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 2f01_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES 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 3.960 3.960 -0.000 0.000 0.244 16 G C 0.000 174.802 174.900 -0.163 0.000 0.946 16 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 17 I N 0.428 120.701 120.570 -0.495 0.000 2.252 17 I HA -0.040 4.129 4.170 -0.000 0.000 0.245 17 I C 1.595 177.661 176.117 -0.084 0.000 1.102 17 I CA 1.036 62.104 61.300 -0.386 0.000 1.385 17 I CB -0.231 37.334 38.000 -0.724 0.000 1.064 17 I HN 0.355 nan 8.210 nan 0.000 0.414 18 T N 1.755 116.189 114.554 -0.199 0.000 2.908 18 T HA 0.384 4.734 4.350 -0.000 0.000 0.301 18 T C 0.282 174.892 174.700 -0.149 0.000 1.019 18 T CA 0.789 62.782 62.100 -0.177 0.000 1.152 18 T CB 0.481 69.247 68.868 -0.171 0.000 0.966 18 T HN 0.671 nan 8.240 nan 0.000 0.540 19 G N 2.379 111.058 108.800 -0.202 0.000 2.352 19 G HA2 0.312 4.272 3.960 -0.000 0.000 0.283 19 G HA3 0.312 4.272 3.960 -0.000 0.000 0.283 19 G C -1.052 173.620 174.900 -0.380 0.000 1.308 19 G CA -0.931 43.983 45.100 -0.310 0.000 0.892 19 G HN 0.637 nan 8.290 nan 0.000 0.504 20 T N 0.884 115.155 114.554 -0.471 0.000 2.758 20 T HA 0.603 4.952 4.350 -0.000 0.000 0.285 20 T C -1.095 173.233 174.700 -0.620 0.000 0.981 20 T CA 0.144 61.966 62.100 -0.463 0.000 0.965 20 T CB 0.717 69.383 68.868 -0.336 0.000 0.927 20 T HN 0.435 nan 8.240 nan 0.000 0.448 21 W N 2.072 123.057 121.300 -0.526 0.000 2.719 21 W HA 0.682 5.342 4.660 -0.000 0.000 0.352 21 W C -1.019 175.268 176.519 -0.386 0.000 1.085 21 W CA -0.880 56.311 57.345 -0.257 0.000 1.187 21 W CB 1.181 30.619 29.460 -0.036 0.000 1.417 21 W HN 0.551 nan 8.180 nan 0.000 0.557 22 Y N 1.128 121.747 120.300 0.530 0.000 2.492 22 Y HA 0.274 4.824 4.550 -0.000 0.000 0.346 22 Y C 0.366 176.441 175.900 0.292 0.000 0.997 22 Y CA -1.380 56.924 58.100 0.339 0.000 1.025 22 Y CB 1.547 40.106 38.460 0.165 0.000 1.263 22 Y HN 0.492 nan 8.280 nan 0.000 0.454 23 N N 0.715 119.526 118.700 0.184 0.000 2.671 23 N HA 0.137 4.877 4.740 -0.000 0.000 0.303 23 N C 0.569 176.080 175.510 0.001 0.000 1.277 23 N CA -0.728 52.208 53.050 -0.189 0.000 0.933 23 N CB 0.934 38.974 38.487 -0.746 0.000 1.190 23 N HN 0.640 nan 8.380 nan 0.000 0.600 24 Q N 0.308 120.089 119.800 -0.032 0.000 2.364 24 Q HA -0.048 4.292 4.340 -0.000 0.000 0.207 24 Q C 1.339 177.362 176.000 0.037 0.000 0.970 24 Q CA 1.307 57.125 55.803 0.026 0.000 0.888 24 Q CB -0.474 28.282 28.738 0.030 0.000 0.951 24 Q HN 0.745 nan 8.270 nan 0.000 0.469 25 L N -0.303 120.946 121.223 0.044 0.000 2.509 25 L HA 0.246 4.586 4.340 -0.000 0.000 0.222 25 L C 1.240 178.153 176.870 0.072 0.000 1.123 25 L CA 0.481 55.356 54.840 0.058 0.000 0.856 25 L CB -0.099 42.004 42.059 0.073 0.000 0.985 25 L HN 0.447 nan 8.230 nan 0.000 0.456 26 G N -0.483 108.374 108.800 0.095 0.000 2.157 26 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.239 26 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.239 26 G C 0.294 175.298 174.900 0.172 0.000 0.982 26 G CA 0.195 45.369 45.100 0.123 0.000 0.650 26 G HN 0.283 nan 8.290 nan 0.000 0.527 27 S N 0.476 116.273 115.700 0.163 0.000 2.579 27 S HA 0.541 5.010 4.470 -0.000 0.000 0.275 27 S C 0.484 175.137 174.600 0.089 0.000 1.345 27 S CA 0.643 58.917 58.200 0.122 0.000 1.031 27 S CB 1.257 64.564 63.200 0.179 0.000 0.892 27 S HN 0.451 nan 8.310 nan 0.000 0.529 28 T N 3.348 117.851 114.554 -0.086 0.000 2.792 28 T HA 0.447 4.797 4.350 -0.000 0.000 0.280 28 T C -1.071 173.432 174.700 -0.329 0.000 0.990 28 T CA -0.310 61.684 62.100 -0.177 0.000 0.960 28 T CB 0.362 69.183 68.868 -0.079 0.000 0.939 28 T HN 0.431 nan 8.240 nan 0.000 0.439 29 F N 5.274 124.952 119.950 -0.454 0.000 2.382 29 F HA 0.626 5.153 4.527 0.000 0.000 0.361 29 F C -1.267 174.341 175.800 -0.320 0.000 1.109 29 F CA -2.091 55.624 58.000 -0.476 0.000 1.031 29 F CB 0.228 38.906 39.000 -0.536 0.000 1.234 29 F HN 0.430 nan 8.300 nan 0.000 0.445 30 I N 7.307 127.670 120.570 -0.344 0.000 2.339 30 I HA 0.550 4.720 4.170 -0.000 0.000 0.290 30 I C -0.885 174.939 176.117 -0.489 0.000 0.994 30 I CA -1.025 60.039 61.300 -0.393 0.000 1.191 30 I CB 1.629 39.493 38.000 -0.226 0.000 1.343 30 I HN 0.402 nan 8.210 nan 0.000 0.458 31 V N 5.111 124.679 119.914 -0.576 0.000 2.971 31 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 31 V C -0.657 175.222 176.094 -0.359 0.000 1.130 31 V CA -0.056 61.906 62.300 -0.564 0.000 0.964 31 V CB 2.856 34.070 31.823 -1.015 0.000 1.029 31 V HN 0.762 nan 8.190 nan 0.000 0.427 32 T N 5.005 119.400 114.554 -0.265 0.000 2.792 32 T HA 0.722 5.072 4.350 -0.000 0.000 0.280 32 T C -0.295 174.292 174.700 -0.187 0.000 0.990 32 T CA 0.071 62.054 62.100 -0.196 0.000 0.960 32 T CB 1.425 70.216 68.868 -0.128 0.000 0.939 32 T HN 1.111 nan 8.240 nan 0.000 0.439 33 A N 2.831 125.520 122.820 -0.220 0.000 2.260 33 A HA 0.718 5.038 4.320 -0.000 0.000 0.312 33 A C 0.815 178.394 177.584 -0.009 0.000 1.321 33 A CA -0.645 51.253 52.037 -0.232 0.000 0.928 33 A CB 0.081 18.697 19.000 -0.641 0.000 1.158 33 A HN 0.940 nan 8.150 nan 0.000 0.542 34 G N 0.632 109.507 108.800 0.125 0.000 2.569 34 G HA2 0.456 4.416 3.960 -0.000 0.000 0.249 34 G HA3 0.456 4.416 3.960 -0.000 0.000 0.249 34 G C 1.082 176.086 174.900 0.172 0.000 1.216 34 G CA 0.117 45.283 45.100 0.110 0.000 0.845 34 G HN 1.284 nan 8.290 nan 0.000 0.568 35 A N 0.391 123.263 122.820 0.087 0.000 2.019 35 A HA -0.019 4.300 4.320 -0.000 0.000 0.219 35 A C 1.611 179.211 177.584 0.027 0.000 1.164 35 A CA 1.699 53.781 52.037 0.074 0.000 0.644 35 A CB -0.010 19.010 19.000 0.034 0.000 0.805 35 A HN 0.501 nan 8.150 nan 0.000 0.449 36 D N -2.058 118.338 120.400 -0.007 0.000 2.368 36 D HA 0.338 4.978 4.640 -0.000 0.000 0.218 36 D C 1.140 177.348 176.300 -0.153 0.000 1.112 36 D CA 0.967 54.925 54.000 -0.071 0.000 0.834 36 D CB 0.571 41.348 40.800 -0.040 0.000 0.953 36 D HN 0.544 nan 8.370 nan 0.000 0.505 37 G N 0.326 108.989 108.800 -0.228 0.000 2.260 37 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.179 37 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.179 37 G C 0.522 175.393 174.900 -0.049 0.000 1.002 37 G CA -0.070 44.760 45.100 -0.451 0.000 0.677 37 G HN 0.487 nan 8.290 nan 0.000 0.486 38 A N 0.521 123.405 122.820 0.105 0.000 2.388 38 A HA 0.758 5.077 4.320 -0.000 0.000 0.257 38 A C 0.202 177.917 177.584 0.218 0.000 1.095 38 A CA 0.182 52.302 52.037 0.139 0.000 0.791 38 A CB 0.404 19.448 19.000 0.075 0.000 1.029 38 A HN 0.797 nan 8.150 nan 0.000 0.489 39 L N 1.902 123.216 121.223 0.153 0.000 2.341 39 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 39 L C -0.404 176.476 176.870 0.017 0.000 1.005 39 L CA -0.310 54.562 54.840 0.052 0.000 0.818 39 L CB 2.269 44.367 42.059 0.065 0.000 1.259 39 L HN 0.741 nan 8.230 nan 0.000 0.418 40 T N 1.484 116.009 114.554 -0.048 0.000 2.971 40 T HA 0.796 5.146 4.350 -0.000 0.000 0.304 40 T C -0.044 174.600 174.700 -0.092 0.000 1.038 40 T CA -0.554 61.521 62.100 -0.041 0.000 1.007 40 T CB 2.233 71.085 68.868 -0.027 0.000 1.055 40 T HN 0.930 nan 8.240 nan 0.000 0.451 41 G N 1.469 110.227 108.800 -0.070 0.000 2.393 41 G HA2 0.655 4.615 3.960 -0.000 0.000 0.264 41 G HA3 0.655 4.615 3.960 -0.000 0.000 0.264 41 G C -1.091 173.794 174.900 -0.025 0.000 1.221 41 G CA -0.072 44.972 45.100 -0.092 0.000 0.912 41 G HN 1.016 nan 8.290 nan 0.000 0.483 42 T N -2.791 111.755 114.554 -0.015 0.000 2.896 42 T HA 0.711 5.061 4.350 -0.000 0.000 0.297 42 T C -1.731 173.059 174.700 0.150 0.000 1.108 42 T CA -0.651 61.491 62.100 0.069 0.000 1.004 42 T CB 2.504 71.396 68.868 0.041 0.000 1.159 42 T HN 1.052 nan 8.240 nan 0.000 0.499 43 Y N 0.248 120.616 120.300 0.114 0.000 2.442 43 Y HA 0.605 5.155 4.550 0.000 0.000 0.344 43 Y C -0.646 175.444 175.900 0.316 0.000 0.976 43 Y CA -0.830 57.375 58.100 0.175 0.000 1.040 43 Y CB 2.103 40.621 38.460 0.097 0.000 1.228 43 Y HN 0.978 nan 8.280 nan 0.000 0.451 44 E N 3.821 124.106 120.200 0.142 0.000 2.220 44 E HA 0.367 4.717 4.350 -0.000 0.000 0.256 44 E C -1.473 175.297 176.600 0.283 0.000 0.881 44 E CA -0.509 56.073 56.400 0.303 0.000 0.766 44 E CB 1.290 31.076 29.700 0.143 0.000 1.187 44 E HN 0.523 nan 8.360 nan 0.000 0.419 45 S N 2.915 118.915 115.700 0.500 0.000 2.537 45 S HA 0.435 4.905 4.470 -0.000 0.000 0.275 45 S C 0.818 175.530 174.600 0.186 0.000 1.272 45 S CA 0.146 58.576 58.200 0.383 0.000 1.050 45 S CB 1.284 64.631 63.200 0.245 0.000 0.961 45 S HN 0.648 nan 8.310 nan 0.000 0.496 46 A N 4.066 126.970 122.820 0.140 0.000 2.167 46 A HA 0.337 4.657 4.320 -0.000 0.000 0.214 46 A C 0.800 178.405 177.584 0.036 0.000 1.151 46 A CA 0.881 52.967 52.037 0.083 0.000 0.735 46 A CB -0.490 18.559 19.000 0.082 0.000 0.802 46 A HN 1.228 nan 8.150 nan 0.000 0.467 47 V N -5.758 114.157 119.914 0.001 0.000 3.141 47 V HA 0.899 5.019 4.120 -0.000 0.000 0.312 47 V C 0.302 176.306 176.094 -0.150 0.000 1.157 47 V CA -0.378 61.889 62.300 -0.056 0.000 1.041 47 V CB 0.799 32.590 31.823 -0.053 0.000 1.071 47 V HN 1.878 nan 8.190 nan 0.000 0.441 48 G N 1.748 110.454 108.800 -0.157 0.000 2.698 48 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.225 48 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.225 48 G C -0.369 174.409 174.900 -0.204 0.000 1.345 48 G CA 0.157 45.116 45.100 -0.235 0.000 0.871 48 G HN 1.772 nan 8.290 nan 0.000 0.540 49 N N 1.347 119.895 118.700 -0.253 0.000 2.895 49 N HA 0.587 5.327 4.740 -0.000 0.000 0.277 49 N C 0.050 175.478 175.510 -0.136 0.000 1.185 49 N CA 0.984 53.941 53.050 -0.156 0.000 1.106 49 N CB -0.458 37.947 38.487 -0.136 0.000 1.422 49 N HN 1.563 nan 8.380 nan 0.000 0.521 50 A N 2.025 124.821 122.820 -0.041 0.000 2.566 50 A HA 0.594 4.914 4.320 -0.000 0.000 0.297 50 A C -1.171 176.556 177.584 0.238 0.000 1.059 50 A CA -0.849 51.266 52.037 0.131 0.000 0.691 50 A CB 1.137 20.079 19.000 -0.097 0.000 1.282 50 A HN 0.549 nan 8.150 nan 0.000 0.401 51 E N 1.657 122.096 120.200 0.399 0.000 2.343 51 E HA 0.666 5.016 4.350 -0.000 0.000 0.278 51 E C -0.125 176.544 176.600 0.116 0.000 0.910 51 E CA 0.041 56.550 56.400 0.181 0.000 0.757 51 E CB 1.735 31.461 29.700 0.043 0.000 1.218 51 E HN 1.927 nan 8.360 nan 0.000 0.435 52 S N 1.235 116.948 115.700 0.022 0.000 3.569 52 S HA -0.209 4.261 4.470 -0.000 0.000 0.635 52 S C -0.475 174.164 174.600 0.065 0.000 2.396 52 S CA 0.643 58.814 58.200 -0.048 0.000 2.612 52 S CB -0.358 62.687 63.200 -0.259 0.000 0.331 52 S HN 0.737 nan 8.310 nan 0.000 1.764 53 R N 0.036 120.533 120.500 -0.006 0.000 2.457 53 R HA 0.600 4.940 4.340 -0.000 0.000 0.284 53 R C -1.160 175.062 176.300 -0.131 0.000 1.024 53 R CA -0.248 55.892 56.100 0.066 0.000 1.025 53 R CB 0.653 30.984 30.300 0.051 0.000 1.063 53 R HN 0.477 nan 8.270 nan 0.000 0.493 54 Y N -0.186 120.212 120.300 0.163 0.000 2.485 54 Y HA 0.264 4.814 4.550 -0.001 0.000 0.345 54 Y C 0.151 176.073 175.900 0.036 0.000 0.998 54 Y CA -1.014 57.139 58.100 0.089 0.000 1.059 54 Y CB 1.494 39.959 38.460 0.009 0.000 1.234 54 Y HN 0.184 nan 8.280 nan 0.000 0.461 55 V N 4.530 124.524 119.914 0.132 0.000 2.740 55 V HA 0.173 4.292 4.120 -0.000 0.000 0.303 55 V C -0.179 175.953 176.094 0.063 0.000 1.054 55 V CA -0.079 62.265 62.300 0.073 0.000 1.106 55 V CB 0.309 32.158 31.823 0.043 0.000 0.957 55 V HN 0.585 nan 8.190 nan 0.000 0.486 56 L N 3.222 124.483 121.223 0.063 0.000 2.354 56 L HA 1.058 5.398 4.340 -0.000 0.000 0.264 56 L C -0.273 176.641 176.870 0.073 0.000 1.008 56 L CA -0.259 54.630 54.840 0.082 0.000 0.819 56 L CB 2.440 44.565 42.059 0.110 0.000 1.339 56 L HN 0.695 nan 8.230 nan 0.000 0.420 57 T N -1.066 113.556 114.554 0.114 0.000 2.900 57 T HA 0.988 5.338 4.350 -0.000 0.000 0.303 57 T C -0.230 174.579 174.700 0.182 0.000 1.142 57 T CA -0.127 62.037 62.100 0.107 0.000 1.007 57 T CB 1.587 70.498 68.868 0.072 0.000 1.156 57 T HN 1.380 nan 8.240 nan 0.000 0.490 58 G N 0.845 109.750 108.800 0.174 0.000 2.570 58 G HA2 0.677 4.637 3.960 -0.000 0.000 0.310 58 G HA3 0.677 4.637 3.960 -0.000 0.000 0.310 58 G C -1.927 173.083 174.900 0.184 0.000 1.266 58 G CA -1.019 44.215 45.100 0.222 0.000 0.825 58 G HN 0.737 nan 8.290 nan 0.000 0.483 59 R N -1.104 119.522 120.500 0.209 0.000 2.740 59 R HA 0.625 4.965 4.340 -0.000 0.000 0.273 59 R C -1.616 174.845 176.300 0.268 0.000 0.998 59 R CA -0.650 55.558 56.100 0.181 0.000 0.900 59 R CB 1.678 32.032 30.300 0.090 0.000 1.223 59 R HN 0.893 nan 8.270 nan 0.000 0.466 60 Y N -2.242 118.088 120.300 0.050 0.000 2.615 60 Y HA 0.444 4.994 4.550 -0.001 0.000 0.341 60 Y C -0.772 175.149 175.900 0.034 0.000 1.089 60 Y CA -1.663 56.466 58.100 0.048 0.000 1.049 60 Y CB 0.955 39.430 38.460 0.024 0.000 1.296 60 Y HN 0.424 nan 8.280 nan 0.000 0.470 61 D N 1.406 121.791 120.400 -0.025 0.000 2.342 61 D HA 0.111 4.750 4.640 -0.000 0.000 0.260 61 D C 0.765 176.938 176.300 -0.211 0.000 1.278 61 D CA 0.562 54.496 54.000 -0.111 0.000 0.910 61 D CB 0.825 41.646 40.800 0.035 0.000 1.079 61 D HN 0.698 nan 8.370 nan 0.000 0.496 62 S N 2.342 117.783 115.700 -0.432 0.000 2.603 62 S HA 0.228 4.698 4.470 -0.000 0.000 0.220 62 S C 0.721 175.278 174.600 -0.071 0.000 0.967 62 S CA -0.088 57.911 58.200 -0.335 0.000 0.920 62 S CB 0.213 63.151 63.200 -0.436 0.000 0.773 62 S HN 0.448 nan 8.310 nan 0.000 0.529 63 A N 2.420 125.218 122.820 -0.038 0.000 3.300 63 A HA 0.579 4.899 4.320 -0.000 0.000 0.300 63 A C -2.638 174.965 177.584 0.031 0.000 1.099 63 A CA -1.232 50.809 52.037 0.008 0.000 0.846 63 A CB 0.455 19.451 19.000 -0.007 0.000 1.255 63 A HN 0.393 nan 8.150 nan 0.000 0.519 64 P HA 0.401 nan 4.420 nan 0.000 0.273 64 P C 0.466 177.804 177.300 0.062 0.000 1.250 64 P CA 0.018 63.165 63.100 0.079 0.000 0.793 64 P CB 0.743 32.517 31.700 0.124 0.000 1.011 65 A N 0.960 123.815 122.820 0.059 0.000 2.448 65 A HA 0.289 4.609 4.320 -0.000 0.000 0.239 65 A C 1.091 178.706 177.584 0.052 0.000 1.080 65 A CA 0.489 52.554 52.037 0.048 0.000 0.779 65 A CB -0.688 18.338 19.000 0.043 0.000 1.026 65 A HN 0.643 nan 8.150 nan 0.000 0.499 66 T N -1.811 112.768 114.554 0.042 0.000 3.248 66 T HA 0.226 4.576 4.350 -0.000 0.000 0.271 66 T C -0.013 174.709 174.700 0.037 0.000 1.005 66 T CA 0.379 62.504 62.100 0.042 0.000 0.902 66 T CB -0.196 68.693 68.868 0.036 0.000 1.102 66 T HN 0.688 nan 8.240 nan 0.000 0.548 67 D N 0.345 120.767 120.400 0.036 0.000 2.368 67 D HA 0.288 4.928 4.640 -0.000 0.000 0.218 67 D C 1.554 177.873 176.300 0.032 0.000 1.112 67 D CA 0.082 54.100 54.000 0.031 0.000 0.834 67 D CB -0.341 40.476 40.800 0.027 0.000 0.953 67 D HN 0.484 nan 8.370 nan 0.000 0.505 68 G N -0.340 108.482 108.800 0.037 0.000 2.195 68 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.224 68 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.224 68 G C 0.356 175.279 174.900 0.038 0.000 0.990 68 G CA 0.089 45.209 45.100 0.035 0.000 0.639 68 G HN 0.388 nan 8.290 nan 0.000 0.514 69 S N 0.713 116.440 115.700 0.045 0.000 2.585 69 S HA 0.567 5.037 4.470 -0.000 0.000 0.273 69 S C 1.166 175.806 174.600 0.067 0.000 1.339 69 S CA 0.156 58.387 58.200 0.051 0.000 1.028 69 S CB 1.283 64.513 63.200 0.051 0.000 0.906 69 S HN 1.234 nan 8.310 nan 0.000 0.528 70 G N 0.907 109.748 108.800 0.069 0.000 2.651 70 G HA2 0.374 4.333 3.960 -0.000 0.000 0.260 70 G HA3 0.374 4.333 3.960 -0.000 0.000 0.260 70 G C -0.597 174.388 174.900 0.143 0.000 1.216 70 G CA -0.427 44.730 45.100 0.096 0.000 0.913 70 G HN 0.581 nan 8.290 nan 0.000 0.535 71 T N 0.858 115.546 114.554 0.223 0.000 2.753 71 T HA 0.550 4.899 4.350 -0.000 0.000 0.297 71 T C 0.607 175.442 174.700 0.226 0.000 0.981 71 T CA 0.000 62.249 62.100 0.248 0.000 0.956 71 T CB 1.102 70.177 68.868 0.346 0.000 0.936 71 T HN 0.823 nan 8.240 nan 0.000 0.463 72 A N 4.306 127.231 122.820 0.174 0.000 2.462 72 A HA 0.731 5.051 4.320 -0.000 0.000 0.243 72 A C 0.095 177.798 177.584 0.197 0.000 1.076 72 A CA -0.389 51.742 52.037 0.156 0.000 0.773 72 A CB -0.108 18.958 19.000 0.109 0.000 1.010 72 A HN 0.992 nan 8.150 nan 0.000 0.493 73 L N -0.647 120.694 121.223 0.197 0.000 2.720 73 L HA 0.986 5.325 4.340 -0.000 0.000 0.261 73 L C -0.364 176.639 176.870 0.221 0.000 1.046 73 L CA -0.484 54.504 54.840 0.247 0.000 0.886 73 L CB 1.698 43.932 42.059 0.292 0.000 1.493 73 L HN 1.164 nan 8.230 nan 0.000 0.407 74 G N -0.287 108.673 108.800 0.267 0.000 2.646 74 G HA2 0.672 4.632 3.960 -0.000 0.000 0.291 74 G HA3 0.672 4.632 3.960 -0.000 0.000 0.291 74 G C -2.474 172.640 174.900 0.357 0.000 1.445 74 G CA -0.207 45.011 45.100 0.196 0.000 0.814 74 G HN 1.330 nan 8.290 nan 0.000 0.495 75 W N -0.698 120.655 121.300 0.089 0.000 3.005 75 W HA 0.795 5.455 4.660 -0.000 0.000 0.343 75 W C -1.107 175.493 176.519 0.134 0.000 1.243 75 W CA -1.219 56.162 57.345 0.060 0.000 1.186 75 W CB 1.021 30.465 29.460 -0.028 0.000 1.453 75 W HN 0.610 nan 8.180 nan 0.000 0.575 76 T N 1.712 116.431 114.554 0.275 0.000 2.876 76 T HA 0.630 4.980 4.350 -0.000 0.000 0.289 76 T C -1.424 173.356 174.700 0.134 0.000 1.014 76 T CA -0.644 61.536 62.100 0.133 0.000 0.986 76 T CB 1.881 70.777 68.868 0.046 0.000 1.021 76 T HN 0.444 nan 8.240 nan 0.000 0.458 77 V N 2.052 121.943 119.914 -0.038 0.000 2.487 77 V HA 0.749 4.868 4.120 -0.000 0.000 0.298 77 V C -0.004 175.747 176.094 -0.571 0.000 1.028 77 V CA -0.997 61.080 62.300 -0.373 0.000 0.860 77 V CB 1.585 32.929 31.823 -0.798 0.000 0.991 77 V HN 1.111 nan 8.190 nan 0.000 0.427 78 A N 3.838 126.432 122.820 -0.375 0.000 2.301 78 A HA 0.561 4.880 4.320 -0.000 0.000 0.298 78 A C -0.536 176.865 177.584 -0.306 0.000 1.185 78 A CA -0.412 51.459 52.037 -0.276 0.000 0.830 78 A CB 0.216 19.175 19.000 -0.068 0.000 1.112 78 A HN 0.946 nan 8.150 nan 0.000 0.508 79 W N 2.445 123.706 121.300 -0.065 0.000 2.136 79 W HA 0.334 4.992 4.660 -0.003 0.000 0.436 79 W C 0.749 177.325 176.519 0.095 0.000 0.624 79 W CA -0.018 57.204 57.345 -0.205 0.000 2.276 79 W CB 0.130 29.397 29.460 -0.323 0.000 1.277 79 W HN 0.617 nan 8.180 nan 0.000 0.595 80 K N 2.762 123.397 120.400 0.392 0.000 2.426 80 K HA 0.285 4.604 4.320 -0.000 0.000 0.254 80 K C -0.303 176.483 176.600 0.309 0.000 0.936 80 K CA -0.487 55.988 56.287 0.314 0.000 0.801 80 K CB 0.777 33.365 32.500 0.147 0.000 1.139 80 K HN 0.142 nan 8.250 nan 0.000 0.424 81 N N 1.761 120.563 118.700 0.170 0.000 3.418 81 N HA 0.192 4.932 4.740 -0.000 0.000 0.316 81 N C -0.223 175.227 175.510 -0.100 0.000 1.601 81 N CA -0.716 52.300 53.050 -0.057 0.000 0.805 81 N CB -0.002 38.279 38.487 -0.345 0.000 1.873 81 N HN 0.371 nan 8.380 nan 0.000 0.615 82 N N -1.193 117.349 118.700 -0.262 0.000 2.512 82 N HA 0.025 4.765 4.740 -0.000 0.000 0.183 82 N C 0.257 175.456 175.510 -0.519 0.000 1.073 82 N CA 0.822 53.620 53.050 -0.420 0.000 0.911 82 N CB -0.268 37.863 38.487 -0.593 0.000 0.964 82 N HN 0.470 nan 8.380 nan 0.000 0.447 83 Y N -0.292 119.989 120.300 -0.032 0.000 2.500 83 Y HA 0.334 4.884 4.550 -0.001 0.000 0.284 83 Y C 0.791 176.710 175.900 0.031 0.000 1.118 83 Y CA 0.120 58.217 58.100 -0.004 0.000 1.241 83 Y CB 0.631 39.084 38.460 -0.012 0.000 1.171 83 Y HN -0.227 nan 8.280 nan 0.000 0.540 84 R N -0.094 120.520 120.500 0.190 0.000 2.710 84 R HA 0.325 4.665 4.340 -0.000 0.000 0.270 84 R C -1.786 174.607 176.300 0.154 0.000 1.021 84 R CA -0.905 55.299 56.100 0.173 0.000 0.889 84 R CB 1.687 32.132 30.300 0.242 0.000 1.243 84 R HN -0.135 nan 8.270 nan 0.000 0.464 85 N N 0.371 119.091 118.700 0.034 0.000 2.519 85 N HA 0.290 5.030 4.740 -0.000 0.000 0.286 85 N C -0.670 174.672 175.510 -0.280 0.000 1.079 85 N CA -0.189 52.805 53.050 -0.093 0.000 0.878 85 N CB 2.059 40.420 38.487 -0.209 0.000 1.375 85 N HN 0.734 nan 8.380 nan 0.000 0.514 86 A N 2.183 124.935 122.820 -0.114 0.000 2.251 86 A HA 0.114 4.434 4.320 -0.000 0.000 0.209 86 A C 0.047 177.602 177.584 -0.048 0.000 1.187 86 A CA 0.215 52.195 52.037 -0.096 0.000 0.823 86 A CB -0.528 18.435 19.000 -0.063 0.000 0.846 86 A HN 0.806 nan 8.150 nan 0.000 0.486 87 H N -0.137 118.988 119.070 0.093 0.000 2.677 87 H HA -0.123 4.437 4.556 0.008 0.000 0.321 87 H C -0.409 174.955 175.328 0.060 0.000 1.171 87 H CA 0.856 56.943 56.048 0.065 0.000 1.139 87 H CB -2.111 27.673 29.762 0.036 0.000 1.515 87 H HN 0.451 nan 8.280 nan 0.000 0.423 88 S N -1.242 114.568 115.700 0.183 0.000 2.588 88 S HA 0.885 5.355 4.470 -0.000 0.000 0.269 88 S C -0.621 174.131 174.600 0.254 0.000 1.157 88 S CA -0.299 58.007 58.200 0.177 0.000 0.824 88 S CB 2.955 66.225 63.200 0.116 0.000 1.126 88 S HN 0.716 nan 8.310 nan 0.000 0.464 89 A N 1.008 123.941 122.820 0.188 0.000 2.520 89 A HA 0.814 5.134 4.320 -0.000 0.000 0.298 89 A C -0.897 176.705 177.584 0.031 0.000 1.051 89 A CA -0.641 51.430 52.037 0.056 0.000 0.690 89 A CB 1.564 20.547 19.000 -0.029 0.000 1.281 89 A HN 0.551 nan 8.150 nan 0.000 0.402 90 T N 2.008 116.514 114.554 -0.080 0.000 2.829 90 T HA 0.710 5.060 4.350 -0.000 0.000 0.280 90 T C 0.042 174.507 174.700 -0.391 0.000 0.999 90 T CA -0.097 61.811 62.100 -0.321 0.000 0.983 90 T CB 1.423 69.888 68.868 -0.671 0.000 0.968 90 T HN 1.038 nan 8.240 nan 0.000 0.446 91 T N 0.151 114.475 114.554 -0.382 0.000 2.829 91 T HA 0.609 4.958 4.350 -0.000 0.000 0.280 91 T C -0.938 173.516 174.700 -0.410 0.000 0.999 91 T CA -0.887 61.048 62.100 -0.274 0.000 0.983 91 T CB 1.121 69.907 68.868 -0.137 0.000 0.968 91 T HN 0.565 nan 8.240 nan 0.000 0.446 92 W N 1.584 122.493 121.300 -0.651 0.000 2.478 92 W HA 0.569 5.230 4.660 0.001 0.000 0.318 92 W C -0.237 175.957 176.519 -0.541 0.000 1.062 92 W CA -0.907 56.013 57.345 -0.708 0.000 1.210 92 W CB 2.270 30.826 29.460 -1.506 0.000 1.325 92 W HN 0.575 nan 8.180 nan 0.000 0.496 93 S N 1.116 116.779 115.700 -0.062 0.000 2.502 93 S HA 0.853 5.323 4.470 -0.000 0.000 0.304 93 S C 0.116 174.747 174.600 0.052 0.000 1.097 93 S CA -0.304 57.890 58.200 -0.009 0.000 1.045 93 S CB 2.039 65.235 63.200 -0.007 0.000 1.019 93 S HN 0.733 nan 8.310 nan 0.000 0.481 94 G N 1.917 110.773 108.800 0.093 0.000 2.435 94 G HA2 0.563 4.523 3.960 -0.000 0.000 0.296 94 G HA3 0.563 4.523 3.960 -0.000 0.000 0.296 94 G C -2.278 172.711 174.900 0.149 0.000 1.240 94 G CA -0.743 44.434 45.100 0.130 0.000 0.872 94 G HN 0.703 nan 8.290 nan 0.000 0.480 95 Q N -1.235 118.662 119.800 0.161 0.000 2.379 95 Q HA 0.617 4.956 4.340 -0.000 0.000 0.278 95 Q C -1.909 174.205 176.000 0.189 0.000 1.068 95 Q CA -1.050 54.855 55.803 0.171 0.000 0.816 95 Q CB 2.666 31.483 28.738 0.130 0.000 1.387 95 Q HN 0.721 nan 8.270 nan 0.000 0.413 96 Y N 1.788 122.130 120.300 0.071 0.000 2.316 96 Y HA 0.511 5.060 4.550 -0.001 0.000 0.331 96 Y C -1.297 174.656 175.900 0.089 0.000 1.083 96 Y CA -0.433 57.695 58.100 0.048 0.000 1.206 96 Y CB 1.297 39.765 38.460 0.013 0.000 1.195 96 Y HN 0.496 nan 8.280 nan 0.000 0.497 97 V N 7.618 127.228 119.914 -0.505 0.000 2.349 97 V HA 0.461 4.580 4.120 -0.000 0.000 0.284 97 V C 0.642 176.356 176.094 -0.633 0.000 1.014 97 V CA -0.437 61.621 62.300 -0.404 0.000 0.826 97 V CB 0.703 32.447 31.823 -0.132 0.000 1.009 97 V HN 1.080 nan 8.190 nan 0.000 0.431 98 G N 2.648 111.093 108.800 -0.592 0.000 2.570 98 G HA2 0.704 4.664 3.960 -0.000 0.000 0.276 98 G HA3 0.704 4.664 3.960 -0.000 0.000 0.276 98 G C 0.319 175.162 174.900 -0.094 0.000 1.346 98 G CA 0.350 45.260 45.100 -0.316 0.000 1.034 98 G HN 1.533 nan 8.290 nan 0.000 0.512 99 G N -2.648 106.153 108.800 0.001 0.000 2.343 99 G HA2 0.432 4.392 3.960 -0.000 0.000 0.562 99 G HA3 0.432 4.392 3.960 -0.000 0.000 0.562 99 G C 0.852 175.767 174.900 0.024 0.000 1.269 99 G CA 0.479 45.586 45.100 0.012 0.000 1.011 99 G HN 1.613 nan 8.290 nan 0.000 0.498 100 A N -0.665 122.168 122.820 0.021 0.000 1.933 100 A HA 0.232 4.552 4.320 -0.000 0.000 0.218 100 A C 1.297 178.895 177.584 0.022 0.000 1.175 100 A CA 2.565 54.614 52.037 0.020 0.000 0.628 100 A CB -0.215 18.795 19.000 0.017 0.000 0.814 100 A HN 1.359 nan 8.150 nan 0.000 0.444 101 E N 0.479 120.697 120.200 0.031 0.000 2.683 101 E HA 0.532 4.882 4.350 -0.000 0.000 0.224 101 E C -0.441 176.203 176.600 0.074 0.000 1.046 101 E CA -0.268 56.160 56.400 0.048 0.000 0.811 101 E CB 0.329 30.060 29.700 0.051 0.000 1.296 101 E HN 0.327 nan 8.360 nan 0.000 0.421 102 A N 3.838 126.712 122.820 0.090 0.000 2.483 102 A HA 0.352 4.672 4.320 -0.000 0.000 0.238 102 A C 0.204 177.988 177.584 0.333 0.000 1.070 102 A CA 0.005 52.129 52.037 0.145 0.000 0.770 102 A CB 0.355 19.517 19.000 0.270 0.000 1.008 102 A HN 0.728 nan 8.150 nan 0.000 0.497 103 R N 0.812 121.470 120.500 0.264 0.000 2.698 103 R HA 0.660 5.000 4.340 -0.000 0.000 0.275 103 R C -1.792 174.617 176.300 0.181 0.000 1.001 103 R CA -0.640 55.660 56.100 0.334 0.000 0.896 103 R CB 1.354 31.771 30.300 0.196 0.000 1.218 103 R HN 0.678 nan 8.270 nan 0.000 0.462 104 I N 3.455 124.129 120.570 0.173 0.000 2.382 104 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 104 I C -0.773 175.534 176.117 0.316 0.000 1.002 104 I CA -0.939 60.431 61.300 0.117 0.000 1.135 104 I CB 1.775 39.683 38.000 -0.154 0.000 1.288 104 I HN 0.415 nan 8.210 nan 0.000 0.448 105 N N 4.922 123.769 118.700 0.246 0.000 2.419 105 N HA 0.479 5.219 4.740 -0.000 0.000 0.277 105 N C -0.393 175.274 175.510 0.262 0.000 1.006 105 N CA -0.263 52.937 53.050 0.251 0.000 0.923 105 N CB 2.143 40.726 38.487 0.160 0.000 1.140 105 N HN 0.648 nan 8.380 nan 0.000 0.488 106 T N -1.086 113.664 114.554 0.326 0.000 2.901 106 T HA 0.541 4.891 4.350 -0.000 0.000 0.293 106 T C -0.578 174.268 174.700 0.242 0.000 1.084 106 T CA -0.849 61.437 62.100 0.309 0.000 1.008 106 T CB 2.047 71.206 68.868 0.484 0.000 1.170 106 T HN 0.297 nan 8.240 nan 0.000 0.509 107 Q N 0.806 120.688 119.800 0.138 0.000 2.377 107 Q HA 0.618 4.958 4.340 -0.000 0.000 0.271 107 Q C -1.124 174.865 176.000 -0.019 0.000 1.077 107 Q CA -1.009 54.790 55.803 -0.008 0.000 0.820 107 Q CB 2.486 31.184 28.738 -0.067 0.000 1.347 107 Q HN 0.843 nan 8.270 nan 0.000 0.444 108 W N 1.583 122.767 121.300 -0.193 0.000 3.031 108 W HA 0.734 5.393 4.660 -0.002 0.000 0.337 108 W C -2.125 174.192 176.519 -0.336 0.000 1.187 108 W CA -1.053 56.027 57.345 -0.441 0.000 1.166 108 W CB 0.766 29.677 29.460 -0.914 0.000 1.437 108 W HN 0.432 nan 8.180 nan 0.000 0.551 109 L N 4.172 125.427 121.223 0.053 0.000 2.376 109 L HA 0.390 4.730 4.340 -0.000 0.000 0.275 109 L C -0.622 176.273 176.870 0.041 0.000 0.987 109 L CA -0.954 53.913 54.840 0.045 0.000 0.828 109 L CB 1.983 44.015 42.059 -0.045 0.000 1.249 109 L HN 0.310 nan 8.230 nan 0.000 0.409 110 L N 3.600 124.901 121.223 0.130 0.000 2.295 110 L HA 0.526 4.865 4.340 -0.000 0.000 0.281 110 L C -0.688 176.184 176.870 0.003 0.000 1.018 110 L CA 0.244 55.087 54.840 0.004 0.000 0.841 110 L CB 1.325 43.352 42.059 -0.054 0.000 1.218 110 L HN 0.551 nan 8.230 nan 0.000 0.424 111 T N 3.363 117.912 114.554 -0.008 0.000 2.767 111 T HA 0.427 4.777 4.350 -0.000 0.000 0.284 111 T C 0.210 174.912 174.700 0.002 0.000 0.973 111 T CA -0.234 61.860 62.100 -0.012 0.000 0.996 111 T CB 1.178 70.038 68.868 -0.013 0.000 0.927 111 T HN 0.641 nan 8.240 nan 0.000 0.456 112 S N 1.791 117.481 115.700 -0.017 0.000 2.541 112 S HA 0.592 5.062 4.470 -0.000 0.000 0.283 112 S C 0.874 175.472 174.600 -0.003 0.000 1.196 112 S CA -0.889 57.310 58.200 -0.002 0.000 1.062 112 S CB 1.251 64.433 63.200 -0.030 0.000 1.009 112 S HN 0.908 nan 8.310 nan 0.000 0.502 113 G N 2.167 110.982 108.800 0.025 0.000 2.340 113 G HA2 0.422 4.382 3.960 -0.000 0.000 0.245 113 G HA3 0.422 4.382 3.960 -0.000 0.000 0.245 113 G C 0.125 175.011 174.900 -0.024 0.000 1.294 113 G CA -0.119 44.982 45.100 0.002 0.000 0.896 113 G HN 0.723 nan 8.290 nan 0.000 0.522 114 T N -1.206 113.327 114.554 -0.035 0.000 2.865 114 T HA 0.708 5.058 4.350 -0.000 0.000 0.294 114 T C 0.446 175.126 174.700 -0.033 0.000 1.119 114 T CA -0.169 61.903 62.100 -0.047 0.000 1.007 114 T CB 1.388 70.210 68.868 -0.076 0.000 1.225 114 T HN 0.867 nan 8.240 nan 0.000 0.515 115 T N -0.425 114.112 114.554 -0.027 0.000 2.802 115 T HA 0.199 4.549 4.350 -0.000 0.000 0.305 115 T C 1.489 176.190 174.700 0.003 0.000 1.053 115 T CA 0.054 62.148 62.100 -0.010 0.000 1.058 115 T CB 0.587 69.456 68.868 0.001 0.000 0.988 115 T HN 0.888 nan 8.240 nan 0.000 0.539 116 E N 1.349 121.558 120.200 0.015 0.000 2.085 116 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 116 E C 2.160 178.796 176.600 0.060 0.000 0.994 116 E CA 1.694 58.113 56.400 0.030 0.000 0.801 116 E CB -1.101 28.616 29.700 0.027 0.000 0.743 116 E HN 0.817 nan 8.360 nan 0.000 0.453 117 A N 1.208 124.068 122.820 0.067 0.000 2.067 117 A HA -0.088 4.231 4.320 -0.000 0.000 0.219 117 A C 1.658 179.356 177.584 0.190 0.000 1.158 117 A CA 1.248 53.354 52.037 0.116 0.000 0.661 117 A CB -0.281 18.773 19.000 0.091 0.000 0.801 117 A HN 0.206 nan 8.150 nan 0.000 0.452 118 N N -0.464 118.286 118.700 0.084 0.000 2.235 118 N HA 0.249 4.988 4.740 -0.000 0.000 0.209 118 N C 1.308 176.710 175.510 -0.179 0.000 1.122 118 N CA 0.728 53.755 53.050 -0.038 0.000 0.845 118 N CB 0.268 38.698 38.487 -0.096 0.000 1.004 118 N HN 0.411 nan 8.380 nan 0.000 0.499 119 A N 1.067 123.876 122.820 -0.020 0.000 2.019 119 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 119 A C 1.898 179.460 177.584 -0.036 0.000 1.164 119 A CA 0.715 52.732 52.037 -0.033 0.000 0.644 119 A CB -0.875 18.144 19.000 0.030 0.000 0.805 119 A HN 0.627 nan 8.150 nan 0.000 0.449 120 W N 1.274 122.570 121.300 -0.006 0.000 2.421 120 W HA -0.123 4.534 4.660 -0.005 0.000 0.270 120 W C 0.821 177.334 176.519 -0.009 0.000 1.233 120 W CA 1.246 58.586 57.345 -0.008 0.000 1.226 120 W CB -0.505 28.950 29.460 -0.009 0.000 1.121 120 W HN 0.510 nan 8.180 nan 0.000 0.579 121 K N 1.328 121.141 120.400 -0.978 0.000 2.593 121 K HA 0.254 4.574 4.320 -0.000 0.000 0.208 121 K C 1.269 177.596 176.600 -0.455 0.000 1.051 121 K CA 0.585 56.311 56.287 -0.934 0.000 1.111 121 K CB -0.037 31.543 32.500 -1.534 0.000 0.849 121 K HN -0.023 nan 8.250 nan 0.000 0.479 122 S N -0.340 115.193 115.700 -0.278 0.000 2.496 122 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 122 S C 0.441 174.978 174.600 -0.105 0.000 0.996 122 S CA 0.022 58.124 58.200 -0.164 0.000 0.927 122 S CB -0.083 63.054 63.200 -0.105 0.000 0.774 122 S HN 0.200 nan 8.310 nan 0.000 0.524 123 T N 2.613 117.113 114.554 -0.091 0.000 2.847 123 T HA 0.557 4.907 4.350 -0.000 0.000 0.291 123 T C -0.617 174.061 174.700 -0.036 0.000 0.998 123 T CA -0.578 61.494 62.100 -0.047 0.000 0.967 123 T CB 1.371 70.218 68.868 -0.034 0.000 0.954 123 T HN 0.185 nan 8.240 nan 0.000 0.441 124 L N 2.860 124.086 121.223 0.006 0.000 2.375 124 L HA 0.746 5.086 4.340 -0.000 0.000 0.271 124 L C 0.033 176.898 176.870 -0.009 0.000 1.107 124 L CA -0.826 54.036 54.840 0.037 0.000 0.806 124 L CB 1.258 43.409 42.059 0.154 0.000 1.146 124 L HN 0.331 nan 8.230 nan 0.000 0.447 125 V N 1.619 121.390 119.914 -0.238 0.000 2.735 125 V HA 0.981 5.100 4.120 -0.000 0.000 0.310 125 V C -0.139 175.330 176.094 -1.041 0.000 1.061 125 V CA 0.167 62.140 62.300 -0.545 0.000 0.913 125 V CB 1.772 33.405 31.823 -0.316 0.000 1.005 125 V HN 0.865 nan 8.190 nan 0.000 0.428 126 G N 3.882 111.598 108.800 -1.807 0.000 2.634 126 G HA2 0.676 4.636 3.960 -0.000 0.000 0.309 126 G HA3 0.676 4.636 3.960 -0.000 0.000 0.309 126 G C -1.628 172.504 174.900 -1.280 0.000 1.299 126 G CA -0.215 43.894 45.100 -1.651 0.000 0.798 126 G HN 1.532 nan 8.290 nan 0.000 0.490 127 H N -1.335 117.352 119.070 -0.639 0.000 2.947 127 H HA 0.745 5.300 4.556 -0.001 0.000 0.354 127 H C -2.006 173.434 175.328 0.186 0.000 1.085 127 H CA -0.959 54.982 56.048 -0.178 0.000 1.253 127 H CB 2.389 32.083 29.762 -0.112 0.000 1.757 127 H HN 0.277 nan 8.280 nan 0.000 0.523 128 D N 1.670 122.318 120.400 0.412 0.000 2.498 128 D HA 0.351 4.990 4.640 -0.000 0.000 0.247 128 D C -0.660 175.759 176.300 0.198 0.000 1.070 128 D CA -0.464 53.706 54.000 0.282 0.000 0.842 128 D CB 2.488 43.511 40.800 0.372 0.000 1.361 128 D HN 0.594 nan 8.370 nan 0.000 0.484 129 T N 1.466 116.040 114.554 0.032 0.000 2.807 129 T HA 0.625 4.975 4.350 -0.000 0.000 0.279 129 T C -1.147 173.551 174.700 -0.003 0.000 0.993 129 T CA -0.465 61.709 62.100 0.123 0.000 0.970 129 T CB 0.078 69.045 68.868 0.164 0.000 0.950 129 T HN 0.111 nan 8.240 nan 0.000 0.441 130 F N 2.801 122.926 119.950 0.292 0.000 2.480 130 F HA 0.650 5.177 4.527 -0.001 0.000 0.329 130 F C 1.024 177.145 175.800 0.534 0.000 1.091 130 F CA -0.619 57.617 58.000 0.394 0.000 0.972 130 F CB 2.419 41.630 39.000 0.352 0.000 1.150 130 F HN 0.633 nan 8.300 nan 0.000 0.467 131 T N -1.843 113.159 114.554 0.746 0.000 2.838 131 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 131 T C 0.034 174.980 174.700 0.410 0.000 1.113 131 T CA -1.019 61.444 62.100 0.606 0.000 1.008 131 T CB 1.967 71.029 68.868 0.323 0.000 1.259 131 T HN 0.597 nan 8.240 nan 0.000 0.520 132 K N 0.379 120.773 120.400 -0.009 0.000 2.458 132 K HA 0.304 4.623 4.320 -0.000 0.000 0.194 132 K C -0.029 176.624 176.600 0.088 0.000 1.024 132 K CA -0.118 56.069 56.287 -0.167 0.000 1.108 132 K CB 0.205 32.406 32.500 -0.499 0.000 0.846 132 K HN 0.367 nan 8.250 nan 0.000 0.518 133 V N 2.528 122.521 119.914 0.133 0.000 2.455 133 V HA 0.047 4.167 4.120 -0.000 0.000 0.273 133 V C 0.344 176.374 176.094 -0.107 0.000 1.045 133 V CA -0.421 61.901 62.300 0.037 0.000 0.976 133 V CB 0.767 32.606 31.823 0.027 0.000 0.993 133 V HN 0.133 nan 8.190 nan 0.000 0.475 134 K N 6.077 126.295 120.400 -0.302 0.000 2.298 134 K HA 0.343 4.663 4.320 -0.000 0.000 0.280 134 K C -1.895 174.421 176.600 -0.472 0.000 1.032 134 K CA -1.209 54.603 56.287 -0.791 0.000 0.958 134 K CB 0.681 32.880 32.500 -0.501 0.000 0.978 134 K HN 0.495 nan 8.250 nan 0.000 0.472 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 62.959 63.100 -0.236 0.000 0.800 135 P CB 0.000 31.594 31.700 -0.177 0.000 0.726