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 3oe3_1_F DATA FIRST_RESID 28 DATA SEQUENCE EISKSIYTcN DNQVXEVIYV NTEAGNAYAI ISQVNEXIPX RLXKXASGAN DATA SEQUENCE YEAIDKNYTY KLYTKGKTAE LVEGDDKPVL SNcSLAN 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.645 176.600 0.076 0.000 1.382 28 E CA 0.000 56.437 56.400 0.061 0.000 0.976 28 E CB 0.000 29.736 29.700 0.061 0.000 0.812 29 I N 1.888 122.494 120.570 0.061 0.000 2.509 29 I HA 0.419 4.589 4.170 0.000 0.000 0.293 29 I C -0.350 175.805 176.117 0.063 0.000 1.020 29 I CA -0.756 60.583 61.300 0.065 0.000 1.088 29 I CB 1.926 39.950 38.000 0.039 0.000 1.267 29 I HN -0.029 nan 8.210 nan 0.000 0.430 30 S N 4.747 120.500 115.700 0.088 0.000 2.579 30 S HA 0.596 5.066 4.470 0.000 0.000 0.272 30 S C -1.088 173.564 174.600 0.088 0.000 1.141 30 S CA -0.969 57.282 58.200 0.086 0.000 0.843 30 S CB 2.709 65.972 63.200 0.104 0.000 1.122 30 S HN 0.655 nan 8.310 nan 0.000 0.468 31 K N 0.915 121.350 120.400 0.059 0.000 2.292 31 K HA 0.663 4.983 4.320 0.000 0.000 0.257 31 K C -1.247 175.381 176.600 0.046 0.000 0.940 31 K CA -0.379 55.927 56.287 0.032 0.000 0.811 31 K CB 1.678 34.178 32.500 -0.000 0.000 1.120 31 K HN 0.685 nan 8.250 nan 0.000 0.428 32 S N 4.136 119.873 115.700 0.062 0.000 2.513 32 S HA 0.552 5.022 4.470 0.000 0.000 0.299 32 S C -0.743 173.846 174.600 -0.018 0.000 1.087 32 S CA -0.850 57.363 58.200 0.022 0.000 1.012 32 S CB 0.905 64.190 63.200 0.141 0.000 1.044 32 S HN 0.448 nan 8.310 nan 0.000 0.485 33 I N 2.959 123.457 120.570 -0.119 0.000 2.378 33 I HA 0.405 4.575 4.170 0.000 0.000 0.291 33 I C -1.116 174.904 176.117 -0.163 0.000 0.992 33 I CA -0.562 60.704 61.300 -0.058 0.000 1.154 33 I CB 0.897 38.871 38.000 -0.043 0.000 1.315 33 I HN 0.633 nan 8.210 nan 0.000 0.448 34 Y N 3.073 123.372 120.300 -0.002 0.000 2.393 34 Y HA 0.427 4.977 4.550 0.000 0.000 0.341 34 Y C 0.825 176.723 175.900 -0.002 0.000 0.988 34 Y CA -0.750 57.354 58.100 0.006 0.000 1.078 34 Y CB 2.102 40.567 38.460 0.009 0.000 1.203 34 Y HN 0.544 nan 8.280 nan 0.000 0.453 35 T N -0.442 114.196 114.554 0.140 0.000 2.875 35 T HA 0.715 5.065 4.350 0.000 0.000 0.284 35 T C -0.217 174.543 174.700 0.100 0.000 0.995 35 T CA -0.621 61.532 62.100 0.089 0.000 1.060 35 T CB 0.643 69.540 68.868 0.048 0.000 0.967 35 T HN 0.654 nan 8.240 nan 0.000 0.476 36 c N 1.949 120.589 118.600 0.066 0.000 2.967 36 c HA 0.607 5.178 4.570 0.000 0.000 0.372 36 c C 0.621 174.731 174.090 0.035 0.000 1.455 36 c CA -1.113 55.246 56.329 0.051 0.000 1.638 36 c CB 1.171 43.699 42.510 0.030 0.000 2.096 36 c HN 0.929 nan 8.230 nan 0.000 0.466 37 N N 1.524 120.241 118.700 0.029 0.000 2.381 37 N HA 0.086 4.827 4.740 0.000 0.000 0.241 37 N C 0.058 175.579 175.510 0.018 0.000 1.279 37 N CA 0.941 54.004 53.050 0.023 0.000 0.896 37 N CB -0.086 38.414 38.487 0.022 0.000 1.118 37 N HN 0.706 nan 8.380 nan 0.000 0.438 38 D N 0.068 120.477 120.400 0.016 0.000 2.870 38 D HA -0.232 4.408 4.640 0.000 0.000 0.228 38 D C -0.335 175.971 176.300 0.011 0.000 1.147 38 D CA 0.586 54.593 54.000 0.012 0.000 0.757 38 D CB -1.296 39.511 40.800 0.011 0.000 1.091 38 D HN 0.785 nan 8.370 nan 0.000 0.429 39 N N -0.237 118.471 118.700 0.013 0.000 2.735 39 N HA -0.211 4.529 4.740 0.000 0.000 0.248 39 N C -0.817 174.699 175.510 0.011 0.000 1.083 39 N CA 1.128 54.185 53.050 0.012 0.000 0.703 39 N CB -0.106 38.387 38.487 0.009 0.000 1.005 39 N HN 0.348 nan 8.380 nan 0.000 0.550 40 Q N -0.421 119.387 119.800 0.013 0.000 2.226 40 Q HA 0.649 4.989 4.340 0.000 0.000 0.256 40 Q C 0.240 176.251 176.000 0.017 0.000 0.962 40 Q CA -0.644 55.165 55.803 0.009 0.000 0.887 40 Q CB 2.091 30.831 28.738 0.005 0.000 1.282 40 Q HN 0.128 nan 8.270 nan 0.000 0.449 44 V N 2.993 122.868 119.914 -0.065 0.000 2.638 44 V HA 0.414 4.534 4.120 0.000 0.000 0.306 44 V C -0.539 175.348 176.094 -0.346 0.000 1.052 44 V CA -0.896 61.222 62.300 -0.303 0.000 0.885 44 V CB 1.679 33.203 31.823 -0.498 0.000 0.999 44 V HN 0.538 nan 8.190 nan 0.000 0.424 45 I N 4.546 124.908 120.570 -0.346 0.000 2.325 45 I HA 0.380 4.550 4.170 0.000 0.000 0.291 45 I C -0.520 175.402 176.117 -0.325 0.000 1.019 45 I CA -0.511 60.650 61.300 -0.231 0.000 1.302 45 I CB 0.624 38.545 38.000 -0.133 0.000 1.401 45 I HN 0.517 nan 8.210 nan 0.000 0.485 46 Y N 5.091 125.378 120.300 -0.022 0.000 2.320 46 Y HA 0.430 4.980 4.550 0.000 0.000 0.334 46 Y C 0.347 176.273 175.900 0.044 0.000 1.055 46 Y CA -0.678 57.418 58.100 -0.007 0.000 1.143 46 Y CB 1.634 40.104 38.460 0.016 0.000 1.193 46 Y HN 0.206 nan 8.280 nan 0.000 0.477 47 V N 4.714 124.784 119.914 0.260 0.000 2.378 47 V HA 0.369 4.489 4.120 0.000 0.000 0.288 47 V C -0.658 175.601 176.094 0.274 0.000 1.016 47 V CA -0.990 61.454 62.300 0.240 0.000 0.840 47 V CB 1.041 33.015 31.823 0.251 0.000 0.994 47 V HN 0.743 nan 8.190 nan 0.000 0.431 48 N N 3.016 121.830 118.700 0.190 0.000 2.531 48 N HA 0.306 5.046 4.740 0.000 0.000 0.268 48 N C 0.025 175.604 175.510 0.115 0.000 1.023 48 N CA -0.325 52.810 53.050 0.142 0.000 0.896 48 N CB 2.372 40.917 38.487 0.097 0.000 1.233 48 N HN 0.778 nan 8.380 nan 0.000 0.512 49 T N -1.446 113.183 114.554 0.125 0.000 2.868 49 T HA 0.200 4.550 4.350 0.000 0.000 0.292 49 T C 1.225 175.964 174.700 0.066 0.000 1.028 49 T CA -0.315 61.847 62.100 0.104 0.000 1.059 49 T CB 1.678 70.625 68.868 0.130 0.000 0.991 49 T HN 0.314 nan 8.240 nan 0.000 0.531 50 E N 1.023 121.256 120.200 0.054 0.000 2.118 50 E HA -0.157 4.193 4.350 0.000 0.000 0.195 50 E C 2.306 178.926 176.600 0.033 0.000 0.992 50 E CA 1.250 57.672 56.400 0.038 0.000 0.804 50 E CB -0.361 29.358 29.700 0.032 0.000 0.741 50 E HN 0.855 nan 8.360 nan 0.000 0.458 51 A N 0.099 122.942 122.820 0.039 0.000 2.119 51 A HA 0.090 4.410 4.320 0.000 0.000 0.217 51 A C 1.726 179.325 177.584 0.025 0.000 1.153 51 A CA 1.228 53.284 52.037 0.032 0.000 0.692 51 A CB -0.122 18.901 19.000 0.039 0.000 0.799 51 A HN 0.363 nan 8.150 nan 0.000 0.458 52 G N -1.198 107.619 108.800 0.028 0.000 2.143 52 G HA2 -0.164 3.796 3.960 0.000 0.000 0.175 52 G HA3 -0.164 3.796 3.960 0.000 0.000 0.175 52 G C -0.423 174.472 174.900 -0.007 0.000 1.004 52 G CA -0.070 45.037 45.100 0.011 0.000 0.671 52 G HN 0.410 nan 8.290 nan 0.000 0.512 53 N N 0.716 119.419 118.700 0.004 0.000 2.509 53 N HA 0.731 5.471 4.740 0.000 0.000 0.287 53 N C 0.126 175.569 175.510 -0.113 0.000 1.121 53 N CA 0.637 53.643 53.050 -0.075 0.000 0.977 53 N CB 1.716 40.191 38.487 -0.020 0.000 1.167 53 N HN 0.843 nan 8.380 nan 0.000 0.476 54 A N 1.747 124.390 122.820 -0.295 0.000 2.356 54 A HA 0.739 5.059 4.320 0.000 0.000 0.310 54 A C -1.498 175.924 177.584 -0.271 0.000 1.075 54 A CA -0.503 51.459 52.037 -0.125 0.000 0.746 54 A CB 0.653 19.667 19.000 0.024 0.000 1.221 54 A HN 0.626 nan 8.150 nan 0.000 0.443 55 Y N 0.061 120.536 120.300 0.291 0.000 2.638 55 Y HA 0.788 5.338 4.550 0.000 0.000 0.339 55 Y C 0.342 176.300 175.900 0.097 0.000 1.084 55 Y CA -0.490 57.762 58.100 0.253 0.000 1.068 55 Y CB 2.302 40.833 38.460 0.118 0.000 1.294 55 Y HN 0.983 nan 8.280 nan 0.000 0.480 56 A N 0.938 123.782 122.820 0.040 0.000 2.539 56 A HA 0.873 5.194 4.320 0.000 0.000 0.296 56 A C -2.005 175.439 177.584 -0.233 0.000 1.073 56 A CA -0.611 51.213 52.037 -0.354 0.000 0.700 56 A CB 1.134 19.564 19.000 -0.950 0.000 1.296 56 A HN 0.530 nan 8.150 nan 0.000 0.405 57 I N 2.045 122.440 120.570 -0.291 0.000 2.499 57 I HA 0.524 4.695 4.170 0.000 0.000 0.288 57 I C -0.188 175.762 176.117 -0.278 0.000 1.048 57 I CA -0.146 61.020 61.300 -0.223 0.000 1.062 57 I CB 1.807 39.712 38.000 -0.158 0.000 1.238 57 I HN 0.714 nan 8.210 nan 0.000 0.426 58 I N 0.950 121.351 120.570 -0.281 0.000 3.023 58 I HA 0.828 4.998 4.170 0.000 0.000 0.312 58 I C -0.360 175.587 176.117 -0.283 0.000 1.056 58 I CA -0.655 60.467 61.300 -0.297 0.000 1.033 58 I CB 2.256 40.042 38.000 -0.356 0.000 1.233 58 I HN 0.475 nan 8.210 nan 0.000 0.462 59 S N 2.030 117.576 115.700 -0.257 0.000 2.519 59 S HA 0.488 4.958 4.470 0.000 0.000 0.309 59 S C -0.896 173.549 174.600 -0.257 0.000 1.100 59 S CA -0.469 57.595 58.200 -0.226 0.000 1.059 59 S CB 0.813 63.925 63.200 -0.148 0.000 1.008 59 S HN 0.646 nan 8.310 nan 0.000 0.478 60 Q N 2.752 122.382 119.800 -0.283 0.000 2.305 60 Q HA 0.340 4.680 4.340 0.000 0.000 0.271 60 Q C -0.127 175.809 176.000 -0.107 0.000 1.046 60 Q CA -0.560 55.092 55.803 -0.252 0.000 0.798 60 Q CB 1.923 30.356 28.738 -0.509 0.000 1.286 60 Q HN 0.842 nan 8.270 nan 0.000 0.435 61 V N 2.553 122.441 119.914 -0.044 0.000 5.479 61 V HA -0.358 3.762 4.120 0.000 0.000 0.289 61 V C 0.227 176.321 176.094 0.001 0.000 0.595 61 V CA 1.186 63.488 62.300 0.005 0.000 0.649 61 V CB -1.960 29.898 31.823 0.057 0.000 0.390 61 V HN 0.983 nan 8.190 nan 0.000 0.974 62 N N -1.179 117.506 118.700 -0.026 0.000 2.782 62 N HA -0.179 4.561 4.740 0.000 0.000 0.251 62 N C 0.219 175.719 175.510 -0.016 0.000 1.101 62 N CA 1.815 54.853 53.050 -0.020 0.000 0.764 62 N CB -0.520 37.965 38.487 -0.003 0.000 1.122 62 N HN 0.982 nan 8.380 nan 0.000 0.561 74 S N 0.142 115.818 115.700 -0.040 0.000 2.593 74 S HA 0.615 5.085 4.470 0.000 0.000 0.269 74 S C 0.929 175.508 174.600 -0.035 0.000 1.334 74 S CA 1.631 59.809 58.200 -0.037 0.000 1.015 74 S CB 0.425 63.605 63.200 -0.034 0.000 0.912 74 S HN 2.791 nan 8.310 nan 0.000 0.541 75 G N 1.304 110.087 108.800 -0.028 0.000 2.750 75 G HA2 0.198 4.158 3.960 0.000 0.000 0.228 75 G HA3 0.198 4.158 3.960 0.000 0.000 0.228 75 G C -0.104 174.776 174.900 -0.032 0.000 1.367 75 G CA -0.221 44.870 45.100 -0.014 0.000 0.871 75 G HN 1.842 nan 8.290 nan 0.000 0.560 76 A N 0.865 123.681 122.820 -0.006 0.000 2.394 76 A HA 0.688 5.008 4.320 0.000 0.000 0.333 76 A C 0.082 177.637 177.584 -0.049 0.000 1.397 76 A CA -0.486 51.506 52.037 -0.074 0.000 0.884 76 A CB 0.198 19.216 19.000 0.029 0.000 1.147 76 A HN 0.714 nan 8.150 nan 0.000 0.505 77 N N 1.352 119.944 118.700 -0.179 0.000 2.321 77 N HA 0.583 5.323 4.740 0.000 0.000 0.299 77 N C -1.636 173.749 175.510 -0.208 0.000 1.048 77 N CA -0.038 53.023 53.050 0.019 0.000 0.836 77 N CB 1.716 40.332 38.487 0.216 0.000 1.269 77 N HN 0.515 nan 8.380 nan 0.000 0.486 78 Y N -0.041 120.299 120.300 0.067 0.000 2.499 78 Y HA 0.318 4.868 4.550 0.000 0.000 0.347 78 Y C 0.325 176.227 175.900 0.004 0.000 0.987 78 Y CA -0.956 57.168 58.100 0.039 0.000 1.044 78 Y CB 1.833 40.318 38.460 0.043 0.000 1.245 78 Y HN 0.479 nan 8.280 nan 0.000 0.461 79 E N 0.903 121.209 120.200 0.178 0.000 2.312 79 E HA 0.849 5.199 4.350 0.000 0.000 0.267 79 E C -1.277 175.408 176.600 0.143 0.000 0.894 79 E CA -1.496 54.977 56.400 0.122 0.000 0.773 79 E CB 2.031 31.786 29.700 0.092 0.000 1.241 79 E HN 0.700 nan 8.360 nan 0.000 0.432 80 A N 2.934 125.838 122.820 0.140 0.000 2.540 80 A HA 0.103 4.423 4.320 0.000 0.000 0.239 80 A C 0.830 178.513 177.584 0.165 0.000 1.061 80 A CA -0.151 51.987 52.037 0.169 0.000 0.758 80 A CB -0.305 18.843 19.000 0.247 0.000 0.991 80 A HN 0.772 nan 8.150 nan 0.000 0.502 81 I N 0.591 121.262 120.570 0.168 0.000 2.315 81 I HA -0.104 4.067 4.170 0.000 0.000 0.248 81 I C 0.751 176.944 176.117 0.126 0.000 1.117 81 I CA 0.850 62.237 61.300 0.144 0.000 1.404 81 I CB -0.095 37.989 38.000 0.139 0.000 1.071 81 I HN 0.666 nan 8.210 nan 0.000 0.419 82 D N 1.645 122.144 120.400 0.165 0.000 2.295 82 D HA 0.004 4.644 4.640 0.000 0.000 0.248 82 D C 1.126 177.468 176.300 0.070 0.000 1.154 82 D CA -0.204 53.856 54.000 0.100 0.000 0.857 82 D CB 1.021 41.874 40.800 0.087 0.000 1.117 82 D HN 0.230 nan 8.370 nan 0.000 0.468 83 K N 2.975 123.385 120.400 0.016 0.000 2.362 83 K HA -0.093 4.227 4.320 0.000 0.000 0.200 83 K C 0.700 177.274 176.600 -0.043 0.000 1.046 83 K CA 0.437 56.727 56.287 0.005 0.000 0.952 83 K CB 0.050 32.549 32.500 -0.002 0.000 0.753 83 K HN 0.177 nan 8.250 nan 0.000 0.466 84 N N 0.258 118.881 118.700 -0.128 0.000 2.381 84 N HA -0.073 4.667 4.740 0.000 0.000 0.182 84 N C -0.383 174.983 175.510 -0.241 0.000 1.025 84 N CA 0.811 53.726 53.050 -0.225 0.000 0.888 84 N CB -0.070 38.209 38.487 -0.348 0.000 0.965 84 N HN 0.216 nan 8.380 nan 0.000 0.438 85 Y N -0.349 119.939 120.300 -0.019 0.000 2.361 85 Y HA 0.217 4.767 4.550 0.000 0.000 0.332 85 Y C 1.484 177.327 175.900 -0.094 0.000 1.101 85 Y CA -0.986 57.082 58.100 -0.053 0.000 1.137 85 Y CB 1.440 39.946 38.460 0.077 0.000 1.207 85 Y HN -0.114 nan 8.280 nan 0.000 0.463 86 T N -1.990 112.528 114.554 -0.060 0.000 3.129 86 T HA 0.229 4.579 4.350 0.000 0.000 0.267 86 T C -0.279 174.350 174.700 -0.119 0.000 1.018 86 T CA -0.246 61.800 62.100 -0.089 0.000 0.903 86 T CB -0.747 68.051 68.868 -0.116 0.000 1.067 86 T HN 0.258 nan 8.240 nan 0.000 0.549 87 Y N 2.538 122.850 120.300 0.019 0.000 2.610 87 Y HA 0.402 4.952 4.550 0.000 0.000 0.332 87 Y C 0.863 176.712 175.900 -0.085 0.000 1.201 87 Y CA -0.208 57.855 58.100 -0.061 0.000 1.465 87 Y CB 0.433 38.823 38.460 -0.116 0.000 1.283 87 Y HN 0.084 nan 8.280 nan 0.000 0.563 88 K N 3.005 123.402 120.400 -0.006 0.000 2.427 88 K HA 0.538 4.858 4.320 0.000 0.000 0.252 88 K C -1.780 174.607 176.600 -0.355 0.000 0.931 88 K CA -1.145 55.025 56.287 -0.195 0.000 0.793 88 K CB 2.372 34.672 32.500 -0.334 0.000 1.211 88 K HN 0.380 nan 8.250 nan 0.000 0.426 89 L N 3.468 124.534 121.223 -0.262 0.000 2.294 89 L HA 0.416 4.756 4.340 0.000 0.000 0.283 89 L C -1.744 175.077 176.870 -0.081 0.000 1.015 89 L CA -0.353 54.378 54.840 -0.183 0.000 0.831 89 L CB 0.390 42.410 42.059 -0.066 0.000 1.217 89 L HN 0.422 nan 8.230 nan 0.000 0.420 90 Y N 2.710 123.059 120.300 0.082 0.000 2.328 90 Y HA 0.679 5.229 4.550 0.000 0.000 0.337 90 Y C 0.678 176.623 175.900 0.075 0.000 1.008 90 Y CA -0.870 57.277 58.100 0.079 0.000 1.129 90 Y CB 1.685 40.171 38.460 0.043 0.000 1.185 90 Y HN 0.654 nan 8.280 nan 0.000 0.476 91 T N 0.755 115.467 114.554 0.264 0.000 2.876 91 T HA 0.750 5.101 4.350 0.000 0.000 0.289 91 T C -1.000 173.786 174.700 0.144 0.000 1.014 91 T CA -1.159 61.059 62.100 0.196 0.000 0.986 91 T CB 1.598 70.618 68.868 0.252 0.000 1.021 91 T HN 0.578 nan 8.240 nan 0.000 0.458 92 K N 2.261 122.731 120.400 0.118 0.000 2.668 92 K HA 0.547 4.867 4.320 0.000 0.000 0.246 92 K C 0.795 177.442 176.600 0.079 0.000 0.976 92 K CA -0.477 55.857 56.287 0.078 0.000 0.902 92 K CB 1.432 33.966 32.500 0.056 0.000 1.172 92 K HN 1.175 nan 8.250 nan 0.000 0.452 93 G N 3.181 112.018 108.800 0.062 0.000 2.596 93 G HA2 -0.407 3.553 3.960 0.000 0.000 0.304 93 G HA3 -0.407 3.553 3.960 0.000 0.000 0.304 93 G C 0.461 175.412 174.900 0.085 0.000 1.189 93 G CA 0.390 45.522 45.100 0.052 0.000 0.986 93 G HN 0.610 nan 8.290 nan 0.000 0.548 94 K N 1.584 122.035 120.400 0.085 0.000 2.404 94 K HA 0.274 4.595 4.320 0.000 0.000 0.194 94 K C 1.165 177.896 176.600 0.218 0.000 1.023 94 K CA 0.887 57.239 56.287 0.107 0.000 1.094 94 K CB 0.300 32.827 32.500 0.044 0.000 0.841 94 K HN 0.760 nan 8.250 nan 0.000 0.523 95 T N -1.880 112.795 114.554 0.202 0.000 2.952 95 T HA 0.793 5.143 4.350 0.000 0.000 0.286 95 T C -0.342 174.465 174.700 0.178 0.000 1.024 95 T CA -0.931 61.291 62.100 0.202 0.000 1.029 95 T CB 2.117 71.056 68.868 0.118 0.000 1.094 95 T HN 0.039 nan 8.240 nan 0.000 0.515 96 A N 0.898 123.765 122.820 0.080 0.000 2.601 96 A HA 0.726 5.046 4.320 0.000 0.000 0.291 96 A C -1.600 175.969 177.584 -0.025 0.000 1.075 96 A CA -0.947 51.073 52.037 -0.028 0.000 0.671 96 A CB 1.501 20.308 19.000 -0.321 0.000 1.277 96 A HN 0.785 nan 8.150 nan 0.000 0.417 97 E N 0.161 120.364 120.200 0.006 0.000 2.308 97 E HA 0.479 4.829 4.350 0.000 0.000 0.275 97 E C -1.902 174.675 176.600 -0.039 0.000 0.890 97 E CA -0.628 55.785 56.400 0.022 0.000 0.754 97 E CB 2.475 32.249 29.700 0.125 0.000 1.207 97 E HN 0.573 nan 8.360 nan 0.000 0.426 98 L N 3.208 124.392 121.223 -0.063 0.000 2.313 98 L HA 0.506 4.846 4.340 0.000 0.000 0.283 98 L C -0.753 176.102 176.870 -0.025 0.000 1.013 98 L CA -0.701 54.085 54.840 -0.091 0.000 0.816 98 L CB 1.430 43.416 42.059 -0.121 0.000 1.236 98 L HN 0.419 nan 8.230 nan 0.000 0.419 99 V N 1.960 121.850 119.914 -0.040 0.000 3.126 99 V HA 0.899 5.019 4.120 0.000 0.000 0.314 99 V C -0.884 175.240 176.094 0.050 0.000 1.138 99 V CA -0.569 61.743 62.300 0.019 0.000 1.034 99 V CB 1.846 33.688 31.823 0.031 0.000 1.075 99 V HN 0.941 nan 8.190 nan 0.000 0.442 100 E N 0.511 120.721 120.200 0.018 0.000 2.429 100 E HA 0.733 5.083 4.350 0.000 0.000 0.276 100 E C 0.396 176.961 176.600 -0.059 0.000 0.953 100 E CA -0.433 55.918 56.400 -0.080 0.000 0.787 100 E CB 1.655 31.240 29.700 -0.192 0.000 1.307 100 E HN 1.858 nan 8.360 nan 0.000 0.458 101 G N 1.885 110.633 108.800 -0.087 0.000 2.634 101 G HA2 -0.327 3.633 3.960 0.000 0.000 0.309 101 G HA3 -0.327 3.633 3.960 0.000 0.000 0.309 101 G C -0.292 174.605 174.900 -0.005 0.000 1.265 101 G CA 0.603 45.676 45.100 -0.045 0.000 0.998 101 G HN 0.701 nan 8.290 nan 0.000 0.551 102 D N 2.694 123.097 120.400 0.005 0.000 2.801 102 D HA 0.387 5.027 4.640 0.000 0.000 0.232 102 D C 0.435 176.760 176.300 0.041 0.000 1.128 102 D CA 0.656 54.671 54.000 0.024 0.000 1.003 102 D CB -0.408 40.401 40.800 0.016 0.000 1.110 102 D HN 0.409 nan 8.370 nan 0.000 0.477 103 D N 0.247 120.684 120.400 0.062 0.000 2.772 103 D HA -0.222 4.419 4.640 0.000 0.000 0.233 103 D C 0.339 176.680 176.300 0.068 0.000 1.143 103 D CA 0.700 54.758 54.000 0.096 0.000 0.700 103 D CB -0.865 40.007 40.800 0.119 0.000 1.076 103 D HN 0.432 nan 8.370 nan 0.000 0.430 104 K N 0.980 121.405 120.400 0.042 0.000 2.339 104 K HA 0.275 4.595 4.320 0.000 0.000 0.286 104 K C -2.588 174.037 176.600 0.042 0.000 1.050 104 K CA -1.293 55.014 56.287 0.033 0.000 0.956 104 K CB 0.877 33.387 32.500 0.017 0.000 0.990 104 K HN -0.214 nan 8.250 nan 0.000 0.475 105 P HA -0.059 nan 4.420 nan 0.000 0.267 105 P C -0.179 177.147 177.300 0.042 0.000 1.205 105 P CA -0.220 62.907 63.100 0.044 0.000 0.765 105 P CB 1.146 32.869 31.700 0.039 0.000 0.828 106 V N 3.731 123.672 119.914 0.044 0.000 2.743 106 V HA 0.171 4.291 4.120 0.000 0.000 0.237 106 V C 0.734 176.838 176.094 0.017 0.000 1.113 106 V CA 0.822 63.151 62.300 0.047 0.000 1.141 106 V CB -0.222 31.655 31.823 0.091 0.000 0.873 106 V HN 0.347 nan 8.190 nan 0.000 0.486 107 L N 0.338 121.560 121.223 -0.001 0.000 2.409 107 L HA 0.608 4.948 4.340 0.000 0.000 0.272 107 L C -0.901 175.966 176.870 -0.006 0.000 0.980 107 L CA 0.034 54.866 54.840 -0.014 0.000 0.826 107 L CB 2.242 44.273 42.059 -0.047 0.000 1.268 107 L HN 0.107 nan 8.230 nan 0.000 0.407 108 S N 1.164 116.869 115.700 0.009 0.000 2.566 108 S HA 0.361 4.831 4.470 0.000 0.000 0.298 108 S C 0.109 174.724 174.600 0.026 0.000 1.083 108 S CA -0.631 57.582 58.200 0.021 0.000 0.978 108 S CB 1.621 64.838 63.200 0.028 0.000 1.073 108 S HN 0.757 nan 8.310 nan 0.000 0.491 109 N N 0.285 119.006 118.700 0.035 0.000 2.727 109 N HA -0.178 4.562 4.740 0.000 0.000 0.249 109 N C -0.716 174.829 175.510 0.058 0.000 1.048 109 N CA 0.348 53.425 53.050 0.045 0.000 0.714 109 N CB -1.953 36.558 38.487 0.040 0.000 0.959 109 N HN 0.618 nan 8.380 nan 0.000 0.544 110 c N 0.768 119.400 118.600 0.053 0.000 2.601 110 c HA 0.672 5.242 4.570 0.000 0.000 0.409 110 c C 0.882 175.100 174.090 0.214 0.000 1.293 110 c CA 0.017 56.404 56.329 0.098 0.000 2.101 110 c CB 0.217 42.711 42.510 -0.027 0.000 2.639 110 c HN 0.661 nan 8.230 nan 0.000 0.592 111 S N 2.541 118.417 115.700 0.293 0.000 2.546 111 S HA 0.608 5.078 4.470 0.000 0.000 0.274 111 S C -1.045 173.646 174.600 0.152 0.000 1.121 111 S CA -0.835 57.524 58.200 0.265 0.000 0.887 111 S CB 0.503 63.776 63.200 0.122 0.000 1.094 111 S HN 0.573 nan 8.310 nan 0.000 0.474 112 L N 2.372 123.557 121.223 -0.064 0.000 2.615 112 L HA 0.283 4.623 4.340 0.000 0.000 0.271 112 L C 1.041 177.826 176.870 -0.142 0.000 1.183 112 L CA -0.123 54.514 54.840 -0.338 0.000 0.933 112 L CB -0.030 41.851 42.059 -0.298 0.000 1.199 112 L HN 0.967 nan 8.230 nan 0.000 0.487 113 A N 4.081 126.823 122.820 -0.130 0.000 2.488 113 A HA 0.172 4.493 4.320 0.000 0.000 0.249 113 A C 0.153 177.706 177.584 -0.052 0.000 1.083 113 A CA -0.293 51.710 52.037 -0.056 0.000 0.768 113 A CB 0.206 19.185 19.000 -0.035 0.000 1.017 113 A HN 0.778 nan 8.150 nan 0.000 0.496 114 N N 0.000 118.682 118.700 -0.030 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 114 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667