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 1swu_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTFES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 3.954 3.960 -0.011 0.000 0.244 16 G C 0.000 174.744 174.900 -0.260 0.000 0.946 16 G CA 0.000 44.993 45.100 -0.179 0.000 0.502 17 I N 0.438 120.715 120.570 -0.490 0.000 2.333 17 I HA 0.006 4.170 4.170 -0.011 0.000 0.246 17 I C 1.522 177.588 176.117 -0.086 0.000 1.106 17 I CA 0.939 62.037 61.300 -0.336 0.000 1.411 17 I CB -0.223 37.412 38.000 -0.608 0.000 1.082 17 I HN 0.339 nan 8.210 nan 0.000 0.420 18 T N 1.932 116.364 114.554 -0.204 0.000 2.871 18 T HA 0.392 4.736 4.350 -0.011 0.000 0.296 18 T C 0.258 174.870 174.700 -0.145 0.000 0.998 18 T CA 0.763 62.752 62.100 -0.185 0.000 1.162 18 T CB 0.418 69.176 68.868 -0.184 0.000 0.947 18 T HN 0.661 nan 8.240 nan 0.000 0.536 19 G N 2.330 111.011 108.800 -0.199 0.000 2.356 19 G HA2 0.336 4.290 3.960 -0.011 0.000 0.288 19 G HA3 0.336 4.290 3.960 -0.011 0.000 0.288 19 G C -1.055 173.619 174.900 -0.376 0.000 1.302 19 G CA -0.959 43.957 45.100 -0.308 0.000 0.887 19 G HN 0.621 nan 8.290 nan 0.000 0.521 20 T N 0.821 115.090 114.554 -0.474 0.000 2.771 20 T HA 0.618 4.961 4.350 -0.011 0.000 0.281 20 T C -1.059 173.243 174.700 -0.663 0.000 0.982 20 T CA 0.176 61.991 62.100 -0.475 0.000 0.978 20 T CB 0.698 69.355 68.868 -0.352 0.000 0.930 20 T HN 0.436 nan 8.240 nan 0.000 0.447 21 W N 1.846 122.819 121.300 -0.545 0.000 2.820 21 W HA 0.678 5.332 4.660 -0.009 0.000 0.350 21 W C -1.173 175.043 176.519 -0.505 0.000 1.116 21 W CA -0.939 56.221 57.345 -0.308 0.000 1.146 21 W CB 1.215 30.680 29.460 0.009 0.000 1.433 21 W HN 0.532 nan 8.180 nan 0.000 0.561 22 Y N 1.703 122.319 120.300 0.526 0.000 2.442 22 Y HA 0.267 4.810 4.550 -0.012 0.000 0.344 22 Y C 0.465 176.532 175.900 0.279 0.000 0.976 22 Y CA -1.411 56.888 58.100 0.332 0.000 1.040 22 Y CB 1.179 39.733 38.460 0.156 0.000 1.228 22 Y HN 0.418 nan 8.280 nan 0.000 0.451 23 N N 1.065 119.848 118.700 0.138 0.000 2.418 23 N HA 0.019 4.753 4.740 -0.011 0.000 0.283 23 N C 0.895 176.401 175.510 -0.007 0.000 1.267 23 N CA -0.470 52.421 53.050 -0.266 0.000 0.975 23 N CB 0.415 38.527 38.487 -0.625 0.000 1.167 23 N HN 0.681 nan 8.380 nan 0.000 0.581 24 Q N -0.518 119.259 119.800 -0.038 0.000 2.437 24 Q HA -0.014 4.320 4.340 -0.011 0.000 0.210 24 Q C 0.978 176.999 176.000 0.035 0.000 0.972 24 Q CA 1.288 57.105 55.803 0.024 0.000 0.903 24 Q CB -0.488 28.266 28.738 0.026 0.000 0.967 24 Q HN 0.734 nan 8.270 nan 0.000 0.486 25 L N -0.460 120.789 121.223 0.042 0.000 2.640 25 L HA 0.349 4.683 4.340 -0.011 0.000 0.230 25 L C 0.994 177.904 176.870 0.067 0.000 1.123 25 L CA 0.308 55.178 54.840 0.051 0.000 0.900 25 L CB 0.137 42.230 42.059 0.056 0.000 1.146 25 L HN 0.400 nan 8.230 nan 0.000 0.484 26 G N -0.243 108.614 108.800 0.094 0.000 2.157 26 G HA2 -0.259 3.694 3.960 -0.011 0.000 0.248 26 G HA3 -0.259 3.694 3.960 -0.011 0.000 0.248 26 G C 0.308 175.313 174.900 0.174 0.000 0.979 26 G CA 0.222 45.397 45.100 0.124 0.000 0.650 26 G HN 0.301 nan 8.290 nan 0.000 0.529 27 S N 0.630 116.423 115.700 0.155 0.000 2.568 27 S HA 0.496 4.959 4.470 -0.011 0.000 0.282 27 S C 0.529 175.149 174.600 0.032 0.000 1.338 27 S CA 0.710 58.971 58.200 0.102 0.000 1.045 27 S CB 1.171 64.487 63.200 0.192 0.000 0.873 27 S HN 0.458 nan 8.310 nan 0.000 0.516 28 T N 3.623 118.088 114.554 -0.148 0.000 2.770 28 T HA 0.397 4.741 4.350 -0.011 0.000 0.283 28 T C -0.928 173.524 174.700 -0.413 0.000 0.988 28 T CA -0.293 61.685 62.100 -0.205 0.000 0.957 28 T CB 0.170 68.993 68.868 -0.075 0.000 0.930 28 T HN 0.434 nan 8.240 nan 0.000 0.443 29 F N 5.420 125.063 119.950 -0.512 0.000 2.347 29 F HA 0.583 5.104 4.527 -0.010 0.000 0.366 29 F C -0.998 174.607 175.800 -0.324 0.000 1.107 29 F CA -2.114 55.589 58.000 -0.495 0.000 1.058 29 F CB 0.158 38.870 39.000 -0.480 0.000 1.236 29 F HN 0.439 nan 8.300 nan 0.000 0.456 30 I N 7.561 127.926 120.570 -0.342 0.000 2.307 30 I HA 0.416 4.580 4.170 -0.011 0.000 0.289 30 I C -0.767 175.058 176.117 -0.486 0.000 1.021 30 I CA -0.868 60.204 61.300 -0.380 0.000 1.224 30 I CB 1.341 39.210 38.000 -0.218 0.000 1.376 30 I HN 0.357 nan 8.210 nan 0.000 0.470 31 V N 5.461 125.000 119.914 -0.625 0.000 2.876 31 V HA 0.588 4.702 4.120 -0.011 0.000 0.312 31 V C -0.476 175.378 176.094 -0.399 0.000 1.085 31 V CA -0.021 61.899 62.300 -0.633 0.000 0.945 31 V CB 2.769 33.873 31.823 -1.198 0.000 1.017 31 V HN 0.727 nan 8.190 nan 0.000 0.428 32 T N 5.197 119.572 114.554 -0.299 0.000 2.812 32 T HA 0.711 5.055 4.350 -0.011 0.000 0.282 32 T C -0.354 174.216 174.700 -0.217 0.000 0.990 32 T CA 0.008 61.975 62.100 -0.221 0.000 0.960 32 T CB 1.435 70.216 68.868 -0.145 0.000 0.948 32 T HN 1.094 nan 8.240 nan 0.000 0.438 33 A N 2.742 125.406 122.820 -0.262 0.000 2.252 33 A HA 0.734 5.048 4.320 -0.011 0.000 0.309 33 A C 0.752 178.306 177.584 -0.049 0.000 1.285 33 A CA -0.590 51.263 52.037 -0.307 0.000 0.900 33 A CB 0.152 18.686 19.000 -0.777 0.000 1.157 33 A HN 0.933 nan 8.150 nan 0.000 0.536 34 G N 0.428 109.301 108.800 0.121 0.000 2.476 34 G HA2 0.486 4.439 3.960 -0.011 0.000 0.286 34 G HA3 0.486 4.439 3.960 -0.011 0.000 0.286 34 G C 1.019 176.023 174.900 0.174 0.000 1.177 34 G CA 0.074 45.239 45.100 0.110 0.000 0.870 34 G HN 1.263 nan 8.290 nan 0.000 0.528 35 A N 0.484 123.357 122.820 0.087 0.000 2.070 35 A HA -0.052 4.262 4.320 -0.011 0.000 0.220 35 A C 1.760 179.360 177.584 0.026 0.000 1.159 35 A CA 1.993 54.070 52.037 0.066 0.000 0.656 35 A CB -0.177 18.842 19.000 0.031 0.000 0.800 35 A HN 0.635 nan 8.150 nan 0.000 0.453 36 D N -2.529 117.882 120.400 0.018 0.000 2.328 36 D HA 0.290 4.924 4.640 -0.011 0.000 0.221 36 D C 1.108 177.362 176.300 -0.076 0.000 1.072 36 D CA 0.795 54.781 54.000 -0.023 0.000 0.850 36 D CB -0.469 40.328 40.800 -0.005 0.000 0.922 36 D HN 0.719 nan 8.370 nan 0.000 0.516 37 G N -0.439 108.278 108.800 -0.138 0.000 2.176 37 G HA2 -0.122 3.832 3.960 -0.011 0.000 0.232 37 G HA3 -0.122 3.832 3.960 -0.011 0.000 0.232 37 G C 0.441 175.330 174.900 -0.017 0.000 0.986 37 G CA 0.018 44.894 45.100 -0.372 0.000 0.643 37 G HN 0.793 nan 8.290 nan 0.000 0.522 38 A N 0.211 123.115 122.820 0.140 0.000 2.354 38 A HA 0.777 5.091 4.320 -0.011 0.000 0.269 38 A C 0.272 177.986 177.584 0.218 0.000 1.109 38 A CA -0.064 52.065 52.037 0.153 0.000 0.800 38 A CB 0.513 19.563 19.000 0.083 0.000 1.045 38 A HN 0.827 nan 8.150 nan 0.000 0.489 39 L N 2.172 123.489 121.223 0.157 0.000 2.322 39 L HA 0.642 4.976 4.340 -0.011 0.000 0.281 39 L C 0.288 177.169 176.870 0.019 0.000 1.014 39 L CA -0.422 54.447 54.840 0.049 0.000 0.815 39 L CB 2.076 44.170 42.059 0.058 0.000 1.247 39 L HN 0.922 nan 8.230 nan 0.000 0.421 40 T N -0.700 113.826 114.554 -0.046 0.000 2.896 40 T HA 0.945 5.288 4.350 -0.011 0.000 0.297 40 T C -0.188 174.457 174.700 -0.091 0.000 1.108 40 T CA -0.214 61.864 62.100 -0.037 0.000 1.004 40 T CB 2.610 71.464 68.868 -0.023 0.000 1.159 40 T HN 0.953 nan 8.240 nan 0.000 0.499 41 G N 0.716 109.482 108.800 -0.057 0.000 2.398 41 G HA2 0.503 4.456 3.960 -0.011 0.000 0.251 41 G HA3 0.503 4.456 3.960 -0.011 0.000 0.251 41 G C -0.742 174.156 174.900 -0.004 0.000 1.277 41 G CA 0.024 45.078 45.100 -0.078 0.000 0.927 41 G HN 1.768 nan 8.290 nan 0.000 0.477 42 T N -2.431 112.125 114.554 0.004 0.000 2.903 42 T HA 0.743 5.087 4.350 -0.011 0.000 0.299 42 T C -1.647 173.159 174.700 0.176 0.000 1.093 42 T CA -0.597 61.559 62.100 0.095 0.000 1.002 42 T CB 2.512 71.412 68.868 0.054 0.000 1.127 42 T HN 1.270 nan 8.240 nan 0.000 0.488 43 F N 0.849 120.882 119.950 0.138 0.000 2.547 43 F HA 0.640 5.160 4.527 -0.011 0.000 0.316 43 F C -0.410 175.585 175.800 0.326 0.000 1.121 43 F CA -0.721 57.400 58.000 0.203 0.000 0.911 43 F CB 2.042 41.131 39.000 0.147 0.000 1.179 43 F HN 0.889 nan 8.300 nan 0.000 0.443 44 E N 4.027 124.297 120.200 0.118 0.000 2.220 44 E HA 0.330 4.674 4.350 -0.011 0.000 0.256 44 E C -1.531 175.223 176.600 0.255 0.000 0.881 44 E CA -0.485 56.087 56.400 0.287 0.000 0.766 44 E CB 1.556 31.338 29.700 0.136 0.000 1.187 44 E HN 0.511 nan 8.360 nan 0.000 0.419 45 S N 2.874 118.860 115.700 0.478 0.000 2.525 45 S HA 0.450 4.913 4.470 -0.011 0.000 0.278 45 S C 0.800 175.507 174.600 0.178 0.000 1.234 45 S CA 0.154 58.587 58.200 0.387 0.000 1.058 45 S CB 1.275 64.625 63.200 0.249 0.000 0.983 45 S HN 0.651 nan 8.310 nan 0.000 0.495 46 A N 4.023 126.927 122.820 0.140 0.000 2.167 46 A HA 0.338 4.652 4.320 -0.011 0.000 0.214 46 A C 0.769 178.371 177.584 0.030 0.000 1.151 46 A CA 0.874 52.958 52.037 0.078 0.000 0.735 46 A CB -0.449 18.597 19.000 0.076 0.000 0.802 46 A HN 1.220 nan 8.150 nan 0.000 0.467 47 V N -5.668 114.245 119.914 -0.002 0.000 3.130 47 V HA 0.899 5.013 4.120 -0.011 0.000 0.310 47 V C 0.147 176.143 176.094 -0.165 0.000 1.158 47 V CA -0.385 61.876 62.300 -0.065 0.000 1.029 47 V CB 0.849 32.636 31.823 -0.061 0.000 1.057 47 V HN 1.879 nan 8.190 nan 0.000 0.436 48 G N 1.768 110.465 108.800 -0.172 0.000 2.710 48 G HA2 -0.140 3.813 3.960 -0.011 0.000 0.668 48 G HA3 -0.140 3.813 3.960 -0.011 0.000 0.668 48 G C -0.483 174.291 174.900 -0.209 0.000 1.320 48 G CA 0.003 44.947 45.100 -0.260 0.000 0.860 48 G HN 1.799 nan 8.290 nan 0.000 0.538 49 N N 1.045 119.604 118.700 -0.234 0.000 3.050 49 N HA 0.579 5.313 4.740 -0.011 0.000 0.289 49 N C 0.124 175.559 175.510 -0.124 0.000 1.209 49 N CA 0.987 53.952 53.050 -0.142 0.000 1.154 49 N CB -0.470 37.940 38.487 -0.129 0.000 1.444 49 N HN 1.532 nan 8.380 nan 0.000 0.529 50 A N 1.284 124.073 122.820 -0.051 0.000 2.574 50 A HA 0.697 5.010 4.320 -0.011 0.000 0.297 50 A C -1.118 176.602 177.584 0.225 0.000 1.062 50 A CA -0.731 51.369 52.037 0.105 0.000 0.686 50 A CB 1.417 20.333 19.000 -0.140 0.000 1.285 50 A HN 0.425 nan 8.150 nan 0.000 0.403 51 E N 1.018 121.409 120.200 0.317 0.000 2.506 51 E HA 0.493 4.837 4.350 -0.011 0.000 0.308 51 E C -0.389 176.197 176.600 -0.023 0.000 0.931 51 E CA 0.480 56.937 56.400 0.096 0.000 0.800 51 E CB 1.509 31.207 29.700 -0.003 0.000 1.292 51 E HN 1.955 nan 8.360 nan 0.000 0.401 52 S N 2.196 117.845 115.700 -0.084 0.000 3.633 52 S HA -0.219 4.245 4.470 -0.011 0.000 0.637 52 S C -0.482 174.103 174.600 -0.025 0.000 2.289 52 S CA 0.713 58.818 58.200 -0.158 0.000 2.476 52 S CB -0.033 62.887 63.200 -0.467 0.000 0.330 52 S HN 0.640 nan 8.310 nan 0.000 1.787 53 R N 0.197 120.659 120.500 -0.063 0.000 2.459 53 R HA 0.579 4.912 4.340 -0.011 0.000 0.281 53 R C -0.971 175.263 176.300 -0.109 0.000 1.050 53 R CA -0.123 56.006 56.100 0.049 0.000 1.055 53 R CB 0.534 30.859 30.300 0.041 0.000 1.045 53 R HN 0.490 nan 8.270 nan 0.000 0.495 54 Y N -0.109 120.302 120.300 0.184 0.000 2.485 54 Y HA 0.277 4.821 4.550 -0.010 0.000 0.345 54 Y C 0.089 176.037 175.900 0.080 0.000 0.998 54 Y CA -1.104 57.070 58.100 0.123 0.000 1.059 54 Y CB 1.604 40.100 38.460 0.060 0.000 1.234 54 Y HN 0.180 nan 8.280 nan 0.000 0.461 55 V N 4.515 124.536 119.914 0.178 0.000 2.655 55 V HA 0.147 4.261 4.120 -0.011 0.000 0.300 55 V C -0.161 175.997 176.094 0.108 0.000 1.044 55 V CA -0.132 62.235 62.300 0.112 0.000 1.095 55 V CB 0.302 32.169 31.823 0.074 0.000 0.952 55 V HN 0.568 nan 8.190 nan 0.000 0.485 56 L N 2.979 124.267 121.223 0.109 0.000 2.354 56 L HA 1.023 5.356 4.340 -0.011 0.000 0.264 56 L C -0.428 176.507 176.870 0.109 0.000 1.008 56 L CA -0.216 54.704 54.840 0.133 0.000 0.819 56 L CB 2.333 44.508 42.059 0.195 0.000 1.339 56 L HN 0.545 nan 8.230 nan 0.000 0.420 57 T N 0.069 114.709 114.554 0.144 0.000 2.900 57 T HA 0.914 5.257 4.350 -0.011 0.000 0.303 57 T C -0.516 174.303 174.700 0.199 0.000 1.142 57 T CA 0.145 62.321 62.100 0.128 0.000 1.007 57 T CB 1.546 70.466 68.868 0.086 0.000 1.156 57 T HN 1.365 nan 8.240 nan 0.000 0.490 58 G N 2.375 111.289 108.800 0.189 0.000 2.561 58 G HA2 0.674 4.627 3.960 -0.011 0.000 0.310 58 G HA3 0.674 4.627 3.960 -0.011 0.000 0.310 58 G C -2.012 173.005 174.900 0.194 0.000 1.292 58 G CA -0.750 44.491 45.100 0.235 0.000 0.811 58 G HN 0.721 nan 8.290 nan 0.000 0.482 59 R N -1.076 119.554 120.500 0.218 0.000 2.740 59 R HA 0.625 4.959 4.340 -0.011 0.000 0.273 59 R C -1.608 174.855 176.300 0.272 0.000 0.998 59 R CA -0.651 55.562 56.100 0.189 0.000 0.900 59 R CB 1.712 32.069 30.300 0.095 0.000 1.223 59 R HN 0.888 nan 8.270 nan 0.000 0.466 60 Y N -2.185 118.147 120.300 0.054 0.000 2.615 60 Y HA 0.450 4.993 4.550 -0.012 0.000 0.341 60 Y C -0.810 175.110 175.900 0.034 0.000 1.089 60 Y CA -1.684 56.446 58.100 0.050 0.000 1.049 60 Y CB 0.986 39.462 38.460 0.026 0.000 1.296 60 Y HN 0.424 nan 8.280 nan 0.000 0.470 61 D N 1.353 121.723 120.400 -0.051 0.000 2.344 61 D HA 0.128 4.761 4.640 -0.011 0.000 0.253 61 D C 0.736 176.904 176.300 -0.219 0.000 1.255 61 D CA 0.484 54.406 54.000 -0.130 0.000 0.894 61 D CB 0.868 41.680 40.800 0.021 0.000 1.067 61 D HN 0.694 nan 8.370 nan 0.000 0.492 62 S N 2.341 117.775 115.700 -0.443 0.000 2.603 62 S HA 0.191 4.655 4.470 -0.011 0.000 0.220 62 S C 0.809 175.375 174.600 -0.057 0.000 0.967 62 S CA -0.061 57.962 58.200 -0.295 0.000 0.920 62 S CB 0.237 63.212 63.200 -0.374 0.000 0.773 62 S HN 0.454 nan 8.310 nan 0.000 0.529 63 A N 2.503 125.300 122.820 -0.038 0.000 3.266 63 A HA 0.569 4.882 4.320 -0.011 0.000 0.310 63 A C -2.629 174.970 177.584 0.025 0.000 1.066 63 A CA -1.307 50.733 52.037 0.005 0.000 0.839 63 A CB 0.408 19.402 19.000 -0.010 0.000 1.192 63 A HN 0.367 nan 8.150 nan 0.000 0.496 64 P HA 0.347 nan 4.420 nan 0.000 0.271 64 P C 0.484 177.818 177.300 0.058 0.000 1.233 64 P CA 0.107 63.249 63.100 0.071 0.000 0.789 64 P CB 0.751 32.519 31.700 0.114 0.000 0.951 65 A N 1.549 124.402 122.820 0.054 0.000 2.492 65 A HA 0.241 4.555 4.320 -0.011 0.000 0.236 65 A C 1.154 178.768 177.584 0.050 0.000 1.078 65 A CA 0.612 52.676 52.037 0.045 0.000 0.773 65 A CB -0.683 18.341 19.000 0.041 0.000 1.023 65 A HN 0.661 nan 8.150 nan 0.000 0.504 66 T N -1.895 112.684 114.554 0.041 0.000 3.248 66 T HA 0.258 4.601 4.350 -0.011 0.000 0.271 66 T C -0.045 174.677 174.700 0.037 0.000 1.005 66 T CA 0.371 62.496 62.100 0.042 0.000 0.902 66 T CB -0.243 68.647 68.868 0.036 0.000 1.102 66 T HN 0.677 nan 8.240 nan 0.000 0.548 67 D N 0.128 120.550 120.400 0.036 0.000 2.368 67 D HA 0.310 4.943 4.640 -0.011 0.000 0.218 67 D C 1.606 177.925 176.300 0.032 0.000 1.112 67 D CA 0.134 54.153 54.000 0.031 0.000 0.834 67 D CB -0.330 40.486 40.800 0.027 0.000 0.953 67 D HN 0.499 nan 8.370 nan 0.000 0.505 68 G N -0.447 108.377 108.800 0.039 0.000 2.213 68 G HA2 -0.252 3.701 3.960 -0.011 0.000 0.226 68 G HA3 -0.252 3.701 3.960 -0.011 0.000 0.226 68 G C 0.433 175.357 174.900 0.041 0.000 0.992 68 G CA 0.076 45.198 45.100 0.037 0.000 0.632 68 G HN 0.388 nan 8.290 nan 0.000 0.511 69 S N 0.758 116.486 115.700 0.046 0.000 2.584 69 S HA 0.545 5.008 4.470 -0.011 0.000 0.270 69 S C 1.215 175.856 174.600 0.068 0.000 1.346 69 S CA 0.197 58.427 58.200 0.051 0.000 1.018 69 S CB 1.144 64.375 63.200 0.051 0.000 0.899 69 S HN 1.244 nan 8.310 nan 0.000 0.542 70 G N 0.739 109.581 108.800 0.070 0.000 2.653 70 G HA2 0.385 4.338 3.960 -0.011 0.000 0.265 70 G HA3 0.385 4.338 3.960 -0.011 0.000 0.265 70 G C -0.647 174.339 174.900 0.143 0.000 1.237 70 G CA -0.451 44.707 45.100 0.097 0.000 0.946 70 G HN 0.584 nan 8.290 nan 0.000 0.522 71 T N 0.802 115.486 114.554 0.217 0.000 2.770 71 T HA 0.558 4.901 4.350 -0.011 0.000 0.297 71 T C 0.572 175.399 174.700 0.212 0.000 0.997 71 T CA -0.017 62.223 62.100 0.233 0.000 0.949 71 T CB 1.104 70.155 68.868 0.305 0.000 0.941 71 T HN 0.815 nan 8.240 nan 0.000 0.457 72 A N 4.309 127.227 122.820 0.164 0.000 2.445 72 A HA 0.755 5.068 4.320 -0.011 0.000 0.242 72 A C 0.093 177.792 177.584 0.192 0.000 1.075 72 A CA -0.432 51.696 52.037 0.151 0.000 0.777 72 A CB -0.061 19.002 19.000 0.106 0.000 1.013 72 A HN 0.991 nan 8.150 nan 0.000 0.493 73 L N -0.786 120.558 121.223 0.202 0.000 2.671 73 L HA 0.985 5.318 4.340 -0.011 0.000 0.259 73 L C -0.376 176.639 176.870 0.242 0.000 1.021 73 L CA -0.528 54.466 54.840 0.257 0.000 0.871 73 L CB 1.716 43.956 42.059 0.303 0.000 1.472 73 L HN 1.133 nan 8.230 nan 0.000 0.410 74 G N -0.157 108.816 108.800 0.288 0.000 2.698 74 G HA2 0.671 4.624 3.960 -0.011 0.000 0.293 74 G HA3 0.671 4.624 3.960 -0.011 0.000 0.293 74 G C -2.448 172.683 174.900 0.385 0.000 1.437 74 G CA -0.257 44.979 45.100 0.228 0.000 0.852 74 G HN 1.290 nan 8.290 nan 0.000 0.499 75 W N -0.475 120.888 121.300 0.104 0.000 3.074 75 W HA 0.798 5.453 4.660 -0.009 0.000 0.332 75 W C -1.115 175.491 176.519 0.145 0.000 1.253 75 W CA -1.244 56.151 57.345 0.083 0.000 1.180 75 W CB 1.069 30.541 29.460 0.020 0.000 1.445 75 W HN 0.599 nan 8.180 nan 0.000 0.573 76 T N 1.839 116.541 114.554 0.247 0.000 2.876 76 T HA 0.602 4.946 4.350 -0.011 0.000 0.289 76 T C -1.374 173.398 174.700 0.120 0.000 1.014 76 T CA -0.628 61.533 62.100 0.101 0.000 0.986 76 T CB 1.793 70.677 68.868 0.028 0.000 1.021 76 T HN 0.429 nan 8.240 nan 0.000 0.458 77 V N 2.299 122.181 119.914 -0.053 0.000 2.409 77 V HA 0.719 4.833 4.120 -0.011 0.000 0.291 77 V C 0.106 175.852 176.094 -0.580 0.000 1.020 77 V CA -0.993 61.088 62.300 -0.365 0.000 0.848 77 V CB 1.452 32.821 31.823 -0.757 0.000 0.990 77 V HN 1.106 nan 8.190 nan 0.000 0.430 78 A N 4.087 126.683 122.820 -0.374 0.000 2.289 78 A HA 0.512 4.825 4.320 -0.011 0.000 0.298 78 A C -0.399 176.995 177.584 -0.317 0.000 1.208 78 A CA -0.403 51.464 52.037 -0.285 0.000 0.845 78 A CB 0.140 19.099 19.000 -0.069 0.000 1.125 78 A HN 0.954 nan 8.150 nan 0.000 0.517 79 W N 2.567 123.814 121.300 -0.088 0.000 1.992 79 W HA 0.283 4.936 4.660 -0.012 0.000 0.449 79 W C 0.817 177.390 176.519 0.090 0.000 0.617 79 W CA 0.012 57.216 57.345 -0.235 0.000 2.341 79 W CB 0.114 29.379 29.460 -0.325 0.000 1.156 79 W HN 0.593 nan 8.180 nan 0.000 0.538 80 K N 2.673 123.307 120.400 0.389 0.000 2.376 80 K HA 0.236 4.549 4.320 -0.011 0.000 0.257 80 K C -0.254 176.561 176.600 0.358 0.000 0.939 80 K CA -0.476 56.016 56.287 0.340 0.000 0.809 80 K CB 0.724 33.328 32.500 0.173 0.000 1.121 80 K HN 0.139 nan 8.250 nan 0.000 0.425 81 N N 1.846 120.682 118.700 0.227 0.000 3.479 81 N HA 0.193 4.926 4.740 -0.011 0.000 0.336 81 N C -0.161 175.357 175.510 0.013 0.000 1.623 81 N CA -0.675 52.387 53.050 0.020 0.000 0.759 81 N CB -0.040 38.292 38.487 -0.258 0.000 2.016 81 N HN 0.351 nan 8.380 nan 0.000 0.637 82 N N -1.511 117.140 118.700 -0.081 0.000 2.515 82 N HA 0.104 4.837 4.740 -0.011 0.000 0.185 82 N C 0.230 175.558 175.510 -0.303 0.000 1.109 82 N CA 0.654 53.566 53.050 -0.231 0.000 0.903 82 N CB -0.242 38.001 38.487 -0.408 0.000 0.969 82 N HN 0.457 nan 8.380 nan 0.000 0.450 83 Y N -0.374 119.908 120.300 -0.030 0.000 2.464 83 Y HA 0.340 4.883 4.550 -0.011 0.000 0.288 83 Y C 0.714 176.629 175.900 0.025 0.000 1.133 83 Y CA 0.151 58.247 58.100 -0.007 0.000 1.223 83 Y CB 0.613 39.061 38.460 -0.020 0.000 1.187 83 Y HN -0.244 nan 8.280 nan 0.000 0.539 84 R N 0.058 120.688 120.500 0.216 0.000 2.707 84 R HA 0.325 4.658 4.340 -0.011 0.000 0.272 84 R C -1.794 174.609 176.300 0.172 0.000 1.011 84 R CA -0.906 55.300 56.100 0.177 0.000 0.893 84 R CB 1.763 32.194 30.300 0.218 0.000 1.233 84 R HN -0.111 nan 8.270 nan 0.000 0.464 85 N N 0.445 119.173 118.700 0.047 0.000 2.533 85 N HA 0.287 5.021 4.740 -0.011 0.000 0.289 85 N C -0.817 174.530 175.510 -0.272 0.000 1.103 85 N CA -0.212 52.795 53.050 -0.073 0.000 0.877 85 N CB 2.068 40.446 38.487 -0.182 0.000 1.419 85 N HN 0.737 nan 8.380 nan 0.000 0.517 86 A N 2.310 125.064 122.820 -0.109 0.000 2.307 86 A HA 0.149 4.463 4.320 -0.011 0.000 0.218 86 A C -0.002 177.556 177.584 -0.043 0.000 1.228 86 A CA 0.039 52.012 52.037 -0.106 0.000 0.857 86 A CB -0.544 18.416 19.000 -0.068 0.000 0.897 86 A HN 0.790 nan 8.150 nan 0.000 0.495 87 H N 0.412 119.537 119.070 0.092 0.000 2.677 87 H HA -0.154 4.395 4.556 -0.011 0.000 0.321 87 H C 0.129 175.492 175.328 0.057 0.000 1.171 87 H CA 0.926 57.012 56.048 0.064 0.000 1.139 87 H CB -2.165 27.619 29.762 0.037 0.000 1.515 87 H HN 0.836 nan 8.280 nan 0.000 0.423 88 S N -1.798 114.008 115.700 0.176 0.000 2.588 88 S HA 0.907 5.370 4.470 -0.011 0.000 0.269 88 S C -0.780 173.936 174.600 0.193 0.000 1.157 88 S CA -0.483 57.813 58.200 0.160 0.000 0.824 88 S CB 3.040 66.312 63.200 0.121 0.000 1.126 88 S HN 0.950 nan 8.310 nan 0.000 0.464 89 A N 0.850 123.739 122.820 0.116 0.000 2.488 89 A HA 0.806 5.119 4.320 -0.011 0.000 0.298 89 A C -0.536 177.005 177.584 -0.071 0.000 1.044 89 A CA -0.695 51.319 52.037 -0.039 0.000 0.693 89 A CB 1.636 20.590 19.000 -0.077 0.000 1.272 89 A HN 0.820 nan 8.150 nan 0.000 0.402 90 T N 2.206 116.624 114.554 -0.226 0.000 2.824 90 T HA 0.671 5.014 4.350 -0.011 0.000 0.280 90 T C 0.156 174.543 174.700 -0.521 0.000 0.995 90 T CA -0.006 61.804 62.100 -0.483 0.000 1.009 90 T CB 1.211 69.498 68.868 -0.968 0.000 0.955 90 T HN 0.979 nan 8.240 nan 0.000 0.452 91 T N 0.455 114.736 114.554 -0.455 0.000 2.807 91 T HA 0.561 4.905 4.350 -0.011 0.000 0.279 91 T C -0.869 173.572 174.700 -0.431 0.000 0.993 91 T CA -0.900 61.002 62.100 -0.330 0.000 0.970 91 T CB 0.973 69.743 68.868 -0.163 0.000 0.950 91 T HN 0.549 nan 8.240 nan 0.000 0.441 92 W N 1.987 122.893 121.300 -0.657 0.000 2.429 92 W HA 0.564 5.217 4.660 -0.012 0.000 0.314 92 W C 0.134 176.335 176.519 -0.531 0.000 1.062 92 W CA -0.870 56.057 57.345 -0.697 0.000 1.211 92 W CB 2.077 30.633 29.460 -1.507 0.000 1.305 92 W HN 0.683 nan 8.180 nan 0.000 0.476 93 S N 2.035 117.706 115.700 -0.048 0.000 2.519 93 S HA 0.863 5.327 4.470 -0.011 0.000 0.309 93 S C -0.089 174.548 174.600 0.063 0.000 1.100 93 S CA -0.074 58.128 58.200 0.004 0.000 1.059 93 S CB 1.269 64.469 63.200 -0.001 0.000 1.008 93 S HN 0.740 nan 8.310 nan 0.000 0.478 94 G N 2.709 111.573 108.800 0.106 0.000 2.500 94 G HA2 0.560 4.514 3.960 -0.011 0.000 0.299 94 G HA3 0.560 4.514 3.960 -0.011 0.000 0.299 94 G C -2.117 172.875 174.900 0.152 0.000 1.242 94 G CA -0.685 44.497 45.100 0.137 0.000 0.859 94 G HN 0.860 nan 8.290 nan 0.000 0.481 95 Q N -1.204 118.692 119.800 0.159 0.000 2.340 95 Q HA 0.577 4.910 4.340 -0.011 0.000 0.276 95 Q C -1.893 174.209 176.000 0.169 0.000 1.048 95 Q CA -1.038 54.862 55.803 0.163 0.000 0.832 95 Q CB 2.546 31.358 28.738 0.124 0.000 1.373 95 Q HN 0.723 nan 8.270 nan 0.000 0.409 96 Y N 1.993 122.329 120.300 0.059 0.000 2.335 96 Y HA 0.475 5.019 4.550 -0.010 0.000 0.331 96 Y C -1.242 174.703 175.900 0.076 0.000 1.094 96 Y CA -0.226 57.892 58.100 0.031 0.000 1.253 96 Y CB 1.136 39.597 38.460 0.002 0.000 1.203 96 Y HN 0.494 nan 8.280 nan 0.000 0.508 97 V N 7.482 127.073 119.914 -0.539 0.000 2.349 97 V HA 0.463 4.576 4.120 -0.011 0.000 0.284 97 V C 0.580 176.317 176.094 -0.595 0.000 1.014 97 V CA -0.505 61.558 62.300 -0.395 0.000 0.826 97 V CB 0.827 32.570 31.823 -0.133 0.000 1.009 97 V HN 1.073 nan 8.190 nan 0.000 0.431 98 G N 2.506 110.996 108.800 -0.517 0.000 2.616 98 G HA2 0.737 4.690 3.960 -0.011 0.000 0.268 98 G HA3 0.737 4.690 3.960 -0.011 0.000 0.268 98 G C 0.215 175.071 174.900 -0.072 0.000 1.213 98 G CA 0.298 45.241 45.100 -0.260 0.000 0.926 98 G HN 1.430 nan 8.290 nan 0.000 0.523 99 G N -2.123 106.683 108.800 0.010 0.000 2.369 99 G HA2 0.499 4.452 3.960 -0.011 0.000 0.295 99 G HA3 0.499 4.452 3.960 -0.011 0.000 0.295 99 G C 0.689 175.609 174.900 0.033 0.000 1.298 99 G CA 0.326 45.437 45.100 0.019 0.000 0.940 99 G HN 1.493 nan 8.290 nan 0.000 0.536 100 A N -0.814 122.023 122.820 0.029 0.000 1.972 100 A HA 0.342 4.656 4.320 -0.011 0.000 0.219 100 A C 1.058 178.662 177.584 0.034 0.000 1.169 100 A CA 2.398 54.453 52.037 0.029 0.000 0.635 100 A CB -0.140 18.874 19.000 0.023 0.000 0.810 100 A HN 0.639 nan 8.150 nan 0.000 0.446 101 E N -0.611 119.614 120.200 0.042 0.000 2.437 101 E HA 0.576 4.920 4.350 -0.011 0.000 0.238 101 E C -0.383 176.269 176.600 0.086 0.000 0.969 101 E CA 0.061 56.497 56.400 0.060 0.000 0.759 101 E CB 1.162 30.898 29.700 0.061 0.000 1.283 101 E HN 0.466 nan 8.360 nan 0.000 0.416 102 A N 3.710 126.595 122.820 0.109 0.000 2.483 102 A HA 0.471 4.785 4.320 -0.011 0.000 0.238 102 A C 0.056 177.837 177.584 0.327 0.000 1.070 102 A CA 0.163 52.297 52.037 0.161 0.000 0.770 102 A CB 0.460 19.631 19.000 0.285 0.000 1.008 102 A HN 0.538 nan 8.150 nan 0.000 0.497 103 R N 0.500 121.141 120.500 0.236 0.000 2.740 103 R HA 0.551 4.885 4.340 -0.011 0.000 0.273 103 R C -1.599 174.758 176.300 0.094 0.000 0.998 103 R CA -0.644 55.626 56.100 0.284 0.000 0.900 103 R CB 1.948 32.341 30.300 0.155 0.000 1.223 103 R HN 0.701 nan 8.270 nan 0.000 0.466 104 I N 2.543 123.165 120.570 0.087 0.000 2.382 104 I HA 0.273 4.436 4.170 -0.011 0.000 0.286 104 I C -0.647 175.636 176.117 0.277 0.000 1.002 104 I CA -0.813 60.524 61.300 0.061 0.000 1.135 104 I CB 1.563 39.446 38.000 -0.195 0.000 1.288 104 I HN 0.251 nan 8.210 nan 0.000 0.448 105 N N 5.031 123.863 118.700 0.220 0.000 2.425 105 N HA 0.423 5.157 4.740 -0.011 0.000 0.268 105 N C -0.325 175.336 175.510 0.251 0.000 0.991 105 N CA -0.248 52.942 53.050 0.233 0.000 0.931 105 N CB 2.019 40.595 38.487 0.147 0.000 1.130 105 N HN 0.641 nan 8.380 nan 0.000 0.493 106 T N -0.968 113.780 114.554 0.323 0.000 2.916 106 T HA 0.532 4.875 4.350 -0.011 0.000 0.292 106 T C -0.471 174.373 174.700 0.241 0.000 1.055 106 T CA -0.850 61.435 62.100 0.308 0.000 1.009 106 T CB 2.014 71.169 68.868 0.478 0.000 1.118 106 T HN 0.287 nan 8.240 nan 0.000 0.497 107 Q N 0.923 120.802 119.800 0.131 0.000 2.348 107 Q HA 0.626 4.959 4.340 -0.011 0.000 0.271 107 Q C -1.060 174.930 176.000 -0.016 0.000 1.067 107 Q CA -1.019 54.775 55.803 -0.015 0.000 0.839 107 Q CB 2.391 31.085 28.738 -0.073 0.000 1.354 107 Q HN 0.847 nan 8.270 nan 0.000 0.447 108 W N 1.351 122.547 121.300 -0.174 0.000 3.083 108 W HA 0.720 5.378 4.660 -0.003 0.000 0.333 108 W C -2.203 174.127 176.519 -0.315 0.000 1.217 108 W CA -1.029 56.077 57.345 -0.399 0.000 1.170 108 W CB 0.742 29.696 29.460 -0.844 0.000 1.437 108 W HN 0.435 nan 8.180 nan 0.000 0.557 109 L N 4.192 125.462 121.223 0.078 0.000 2.376 109 L HA 0.412 4.746 4.340 -0.011 0.000 0.275 109 L C -0.604 176.302 176.870 0.060 0.000 0.987 109 L CA -1.000 53.878 54.840 0.064 0.000 0.828 109 L CB 1.976 44.011 42.059 -0.040 0.000 1.249 109 L HN 0.306 nan 8.230 nan 0.000 0.409 110 L N 3.343 124.651 121.223 0.142 0.000 2.280 110 L HA 0.582 4.916 4.340 -0.011 0.000 0.287 110 L C -0.703 176.168 176.870 0.001 0.000 1.023 110 L CA 0.255 55.094 54.840 -0.002 0.000 0.819 110 L CB 1.472 43.494 42.059 -0.062 0.000 1.212 110 L HN 0.562 nan 8.230 nan 0.000 0.420 111 T N 3.497 118.042 114.554 -0.015 0.000 2.794 111 T HA 0.479 4.823 4.350 -0.011 0.000 0.280 111 T C 0.113 174.814 174.700 0.001 0.000 0.987 111 T CA -0.308 61.783 62.100 -0.015 0.000 0.993 111 T CB 1.378 70.236 68.868 -0.017 0.000 0.939 111 T HN 0.663 nan 8.240 nan 0.000 0.449 112 S N 1.358 117.052 115.700 -0.011 0.000 2.565 112 S HA 0.646 5.110 4.470 -0.011 0.000 0.290 112 S C 0.764 175.367 174.600 0.006 0.000 1.150 112 S CA -0.879 57.327 58.200 0.009 0.000 1.058 112 S CB 1.300 64.492 63.200 -0.014 0.000 1.032 112 S HN 0.911 nan 8.310 nan 0.000 0.510 113 G N 1.753 110.571 108.800 0.031 0.000 2.378 113 G HA2 0.455 4.408 3.960 -0.011 0.000 0.255 113 G HA3 0.455 4.408 3.960 -0.011 0.000 0.255 113 G C 0.028 174.919 174.900 -0.016 0.000 1.270 113 G CA -0.211 44.891 45.100 0.003 0.000 0.876 113 G HN 0.702 nan 8.290 nan 0.000 0.521 114 T N -1.033 113.505 114.554 -0.028 0.000 2.883 114 T HA 0.707 5.051 4.350 -0.011 0.000 0.296 114 T C 0.489 175.175 174.700 -0.024 0.000 1.117 114 T CA -0.173 61.906 62.100 -0.034 0.000 1.006 114 T CB 1.502 70.338 68.868 -0.052 0.000 1.191 114 T HN 0.819 nan 8.240 nan 0.000 0.508 115 T N -0.308 114.236 114.554 -0.017 0.000 2.766 115 T HA 0.287 4.630 4.350 -0.011 0.000 0.295 115 T C 1.142 175.850 174.700 0.012 0.000 1.024 115 T CA -0.363 61.735 62.100 -0.002 0.000 1.018 115 T CB 0.314 69.185 68.868 0.005 0.000 1.002 115 T HN 0.742 nan 8.240 nan 0.000 0.532 116 E N 0.753 120.966 120.200 0.021 0.000 2.110 116 E HA -0.112 4.232 4.350 -0.011 0.000 0.193 116 E C 2.477 179.118 176.600 0.069 0.000 0.988 116 E CA 1.089 57.511 56.400 0.038 0.000 0.804 116 E CB -0.443 29.276 29.700 0.032 0.000 0.745 116 E HN 0.800 nan 8.360 nan 0.000 0.458 117 A N 1.650 124.513 122.820 0.071 0.000 1.972 117 A HA -0.159 4.154 4.320 -0.011 0.000 0.219 117 A C 1.670 179.363 177.584 0.182 0.000 1.169 117 A CA 1.279 53.384 52.037 0.114 0.000 0.635 117 A CB -0.180 18.871 19.000 0.085 0.000 0.810 117 A HN 0.108 nan 8.150 nan 0.000 0.446 118 N N -0.460 118.295 118.700 0.092 0.000 2.280 118 N HA 0.229 4.963 4.740 -0.011 0.000 0.192 118 N C 1.363 176.812 175.510 -0.101 0.000 1.109 118 N CA 0.774 53.819 53.050 -0.008 0.000 0.855 118 N CB 0.062 38.514 38.487 -0.059 0.000 0.974 118 N HN 0.436 nan 8.380 nan 0.000 0.482 119 A N 1.032 123.865 122.820 0.022 0.000 2.015 119 A HA -0.103 4.210 4.320 -0.011 0.000 0.219 119 A C 1.881 179.475 177.584 0.016 0.000 1.163 119 A CA 0.646 52.686 52.037 0.005 0.000 0.646 119 A CB -0.852 18.175 19.000 0.045 0.000 0.806 119 A HN 0.615 nan 8.150 nan 0.000 0.448 120 W N 1.345 122.642 121.300 -0.005 0.000 2.421 120 W HA -0.100 4.552 4.660 -0.013 0.000 0.270 120 W C 0.724 177.239 176.519 -0.007 0.000 1.233 120 W CA 1.225 58.565 57.345 -0.007 0.000 1.226 120 W CB -0.471 28.984 29.460 -0.008 0.000 1.121 120 W HN 0.491 nan 8.180 nan 0.000 0.579 121 K N 1.330 121.190 120.400 -0.900 0.000 2.593 121 K HA 0.254 4.567 4.320 -0.011 0.000 0.208 121 K C 1.272 177.617 176.600 -0.425 0.000 1.051 121 K CA 0.566 56.321 56.287 -0.887 0.000 1.111 121 K CB -0.034 31.619 32.500 -1.412 0.000 0.849 121 K HN -0.030 nan 8.250 nan 0.000 0.479 122 S N -0.325 115.224 115.700 -0.251 0.000 2.496 122 S HA -0.012 4.451 4.470 -0.011 0.000 0.224 122 S C 0.478 175.018 174.600 -0.100 0.000 0.996 122 S CA 0.069 58.181 58.200 -0.146 0.000 0.927 122 S CB -0.152 62.998 63.200 -0.084 0.000 0.774 122 S HN 0.217 nan 8.310 nan 0.000 0.524 123 T N 2.439 116.938 114.554 -0.092 0.000 2.840 123 T HA 0.575 4.919 4.350 -0.011 0.000 0.287 123 T C -0.642 174.035 174.700 -0.039 0.000 0.991 123 T CA -0.605 61.466 62.100 -0.048 0.000 0.964 123 T CB 1.512 70.359 68.868 -0.035 0.000 0.954 123 T HN 0.174 nan 8.240 nan 0.000 0.438 124 L N 2.782 124.013 121.223 0.012 0.000 2.357 124 L HA 0.774 5.107 4.340 -0.011 0.000 0.273 124 L C -0.083 176.791 176.870 0.007 0.000 1.080 124 L CA -0.944 53.925 54.840 0.048 0.000 0.803 124 L CB 1.461 43.625 42.059 0.176 0.000 1.174 124 L HN 0.335 nan 8.230 nan 0.000 0.443 125 V N 1.545 121.328 119.914 -0.219 0.000 2.735 125 V HA 0.970 5.084 4.120 -0.011 0.000 0.310 125 V C -0.142 175.331 176.094 -1.035 0.000 1.061 125 V CA 0.124 62.095 62.300 -0.548 0.000 0.913 125 V CB 1.759 33.390 31.823 -0.319 0.000 1.005 125 V HN 0.864 nan 8.190 nan 0.000 0.428 126 G N 3.923 111.600 108.800 -1.871 0.000 2.682 126 G HA2 0.683 4.637 3.960 -0.011 0.000 0.303 126 G HA3 0.683 4.637 3.960 -0.011 0.000 0.303 126 G C -1.622 172.521 174.900 -1.262 0.000 1.341 126 G CA -0.284 43.838 45.100 -1.629 0.000 0.784 126 G HN 1.473 nan 8.290 nan 0.000 0.497 127 H N -1.354 117.343 119.070 -0.622 0.000 2.856 127 H HA 0.743 5.296 4.556 -0.004 0.000 0.355 127 H C -1.983 173.458 175.328 0.187 0.000 1.079 127 H CA -0.945 54.996 56.048 -0.179 0.000 1.240 127 H CB 2.380 32.072 29.762 -0.117 0.000 1.701 127 H HN 0.252 nan 8.280 nan 0.000 0.527 128 D N 2.438 123.083 120.400 0.408 0.000 2.498 128 D HA 0.369 5.002 4.640 -0.011 0.000 0.247 128 D C -0.535 175.892 176.300 0.213 0.000 1.070 128 D CA -0.470 53.709 54.000 0.299 0.000 0.842 128 D CB 2.252 43.294 40.800 0.404 0.000 1.361 128 D HN 0.639 nan 8.370 nan 0.000 0.484 129 T N 1.823 116.408 114.554 0.050 0.000 2.797 129 T HA 0.520 4.863 4.350 -0.011 0.000 0.279 129 T C -0.473 174.231 174.700 0.006 0.000 0.991 129 T CA -0.466 61.713 62.100 0.132 0.000 0.979 129 T CB 0.447 69.409 68.868 0.157 0.000 0.943 129 T HN 0.063 nan 8.240 nan 0.000 0.444 130 F N 2.181 122.292 119.950 0.267 0.000 2.469 130 F HA 0.648 5.168 4.527 -0.012 0.000 0.332 130 F C 1.046 177.143 175.800 0.495 0.000 1.103 130 F CA -0.659 57.557 58.000 0.359 0.000 0.979 130 F CB 2.039 41.212 39.000 0.287 0.000 1.137 130 F HN 0.593 nan 8.300 nan 0.000 0.463 131 T N -1.660 113.331 114.554 0.728 0.000 2.865 131 T HA 0.394 4.738 4.350 -0.011 0.000 0.294 131 T C 0.298 175.275 174.700 0.461 0.000 1.119 131 T CA -1.015 61.449 62.100 0.607 0.000 1.007 131 T CB 1.983 71.053 68.868 0.336 0.000 1.225 131 T HN 0.569 nan 8.240 nan 0.000 0.515 132 K N -0.090 120.362 120.400 0.085 0.000 2.486 132 K HA 0.275 4.589 4.320 -0.011 0.000 0.194 132 K C 0.136 176.848 176.600 0.186 0.000 1.033 132 K CA 0.111 56.344 56.287 -0.089 0.000 1.004 132 K CB 0.140 32.393 32.500 -0.412 0.000 0.798 132 K HN 0.341 nan 8.250 nan 0.000 0.495 133 V N 1.699 121.722 119.914 0.182 0.000 2.532 133 V HA 0.123 4.237 4.120 -0.011 0.000 0.295 133 V C -0.110 175.929 176.094 -0.091 0.000 1.041 133 V CA -0.828 61.488 62.300 0.027 0.000 0.926 133 V CB 1.575 33.406 31.823 0.013 0.000 0.992 133 V HN 0.014 nan 8.190 nan 0.000 0.457 134 K N 6.050 126.156 120.400 -0.489 0.000 2.263 134 K HA 0.407 4.721 4.320 -0.011 0.000 0.282 134 K C -2.240 174.234 176.600 -0.210 0.000 1.089 134 K CA -1.283 54.654 56.287 -0.582 0.000 0.907 134 K CB 0.895 32.795 32.500 -1.001 0.000 1.148 134 K HN 0.469 nan 8.250 nan 0.000 0.470 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 135 P CB 0.000 31.713 31.700 0.021 0.000 0.726