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 2vzr_1_A DATA FIRST_RESID 3 DATA SEQUENCE PVDYQAEDAT IVQGAVESNH AGYTGTGFVN YDNVAGSSVE WTVTVPSAGT DATA SEQUENCE YDVVVRYANG TTTSRPLDFS VNGSISASGV AFGSTGTWPA WTTKTVRVTL DATA SEQUENCE AAGVNKIKAV ATTANGGPNV DKITL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.292 177.300 -0.013 0.000 1.155 3 P CA 0.000 63.117 63.100 0.029 0.000 0.800 3 P CB 0.000 31.712 31.700 0.020 0.000 0.726 4 V N 1.456 121.352 119.914 -0.031 0.000 2.513 4 V HA 0.407 4.529 4.120 0.003 0.000 0.299 4 V C -0.123 175.814 176.094 -0.261 0.000 1.035 4 V CA -0.315 61.873 62.300 -0.186 0.000 0.889 4 V CB 2.139 33.788 31.823 -0.289 0.000 0.988 4 V HN 0.380 nan 8.190 nan 0.000 0.440 5 D N 3.123 123.354 120.400 -0.281 0.000 2.264 5 D HA 0.354 4.995 4.640 0.003 0.000 0.250 5 D C -1.008 175.097 176.300 -0.325 0.000 1.113 5 D CA 0.205 54.095 54.000 -0.183 0.000 0.871 5 D CB 1.307 42.060 40.800 -0.079 0.000 1.167 5 D HN 0.475 nan 8.370 nan 0.000 0.447 6 Y N 1.683 122.011 120.300 0.046 0.000 2.447 6 Y HA 0.110 4.661 4.550 0.003 0.000 0.325 6 Y C 0.557 176.630 175.900 0.289 0.000 0.976 6 Y CA -0.989 57.200 58.100 0.149 0.000 1.280 6 Y CB 0.993 39.536 38.460 0.139 0.000 1.104 6 Y HN 0.004 nan 8.280 nan 0.000 0.486 7 Q N 1.740 121.749 119.800 0.348 0.000 2.300 7 Q HA 0.118 4.459 4.340 0.003 0.000 0.280 7 Q C 1.088 177.337 176.000 0.416 0.000 1.033 7 Q CA 0.349 56.344 55.803 0.321 0.000 0.903 7 Q CB 1.473 30.310 28.738 0.166 0.000 1.195 7 Q HN 0.941 nan 8.270 nan 0.000 0.386 8 A N 4.015 127.109 122.820 0.456 0.000 1.902 8 A HA -0.210 4.112 4.320 0.003 0.000 0.217 8 A C 1.641 179.206 177.584 -0.032 0.000 1.181 8 A CA 1.659 53.843 52.037 0.245 0.000 0.623 8 A CB -0.246 18.977 19.000 0.372 0.000 0.818 8 A HN 0.803 nan 8.150 nan 0.000 0.443 9 E N 0.020 120.235 120.200 0.025 0.000 2.401 9 E HA -0.181 4.171 4.350 0.003 0.000 0.199 9 E C -0.025 176.538 176.600 -0.062 0.000 1.023 9 E CA 1.271 57.638 56.400 -0.054 0.000 0.859 9 E CB -0.374 29.284 29.700 -0.070 0.000 0.780 9 E HN 0.567 nan 8.360 nan 0.000 0.523 10 D N 0.708 121.095 120.400 -0.021 0.000 2.369 10 D HA 0.243 4.884 4.640 0.003 0.000 0.211 10 D C 0.552 176.819 176.300 -0.054 0.000 1.077 10 D CA 0.261 54.254 54.000 -0.011 0.000 0.842 10 D CB 0.658 41.492 40.800 0.056 0.000 0.947 10 D HN 0.243 nan 8.370 nan 0.000 0.509 11 A N 0.122 122.841 122.820 -0.168 0.000 2.247 11 A HA 0.526 4.848 4.320 0.003 0.000 0.313 11 A C 0.322 177.739 177.584 -0.278 0.000 1.109 11 A CA -0.310 51.549 52.037 -0.298 0.000 0.890 11 A CB 0.413 18.951 19.000 -0.770 0.000 1.239 11 A HN -0.038 nan 8.150 nan 0.000 0.506 12 T N 1.183 115.565 114.554 -0.285 0.000 2.737 12 T HA 0.446 4.798 4.350 0.003 0.000 0.296 12 T C -0.248 174.273 174.700 -0.299 0.000 0.922 12 T CA 0.726 62.686 62.100 -0.234 0.000 1.079 12 T CB -0.531 68.235 68.868 -0.169 0.000 0.892 12 T HN 0.332 nan 8.240 nan 0.000 0.514 13 I N 3.616 124.030 120.570 -0.259 0.000 2.378 13 I HA 0.420 4.592 4.170 0.003 0.000 0.291 13 I C -0.404 175.571 176.117 -0.237 0.000 0.992 13 I CA -0.928 60.195 61.300 -0.295 0.000 1.154 13 I CB 1.784 39.623 38.000 -0.268 0.000 1.315 13 I HN 0.254 nan 8.210 nan 0.000 0.448 14 V N 5.863 125.620 119.914 -0.261 0.000 2.448 14 V HA 0.260 4.381 4.120 0.003 0.000 0.295 14 V C -0.130 175.846 176.094 -0.196 0.000 1.025 14 V CA -0.566 61.619 62.300 -0.191 0.000 0.859 14 V CB 1.332 33.062 31.823 -0.156 0.000 0.988 14 V HN 0.868 nan 8.190 nan 0.000 0.431 15 Q N 2.224 121.940 119.800 -0.139 0.000 2.447 15 Q HA -0.184 4.158 4.340 0.003 0.000 0.348 15 Q C 0.384 176.303 176.000 -0.135 0.000 1.421 15 Q CA 0.893 56.631 55.803 -0.109 0.000 0.978 15 Q CB -1.001 27.694 28.738 -0.071 0.000 1.191 15 Q HN 1.108 nan 8.270 nan 0.000 0.371 16 G N -1.101 107.608 108.800 -0.152 0.000 2.600 16 G HA2 0.841 4.803 3.960 0.003 0.000 0.293 16 G HA3 0.841 4.803 3.960 0.003 0.000 0.293 16 G C -1.890 172.936 174.900 -0.124 0.000 1.408 16 G CA -0.154 44.856 45.100 -0.149 0.000 0.782 16 G HN 0.584 nan 8.290 nan 0.000 0.482 17 A N -0.643 122.114 122.820 -0.105 0.000 2.488 17 A HA 0.693 5.015 4.320 0.003 0.000 0.298 17 A C -0.752 176.743 177.584 -0.148 0.000 1.044 17 A CA -0.485 51.481 52.037 -0.117 0.000 0.693 17 A CB 1.781 20.721 19.000 -0.100 0.000 1.272 17 A HN 1.406 nan 8.150 nan 0.000 0.402 18 V N 2.858 122.662 119.914 -0.182 0.000 2.479 18 V HA 0.258 4.380 4.120 0.003 0.000 0.281 18 V C 0.287 176.162 176.094 -0.365 0.000 1.031 18 V CA 0.602 62.745 62.300 -0.260 0.000 1.038 18 V CB 0.148 31.842 31.823 -0.215 0.000 0.981 18 V HN 0.931 nan 8.190 nan 0.000 0.478 19 E N 2.869 122.680 120.200 -0.649 0.000 2.410 19 E HA 0.644 4.996 4.350 0.003 0.000 0.269 19 E C -0.364 175.493 176.600 -1.238 0.000 0.937 19 E CA -0.428 55.517 56.400 -0.758 0.000 0.793 19 E CB 2.205 31.576 29.700 -0.548 0.000 1.314 19 E HN 0.638 nan 8.360 nan 0.000 0.447 20 S N -0.508 114.760 115.700 -0.720 0.000 3.088 20 S HA 0.022 4.494 4.470 0.003 0.000 0.249 20 S C 0.247 174.916 174.600 0.116 0.000 0.877 20 S CA -0.592 57.318 58.200 -0.484 0.000 1.184 20 S CB -0.416 62.533 63.200 -0.418 0.000 1.170 20 S HN 0.560 nan 8.310 nan 0.000 0.603 21 N N 1.096 119.866 118.700 0.117 0.000 2.336 21 N HA 0.026 4.768 4.740 0.003 0.000 0.189 21 N C -0.411 175.101 175.510 0.003 0.000 1.113 21 N CA 0.086 53.152 53.050 0.026 0.000 0.858 21 N CB -0.306 38.082 38.487 -0.165 0.000 0.970 21 N HN 0.491 nan 8.380 nan 0.000 0.471 22 H N 0.429 119.842 119.070 0.572 0.000 2.529 22 H HA 0.558 5.116 4.556 0.003 0.000 0.348 22 H C -0.222 175.458 175.328 0.586 0.000 1.079 22 H CA -1.079 55.222 56.048 0.421 0.000 1.198 22 H CB 1.977 31.864 29.762 0.209 0.000 1.521 22 H HN 0.180 nan 8.280 nan 0.000 0.514 23 A N 1.146 124.261 122.820 0.492 0.000 2.366 23 A HA 0.475 4.797 4.320 0.003 0.000 0.249 23 A C 1.332 179.173 177.584 0.429 0.000 1.084 23 A CA 0.634 52.868 52.037 0.330 0.000 0.794 23 A CB -0.231 18.878 19.000 0.181 0.000 1.034 23 A HN 1.044 nan 8.150 nan 0.000 0.491 24 G N -1.092 107.769 108.800 0.102 0.000 2.195 24 G HA2 -0.192 3.770 3.960 0.003 0.000 0.224 24 G HA3 -0.192 3.770 3.960 0.003 0.000 0.224 24 G C 0.161 174.881 174.900 -0.299 0.000 0.990 24 G CA 0.381 45.535 45.100 0.089 0.000 0.639 24 G HN 1.929 nan 8.290 nan 0.000 0.514 25 Y N 2.042 122.236 120.300 -0.177 0.000 2.426 25 Y HA 0.577 5.129 4.550 0.003 0.000 0.344 25 Y C 0.873 176.634 175.900 -0.231 0.000 1.256 25 Y CA -0.237 57.568 58.100 -0.493 0.000 1.451 25 Y CB 0.071 38.519 38.460 -0.020 0.000 1.342 25 Y HN 0.440 nan 8.280 nan 0.000 0.600 26 T N -0.939 113.585 114.554 -0.049 0.000 2.948 26 T HA 0.724 5.076 4.350 0.003 0.000 0.285 26 T C 0.615 175.406 174.700 0.151 0.000 1.019 26 T CA -0.257 61.851 62.100 0.014 0.000 1.013 26 T CB 1.017 69.859 68.868 -0.043 0.000 1.117 26 T HN 1.849 nan 8.240 nan 0.000 0.533 27 G N 0.959 109.823 108.800 0.106 0.000 2.569 27 G HA2 -0.272 3.690 3.960 0.003 0.000 0.259 27 G HA3 -0.272 3.690 3.960 0.003 0.000 0.259 27 G C 0.799 175.808 174.900 0.181 0.000 1.263 27 G CA 0.990 46.157 45.100 0.113 0.000 0.928 27 G HN 1.903 nan 8.290 nan 0.000 0.572 28 T N -1.515 113.104 114.554 0.109 0.000 3.086 28 T HA 0.573 4.925 4.350 0.003 0.000 0.250 28 T C 1.324 175.970 174.700 -0.089 0.000 1.074 28 T CA 1.328 63.478 62.100 0.083 0.000 0.988 28 T CB 0.413 69.288 68.868 0.012 0.000 0.988 28 T HN 2.400 nan 8.240 nan 0.000 0.530 29 G N 1.052 109.717 108.800 -0.224 0.000 2.435 29 G HA2 0.493 4.454 3.960 0.003 0.000 0.228 29 G HA3 0.493 4.454 3.960 0.003 0.000 0.228 29 G C -1.829 172.889 174.900 -0.303 0.000 1.198 29 G CA -0.573 44.085 45.100 -0.736 0.000 0.948 29 G HN 0.548 nan 8.290 nan 0.000 0.487 30 F N -1.764 118.056 119.950 -0.217 0.000 2.711 30 F HA 0.800 5.329 4.527 0.003 0.000 0.313 30 F C -0.876 174.959 175.800 0.059 0.000 1.141 30 F CA -1.530 56.483 58.000 0.023 0.000 0.941 30 F CB 1.435 40.585 39.000 0.250 0.000 1.349 30 F HN 0.409 nan 8.300 nan 0.000 0.464 31 V N 2.286 122.425 119.914 0.375 0.000 2.383 31 V HA 0.289 4.411 4.120 0.003 0.000 0.275 31 V C -0.498 175.873 176.094 0.461 0.000 1.036 31 V CA -0.534 61.909 62.300 0.239 0.000 0.889 31 V CB 0.991 32.868 31.823 0.089 0.000 0.985 31 V HN 0.715 nan 8.190 nan 0.000 0.459 32 N N 4.534 123.413 118.700 0.298 0.000 2.437 32 N HA 0.181 4.923 4.740 0.003 0.000 0.243 32 N C -0.819 174.824 175.510 0.222 0.000 1.041 32 N CA -0.289 52.940 53.050 0.299 0.000 0.940 32 N CB 0.269 38.861 38.487 0.175 0.000 1.133 32 N HN 0.452 nan 8.380 nan 0.000 0.506 33 Y N 1.677 122.013 120.300 0.060 0.000 2.511 33 Y HA 0.017 4.568 4.550 0.003 0.000 0.332 33 Y C 0.864 176.765 175.900 0.002 0.000 1.177 33 Y CA 0.106 58.215 58.100 0.015 0.000 1.422 33 Y CB 0.297 38.767 38.460 0.017 0.000 1.271 33 Y HN 0.437 nan 8.280 nan 0.000 0.550 34 D N 1.866 122.322 120.400 0.094 0.000 2.423 34 D HA -0.078 4.564 4.640 0.003 0.000 0.238 34 D C 0.003 176.359 176.300 0.093 0.000 1.142 34 D CA 0.240 54.276 54.000 0.060 0.000 0.884 34 D CB 0.373 41.180 40.800 0.012 0.000 1.199 34 D HN 0.511 nan 8.370 nan 0.000 0.438 35 N N 0.988 119.727 118.700 0.066 0.000 3.050 35 N HA 0.153 4.895 4.740 0.003 0.000 0.289 35 N C -0.582 174.961 175.510 0.056 0.000 1.209 35 N CA -0.173 52.919 53.050 0.069 0.000 1.154 35 N CB 0.277 38.800 38.487 0.060 0.000 1.444 35 N HN 0.166 nan 8.380 nan 0.000 0.529 36 V N -2.347 117.605 119.914 0.062 0.000 3.114 36 V HA 0.740 4.862 4.120 0.003 0.000 0.308 36 V C -0.117 176.011 176.094 0.057 0.000 1.168 36 V CA -1.398 60.930 62.300 0.047 0.000 1.015 36 V CB 1.331 33.172 31.823 0.030 0.000 1.050 36 V HN 0.210 nan 8.190 nan 0.000 0.433 37 A N 1.257 124.103 122.820 0.044 0.000 2.462 37 A HA 0.669 4.991 4.320 0.003 0.000 0.243 37 A C 1.445 179.052 177.584 0.039 0.000 1.076 37 A CA 0.711 52.775 52.037 0.045 0.000 0.773 37 A CB -0.141 18.880 19.000 0.035 0.000 1.010 37 A HN 2.890 nan 8.150 nan 0.000 0.493 38 G N 0.975 109.802 108.800 0.044 0.000 2.218 38 G HA2 -0.158 3.804 3.960 0.003 0.000 0.216 38 G HA3 -0.158 3.804 3.960 0.003 0.000 0.216 38 G C 0.539 175.444 174.900 0.009 0.000 0.994 38 G CA 0.413 45.526 45.100 0.022 0.000 0.637 38 G HN 1.986 nan 8.290 nan 0.000 0.505 39 S N 0.459 116.184 115.700 0.042 0.000 2.560 39 S HA 0.605 5.077 4.470 0.003 0.000 0.284 39 S C 0.267 174.823 174.600 -0.073 0.000 1.327 39 S CA 0.778 58.966 58.200 -0.019 0.000 1.055 39 S CB 1.690 64.937 63.200 0.078 0.000 0.868 39 S HN 2.038 nan 8.310 nan 0.000 0.506 40 S N 0.688 116.180 115.700 -0.347 0.000 2.556 40 S HA 0.705 5.177 4.470 0.003 0.000 0.271 40 S C -1.134 173.128 174.600 -0.562 0.000 1.135 40 S CA -0.912 57.089 58.200 -0.331 0.000 0.858 40 S CB 1.211 64.316 63.200 -0.158 0.000 1.114 40 S HN 0.767 nan 8.310 nan 0.000 0.468 41 V N 1.352 120.978 119.914 -0.480 0.000 2.604 41 V HA 0.648 4.770 4.120 0.003 0.000 0.305 41 V C -0.501 175.257 176.094 -0.559 0.000 1.043 41 V CA -0.499 61.419 62.300 -0.637 0.000 0.888 41 V CB 1.582 32.878 31.823 -0.879 0.000 0.995 41 V HN 1.021 nan 8.190 nan 0.000 0.429 42 E N 4.173 124.060 120.200 -0.522 0.000 2.182 42 E HA 0.300 4.652 4.350 0.003 0.000 0.258 42 E C -1.427 175.024 176.600 -0.250 0.000 0.879 42 E CA -0.553 55.700 56.400 -0.245 0.000 0.754 42 E CB 1.057 30.681 29.700 -0.125 0.000 1.162 42 E HN 0.662 nan 8.360 nan 0.000 0.419 43 W N 2.805 124.082 121.300 -0.037 0.000 2.376 43 W HA 0.268 4.930 4.660 0.003 0.000 0.322 43 W C -0.223 176.228 176.519 -0.114 0.000 1.160 43 W CA -0.733 56.575 57.345 -0.061 0.000 1.218 43 W CB 2.026 31.440 29.460 -0.078 0.000 1.205 43 W HN 0.370 nan 8.180 nan 0.000 0.559 44 T N 3.035 117.643 114.554 0.090 0.000 2.743 44 T HA 0.353 4.704 4.350 0.003 0.000 0.292 44 T C 0.023 174.639 174.700 -0.139 0.000 0.972 44 T CA -0.416 61.682 62.100 -0.003 0.000 0.967 44 T CB 0.852 69.733 68.868 0.022 0.000 0.926 44 T HN 0.275 nan 8.240 nan 0.000 0.459 45 V N 1.473 121.230 119.914 -0.262 0.000 3.046 45 V HA 0.934 5.056 4.120 0.003 0.000 0.316 45 V C -0.395 175.596 176.094 -0.172 0.000 1.104 45 V CA -0.798 61.183 62.300 -0.532 0.000 1.006 45 V CB 2.231 33.579 31.823 -0.791 0.000 1.058 45 V HN 0.730 nan 8.190 nan 0.000 0.440 46 T N 2.501 117.039 114.554 -0.027 0.000 2.881 46 T HA 0.734 5.086 4.350 0.003 0.000 0.290 46 T C -0.437 174.250 174.700 -0.022 0.000 1.000 46 T CA -0.379 61.721 62.100 -0.000 0.000 0.978 46 T CB 1.385 70.288 68.868 0.059 0.000 0.997 46 T HN 1.453 nan 8.240 nan 0.000 0.443 47 V N 1.249 121.109 119.914 -0.091 0.000 2.914 47 V HA 0.727 4.849 4.120 0.003 0.000 0.314 47 V C -2.269 173.829 176.094 0.007 0.000 1.084 47 V CA -2.460 59.769 62.300 -0.118 0.000 0.963 47 V CB 2.126 33.655 31.823 -0.490 0.000 1.025 47 V HN 0.540 nan 8.190 nan 0.000 0.432 48 P HA 0.178 nan 4.420 nan 0.000 0.235 48 P C 0.298 177.661 177.300 0.105 0.000 1.177 48 P CA 0.418 63.571 63.100 0.087 0.000 0.785 48 P CB 0.519 32.275 31.700 0.092 0.000 0.885 49 S N -0.910 114.895 115.700 0.174 0.000 2.541 49 S HA 0.633 5.105 4.470 0.003 0.000 0.271 49 S C -0.600 174.132 174.600 0.220 0.000 1.133 49 S CA -0.703 57.592 58.200 0.158 0.000 0.876 49 S CB 1.948 65.221 63.200 0.121 0.000 1.105 49 S HN 0.207 nan 8.310 nan 0.000 0.470 50 A N 1.118 124.021 122.820 0.139 0.000 2.462 50 A HA 0.802 5.124 4.320 0.003 0.000 0.243 50 A C 0.870 178.528 177.584 0.124 0.000 1.076 50 A CA 0.632 52.752 52.037 0.139 0.000 0.773 50 A CB -0.464 18.583 19.000 0.078 0.000 1.010 50 A HN 1.746 nan 8.150 nan 0.000 0.493 51 G N -0.180 108.706 108.800 0.143 0.000 2.362 51 G HA2 0.417 4.379 3.960 0.003 0.000 0.288 51 G HA3 0.417 4.379 3.960 0.003 0.000 0.288 51 G C -0.703 174.224 174.900 0.045 0.000 1.305 51 G CA -0.205 44.909 45.100 0.024 0.000 0.910 51 G HN 0.988 nan 8.290 nan 0.000 0.518 52 T N 0.926 115.433 114.554 -0.079 0.000 2.767 52 T HA 0.620 4.972 4.350 0.003 0.000 0.288 52 T C -1.064 173.548 174.700 -0.146 0.000 0.963 52 T CA 0.185 62.271 62.100 -0.023 0.000 1.019 52 T CB 0.815 69.667 68.868 -0.026 0.000 0.923 52 T HN 0.377 nan 8.240 nan 0.000 0.468 53 Y N 1.094 121.384 120.300 -0.017 0.000 2.420 53 Y HA 0.316 4.867 4.550 0.002 0.000 0.334 53 Y C 0.530 176.409 175.900 -0.035 0.000 1.094 53 Y CA -1.173 56.916 58.100 -0.018 0.000 1.126 53 Y CB 1.089 39.543 38.460 -0.011 0.000 1.217 53 Y HN 0.515 nan 8.280 nan 0.000 0.462 54 D N 2.483 122.939 120.400 0.094 0.000 2.336 54 D HA 0.195 4.837 4.640 0.003 0.000 0.249 54 D C -0.843 175.487 176.300 0.050 0.000 1.213 54 D CA 0.153 54.175 54.000 0.037 0.000 0.870 54 D CB 1.240 42.047 40.800 0.013 0.000 1.076 54 D HN 0.141 nan 8.370 nan 0.000 0.483 55 V N 3.770 123.680 119.914 -0.007 0.000 2.333 55 V HA 0.116 4.238 4.120 0.003 0.000 0.274 55 V C 0.388 176.457 176.094 -0.042 0.000 1.028 55 V CA -0.735 61.543 62.300 -0.036 0.000 0.851 55 V CB 1.600 33.367 31.823 -0.094 0.000 1.000 55 V HN 0.214 nan 8.190 nan 0.000 0.456 56 V N 6.623 126.536 119.914 -0.002 0.000 2.368 56 V HA 0.254 4.376 4.120 0.003 0.000 0.266 56 V C 0.178 176.310 176.094 0.064 0.000 1.045 56 V CA -0.401 61.921 62.300 0.038 0.000 0.899 56 V CB 1.354 33.206 31.823 0.049 0.000 1.006 56 V HN 0.593 nan 8.190 nan 0.000 0.470 57 V N 6.199 126.202 119.914 0.148 0.000 2.406 57 V HA 0.411 4.533 4.120 0.003 0.000 0.272 57 V C 0.383 176.718 176.094 0.402 0.000 1.043 57 V CA -0.564 61.887 62.300 0.251 0.000 0.915 57 V CB 1.199 33.260 31.823 0.397 0.000 0.988 57 V HN 0.847 nan 8.190 nan 0.000 0.466 58 R N 4.743 125.448 120.500 0.341 0.000 2.255 58 R HA 0.589 4.931 4.340 0.003 0.000 0.326 58 R C -1.190 175.441 176.300 0.552 0.000 0.986 58 R CA -0.424 55.895 56.100 0.366 0.000 0.847 58 R CB 0.917 31.324 30.300 0.178 0.000 1.111 58 R HN 0.810 nan 8.270 nan 0.000 0.452 59 Y N 0.839 121.436 120.300 0.495 0.000 2.655 59 Y HA 0.833 5.385 4.550 0.003 0.000 0.336 59 Y C -1.809 174.266 175.900 0.292 0.000 1.154 59 Y CA -1.228 57.156 58.100 0.473 0.000 1.055 59 Y CB 1.310 39.918 38.460 0.248 0.000 1.295 59 Y HN 0.563 nan 8.280 nan 0.000 0.465 60 A N 1.956 124.772 122.820 -0.007 0.000 2.515 60 A HA 0.680 5.002 4.320 0.003 0.000 0.298 60 A C -1.912 175.625 177.584 -0.078 0.000 1.059 60 A CA -0.752 51.056 52.037 -0.382 0.000 0.698 60 A CB 1.717 20.115 19.000 -1.004 0.000 1.289 60 A HN 0.825 nan 8.150 nan 0.000 0.404 61 N N 0.972 119.459 118.700 -0.355 0.000 2.653 61 N HA 0.309 5.050 4.740 0.003 0.000 0.261 61 N C 0.003 174.894 175.510 -1.031 0.000 1.216 61 N CA 0.296 53.017 53.050 -0.550 0.000 0.784 61 N CB 1.233 39.679 38.487 -0.069 0.000 1.327 61 N HN 0.855 nan 8.380 nan 0.000 0.539 62 G N 1.593 109.024 108.800 -2.282 0.000 3.530 62 G HA2 0.225 4.187 3.960 0.003 0.000 0.269 62 G HA3 0.225 4.187 3.960 0.003 0.000 0.269 62 G C 0.201 174.555 174.900 -0.910 0.000 1.314 62 G CA 0.334 44.364 45.100 -1.784 0.000 1.441 62 G HN 0.581 nan 8.290 nan 0.000 0.595 63 T N -4.570 109.653 114.554 -0.552 0.000 2.865 63 T HA 0.473 4.824 4.350 0.003 0.000 0.294 63 T C 1.121 175.726 174.700 -0.157 0.000 1.119 63 T CA 0.254 62.226 62.100 -0.213 0.000 1.007 63 T CB 1.610 70.445 68.868 -0.056 0.000 1.225 63 T HN 0.081 nan 8.240 nan 0.000 0.515 64 T N -1.586 112.918 114.554 -0.083 0.000 3.129 64 T HA 0.238 4.590 4.350 0.003 0.000 0.251 64 T C 0.535 175.214 174.700 -0.034 0.000 1.117 64 T CA 0.015 62.078 62.100 -0.060 0.000 1.034 64 T CB -0.425 68.418 68.868 -0.042 0.000 0.968 64 T HN 0.661 nan 8.240 nan 0.000 0.526 65 T N 2.609 117.150 114.554 -0.022 0.000 2.771 65 T HA 0.506 4.858 4.350 0.003 0.000 0.281 65 T C 0.030 174.737 174.700 0.011 0.000 0.982 65 T CA -0.500 61.600 62.100 0.001 0.000 0.978 65 T CB 1.561 70.440 68.868 0.017 0.000 0.930 65 T HN 0.317 nan 8.240 nan 0.000 0.447 66 S N 2.951 118.660 115.700 0.016 0.000 2.558 66 S HA 0.130 4.602 4.470 0.003 0.000 0.288 66 S C 0.103 174.736 174.600 0.055 0.000 1.318 66 S CA -0.210 58.011 58.200 0.035 0.000 1.056 66 S CB 0.166 63.378 63.200 0.020 0.000 0.853 66 S HN 0.559 nan 8.310 nan 0.000 0.505 67 R N 4.256 124.809 120.500 0.088 0.000 2.363 67 R HA 0.329 4.671 4.340 0.003 0.000 0.297 67 R C -2.615 173.765 176.300 0.134 0.000 1.208 67 R CA -1.860 54.287 56.100 0.079 0.000 1.121 67 R CB 1.462 31.790 30.300 0.047 0.000 1.124 67 R HN 0.550 nan 8.270 nan 0.000 0.561 68 P HA 0.130 nan 4.420 nan 0.000 0.275 68 P C -0.591 176.802 177.300 0.155 0.000 1.228 68 P CA -0.030 63.176 63.100 0.177 0.000 0.786 68 P CB 1.184 32.945 31.700 0.102 0.000 0.927 69 L N 2.020 123.400 121.223 0.262 0.000 2.381 69 L HA 0.464 4.805 4.340 0.003 0.000 0.268 69 L C -0.044 176.938 176.870 0.186 0.000 0.997 69 L CA -0.864 54.049 54.840 0.120 0.000 0.818 69 L CB 1.881 43.904 42.059 -0.059 0.000 1.310 69 L HN 0.160 nan 8.230 nan 0.000 0.416 70 D N 1.626 122.067 120.400 0.069 0.000 2.232 70 D HA 0.439 5.081 4.640 0.003 0.000 0.242 70 D C -0.862 175.468 176.300 0.048 0.000 1.093 70 D CA 0.149 54.225 54.000 0.127 0.000 0.845 70 D CB 1.199 42.050 40.800 0.083 0.000 1.124 70 D HN 0.031 nan 8.370 nan 0.000 0.467 71 F N 1.208 121.229 119.950 0.117 0.000 2.421 71 F HA 0.415 4.944 4.527 0.003 0.000 0.337 71 F C 0.944 176.798 175.800 0.089 0.000 1.105 71 F CA -0.563 57.509 58.000 0.120 0.000 1.049 71 F CB 1.336 40.405 39.000 0.116 0.000 1.139 71 F HN 0.120 nan 8.300 nan 0.000 0.479 72 S N 1.265 117.097 115.700 0.221 0.000 2.569 72 S HA 0.866 5.338 4.470 0.003 0.000 0.280 72 S C -1.490 173.190 174.600 0.134 0.000 1.111 72 S CA -0.869 57.420 58.200 0.149 0.000 0.887 72 S CB 1.790 65.046 63.200 0.093 0.000 1.095 72 S HN 0.304 nan 8.310 nan 0.000 0.476 73 V N 2.906 122.880 119.914 0.100 0.000 2.407 73 V HA 0.452 4.574 4.120 0.003 0.000 0.291 73 V C -0.235 175.891 176.094 0.053 0.000 1.018 73 V CA -0.919 61.427 62.300 0.078 0.000 0.842 73 V CB 0.943 32.808 31.823 0.070 0.000 0.996 73 V HN 1.055 nan 8.190 nan 0.000 0.426 74 N N 4.655 123.380 118.700 0.042 0.000 2.700 74 N HA -0.256 4.486 4.740 0.003 0.000 0.265 74 N C 1.180 176.706 175.510 0.027 0.000 0.975 74 N CA 1.300 54.366 53.050 0.028 0.000 0.800 74 N CB -0.673 37.826 38.487 0.021 0.000 0.908 74 N HN 1.436 nan 8.380 nan 0.000 0.551 75 G N -2.048 106.770 108.800 0.030 0.000 2.254 75 G HA2 -0.262 3.700 3.960 0.003 0.000 0.225 75 G HA3 -0.262 3.700 3.960 0.003 0.000 0.225 75 G C -0.062 174.858 174.900 0.034 0.000 1.003 75 G CA 0.285 45.401 45.100 0.027 0.000 0.622 75 G HN 0.507 nan 8.290 nan 0.000 0.507 76 S N 0.374 116.099 115.700 0.042 0.000 2.454 76 S HA 0.644 5.115 4.470 0.003 0.000 0.306 76 S C -0.011 174.626 174.600 0.062 0.000 1.100 76 S CA -0.513 57.715 58.200 0.046 0.000 1.087 76 S CB 2.049 65.273 63.200 0.041 0.000 1.019 76 S HN 0.724 nan 8.310 nan 0.000 0.480 77 I N 3.227 123.834 120.570 0.062 0.000 2.821 77 I HA -0.042 4.130 4.170 0.003 0.000 0.294 77 I C 1.041 177.211 176.117 0.088 0.000 1.210 77 I CA 1.148 62.497 61.300 0.081 0.000 1.430 77 I CB 0.531 38.573 38.000 0.070 0.000 1.356 77 I HN 0.686 nan 8.210 nan 0.000 0.563 78 S N 5.389 121.162 115.700 0.123 0.000 2.566 78 S HA 0.537 5.009 4.470 0.003 0.000 0.234 78 S C 0.177 174.836 174.600 0.100 0.000 1.075 78 S CA 0.350 58.616 58.200 0.111 0.000 0.926 78 S CB 0.329 63.611 63.200 0.137 0.000 0.811 78 S HN 0.818 nan 8.310 nan 0.000 0.518 79 A N 1.188 124.103 122.820 0.159 0.000 2.465 79 A HA 0.704 5.026 4.320 0.003 0.000 0.292 79 A C -0.714 176.988 177.584 0.196 0.000 1.041 79 A CA -0.457 51.662 52.037 0.136 0.000 0.718 79 A CB 1.634 20.676 19.000 0.071 0.000 1.266 79 A HN 0.100 nan 8.150 nan 0.000 0.403 80 S N 1.699 117.474 115.700 0.126 0.000 2.449 80 S HA 0.578 5.050 4.470 0.003 0.000 0.310 80 S C 0.786 175.447 174.600 0.101 0.000 1.096 80 S CA 0.717 58.986 58.200 0.115 0.000 1.095 80 S CB 0.761 64.006 63.200 0.075 0.000 1.007 80 S HN 2.639 nan 8.310 nan 0.000 0.474 81 G N 3.141 112.011 108.800 0.116 0.000 2.314 81 G HA2 -0.189 3.773 3.960 0.003 0.000 0.292 81 G HA3 -0.189 3.773 3.960 0.003 0.000 0.292 81 G C -0.080 174.866 174.900 0.077 0.000 1.059 81 G CA 0.135 45.289 45.100 0.090 0.000 0.982 81 G HN 1.122 nan 8.290 nan 0.000 0.505 82 V N 0.467 120.467 119.914 0.144 0.000 2.439 82 V HA 0.539 4.661 4.120 0.003 0.000 0.271 82 V C 1.086 177.158 176.094 -0.036 0.000 1.040 82 V CA 0.028 62.347 62.300 0.033 0.000 1.002 82 V CB 0.861 32.772 31.823 0.146 0.000 1.000 82 V HN 1.153 nan 8.190 nan 0.000 0.477 83 A N 5.711 128.412 122.820 -0.199 0.000 2.331 83 A HA 0.747 5.069 4.320 0.003 0.000 0.283 83 A C -0.695 176.625 177.584 -0.440 0.000 1.142 83 A CA -0.223 51.722 52.037 -0.153 0.000 0.812 83 A CB 0.054 18.992 19.000 -0.103 0.000 1.074 83 A HN 0.659 nan 8.150 nan 0.000 0.497 84 F N 2.240 122.111 119.950 -0.131 0.000 2.359 84 F HA 0.473 5.001 4.527 0.003 0.000 0.369 84 F C 1.102 176.868 175.800 -0.056 0.000 1.084 84 F CA -0.258 57.594 58.000 -0.247 0.000 1.096 84 F CB 1.441 40.161 39.000 -0.467 0.000 1.335 84 F HN 0.736 nan 8.300 nan 0.000 0.457 85 G N 0.629 109.483 108.800 0.091 0.000 2.588 85 G HA2 0.264 4.225 3.960 0.003 0.000 0.281 85 G HA3 0.264 4.225 3.960 0.003 0.000 0.281 85 G C -0.134 174.827 174.900 0.101 0.000 1.236 85 G CA -0.591 44.553 45.100 0.072 0.000 0.969 85 G HN 0.477 nan 8.290 nan 0.000 0.504 86 S N -1.592 114.107 115.700 -0.001 0.000 2.558 86 S HA 0.212 4.684 4.470 0.003 0.000 0.288 86 S C 1.555 176.096 174.600 -0.099 0.000 1.318 86 S CA 0.506 58.653 58.200 -0.087 0.000 1.056 86 S CB 0.460 63.593 63.200 -0.112 0.000 0.853 86 S HN 0.914 nan 8.310 nan 0.000 0.505 87 T N 1.327 115.753 114.554 -0.213 0.000 3.044 87 T HA 0.473 4.825 4.350 0.003 0.000 0.260 87 T C 1.429 175.962 174.700 -0.278 0.000 1.019 87 T CA 0.551 62.501 62.100 -0.249 0.000 0.921 87 T CB -0.020 68.636 68.868 -0.352 0.000 1.053 87 T HN 1.304 nan 8.240 nan 0.000 0.533 88 G N 1.848 110.472 108.800 -0.293 0.000 3.329 88 G HA2 -0.276 3.686 3.960 0.003 0.000 0.220 88 G HA3 -0.276 3.686 3.960 0.003 0.000 0.220 88 G C 0.397 175.087 174.900 -0.350 0.000 1.358 88 G CA 0.672 45.615 45.100 -0.263 0.000 0.856 88 G HN 1.421 nan 8.290 nan 0.000 0.551 89 T N -3.167 111.156 114.554 -0.385 0.000 2.916 89 T HA 0.562 4.914 4.350 0.003 0.000 0.292 89 T C 0.620 174.971 174.700 -0.582 0.000 1.064 89 T CA 0.159 62.006 62.100 -0.422 0.000 1.011 89 T CB 1.741 70.482 68.868 -0.213 0.000 1.152 89 T HN 0.389 nan 8.240 nan 0.000 0.510 90 W N 0.325 121.341 121.300 -0.472 0.000 2.388 90 W HA 0.166 4.827 4.660 0.003 0.000 0.294 90 W C -1.157 174.840 176.519 -0.871 0.000 1.212 90 W CA 0.540 57.418 57.345 -0.779 0.000 1.271 90 W CB -1.434 27.277 29.460 -1.247 0.000 1.126 90 W HN 0.598 nan 8.180 nan 0.000 0.535 91 P HA -0.024 nan 4.420 nan 0.000 0.237 91 P C 0.439 177.552 177.300 -0.312 0.000 1.178 91 P CA 1.117 64.075 63.100 -0.237 0.000 0.766 91 P CB -0.090 31.636 31.700 0.043 0.000 0.876 92 A N -0.166 122.432 122.820 -0.370 0.000 3.063 92 A HA 0.134 4.456 4.320 0.003 0.000 0.263 92 A C -0.442 176.972 177.584 -0.284 0.000 1.736 92 A CA -0.682 51.210 52.037 -0.241 0.000 1.408 92 A CB -1.607 17.261 19.000 -0.219 0.000 1.108 92 A HN 0.108 nan 8.150 nan 0.000 0.621 93 W N 0.992 122.217 121.300 -0.125 0.000 2.257 93 W HA 0.339 5.000 4.660 0.003 0.000 0.337 93 W C 1.144 177.540 176.519 -0.205 0.000 1.321 93 W CA 1.141 58.388 57.345 -0.163 0.000 1.267 93 W CB 0.532 29.949 29.460 -0.072 0.000 1.187 93 W HN 0.580 nan 8.180 nan 0.000 0.565 94 T N -0.230 114.235 114.554 -0.147 0.000 2.887 94 T HA 0.778 5.129 4.350 0.003 0.000 0.292 94 T C -0.204 174.436 174.700 -0.101 0.000 1.087 94 T CA -0.877 61.115 62.100 -0.181 0.000 1.009 94 T CB 1.643 70.347 68.868 -0.273 0.000 1.203 94 T HN 0.397 nan 8.240 nan 0.000 0.518 95 T N -0.535 114.069 114.554 0.083 0.000 2.912 95 T HA 0.735 5.087 4.350 0.003 0.000 0.288 95 T C -0.797 174.106 174.700 0.337 0.000 1.030 95 T CA -0.948 61.298 62.100 0.245 0.000 1.020 95 T CB 1.737 70.696 68.868 0.151 0.000 1.056 95 T HN 0.936 nan 8.240 nan 0.000 0.480 96 K N 1.110 121.733 120.400 0.372 0.000 2.513 96 K HA 0.463 4.785 4.320 0.003 0.000 0.251 96 K C -1.214 175.435 176.600 0.081 0.000 0.939 96 K CA -0.539 55.856 56.287 0.180 0.000 0.793 96 K CB 2.104 34.641 32.500 0.062 0.000 1.241 96 K HN 0.765 nan 8.250 nan 0.000 0.431 97 T N 2.578 117.129 114.554 -0.004 0.000 2.806 97 T HA 0.352 4.704 4.350 0.003 0.000 0.290 97 T C -0.651 173.973 174.700 -0.127 0.000 0.966 97 T CA -0.511 61.563 62.100 -0.044 0.000 1.060 97 T CB 1.147 69.998 68.868 -0.029 0.000 0.927 97 T HN 0.261 nan 8.240 nan 0.000 0.485 98 V N 4.524 124.326 119.914 -0.187 0.000 2.487 98 V HA 0.431 4.553 4.120 0.003 0.000 0.298 98 V C 0.082 176.059 176.094 -0.195 0.000 1.028 98 V CA -1.187 60.938 62.300 -0.292 0.000 0.860 98 V CB 1.771 33.192 31.823 -0.670 0.000 0.991 98 V HN 0.721 nan 8.190 nan 0.000 0.427 99 R N 3.213 123.631 120.500 -0.137 0.000 2.316 99 R HA 0.502 4.843 4.340 0.003 0.000 0.314 99 R C -0.895 175.376 176.300 -0.048 0.000 1.069 99 R CA -0.155 55.904 56.100 -0.068 0.000 0.959 99 R CB 1.098 31.367 30.300 -0.051 0.000 0.987 99 R HN 0.475 nan 8.270 nan 0.000 0.446 100 V N 2.766 122.684 119.914 0.007 0.000 2.577 100 V HA 0.233 4.355 4.120 0.003 0.000 0.303 100 V C 0.099 176.254 176.094 0.101 0.000 1.042 100 V CA -0.818 61.508 62.300 0.043 0.000 0.872 100 V CB 2.312 34.158 31.823 0.038 0.000 0.998 100 V HN 0.678 nan 8.190 nan 0.000 0.423 101 T N 6.725 121.330 114.554 0.086 0.000 2.771 101 T HA 0.673 5.024 4.350 0.003 0.000 0.291 101 T C -0.306 174.458 174.700 0.106 0.000 0.954 101 T CA -0.054 62.109 62.100 0.104 0.000 1.045 101 T CB 0.338 69.245 68.868 0.065 0.000 0.917 101 T HN 0.358 nan 8.240 nan 0.000 0.484 102 L N 2.100 123.414 121.223 0.152 0.000 2.341 102 L HA 0.768 5.110 4.340 0.003 0.000 0.267 102 L C 0.414 177.342 176.870 0.096 0.000 1.009 102 L CA -1.436 53.457 54.840 0.089 0.000 0.819 102 L CB 1.685 43.743 42.059 -0.001 0.000 1.323 102 L HN 0.629 nan 8.230 nan 0.000 0.425 103 A N 1.376 124.225 122.820 0.049 0.000 2.351 103 A HA 0.706 5.028 4.320 0.003 0.000 0.257 103 A C 0.300 177.909 177.584 0.042 0.000 1.087 103 A CA -0.174 51.891 52.037 0.047 0.000 0.798 103 A CB 0.666 19.683 19.000 0.029 0.000 1.033 103 A HN 0.808 nan 8.150 nan 0.000 0.488 104 A N 0.706 123.558 122.820 0.053 0.000 2.540 104 A HA 0.528 4.850 4.320 0.003 0.000 0.239 104 A C 1.321 178.917 177.584 0.021 0.000 1.061 104 A CA 1.086 53.150 52.037 0.046 0.000 0.758 104 A CB -0.910 18.120 19.000 0.050 0.000 0.991 104 A HN 2.894 nan 8.150 nan 0.000 0.502 105 G N 0.337 109.143 108.800 0.009 0.000 2.466 105 G HA2 0.039 4.001 3.960 0.003 0.000 0.218 105 G HA3 0.039 4.001 3.960 0.003 0.000 0.218 105 G C -0.179 174.712 174.900 -0.016 0.000 1.237 105 G CA -0.402 44.700 45.100 0.003 0.000 0.954 105 G HN 1.657 nan 8.290 nan 0.000 0.580 106 V N 2.709 122.618 119.914 -0.008 0.000 2.572 106 V HA 0.440 4.561 4.120 0.003 0.000 0.291 106 V C 0.486 176.565 176.094 -0.026 0.000 1.039 106 V CA 0.006 62.296 62.300 -0.017 0.000 1.055 106 V CB 0.960 32.782 31.823 -0.001 0.000 0.969 106 V HN 0.682 nan 8.190 nan 0.000 0.482 107 N N 3.678 122.349 118.700 -0.047 0.000 2.284 107 N HA 0.475 5.217 4.740 0.003 0.000 0.289 107 N C -1.219 174.270 175.510 -0.033 0.000 1.179 107 N CA -0.913 52.114 53.050 -0.039 0.000 0.774 107 N CB 2.976 41.427 38.487 -0.060 0.000 1.548 107 N HN 0.529 nan 8.380 nan 0.000 0.473 108 K N 1.401 121.800 120.400 -0.002 0.000 2.274 108 K HA 0.556 4.878 4.320 0.003 0.000 0.262 108 K C -0.650 175.988 176.600 0.063 0.000 0.961 108 K CA -0.392 55.910 56.287 0.025 0.000 0.833 108 K CB 1.798 34.310 32.500 0.021 0.000 1.102 108 K HN 0.403 nan 8.250 nan 0.000 0.436 109 I N 3.064 123.708 120.570 0.124 0.000 2.362 109 I HA 0.265 4.437 4.170 0.003 0.000 0.289 109 I C -0.224 176.073 176.117 0.300 0.000 0.994 109 I CA -0.648 60.774 61.300 0.203 0.000 1.158 109 I CB 1.362 39.483 38.000 0.200 0.000 1.315 109 I HN 0.380 nan 8.210 nan 0.000 0.451 110 K N 5.443 125.966 120.400 0.204 0.000 2.221 110 K HA 0.804 5.126 4.320 0.003 0.000 0.258 110 K C -1.147 175.468 176.600 0.025 0.000 0.944 110 K CA -0.589 55.770 56.287 0.120 0.000 0.823 110 K CB 1.933 34.453 32.500 0.033 0.000 1.113 110 K HN 0.707 nan 8.250 nan 0.000 0.431 111 A N 4.062 126.854 122.820 -0.047 0.000 2.323 111 A HA 0.361 4.683 4.320 0.003 0.000 0.305 111 A C -1.350 176.179 177.584 -0.093 0.000 1.275 111 A CA -0.683 51.131 52.037 -0.371 0.000 0.804 111 A CB 1.200 19.871 19.000 -0.549 0.000 1.152 111 A HN 0.461 nan 8.150 nan 0.000 0.487 112 V N 3.096 122.959 119.914 -0.085 0.000 2.435 112 V HA 0.729 4.851 4.120 0.003 0.000 0.290 112 V C 0.567 176.694 176.094 0.055 0.000 1.030 112 V CA -0.179 62.140 62.300 0.031 0.000 0.881 112 V CB 1.399 33.225 31.823 0.004 0.000 0.983 112 V HN 1.306 nan 8.190 nan 0.000 0.445 113 A N 4.051 126.953 122.820 0.136 0.000 2.440 113 A HA 0.502 4.824 4.320 0.003 0.000 0.251 113 A C 1.085 178.704 177.584 0.059 0.000 1.089 113 A CA 0.400 52.483 52.037 0.076 0.000 0.779 113 A CB 0.531 19.603 19.000 0.119 0.000 1.022 113 A HN 1.305 nan 8.150 nan 0.000 0.492 114 T N -1.188 113.394 114.554 0.047 0.000 3.023 114 T HA 0.243 4.595 4.350 0.003 0.000 0.253 114 T C 0.668 175.393 174.700 0.041 0.000 1.038 114 T CA 0.699 62.826 62.100 0.045 0.000 0.962 114 T CB -0.493 68.404 68.868 0.049 0.000 1.018 114 T HN 0.991 nan 8.240 nan 0.000 0.521 115 T N -1.792 112.788 114.554 0.043 0.000 2.942 115 T HA 0.774 5.126 4.350 0.003 0.000 0.289 115 T C 1.480 176.205 174.700 0.042 0.000 1.044 115 T CA -0.318 61.806 62.100 0.040 0.000 1.023 115 T CB 1.602 70.493 68.868 0.039 0.000 1.123 115 T HN 0.031 nan 8.240 nan 0.000 0.512 116 A N 1.159 124.002 122.820 0.038 0.000 2.131 116 A HA -0.068 4.254 4.320 0.003 0.000 0.220 116 A C 1.932 179.544 177.584 0.048 0.000 1.158 116 A CA 1.067 53.128 52.037 0.039 0.000 0.665 116 A CB -0.914 18.105 19.000 0.033 0.000 0.795 116 A HN 0.809 nan 8.150 nan 0.000 0.460 117 N N -0.245 118.486 118.700 0.052 0.000 2.461 117 N HA 0.169 4.911 4.740 0.003 0.000 0.188 117 N C 1.179 176.732 175.510 0.073 0.000 1.134 117 N CA 0.976 54.065 53.050 0.064 0.000 0.878 117 N CB -0.023 38.504 38.487 0.067 0.000 0.972 117 N HN 0.631 nan 8.380 nan 0.000 0.456 118 G N -0.264 108.577 108.800 0.069 0.000 2.601 118 G HA2 -0.208 3.754 3.960 0.003 0.000 0.252 118 G HA3 -0.208 3.754 3.960 0.003 0.000 0.252 118 G C 0.140 175.037 174.900 -0.005 0.000 1.294 118 G CA -0.333 44.821 45.100 0.090 0.000 0.912 118 G HN 0.483 nan 8.290 nan 0.000 0.574 119 G N 0.321 109.036 108.800 -0.141 0.000 2.511 119 G HA2 0.796 4.758 3.960 0.003 0.000 0.316 119 G HA3 0.796 4.758 3.960 0.003 0.000 0.316 119 G C -1.943 172.751 174.900 -0.342 0.000 1.210 119 G CA -0.257 44.463 45.100 -0.633 0.000 0.969 119 G HN 0.736 nan 8.290 nan 0.000 0.492 120 P HA 0.070 nan 4.420 nan 0.000 0.273 120 P C -0.555 176.781 177.300 0.061 0.000 1.250 120 P CA -0.607 62.496 63.100 0.004 0.000 0.793 120 P CB 0.734 32.447 31.700 0.021 0.000 1.011 121 N N -0.320 118.552 118.700 0.287 0.000 2.492 121 N HA 0.182 4.924 4.740 0.003 0.000 0.262 121 N C -0.555 175.250 175.510 0.493 0.000 1.202 121 N CA 0.033 53.299 53.050 0.360 0.000 0.926 121 N CB 0.057 38.649 38.487 0.175 0.000 1.078 121 N HN 0.113 nan 8.380 nan 0.000 0.454 122 V N 1.744 122.025 119.914 0.612 0.000 2.487 122 V HA 0.107 4.229 4.120 0.003 0.000 0.298 122 V C 0.954 177.406 176.094 0.596 0.000 1.028 122 V CA -0.652 62.018 62.300 0.618 0.000 0.860 122 V CB 1.782 33.955 31.823 0.583 0.000 0.991 122 V HN 0.621 nan 8.190 nan 0.000 0.427 123 D N 3.552 124.207 120.400 0.426 0.000 2.149 123 D HA 0.079 4.721 4.640 0.003 0.000 0.206 123 D C 0.596 177.039 176.300 0.239 0.000 0.967 123 D CA 1.287 55.346 54.000 0.097 0.000 0.848 123 D CB 0.479 40.997 40.800 -0.470 0.000 0.998 123 D HN 0.752 nan 8.370 nan 0.000 0.474 124 K N -1.084 119.496 120.400 0.299 0.000 2.809 124 K HA 0.306 4.628 4.320 0.003 0.000 0.293 124 K C -1.246 175.424 176.600 0.117 0.000 1.061 124 K CA -0.961 55.510 56.287 0.306 0.000 0.837 124 K CB 0.553 33.156 32.500 0.172 0.000 1.524 124 K HN 0.056 nan 8.250 nan 0.000 0.370 125 I N -1.570 118.909 120.570 -0.153 0.000 2.693 125 I HA 0.672 4.844 4.170 0.003 0.000 0.303 125 I C -1.185 174.900 176.117 -0.054 0.000 1.025 125 I CA -0.650 60.485 61.300 -0.275 0.000 1.086 125 I CB 2.568 40.123 38.000 -0.742 0.000 1.268 125 I HN 0.604 nan 8.210 nan 0.000 0.440 126 T N 6.260 120.811 114.554 -0.005 0.000 2.881 126 T HA 0.757 5.109 4.350 0.003 0.000 0.290 126 T C -0.458 174.284 174.700 0.069 0.000 1.000 126 T CA -0.569 61.565 62.100 0.057 0.000 0.978 126 T CB 1.706 70.594 68.868 0.034 0.000 0.997 126 T HN 0.724 nan 8.240 nan 0.000 0.443 127 L N 0.000 121.298 121.223 0.125 0.000 2.949 127 L HA 0.000 4.342 4.340 0.003 0.000 0.249 127 L CA 0.000 54.917 54.840 0.128 0.000 0.813 127 L CB 0.000 42.107 42.059 0.080 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502