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 1nqm_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAKKSTLV GHDTFTKV 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 -0.001 0.000 0.244 16 G C 0.000 174.772 174.900 -0.214 0.000 0.946 16 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 17 I N 0.878 121.112 120.570 -0.560 0.000 2.226 17 I HA -0.071 4.099 4.170 -0.001 0.000 0.245 17 I C 1.537 177.601 176.117 -0.089 0.000 1.100 17 I CA 1.184 62.268 61.300 -0.361 0.000 1.374 17 I CB -0.357 37.241 38.000 -0.670 0.000 1.057 17 I HN 0.297 nan 8.210 nan 0.000 0.413 18 T N 1.774 116.200 114.554 -0.214 0.000 2.871 18 T HA 0.390 4.740 4.350 -0.001 0.000 0.296 18 T C 0.270 174.859 174.700 -0.186 0.000 0.998 18 T CA 0.747 62.728 62.100 -0.199 0.000 1.162 18 T CB 0.458 69.213 68.868 -0.188 0.000 0.947 18 T HN 0.675 nan 8.240 nan 0.000 0.536 19 G N 2.370 111.026 108.800 -0.240 0.000 2.352 19 G HA2 0.332 4.291 3.960 -0.001 0.000 0.283 19 G HA3 0.332 4.291 3.960 -0.001 0.000 0.283 19 G C -1.077 173.569 174.900 -0.423 0.000 1.308 19 G CA -0.910 43.975 45.100 -0.357 0.000 0.892 19 G HN 0.588 nan 8.290 nan 0.000 0.504 20 T N 1.066 115.317 114.554 -0.506 0.000 2.772 20 T HA 0.590 4.939 4.350 -0.001 0.000 0.288 20 T C -1.075 173.238 174.700 -0.644 0.000 0.994 20 T CA 0.119 61.932 62.100 -0.479 0.000 0.951 20 T CB 0.476 69.145 68.868 -0.332 0.000 0.933 20 T HN 0.421 nan 8.240 nan 0.000 0.447 21 W N 2.298 123.254 121.300 -0.572 0.000 2.719 21 W HA 0.689 5.349 4.660 -0.000 0.000 0.352 21 W C -0.980 175.254 176.519 -0.475 0.000 1.085 21 W CA -0.919 56.227 57.345 -0.332 0.000 1.187 21 W CB 1.040 30.482 29.460 -0.030 0.000 1.417 21 W HN 0.523 nan 8.180 nan 0.000 0.557 22 Y N 1.703 122.331 120.300 0.546 0.000 2.457 22 Y HA 0.294 4.844 4.550 -0.001 0.000 0.343 22 Y C 0.346 176.413 175.900 0.277 0.000 0.994 22 Y CA -1.400 56.912 58.100 0.354 0.000 1.031 22 Y CB 1.228 39.793 38.460 0.175 0.000 1.246 22 Y HN 0.425 nan 8.280 nan 0.000 0.449 23 N N 0.650 119.445 118.700 0.157 0.000 2.538 23 N HA 0.085 4.824 4.740 -0.001 0.000 0.292 23 N C 0.820 176.333 175.510 0.005 0.000 1.262 23 N CA -0.704 52.218 53.050 -0.213 0.000 0.976 23 N CB 0.341 38.413 38.487 -0.692 0.000 1.161 23 N HN 0.646 nan 8.380 nan 0.000 0.598 24 Q N -0.452 119.336 119.800 -0.021 0.000 2.437 24 Q HA -0.027 4.312 4.340 -0.001 0.000 0.210 24 Q C 0.929 176.956 176.000 0.047 0.000 0.972 24 Q CA 1.300 57.125 55.803 0.037 0.000 0.903 24 Q CB -0.547 28.219 28.738 0.047 0.000 0.967 24 Q HN 0.749 nan 8.270 nan 0.000 0.486 25 L N -0.677 120.576 121.223 0.051 0.000 2.529 25 L HA 0.292 4.631 4.340 -0.001 0.000 0.223 25 L C 1.274 178.189 176.870 0.076 0.000 1.113 25 L CA 0.449 55.327 54.840 0.063 0.000 0.861 25 L CB 0.030 42.135 42.059 0.077 0.000 1.012 25 L HN 0.427 nan 8.230 nan 0.000 0.461 26 G N -0.540 108.320 108.800 0.099 0.000 2.176 26 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.232 26 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.232 26 G C 0.313 175.321 174.900 0.179 0.000 0.986 26 G CA 0.132 45.305 45.100 0.122 0.000 0.643 26 G HN 0.255 nan 8.290 nan 0.000 0.522 27 S N 0.604 116.406 115.700 0.170 0.000 2.579 27 S HA 0.536 5.006 4.470 -0.001 0.000 0.275 27 S C 0.472 175.136 174.600 0.106 0.000 1.345 27 S CA 0.725 59.006 58.200 0.136 0.000 1.031 27 S CB 1.162 64.473 63.200 0.185 0.000 0.892 27 S HN 0.448 nan 8.310 nan 0.000 0.529 28 T N 3.046 117.563 114.554 -0.061 0.000 2.770 28 T HA 0.400 4.749 4.350 -0.001 0.000 0.283 28 T C -0.868 173.646 174.700 -0.311 0.000 0.988 28 T CA -0.321 61.700 62.100 -0.133 0.000 0.957 28 T CB 0.194 69.051 68.868 -0.018 0.000 0.930 28 T HN 0.516 nan 8.240 nan 0.000 0.443 29 F N 5.127 124.810 119.950 -0.445 0.000 2.382 29 F HA 0.610 5.136 4.527 -0.000 0.000 0.361 29 F C -0.890 174.718 175.800 -0.321 0.000 1.109 29 F CA -1.243 56.467 58.000 -0.482 0.000 1.031 29 F CB 0.367 39.024 39.000 -0.571 0.000 1.234 29 F HN 0.436 nan 8.300 nan 0.000 0.445 30 I N 7.890 128.269 120.570 -0.319 0.000 2.312 30 I HA 0.415 4.585 4.170 -0.001 0.000 0.290 30 I C -0.868 174.952 176.117 -0.495 0.000 1.008 30 I CA -0.850 60.221 61.300 -0.382 0.000 1.226 30 I CB 1.507 39.382 38.000 -0.209 0.000 1.371 30 I HN 0.386 nan 8.210 nan 0.000 0.468 31 V N 5.465 125.000 119.914 -0.632 0.000 2.925 31 V HA 0.570 4.690 4.120 -0.001 0.000 0.311 31 V C -0.568 175.297 176.094 -0.381 0.000 1.104 31 V CA -0.041 61.901 62.300 -0.596 0.000 0.954 31 V CB 2.809 33.977 31.823 -1.092 0.000 1.022 31 V HN 0.731 nan 8.190 nan 0.000 0.427 32 T N 5.157 119.544 114.554 -0.278 0.000 2.812 32 T HA 0.705 5.054 4.350 -0.001 0.000 0.282 32 T C -0.321 174.264 174.700 -0.191 0.000 0.990 32 T CA 0.065 62.043 62.100 -0.204 0.000 0.960 32 T CB 1.380 70.168 68.868 -0.133 0.000 0.948 32 T HN 1.111 nan 8.240 nan 0.000 0.438 33 A N 2.923 125.604 122.820 -0.232 0.000 2.269 33 A HA 0.719 5.039 4.320 -0.001 0.000 0.302 33 A C 0.868 178.449 177.584 -0.004 0.000 1.266 33 A CA -0.586 51.298 52.037 -0.255 0.000 0.894 33 A CB 0.072 18.660 19.000 -0.687 0.000 1.147 33 A HN 0.934 nan 8.150 nan 0.000 0.537 34 G N 0.530 109.422 108.800 0.152 0.000 2.606 34 G HA2 0.452 4.412 3.960 -0.001 0.000 0.252 34 G HA3 0.452 4.412 3.960 -0.001 0.000 0.252 34 G C 1.061 176.071 174.900 0.184 0.000 1.206 34 G CA 0.116 45.292 45.100 0.126 0.000 0.861 34 G HN 1.266 nan 8.290 nan 0.000 0.561 35 A N -0.209 122.664 122.820 0.089 0.000 2.015 35 A HA 0.026 4.345 4.320 -0.001 0.000 0.219 35 A C 1.683 179.277 177.584 0.016 0.000 1.163 35 A CA 1.691 53.769 52.037 0.069 0.000 0.646 35 A CB -0.041 18.978 19.000 0.032 0.000 0.806 35 A HN 0.498 nan 8.150 nan 0.000 0.448 36 D N -1.590 118.807 120.400 -0.005 0.000 2.460 36 D HA 0.346 4.986 4.640 -0.001 0.000 0.229 36 D C 1.129 177.351 176.300 -0.129 0.000 1.170 36 D CA 0.784 54.750 54.000 -0.057 0.000 0.827 36 D CB -0.235 40.547 40.800 -0.030 0.000 0.973 36 D HN 0.465 nan 8.370 nan 0.000 0.496 37 G N -0.360 108.292 108.800 -0.246 0.000 2.175 37 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.244 37 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.244 37 G C 0.561 175.417 174.900 -0.073 0.000 0.982 37 G CA 0.071 44.874 45.100 -0.495 0.000 0.641 37 G HN 0.625 nan 8.290 nan 0.000 0.527 38 A N -0.204 122.681 122.820 0.107 0.000 2.340 38 A HA 0.793 5.113 4.320 -0.001 0.000 0.268 38 A C -0.327 177.391 177.584 0.224 0.000 1.100 38 A CA 0.019 52.145 52.037 0.147 0.000 0.803 38 A CB 0.976 20.023 19.000 0.078 0.000 1.043 38 A HN 0.942 nan 8.150 nan 0.000 0.488 39 L N 1.761 123.077 121.223 0.155 0.000 2.381 39 L HA 0.684 5.024 4.340 -0.001 0.000 0.274 39 L C 0.326 177.215 176.870 0.031 0.000 0.988 39 L CA 0.357 55.240 54.840 0.071 0.000 0.824 39 L CB 1.929 44.053 42.059 0.108 0.000 1.263 39 L HN 0.974 nan 8.230 nan 0.000 0.410 40 T N 0.102 114.637 114.554 -0.033 0.000 2.900 40 T HA 1.001 5.350 4.350 -0.001 0.000 0.303 40 T C -0.249 174.403 174.700 -0.080 0.000 1.142 40 T CA -0.182 61.902 62.100 -0.027 0.000 1.007 40 T CB 2.293 71.151 68.868 -0.017 0.000 1.156 40 T HN 1.007 nan 8.240 nan 0.000 0.490 41 G N 0.681 109.450 108.800 -0.052 0.000 2.404 41 G HA2 0.532 4.492 3.960 -0.001 0.000 0.253 41 G HA3 0.532 4.492 3.960 -0.001 0.000 0.253 41 G C -0.812 174.081 174.900 -0.010 0.000 1.253 41 G CA -0.015 45.039 45.100 -0.077 0.000 0.917 41 G HN 1.725 nan 8.290 nan 0.000 0.480 42 T N -2.754 111.801 114.554 0.002 0.000 2.903 42 T HA 0.709 5.059 4.350 -0.001 0.000 0.299 42 T C -1.663 173.139 174.700 0.170 0.000 1.093 42 T CA -0.636 61.515 62.100 0.086 0.000 1.002 42 T CB 2.547 71.448 68.868 0.054 0.000 1.127 42 T HN 1.317 nan 8.240 nan 0.000 0.488 43 Y N 0.327 120.704 120.300 0.128 0.000 2.442 43 Y HA 0.624 5.173 4.550 -0.001 0.000 0.344 43 Y C -0.654 175.444 175.900 0.331 0.000 0.976 43 Y CA -0.858 57.354 58.100 0.186 0.000 1.040 43 Y CB 2.102 40.619 38.460 0.096 0.000 1.228 43 Y HN 0.986 nan 8.280 nan 0.000 0.451 44 E N 3.830 124.154 120.200 0.207 0.000 2.244 44 E HA 0.367 4.717 4.350 -0.001 0.000 0.260 44 E C -1.512 175.291 176.600 0.339 0.000 0.884 44 E CA -0.528 56.091 56.400 0.364 0.000 0.777 44 E CB 1.363 31.175 29.700 0.188 0.000 1.197 44 E HN 0.540 nan 8.360 nan 0.000 0.416 45 S N 2.881 118.908 115.700 0.545 0.000 2.537 45 S HA 0.445 4.915 4.470 -0.001 0.000 0.275 45 S C 0.784 175.502 174.600 0.196 0.000 1.272 45 S CA 0.192 58.634 58.200 0.402 0.000 1.050 45 S CB 1.319 64.663 63.200 0.241 0.000 0.961 45 S HN 0.638 nan 8.310 nan 0.000 0.496 46 A N 3.999 126.909 122.820 0.150 0.000 2.169 46 A HA 0.374 4.693 4.320 -0.001 0.000 0.212 46 A C 0.797 178.406 177.584 0.042 0.000 1.153 46 A CA 0.827 52.918 52.037 0.091 0.000 0.756 46 A CB -0.491 18.561 19.000 0.087 0.000 0.813 46 A HN 1.264 nan 8.150 nan 0.000 0.471 47 V N -5.868 114.050 119.914 0.007 0.000 3.167 47 V HA 0.905 5.025 4.120 -0.001 0.000 0.310 47 V C 0.334 176.343 176.094 -0.142 0.000 1.207 47 V CA -0.363 61.907 62.300 -0.050 0.000 1.059 47 V CB 0.788 32.583 31.823 -0.048 0.000 1.079 47 V HN 1.891 nan 8.190 nan 0.000 0.446 48 G N 1.049 109.759 108.800 -0.151 0.000 2.681 48 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.220 48 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.220 48 G C -0.191 174.589 174.900 -0.199 0.000 1.353 48 G CA 0.204 45.166 45.100 -0.230 0.000 0.872 48 G HN 1.665 nan 8.290 nan 0.000 0.557 49 N N 1.023 119.574 118.700 -0.250 0.000 3.124 49 N HA 0.511 5.250 4.740 -0.001 0.000 0.284 49 N C 0.086 175.512 175.510 -0.141 0.000 1.209 49 N CA 0.397 53.355 53.050 -0.153 0.000 1.149 49 N CB -0.425 37.980 38.487 -0.137 0.000 1.434 49 N HN 1.161 nan 8.380 nan 0.000 0.529 50 A N 2.186 124.972 122.820 -0.057 0.000 2.594 50 A HA 0.483 4.802 4.320 -0.001 0.000 0.295 50 A C -1.365 176.368 177.584 0.248 0.000 1.071 50 A CA -0.803 51.317 52.037 0.138 0.000 0.685 50 A CB 1.457 20.419 19.000 -0.063 0.000 1.285 50 A HN 0.609 nan 8.150 nan 0.000 0.405 51 E N 1.000 121.451 120.200 0.418 0.000 2.343 51 E HA 0.666 5.016 4.350 -0.001 0.000 0.278 51 E C -0.045 176.651 176.600 0.160 0.000 0.910 51 E CA -0.115 56.406 56.400 0.202 0.000 0.757 51 E CB 1.657 31.390 29.700 0.055 0.000 1.218 51 E HN 1.747 nan 8.360 nan 0.000 0.435 52 S N 1.042 116.784 115.700 0.069 0.000 3.426 52 S HA -0.238 4.231 4.470 -0.001 0.000 0.630 52 S C -0.345 174.322 174.600 0.111 0.000 2.670 52 S CA 0.909 59.118 58.200 0.016 0.000 3.374 52 S CB -0.431 62.682 63.200 -0.145 0.000 0.296 52 S HN 0.733 nan 8.310 nan 0.000 1.445 53 R N -0.154 120.359 120.500 0.022 0.000 2.536 53 R HA 0.642 4.982 4.340 -0.001 0.000 0.279 53 R C -1.237 174.982 176.300 -0.135 0.000 1.001 53 R CA -0.295 55.849 56.100 0.073 0.000 1.027 53 R CB 0.803 31.144 30.300 0.069 0.000 1.096 53 R HN 0.485 nan 8.270 nan 0.000 0.502 54 Y N -0.305 120.098 120.300 0.172 0.000 2.499 54 Y HA 0.268 4.818 4.550 -0.001 0.000 0.347 54 Y C 0.050 175.973 175.900 0.039 0.000 0.987 54 Y CA -1.002 57.152 58.100 0.090 0.000 1.044 54 Y CB 1.599 40.064 38.460 0.008 0.000 1.245 54 Y HN 0.185 nan 8.280 nan 0.000 0.461 55 V N 4.489 124.487 119.914 0.139 0.000 2.740 55 V HA 0.192 4.311 4.120 -0.001 0.000 0.303 55 V C -0.223 175.914 176.094 0.071 0.000 1.054 55 V CA -0.045 62.302 62.300 0.079 0.000 1.106 55 V CB 0.417 32.268 31.823 0.047 0.000 0.957 55 V HN 0.576 nan 8.190 nan 0.000 0.486 56 L N 2.929 124.196 121.223 0.073 0.000 2.371 56 L HA 1.009 5.348 4.340 -0.001 0.000 0.262 56 L C -0.529 176.395 176.870 0.089 0.000 1.006 56 L CA -0.226 54.673 54.840 0.098 0.000 0.818 56 L CB 2.338 44.474 42.059 0.128 0.000 1.354 56 L HN 0.549 nan 8.230 nan 0.000 0.415 57 T N 0.235 114.868 114.554 0.131 0.000 2.900 57 T HA 0.922 5.272 4.350 -0.001 0.000 0.303 57 T C -0.509 174.305 174.700 0.190 0.000 1.142 57 T CA 0.173 62.344 62.100 0.118 0.000 1.007 57 T CB 1.535 70.451 68.868 0.079 0.000 1.156 57 T HN 1.390 nan 8.240 nan 0.000 0.490 58 G N 2.427 111.335 108.800 0.180 0.000 2.570 58 G HA2 0.698 4.658 3.960 -0.001 0.000 0.310 58 G HA3 0.698 4.658 3.960 -0.001 0.000 0.310 58 G C -1.998 173.016 174.900 0.191 0.000 1.266 58 G CA -0.740 44.499 45.100 0.231 0.000 0.825 58 G HN 0.723 nan 8.290 nan 0.000 0.483 59 R N -1.153 119.478 120.500 0.218 0.000 2.707 59 R HA 0.582 4.922 4.340 -0.001 0.000 0.272 59 R C -1.693 174.768 176.300 0.269 0.000 1.011 59 R CA -0.674 55.539 56.100 0.189 0.000 0.893 59 R CB 1.584 31.942 30.300 0.097 0.000 1.233 59 R HN 0.928 nan 8.270 nan 0.000 0.464 60 Y N -2.187 118.147 120.300 0.058 0.000 2.597 60 Y HA 0.439 4.988 4.550 -0.001 0.000 0.340 60 Y C -0.805 175.119 175.900 0.040 0.000 1.097 60 Y CA -1.343 56.791 58.100 0.056 0.000 1.037 60 Y CB 1.403 39.884 38.460 0.035 0.000 1.305 60 Y HN 0.405 nan 8.280 nan 0.000 0.463 61 D N 1.711 122.117 120.400 0.010 0.000 2.344 61 D HA 0.104 4.744 4.640 -0.001 0.000 0.253 61 D C 0.693 176.903 176.300 -0.151 0.000 1.255 61 D CA 0.447 54.402 54.000 -0.076 0.000 0.894 61 D CB 1.008 41.838 40.800 0.050 0.000 1.067 61 D HN 0.680 nan 8.370 nan 0.000 0.492 62 S N 2.306 117.777 115.700 -0.381 0.000 2.603 62 S HA 0.244 4.713 4.470 -0.001 0.000 0.220 62 S C 0.790 175.363 174.600 -0.044 0.000 0.967 62 S CA -0.114 57.919 58.200 -0.278 0.000 0.920 62 S CB 0.298 63.255 63.200 -0.404 0.000 0.773 62 S HN 0.458 nan 8.310 nan 0.000 0.529 63 A N 2.489 125.295 122.820 -0.023 0.000 3.409 63 A HA 0.541 4.860 4.320 -0.001 0.000 0.282 63 A C -2.616 174.988 177.584 0.033 0.000 1.064 63 A CA -1.174 50.870 52.037 0.012 0.000 0.889 63 A CB 0.411 19.407 19.000 -0.006 0.000 1.251 63 A HN 0.389 nan 8.150 nan 0.000 0.538 64 P HA 0.423 nan 4.420 nan 0.000 0.272 64 P C 0.386 177.727 177.300 0.067 0.000 1.230 64 P CA 0.078 63.226 63.100 0.080 0.000 0.788 64 P CB 0.994 32.770 31.700 0.128 0.000 0.949 65 A N 1.530 124.387 122.820 0.062 0.000 2.429 65 A HA 0.320 4.639 4.320 -0.001 0.000 0.242 65 A C 1.076 178.694 177.584 0.056 0.000 1.088 65 A CA 0.376 52.443 52.037 0.051 0.000 0.784 65 A CB -0.607 18.420 19.000 0.045 0.000 1.038 65 A HN 0.643 nan 8.150 nan 0.000 0.501 66 T N -1.694 112.887 114.554 0.046 0.000 3.248 66 T HA 0.220 4.570 4.350 -0.001 0.000 0.271 66 T C -0.093 174.630 174.700 0.039 0.000 1.005 66 T CA 0.311 62.439 62.100 0.046 0.000 0.902 66 T CB -0.204 68.689 68.868 0.041 0.000 1.102 66 T HN 0.676 nan 8.240 nan 0.000 0.548 67 D N 0.605 121.028 120.400 0.037 0.000 2.388 67 D HA 0.271 4.911 4.640 -0.001 0.000 0.221 67 D C 1.539 177.857 176.300 0.031 0.000 1.133 67 D CA 0.079 54.097 54.000 0.031 0.000 0.831 67 D CB -0.335 40.481 40.800 0.027 0.000 0.962 67 D HN 0.514 nan 8.370 nan 0.000 0.502 68 G N -0.070 108.752 108.800 0.036 0.000 2.194 68 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.236 68 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.236 68 G C 0.407 175.327 174.900 0.034 0.000 0.987 68 G CA 0.112 45.231 45.100 0.033 0.000 0.635 68 G HN 0.400 nan 8.290 nan 0.000 0.520 69 S N 0.800 116.525 115.700 0.042 0.000 2.579 69 S HA 0.526 4.996 4.470 -0.001 0.000 0.275 69 S C 1.264 175.900 174.600 0.060 0.000 1.345 69 S CA 0.185 58.413 58.200 0.046 0.000 1.031 69 S CB 1.164 64.393 63.200 0.049 0.000 0.892 69 S HN 1.252 nan 8.310 nan 0.000 0.529 70 G N 0.942 109.778 108.800 0.060 0.000 2.653 70 G HA2 0.381 4.341 3.960 -0.001 0.000 0.265 70 G HA3 0.381 4.341 3.960 -0.001 0.000 0.265 70 G C -0.610 174.373 174.900 0.137 0.000 1.237 70 G CA -0.436 44.712 45.100 0.080 0.000 0.946 70 G HN 0.588 nan 8.290 nan 0.000 0.522 71 T N 0.719 115.401 114.554 0.213 0.000 2.756 71 T HA 0.563 4.913 4.350 -0.001 0.000 0.290 71 T C 0.551 175.385 174.700 0.223 0.000 0.985 71 T CA 0.006 62.253 62.100 0.245 0.000 0.955 71 T CB 1.141 70.218 68.868 0.348 0.000 0.930 71 T HN 0.821 nan 8.240 nan 0.000 0.451 72 A N 3.886 126.810 122.820 0.173 0.000 2.462 72 A HA 0.678 4.997 4.320 -0.001 0.000 0.243 72 A C -0.190 177.513 177.584 0.198 0.000 1.076 72 A CA -0.195 51.937 52.037 0.158 0.000 0.773 72 A CB -0.300 18.766 19.000 0.110 0.000 1.010 72 A HN 0.843 nan 8.150 nan 0.000 0.493 73 L N -1.291 120.052 121.223 0.200 0.000 2.892 73 L HA 1.007 5.346 4.340 -0.001 0.000 0.269 73 L C -0.219 176.790 176.870 0.232 0.000 1.058 73 L CA 0.047 55.036 54.840 0.249 0.000 0.923 73 L CB 1.107 43.344 42.059 0.298 0.000 1.518 73 L HN 1.359 nan 8.230 nan 0.000 0.402 74 G N -1.375 107.596 108.800 0.285 0.000 2.632 74 G HA2 0.657 4.617 3.960 -0.001 0.000 0.292 74 G HA3 0.657 4.617 3.960 -0.001 0.000 0.292 74 G C -2.487 172.631 174.900 0.365 0.000 1.465 74 G CA -0.027 45.203 45.100 0.217 0.000 0.824 74 G HN 1.623 nan 8.290 nan 0.000 0.509 75 W N -0.472 120.886 121.300 0.096 0.000 3.066 75 W HA 0.794 5.454 4.660 -0.000 0.000 0.330 75 W C -1.108 175.491 176.519 0.134 0.000 1.253 75 W CA -1.203 56.183 57.345 0.068 0.000 1.187 75 W CB 1.003 30.454 29.460 -0.015 0.000 1.434 75 W HN 0.617 nan 8.180 nan 0.000 0.572 76 T N 1.726 116.440 114.554 0.268 0.000 2.893 76 T HA 0.659 5.009 4.350 -0.001 0.000 0.291 76 T C -1.472 173.305 174.700 0.128 0.000 1.028 76 T CA -0.683 61.490 62.100 0.122 0.000 0.995 76 T CB 1.944 70.835 68.868 0.038 0.000 1.051 76 T HN 0.458 nan 8.240 nan 0.000 0.470 77 V N 1.897 121.781 119.914 -0.049 0.000 2.577 77 V HA 0.744 4.863 4.120 -0.001 0.000 0.303 77 V C -0.218 175.524 176.094 -0.587 0.000 1.042 77 V CA -0.935 61.152 62.300 -0.355 0.000 0.872 77 V CB 1.626 33.007 31.823 -0.737 0.000 0.998 77 V HN 1.119 nan 8.190 nan 0.000 0.423 78 A N 3.893 126.481 122.820 -0.388 0.000 2.290 78 A HA 0.593 4.912 4.320 -0.001 0.000 0.310 78 A C -0.558 176.833 177.584 -0.322 0.000 1.202 78 A CA -0.466 51.407 52.037 -0.274 0.000 0.837 78 A CB 0.303 19.263 19.000 -0.066 0.000 1.139 78 A HN 0.940 nan 8.150 nan 0.000 0.509 79 W N 2.464 123.714 121.300 -0.084 0.000 1.992 79 W HA 0.304 4.963 4.660 -0.001 0.000 0.449 79 W C 0.790 177.352 176.519 0.072 0.000 0.617 79 W CA 0.087 57.296 57.345 -0.226 0.000 2.341 79 W CB 0.055 29.312 29.460 -0.338 0.000 1.156 79 W HN 0.603 nan 8.180 nan 0.000 0.538 80 K N 2.702 123.331 120.400 0.382 0.000 2.426 80 K HA 0.263 4.583 4.320 -0.001 0.000 0.254 80 K C -0.379 176.416 176.600 0.324 0.000 0.936 80 K CA -0.517 55.965 56.287 0.325 0.000 0.801 80 K CB 0.838 33.427 32.500 0.150 0.000 1.139 80 K HN 0.138 nan 8.250 nan 0.000 0.424 81 N N 1.781 120.591 118.700 0.183 0.000 3.387 81 N HA 0.204 4.944 4.740 -0.001 0.000 0.322 81 N C -0.034 175.412 175.510 -0.108 0.000 1.588 81 N CA -0.697 52.319 53.050 -0.057 0.000 0.778 81 N CB -0.031 38.231 38.487 -0.375 0.000 1.883 81 N HN 0.369 nan 8.380 nan 0.000 0.628 82 N N -1.020 117.507 118.700 -0.289 0.000 2.364 82 N HA -0.035 4.705 4.740 -0.001 0.000 0.183 82 N C 0.651 175.887 175.510 -0.457 0.000 1.022 82 N CA 1.117 53.908 53.050 -0.431 0.000 0.883 82 N CB -0.310 37.786 38.487 -0.652 0.000 0.965 82 N HN 0.516 nan 8.380 nan 0.000 0.438 83 Y N 0.038 120.321 120.300 -0.029 0.000 2.441 83 Y HA 0.191 4.740 4.550 -0.001 0.000 0.288 83 Y C 1.069 176.988 175.900 0.032 0.000 1.118 83 Y CA -0.145 57.955 58.100 -0.001 0.000 1.215 83 Y CB 0.396 38.851 38.460 -0.009 0.000 1.118 83 Y HN -0.024 nan 8.280 nan 0.000 0.547 84 R N -0.629 119.992 120.500 0.201 0.000 2.733 84 R HA 0.435 4.775 4.340 -0.001 0.000 0.272 84 R C -2.032 174.364 176.300 0.160 0.000 1.029 84 R CA -1.004 55.192 56.100 0.160 0.000 0.888 84 R CB 0.987 31.391 30.300 0.173 0.000 1.251 84 R HN -0.141 nan 8.270 nan 0.000 0.464 85 N N -0.140 118.586 118.700 0.043 0.000 2.480 85 N HA 0.397 5.136 4.740 -0.001 0.000 0.289 85 N C -0.839 174.522 175.510 -0.249 0.000 1.073 85 N CA -0.266 52.740 53.050 -0.074 0.000 0.885 85 N CB 2.276 40.645 38.487 -0.197 0.000 1.421 85 N HN 0.752 nan 8.380 nan 0.000 0.503 86 A N 2.340 125.104 122.820 -0.093 0.000 2.275 86 A HA 0.136 4.456 4.320 -0.001 0.000 0.212 86 A C 0.005 177.562 177.584 -0.045 0.000 1.201 86 A CA 0.094 52.079 52.037 -0.087 0.000 0.843 86 A CB -0.552 18.420 19.000 -0.047 0.000 0.873 86 A HN 0.812 nan 8.150 nan 0.000 0.492 87 H N 0.447 119.579 119.070 0.104 0.000 2.677 87 H HA -0.153 4.403 4.556 -0.001 0.000 0.321 87 H C 0.165 175.539 175.328 0.077 0.000 1.171 87 H CA 0.925 57.020 56.048 0.079 0.000 1.139 87 H CB -2.136 27.657 29.762 0.051 0.000 1.515 87 H HN 0.810 nan 8.280 nan 0.000 0.423 88 S N -1.725 114.090 115.700 0.191 0.000 2.625 88 S HA 0.936 5.405 4.470 -0.001 0.000 0.271 88 S C -0.724 174.035 174.600 0.264 0.000 1.161 88 S CA -0.462 57.850 58.200 0.187 0.000 0.820 88 S CB 3.154 66.429 63.200 0.125 0.000 1.137 88 S HN 0.977 nan 8.310 nan 0.000 0.470 89 A N 0.526 123.466 122.820 0.200 0.000 2.547 89 A HA 0.815 5.135 4.320 -0.001 0.000 0.297 89 A C -0.717 176.877 177.584 0.016 0.000 1.056 89 A CA -0.694 51.376 52.037 0.054 0.000 0.688 89 A CB 1.590 20.573 19.000 -0.028 0.000 1.282 89 A HN 0.861 nan 8.150 nan 0.000 0.400 90 T N 1.951 116.436 114.554 -0.115 0.000 2.856 90 T HA 0.741 5.090 4.350 -0.001 0.000 0.283 90 T C -0.072 174.354 174.700 -0.457 0.000 1.008 90 T CA -0.104 61.781 62.100 -0.357 0.000 0.997 90 T CB 1.518 69.972 68.868 -0.690 0.000 0.992 90 T HN 1.061 nan 8.240 nan 0.000 0.454 91 T N -0.029 114.257 114.554 -0.446 0.000 2.829 91 T HA 0.630 4.980 4.350 -0.001 0.000 0.280 91 T C -1.066 173.354 174.700 -0.466 0.000 0.999 91 T CA -0.876 61.031 62.100 -0.322 0.000 0.983 91 T CB 1.250 70.021 68.868 -0.162 0.000 0.968 91 T HN 0.545 nan 8.240 nan 0.000 0.446 92 W N 1.702 122.600 121.300 -0.671 0.000 2.475 92 W HA 0.569 5.228 4.660 -0.000 0.000 0.317 92 W C 0.004 176.198 176.519 -0.542 0.000 1.046 92 W CA -0.822 56.086 57.345 -0.730 0.000 1.215 92 W CB 2.253 30.717 29.460 -1.659 0.000 1.335 92 W HN 0.714 nan 8.180 nan 0.000 0.471 93 S N 2.082 117.746 115.700 -0.060 0.000 2.473 93 S HA 0.885 5.355 4.470 -0.001 0.000 0.307 93 S C -0.081 174.556 174.600 0.060 0.000 1.094 93 S CA 0.016 58.213 58.200 -0.004 0.000 1.070 93 S CB 1.354 64.550 63.200 -0.006 0.000 1.019 93 S HN 0.755 nan 8.310 nan 0.000 0.480 94 G N 2.783 111.645 108.800 0.102 0.000 2.435 94 G HA2 0.517 4.477 3.960 -0.001 0.000 0.296 94 G HA3 0.517 4.477 3.960 -0.001 0.000 0.296 94 G C -2.112 172.881 174.900 0.155 0.000 1.240 94 G CA -0.641 44.541 45.100 0.137 0.000 0.872 94 G HN 0.885 nan 8.290 nan 0.000 0.480 95 Q N -1.327 118.571 119.800 0.164 0.000 2.418 95 Q HA 0.624 4.964 4.340 -0.001 0.000 0.282 95 Q C -1.903 174.206 176.000 0.182 0.000 1.044 95 Q CA -1.069 54.836 55.803 0.171 0.000 0.813 95 Q CB 2.653 31.469 28.738 0.130 0.000 1.428 95 Q HN 0.767 nan 8.270 nan 0.000 0.402 96 Y N 1.314 121.656 120.300 0.070 0.000 2.308 96 Y HA 0.562 5.112 4.550 -0.001 0.000 0.329 96 Y C -1.358 174.591 175.900 0.083 0.000 1.111 96 Y CA -0.676 57.449 58.100 0.041 0.000 1.179 96 Y CB 1.605 40.077 38.460 0.020 0.000 1.201 96 Y HN 0.560 nan 8.280 nan 0.000 0.483 97 V N 7.781 127.326 119.914 -0.615 0.000 2.483 97 V HA 0.736 4.856 4.120 -0.001 0.000 0.297 97 V C 0.143 175.805 176.094 -0.719 0.000 1.027 97 V CA 0.075 62.084 62.300 -0.484 0.000 0.855 97 V CB 0.888 32.613 31.823 -0.163 0.000 0.995 97 V HN 1.094 nan 8.190 nan 0.000 0.424 98 G N 4.058 112.508 108.800 -0.584 0.000 2.504 98 G HA2 0.747 4.706 3.960 -0.001 0.000 0.257 98 G HA3 0.747 4.706 3.960 -0.001 0.000 0.257 98 G C 0.536 175.389 174.900 -0.078 0.000 1.451 98 G CA 0.146 45.081 45.100 -0.276 0.000 1.059 98 G HN 2.071 nan 8.290 nan 0.000 0.550 99 G N -2.194 106.611 108.800 0.009 0.000 2.500 99 G HA2 0.321 4.281 3.960 -0.001 0.000 0.209 99 G HA3 0.321 4.281 3.960 -0.001 0.000 0.209 99 G C 1.129 176.046 174.900 0.027 0.000 1.283 99 G CA 0.865 45.975 45.100 0.018 0.000 0.960 99 G HN 1.699 nan 8.290 nan 0.000 0.528 100 A N -0.307 122.527 122.820 0.023 0.000 1.859 100 A HA 0.141 4.461 4.320 -0.001 0.000 0.217 100 A C 1.453 179.056 177.584 0.031 0.000 1.198 100 A CA 2.519 54.571 52.037 0.025 0.000 0.629 100 A CB -0.351 18.661 19.000 0.021 0.000 0.830 100 A HN 0.882 nan 8.150 nan 0.000 0.446 101 E N -0.026 120.197 120.200 0.037 0.000 2.561 101 E HA 0.517 4.866 4.350 -0.001 0.000 0.225 101 E C -0.464 176.182 176.600 0.077 0.000 1.035 101 E CA -0.496 55.939 56.400 0.057 0.000 0.904 101 E CB 0.558 30.292 29.700 0.057 0.000 1.291 101 E HN 0.570 nan 8.360 nan 0.000 0.444 102 A N 3.719 126.594 122.820 0.092 0.000 2.498 102 A HA 0.345 4.664 4.320 -0.001 0.000 0.239 102 A C 0.243 178.011 177.584 0.307 0.000 1.068 102 A CA 0.159 52.271 52.037 0.126 0.000 0.766 102 A CB 0.255 19.378 19.000 0.205 0.000 1.003 102 A HN 0.727 nan 8.150 nan 0.000 0.497 103 R N 0.560 121.211 120.500 0.250 0.000 2.733 103 R HA 0.727 5.067 4.340 -0.001 0.000 0.272 103 R C -1.904 174.471 176.300 0.125 0.000 1.029 103 R CA -0.907 55.408 56.100 0.358 0.000 0.888 103 R CB 1.096 31.547 30.300 0.251 0.000 1.251 103 R HN 0.428 nan 8.270 nan 0.000 0.464 104 I N 1.925 122.558 120.570 0.105 0.000 2.410 104 I HA 0.319 4.489 4.170 -0.001 0.000 0.286 104 I C -0.950 175.341 176.117 0.290 0.000 1.009 104 I CA -1.070 60.279 61.300 0.082 0.000 1.111 104 I CB 1.924 39.825 38.000 -0.166 0.000 1.262 104 I HN 0.462 nan 8.210 nan 0.000 0.443 105 N N 4.927 123.764 118.700 0.229 0.000 2.426 105 N HA 0.496 5.236 4.740 -0.001 0.000 0.275 105 N C -0.349 175.319 175.510 0.263 0.000 1.019 105 N CA -0.212 52.982 53.050 0.240 0.000 0.941 105 N CB 2.121 40.698 38.487 0.149 0.000 1.123 105 N HN 0.652 nan 8.380 nan 0.000 0.486 106 T N -1.146 113.606 114.554 0.331 0.000 2.883 106 T HA 0.495 4.844 4.350 -0.001 0.000 0.296 106 T C -0.852 174.001 174.700 0.255 0.000 1.117 106 T CA -0.911 61.378 62.100 0.315 0.000 1.006 106 T CB 2.174 71.338 68.868 0.494 0.000 1.191 106 T HN 0.250 nan 8.240 nan 0.000 0.508 107 Q N 1.029 120.916 119.800 0.145 0.000 2.375 107 Q HA 0.462 4.801 4.340 -0.001 0.000 0.271 107 Q C -1.155 174.833 176.000 -0.019 0.000 1.074 107 Q CA -0.833 54.965 55.803 -0.009 0.000 0.808 107 Q CB 2.755 31.461 28.738 -0.054 0.000 1.327 107 Q HN 0.886 nan 8.270 nan 0.000 0.441 108 W N 2.067 123.253 121.300 -0.189 0.000 2.882 108 W HA 0.745 5.405 4.660 -0.001 0.000 0.345 108 W C -1.916 174.394 176.519 -0.347 0.000 1.125 108 W CA -1.075 56.005 57.345 -0.442 0.000 1.167 108 W CB 0.864 29.776 29.460 -0.914 0.000 1.431 108 W HN 0.411 nan 8.180 nan 0.000 0.543 109 L N 3.650 124.902 121.223 0.048 0.000 2.381 109 L HA 0.430 4.770 4.340 -0.001 0.000 0.274 109 L C -0.923 175.971 176.870 0.040 0.000 0.988 109 L CA -1.034 53.839 54.840 0.055 0.000 0.824 109 L CB 1.927 43.959 42.059 -0.045 0.000 1.263 109 L HN 0.311 nan 8.230 nan 0.000 0.410 110 L N 3.149 124.449 121.223 0.128 0.000 2.318 110 L HA 0.555 4.894 4.340 -0.001 0.000 0.277 110 L C -0.469 176.410 176.870 0.015 0.000 1.008 110 L CA 0.279 55.117 54.840 -0.003 0.000 0.846 110 L CB 1.534 43.543 42.059 -0.083 0.000 1.220 110 L HN 0.451 nan 8.230 nan 0.000 0.423 111 T N 3.068 117.624 114.554 0.004 0.000 2.794 111 T HA 0.576 4.926 4.350 -0.001 0.000 0.280 111 T C -0.089 174.629 174.700 0.029 0.000 0.987 111 T CA -0.365 61.742 62.100 0.012 0.000 0.993 111 T CB 1.173 70.044 68.868 0.005 0.000 0.939 111 T HN 0.646 nan 8.240 nan 0.000 0.449 112 S N 1.408 117.124 115.700 0.026 0.000 2.565 112 S HA 0.642 5.111 4.470 -0.001 0.000 0.290 112 S C 0.728 175.353 174.600 0.041 0.000 1.150 112 S CA -0.901 57.324 58.200 0.042 0.000 1.058 112 S CB 1.405 64.622 63.200 0.027 0.000 1.032 112 S HN 0.906 nan 8.310 nan 0.000 0.510 113 G N 1.860 110.696 108.800 0.060 0.000 2.365 113 G HA2 0.456 4.416 3.960 -0.001 0.000 0.249 113 G HA3 0.456 4.416 3.960 -0.001 0.000 0.249 113 G C 0.094 175.002 174.900 0.013 0.000 1.288 113 G CA -0.160 44.959 45.100 0.032 0.000 0.887 113 G HN 0.722 nan 8.290 nan 0.000 0.524 114 T N -1.273 113.282 114.554 0.002 0.000 2.838 114 T HA 0.744 5.093 4.350 -0.001 0.000 0.292 114 T C 0.461 175.156 174.700 -0.010 0.000 1.113 114 T CA -0.162 61.936 62.100 -0.003 0.000 1.008 114 T CB 1.433 70.301 68.868 -0.000 0.000 1.259 114 T HN 0.815 nan 8.240 nan 0.000 0.520 115 T N -2.264 112.284 114.554 -0.010 0.000 2.816 115 T HA 0.586 4.935 4.350 -0.001 0.000 0.282 115 T C 1.676 176.371 174.700 -0.008 0.000 0.993 115 T CA 0.218 62.311 62.100 -0.011 0.000 0.994 115 T CB 0.087 68.949 68.868 -0.010 0.000 1.025 115 T HN 1.027 nan 8.240 nan 0.000 0.529 116 E N 0.162 120.357 120.200 -0.008 0.000 2.150 116 E HA 0.064 4.414 4.350 -0.001 0.000 0.193 116 E C 2.404 179.001 176.600 -0.006 0.000 0.985 116 E CA 1.523 57.919 56.400 -0.006 0.000 0.814 116 E CB -1.233 28.463 29.700 -0.006 0.000 0.752 116 E HN 0.951 nan 8.360 nan 0.000 0.466 117 A N 1.026 123.842 122.820 -0.006 0.000 2.015 117 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 117 A C 1.786 179.367 177.584 -0.005 0.000 1.163 117 A CA 1.423 53.457 52.037 -0.006 0.000 0.646 117 A CB -0.053 18.944 19.000 -0.005 0.000 0.806 117 A HN 0.419 nan 8.150 nan 0.000 0.448 118 N N -0.252 118.445 118.700 -0.005 0.000 2.235 118 N HA 0.251 4.990 4.740 -0.001 0.000 0.209 118 N C 1.404 176.911 175.510 -0.004 0.000 1.122 118 N CA 0.717 53.764 53.050 -0.005 0.000 0.845 118 N CB 0.112 38.597 38.487 -0.004 0.000 1.004 118 N HN 0.414 nan 8.380 nan 0.000 0.499 119 A N 1.973 124.790 122.820 -0.005 0.000 1.958 119 A HA -0.278 4.042 4.320 -0.001 0.000 0.221 119 A C 2.171 179.751 177.584 -0.006 0.000 1.178 119 A CA 1.929 53.963 52.037 -0.005 0.000 0.642 119 A CB -0.463 18.533 19.000 -0.006 0.000 0.816 119 A HN 0.504 nan 8.150 nan 0.000 0.453 120 K N -0.151 120.245 120.400 -0.007 0.000 2.280 120 K HA -0.104 4.215 4.320 -0.001 0.000 0.202 120 K C 1.237 177.832 176.600 -0.008 0.000 1.047 120 K CA 1.788 58.070 56.287 -0.009 0.000 0.942 120 K CB -0.166 32.328 32.500 -0.009 0.000 0.739 120 K HN 0.394 nan 8.250 nan 0.000 0.457 121 K N 0.942 121.339 120.400 -0.006 0.000 2.410 121 K HA 0.063 4.383 4.320 -0.001 0.000 0.200 121 K C 1.526 178.124 176.600 -0.002 0.000 1.023 121 K CA 0.444 56.728 56.287 -0.004 0.000 1.149 121 K CB 0.709 33.207 32.500 -0.004 0.000 0.859 121 K HN 0.313 nan 8.250 nan 0.000 0.514 122 S N -0.316 115.383 115.700 -0.002 0.000 2.414 122 S HA -0.022 4.447 4.470 -0.001 0.000 0.227 122 S C 0.852 175.454 174.600 0.004 0.000 1.022 122 S CA 0.341 58.542 58.200 0.001 0.000 0.958 122 S CB 0.107 63.308 63.200 0.001 0.000 0.797 122 S HN -0.027 nan 8.310 nan 0.000 0.493 123 T N 2.404 116.959 114.554 0.000 0.000 2.847 123 T HA 0.588 4.938 4.350 -0.001 0.000 0.291 123 T C -0.708 173.998 174.700 0.009 0.000 0.998 123 T CA -0.580 61.523 62.100 0.005 0.000 0.967 123 T CB 1.421 70.284 68.868 -0.008 0.000 0.954 123 T HN 0.200 nan 8.240 nan 0.000 0.441 124 L N 2.834 124.087 121.223 0.050 0.000 2.379 124 L HA 0.793 5.133 4.340 -0.001 0.000 0.269 124 L C -0.069 176.820 176.870 0.032 0.000 1.084 124 L CA -0.945 53.939 54.840 0.072 0.000 0.802 124 L CB 1.476 43.645 42.059 0.183 0.000 1.175 124 L HN 0.323 nan 8.230 nan 0.000 0.448 125 V N 1.208 121.004 119.914 -0.197 0.000 2.823 125 V HA 0.980 5.100 4.120 -0.001 0.000 0.312 125 V C -0.171 175.278 176.094 -1.075 0.000 1.072 125 V CA 0.153 62.146 62.300 -0.513 0.000 0.937 125 V CB 1.803 33.444 31.823 -0.304 0.000 1.013 125 V HN 0.868 nan 8.190 nan 0.000 0.430 126 G N 3.770 111.455 108.800 -1.859 0.000 2.634 126 G HA2 0.687 4.646 3.960 -0.001 0.000 0.309 126 G HA3 0.687 4.646 3.960 -0.001 0.000 0.309 126 G C -1.622 172.438 174.900 -1.400 0.000 1.299 126 G CA -0.152 43.849 45.100 -1.833 0.000 0.798 126 G HN 1.574 nan 8.290 nan 0.000 0.490 127 H N -1.468 117.181 119.070 -0.702 0.000 2.974 127 H HA 0.776 5.331 4.556 -0.001 0.000 0.366 127 H C -2.027 173.423 175.328 0.202 0.000 1.155 127 H CA -0.953 54.975 56.048 -0.199 0.000 1.186 127 H CB 2.432 32.118 29.762 -0.127 0.000 1.799 127 H HN 0.306 nan 8.280 nan 0.000 0.541 128 D N 1.833 122.479 120.400 0.410 0.000 2.619 128 D HA 0.413 5.053 4.640 -0.001 0.000 0.241 128 D C -0.652 175.764 176.300 0.194 0.000 1.087 128 D CA -0.484 53.683 54.000 0.278 0.000 0.851 128 D CB 2.423 43.436 40.800 0.356 0.000 1.474 128 D HN 0.655 nan 8.370 nan 0.000 0.478 129 T N 1.661 116.223 114.554 0.014 0.000 2.792 129 T HA 0.528 4.877 4.350 -0.001 0.000 0.280 129 T C -0.535 174.155 174.700 -0.017 0.000 0.990 129 T CA -0.481 61.690 62.100 0.118 0.000 0.960 129 T CB 0.368 69.328 68.868 0.153 0.000 0.939 129 T HN 0.058 nan 8.240 nan 0.000 0.439 130 F N 2.082 122.192 119.950 0.266 0.000 2.480 130 F HA 0.703 5.230 4.527 -0.001 0.000 0.329 130 F C 1.026 177.126 175.800 0.501 0.000 1.091 130 F CA -0.732 57.479 58.000 0.353 0.000 0.972 130 F CB 2.032 41.204 39.000 0.287 0.000 1.150 130 F HN 0.574 nan 8.300 nan 0.000 0.467 131 T N -1.992 113.026 114.554 0.773 0.000 2.883 131 T HA 0.403 4.753 4.350 -0.001 0.000 0.296 131 T C 0.066 175.062 174.700 0.494 0.000 1.117 131 T CA -1.061 61.434 62.100 0.659 0.000 1.006 131 T CB 1.997 71.076 68.868 0.351 0.000 1.191 131 T HN 0.590 nan 8.240 nan 0.000 0.508 132 K N 0.496 120.934 120.400 0.064 0.000 2.487 132 K HA 0.275 4.595 4.320 -0.001 0.000 0.192 132 K C 0.592 177.273 176.600 0.136 0.000 1.027 132 K CA -0.067 56.136 56.287 -0.140 0.000 1.054 132 K CB -0.026 32.179 32.500 -0.490 0.000 0.824 132 K HN 0.370 nan 8.250 nan 0.000 0.510 133 V N 0.000 120.020 119.914 0.176 0.000 2.409 133 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 133 V CA 0.000 62.349 62.300 0.082 0.000 1.235 133 V CB 0.000 31.854 31.823 0.052 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556