 108 W HA 0.732 5.390 4.660 -0.003 0.000 0.337 108 W C -2.122 174.180 176.519 -0.361 0.000 1.187 108 W CA -1.037 56.024 57.345 -0.473 0.000 1.166 108 W CB 0.731 29.611 29.460 -0.967 0.000 1.437 108 W HN 0.435 nan 8.180 nan 0.000 0.551 109 L N 3.659 124.906 121.223 0.041 0.000 2.376 109 L HA 0.377 4.711 4.340 -0.009 0.000 0.275 109 L C -0.959 175.926 176.870 0.025 0.000 0.987 109 L CA -0.929 53.931 54.840 0.033 0.000 0.828 109 L CB 1.850 43.873 42.059 -0.060 0.000 1.249 109 L HN 0.292 nan 8.230 nan 0.000 0.409 110 L N 3.411 124.706 121.223 0.119 0.000 2.295 110 L HA 0.558 4.893 4.340 -0.009 0.000 0.281 110 L C -0.375 176.491 176.870 -0.007 0.000 1.018 110 L CA 0.284 55.119 54.840 -0.009 0.000 0.841 110 L CB 1.476 43.495 42.059 -0.067 0.000 1.218 110 L HN 0.446 nan 8.230 nan 0.000 0.424 111 T N 3.143 117.686 114.554 -0.017 0.000 2.767 111 T HA 0.519 4.864 4.350 -0.009 0.000 0.284 111 T C 0.007 174.704 174.700 -0.005 0.000 0.973 111 T CA -0.356 61.733 62.100 -0.019 0.000 0.996 111 T CB 1.026 69.883 68.868 -0.019 0.000 0.927 111 T HN 0.643 nan 8.240 nan 0.000 0.456 112 S N 1.742 117.428 115.700 -0.023 0.000 2.541 112 S HA 0.583 5.047 4.470 -0.009 0.000 0.283 112 S C 0.872 175.469 174.600 -0.005 0.000 1.196 112 S CA -0.899 57.297 58.200 -0.007 0.000 1.062 112 S CB 1.244 64.423 63.200 -0.034 0.000 1.009 112 S HN 0.912 nan 8.310 nan 0.000 0.502 113 G N 2.283 111.098 108.800 0.025 0.000 2.313 113 G HA2 0.413 4.368 3.960 -0.009 0.000 0.250 113 G HA3 0.413 4.368 3.960 -0.009 0.000 0.250 113 G C 0.167 175.052 174.900 -0.024 0.000 1.281 113 G CA -0.112 44.990 45.100 0.003 0.000 0.917 113 G HN 0.716 nan 8.290 nan 0.000 0.501 114 T N -0.956 113.576 114.554 -0.036 0.000 2.865 114 T HA 0.722 5.066 4.350 -0.009 0.000 0.294 114 T C 0.477 175.157 174.700 -0.034 0.000 1.119 114 T CA -0.170 61.902 62.100 -0.047 0.000 1.007 114 T CB 1.434 70.257 68.868 -0.075 0.000 1.225 114 T HN 0.821 nan 8.240 nan 0.000 0.515 115 T N -0.782 113.755 114.554 -0.028 0.000 2.813 115 T HA 0.286 4.630 4.350 -0.009 0.000 0.297 115 T C 1.104 175.807 174.700 0.004 0.000 1.036 115 T CA -0.287 61.807 62.100 -0.010 0.000 1.044 115 T CB 0.285 69.153 68.868 0.000 0.000 0.993 115 T HN 0.731 nan 8.240 nan 0.000 0.535 116 E N 0.788 120.997 120.200 0.016 0.000 2.110 116 E HA -0.108 4.237 4.350 -0.009 0.000 0.193 116 E C 2.450 179.089 176.600 0.065 0.000 0.988 116 E CA 1.147 57.567 56.400 0.033 0.000 0.804 116 E CB -0.430 29.287 29.700 0.028 0.000 0.745 116 E HN 0.804 nan 8.360 nan 0.000 0.458 117 A N 1.440 124.302 122.820 0.070 0.000 1.972 117 A HA -0.138 4.177 4.320 -0.009 0.000 0.219 117 A C 1.633 179.338 177.584 0.202 0.000 1.169 117 A CA 1.179 53.288 52.037 0.120 0.000 0.635 117 A CB -0.109 18.946 19.000 0.091 0.000 0.810 117 A HN 0.111 nan 8.150 nan 0.000 0.446 118 N N -0.404 118.351 118.700 0.091 0.000 2.270 118 N HA 0.236 4.970 4.740 -0.009 0.000 0.198 118 N C 1.330 176.725 175.510 -0.190 0.000 1.117 118 N CA 0.752 53.776 53.050 -0.043 0.000 0.845 118 N CB 0.166 38.596 38.487 -0.096 0.000 0.980 118 N HN 0.431 nan 8.380 nan 0.000 0.486 119 A N 1.091 123.898 122.820 -0.021 0.000 2.067 119 A HA -0.111 4.203 4.320 -0.009 0.000 0.219 119 A C 1.906 179.469 177.584 -0.035 0.000 1.158 119 A CA 0.642 52.658 52.037 -0.034 0.000 0.661 119 A CB -0.861 18.156 19.000 0.028 0.000 0.801 119 A HN 0.616 nan 8.150 nan 0.000 0.452 120 W N 1.338 122.633 121.300 -0.007 0.000 2.392 120 W HA -0.128 4.526 4.660 -0.011 0.000 0.279 120 W C 0.807 177.320 176.519 -0.010 0.000 1.225 120 W CA 1.260 58.600 57.345 -0.009 0.000 1.233 120 W CB -0.525 28.929 29.460 -0.009 0.000 1.122 120 W HN 0.501 nan 8.180 nan 0.000 0.561 121 K N 1.416 121.240 120.400 -0.958 0.000 2.699 121 K HA 0.259 4.574 4.320 -0.009 0.000 0.210 121 K C 1.303 177.636 176.600 -0.446 0.000 1.076 121 K CA 0.578 56.333 56.287 -0.888 0.000 1.109 121 K CB -0.030 31.560 32.500 -1.517 0.000 0.862 121 K HN -0.028 nan 8.250 nan 0.000 0.470 122 S N -0.273 115.262 115.700 -0.275 0.000 2.461 122 S HA -0.023 4.442 4.470 -0.009 0.000 0.228 122 S C 0.477 175.012 174.600 -0.109 0.000 1.005 122 S CA 0.173 58.276 58.200 -0.163 0.000 0.942 122 S CB -0.183 62.956 63.200 -0.103 0.000 0.776 122 S HN 0.237 nan 8.310 nan 0.000 0.514 123 T N 2.333 116.830 114.554 -0.094 0.000 2.847 123 T HA 0.576 4.920 4.350 -0.009 0.000 0.291 123 T C -0.684 173.993 174.700 -0.038 0.000 0.998 123 T CA -0.604 61.466 62.100 -0.050 0.000 0.967 123 T CB 1.512 70.357 68.868 -0.038 0.000 0.954 123 T HN 0.172 nan 8.240 nan 0.000 0.441 124 L N 2.774 124.002 121.223 0.007 0.000 2.357 124 L HA 0.786 5.121 4.340 -0.009 0.000 0.273 124 L C -0.105 176.766 176.870 0.002 0.000 1.080 124 L CA -0.929 53.937 54.840 0.043 0.000 0.803 124 L CB 1.450 43.608 42.059 0.165 0.000 1.174 124 L HN 0.339 nan 8.230 nan 0.000 0.443 125 V N 1.612 121.383 119.914 -0.239 0.000 2.735 125 V HA 0.972 5.087 4.120 -0.009 0.000 0.310 125 V C -0.169 175.284 176.094 -1.069 0.000 1.061 125 V CA 0.174 62.131 62.300 -0.571 0.000 0.913 125 V CB 1.717 33.347 31.823 -0.322 0.000 1.005 125 V HN 0.867 nan 8.190 nan 0.000 0.428 126 G N 4.082 111.766 108.800 -1.859 0.000 2.634 126 G HA2 0.673 4.627 3.960 -0.009 0.000 0.309 126 G HA3 0.673 4.627 3.960 -0.009 0.000 0.309 126 G C -1.594 172.545 174.900 -1.268 0.000 1.299 126 G CA -0.221 43.930 45.100 -1.582 0.000 0.798 126 G HN 1.488 nan 8.290 nan 0.000 0.490 127 H N -1.267 117.440 119.070 -0.606 0.000 2.947 127 H HA 0.737 5.288 4.556 -0.008 0.000 0.354 127 H C -2.016 173.442 175.328 0.217 0.000 1.085 127 H CA -0.944 55.006 56.048 -0.163 0.000 1.253 127 H CB 2.333 32.031 29.762 -0.107 0.000 1.757 127 H HN 0.267 nan 8.280 nan 0.000 0.523 128 D N 2.435 123.097 120.400 0.437 0.000 2.498 128 D HA 0.401 5.036 4.640 -0.009 0.000 0.247 128 D C -0.520 175.981 176.300 0.334 0.000 1.070 128 D CA -0.474 53.789 54.000 0.439 0.000 0.842 128 D CB 2.279 43.441 40.800 0.602 0.000 1.361 128 D HN 0.660 nan 8.370 nan 0.000 0.484 129 T N 1.536 116.256 114.554 0.278 0.000 2.829 129 T HA 0.670 5.015 4.350 -0.009 0.000 0.280 129 T C -0.235 174.612 174.700 0.245 0.000 0.999 129 T CA -0.613 61.626 62.100 0.231 0.000 0.983 129 T CB 0.990 69.978 68.868 0.200 0.000 0.968 129 T HN 0.058 nan 8.240 nan 0.000 0.446 130 L N 2.766 124.139 121.223 0.250 0.000 2.362 130 L HA 0.810 5.145 4.340 -0.009 0.000 0.271 130 L C 0.574 177.757 176.870 0.522 0.000 1.002 130 L CA -0.593 54.459 54.840 0.353 0.000 0.818 130 L CB 2.260 44.495 42.059 0.293 0.000 1.298 130 L HN 0.891 nan 8.230 nan 0.000 0.420 131 T N -2.735 112.160 114.554 0.568 0.000 2.865 131 T HA 0.447 4.792 4.350 -0.009 0.000 0.294 131 T C 0.247 175.128 174.700 0.303 0.000 1.119 131 T CA -0.896 61.495 62.100 0.484 0.000 1.007 131 T CB 1.631 70.654 68.868 0.259 0.000 1.225 131 T HN 0.497 nan 8.240 nan 0.000 0.515 132 K N 0.492 120.846 120.400 -0.077 0.000 2.476 132 K HA 0.276 4.591 4.320 -0.009 0.000 0.196 132 K C -0.045 176.597 176.600 0.070 0.000 1.025 132 K CA -0.086 56.067 56.287 -0.223 0.000 1.138 132 K CB 0.113 32.285 32.500 -0.546 0.000 0.860 132 K HN 0.388 nan 8.250 nan 0.000 0.515 133 V N 2.411 122.397 119.914 0.120 0.000 2.455 133 V HA 0.068 4.183 4.120 -0.009 0.000 0.273 133 V C 0.326 176.320 176.094 -0.166 0.000 1.045 133 V CA -0.574 61.737 62.300 0.017 0.000 0.976 133 V CB 0.840 32.665 31.823 0.004 0.000 0.993 133 V HN 0.126 nan 8.190 nan 0.000 0.475 134 K N 7.132 127.312 120.400 -0.367 0.000 2.368 134 K HA 0.316 4.630 4.320 -0.009 0.000 0.282 134 K C -1.765 174.531 176.600 -0.508 0.000 1.035 134 K CA -1.077 54.686 56.287 -0.874 0.000 0.973 134 K CB 0.720 32.921 32.500 -0.499 0.000 0.957 134 K HN 0.580 nan 8.250 nan 0.000 0.474 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 62.957 63.100 -0.238 0.000 0.800 135 P CB 0.000 31.602 31.700 -0.164 0.000 0.726