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 3oj6_1_A DATA FIRST_RESID 4 DATA SEQUENCE EPLSAAGQNL IDTATSVING IPVSDFYSVA SAAISDDGRV FSGVNVYHFN DATA SEQUENCE GGPCAELVVL GVAAAAGATK LTHIVAIANE GRGILSPCGR CRQVLADLHP DATA SEQUENCE GIKAIVIGKE GPKMVAVEEL LPSIYAWDKD YDRI 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.619 176.600 0.032 0.000 1.382 4 E CA 0.000 56.419 56.400 0.032 0.000 0.976 4 E CB 0.000 29.727 29.700 0.045 0.000 0.812 5 P HA 0.106 nan 4.420 nan 0.000 0.272 5 P C -0.505 176.807 177.300 0.020 0.000 1.223 5 P CA -0.653 62.459 63.100 0.019 0.000 0.784 5 P CB 0.423 32.130 31.700 0.012 0.000 0.923 6 L N 2.153 123.384 121.223 0.014 0.000 2.601 6 L HA 0.067 4.408 4.340 0.000 0.000 0.277 6 L C 0.507 177.372 176.870 -0.010 0.000 1.219 6 L CA 0.904 55.748 54.840 0.006 0.000 0.915 6 L CB -0.556 41.504 42.059 0.002 0.000 1.160 6 L HN 0.499 nan 8.230 nan 0.000 0.494 7 S N 3.766 119.448 115.700 -0.030 0.000 2.707 7 S HA 0.671 5.141 4.470 0.000 0.000 0.276 7 S C 1.198 175.761 174.600 -0.062 0.000 1.179 7 S CA -0.318 57.851 58.200 -0.052 0.000 0.992 7 S CB 1.243 64.388 63.200 -0.092 0.000 1.030 7 S HN 0.874 nan 8.310 nan 0.000 0.554 8 A N 1.145 123.930 122.820 -0.059 0.000 1.908 8 A HA 0.117 4.438 4.320 0.000 0.000 0.218 8 A C 2.378 179.918 177.584 -0.074 0.000 1.181 8 A CA 1.941 53.945 52.037 -0.055 0.000 0.627 8 A CB -1.745 17.228 19.000 -0.045 0.000 0.818 8 A HN 1.365 nan 8.150 nan 0.000 0.445 9 A N -0.548 122.207 122.820 -0.108 0.000 1.933 9 A HA 0.122 4.442 4.320 0.000 0.000 0.218 9 A C 2.404 179.908 177.584 -0.134 0.000 1.175 9 A CA 1.909 53.866 52.037 -0.134 0.000 0.628 9 A CB -1.363 17.520 19.000 -0.194 0.000 0.814 9 A HN 0.749 nan 8.150 nan 0.000 0.444 10 G N -0.893 107.818 108.800 -0.150 0.000 2.418 10 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 10 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 10 G C 1.611 176.485 174.900 -0.043 0.000 1.158 10 G CA 1.327 46.375 45.100 -0.087 0.000 0.771 10 G HN 0.561 nan 8.290 nan 0.000 0.545 11 Q N 0.763 120.538 119.800 -0.043 0.000 2.119 11 Q HA -0.062 4.278 4.340 0.000 0.000 0.201 11 Q C 2.251 178.234 176.000 -0.028 0.000 0.972 11 Q CA 1.827 57.613 55.803 -0.028 0.000 0.847 11 Q CB -0.581 28.142 28.738 -0.025 0.000 0.903 11 Q HN 0.524 nan 8.270 nan 0.000 0.433 12 N N -0.842 117.835 118.700 -0.040 0.000 2.166 12 N HA -0.115 4.625 4.740 0.000 0.000 0.186 12 N C 1.421 176.912 175.510 -0.033 0.000 1.019 12 N CA 1.296 54.323 53.050 -0.039 0.000 0.856 12 N CB -0.133 38.325 38.487 -0.050 0.000 0.993 12 N HN 0.340 nan 8.380 nan 0.000 0.426 13 L N -0.113 121.091 121.223 -0.031 0.000 2.056 13 L HA -0.098 4.242 4.340 0.000 0.000 0.207 13 L C 2.138 179.006 176.870 -0.003 0.000 1.078 13 L CA 0.818 55.650 54.840 -0.014 0.000 0.749 13 L CB -0.405 41.654 42.059 0.000 0.000 0.901 13 L HN 0.243 nan 8.230 nan 0.000 0.433 14 I N -0.024 120.544 120.570 -0.004 0.000 2.163 14 I HA -0.320 3.850 4.170 0.000 0.000 0.243 14 I C 2.140 178.256 176.117 -0.001 0.000 1.085 14 I CA 1.338 62.639 61.300 0.001 0.000 1.347 14 I CB -0.396 37.605 38.000 0.000 0.000 1.044 14 I HN 0.280 nan 8.210 nan 0.000 0.408 15 D N 0.305 120.700 120.400 -0.008 0.000 2.117 15 D HA -0.144 4.497 4.640 0.000 0.000 0.197 15 D C 2.222 178.518 176.300 -0.007 0.000 0.987 15 D CA 1.604 55.599 54.000 -0.008 0.000 0.829 15 D CB -0.456 40.336 40.800 -0.013 0.000 0.961 15 D HN 0.290 nan 8.370 nan 0.000 0.460 16 T N 0.705 115.253 114.554 -0.010 0.000 2.701 16 T HA -0.089 4.261 4.350 0.000 0.000 0.263 16 T C 2.054 176.756 174.700 0.003 0.000 1.040 16 T CA 1.581 63.676 62.100 -0.009 0.000 1.147 16 T CB -0.350 68.508 68.868 -0.017 0.000 0.865 16 T HN 0.195 nan 8.240 nan 0.000 0.426 17 A N 1.298 124.123 122.820 0.009 0.000 1.933 17 A HA -0.135 4.185 4.320 0.000 0.000 0.218 17 A C 2.544 180.139 177.584 0.017 0.000 1.175 17 A CA 2.105 54.153 52.037 0.018 0.000 0.628 17 A CB -1.283 17.731 19.000 0.023 0.000 0.814 17 A HN 0.480 nan 8.150 nan 0.000 0.444 18 T N -0.601 113.960 114.554 0.012 0.000 2.708 18 T HA -0.146 4.204 4.350 0.000 0.000 0.266 18 T C 2.279 176.986 174.700 0.011 0.000 1.037 18 T CA 1.746 63.852 62.100 0.011 0.000 1.146 18 T CB -0.364 68.508 68.868 0.006 0.000 0.865 18 T HN 0.544 nan 8.240 nan 0.000 0.435 19 S N 0.296 116.001 115.700 0.007 0.000 2.368 19 S HA -0.115 4.355 4.470 0.000 0.000 0.225 19 S C 2.152 176.758 174.600 0.010 0.000 1.030 19 S CA 1.170 59.373 58.200 0.006 0.000 0.999 19 S CB -0.525 62.675 63.200 0.001 0.000 0.844 19 S HN 0.289 nan 8.310 nan 0.000 0.459 20 V N 1.498 121.420 119.914 0.013 0.000 2.261 20 V HA -0.122 3.999 4.120 0.000 0.000 0.246 20 V C 2.350 178.459 176.094 0.024 0.000 1.047 20 V CA 1.899 64.210 62.300 0.018 0.000 1.015 20 V CB -0.618 31.219 31.823 0.023 0.000 0.642 20 V HN 0.528 nan 8.190 nan 0.000 0.446 21 I N 0.660 121.247 120.570 0.029 0.000 2.315 21 I HA -0.150 4.020 4.170 0.000 0.000 0.248 21 I C 1.948 178.085 176.117 0.033 0.000 1.117 21 I CA 1.560 62.882 61.300 0.037 0.000 1.404 21 I CB -0.567 37.456 38.000 0.038 0.000 1.071 21 I HN 0.306 nan 8.210 nan 0.000 0.419 22 N N 0.370 119.085 118.700 0.024 0.000 2.467 22 N HA 0.052 4.792 4.740 0.000 0.000 0.184 22 N C 1.660 177.182 175.510 0.020 0.000 1.106 22 N CA 0.888 53.951 53.050 0.021 0.000 0.892 22 N CB -0.012 38.485 38.487 0.015 0.000 0.969 22 N HN 0.495 nan 8.380 nan 0.000 0.454 23 G N 0.865 109.677 108.800 0.019 0.000 2.920 23 G HA2 0.119 4.079 3.960 0.000 0.000 0.208 23 G HA3 0.119 4.079 3.960 0.000 0.000 0.208 23 G C 0.761 175.672 174.900 0.018 0.000 1.159 23 G CA 0.018 45.128 45.100 0.016 0.000 0.784 23 G HN 0.335 nan 8.290 nan 0.000 0.535 24 I N -2.962 117.624 120.570 0.027 0.000 2.846 24 I HA 0.658 4.829 4.170 0.000 0.000 0.307 24 I C -2.690 173.457 176.117 0.050 0.000 1.053 24 I CA -3.038 58.282 61.300 0.034 0.000 1.050 24 I CB 1.764 39.784 38.000 0.033 0.000 1.239 24 I HN -0.299 nan 8.210 nan 0.000 0.439 25 P HA 0.148 nan 4.420 nan 0.000 0.269 25 P C -0.484 176.869 177.300 0.089 0.000 1.209 25 P CA -0.260 62.881 63.100 0.068 0.000 0.776 25 P CB 0.681 32.425 31.700 0.073 0.000 0.876 26 V N 2.246 122.202 119.914 0.071 0.000 2.599 26 V HA 0.222 4.342 4.120 0.000 0.000 0.300 26 V C 0.762 176.913 176.094 0.095 0.000 1.034 26 V CA 0.847 63.188 62.300 0.070 0.000 1.115 26 V CB 0.421 32.269 31.823 0.042 0.000 0.934 26 V HN 0.700 nan 8.190 nan 0.000 0.485 27 S N 2.244 118.007 115.700 0.105 0.000 2.536 27 S HA 0.359 4.829 4.470 0.000 0.000 0.271 27 S C 0.344 174.960 174.600 0.026 0.000 1.134 27 S CA -0.736 57.547 58.200 0.138 0.000 0.897 27 S CB 1.852 65.216 63.200 0.275 0.000 1.094 27 S HN 0.747 nan 8.310 nan 0.000 0.473 28 D N 2.324 122.688 120.400 -0.060 0.000 2.264 28 D HA 0.044 4.684 4.640 0.000 0.000 0.208 28 D C 0.854 176.819 176.300 -0.558 0.000 0.966 28 D CA 1.321 55.106 54.000 -0.358 0.000 0.864 28 D CB -0.046 40.411 40.800 -0.571 0.000 0.933 28 D HN 0.593 nan 8.370 nan 0.000 0.499 29 F N -1.514 118.351 119.950 -0.141 0.000 2.559 29 F HA 0.161 4.688 4.527 0.000 0.000 0.286 29 F C 0.337 175.887 175.800 -0.416 0.000 1.108 29 F CA 0.048 57.865 58.000 -0.305 0.000 1.436 29 F CB 0.274 38.896 39.000 -0.631 0.000 1.130 29 F HN -0.153 nan 8.300 nan 0.000 0.584 30 Y N -0.131 120.307 120.300 0.230 0.000 2.787 30 Y HA 0.301 4.851 4.550 0.000 0.000 0.352 30 Y C 0.787 176.735 175.900 0.081 0.000 1.027 30 Y CA -0.584 57.604 58.100 0.147 0.000 1.219 30 Y CB 0.714 39.258 38.460 0.139 0.000 1.110 30 Y HN -0.044 nan 8.280 nan 0.000 0.614 31 S N -0.830 114.952 115.700 0.137 0.000 2.632 31 S HA 0.334 4.804 4.470 0.000 0.000 0.237 31 S C -0.163 174.464 174.600 0.045 0.000 1.037 31 S CA -0.163 58.069 58.200 0.055 0.000 1.009 31 S CB 0.400 63.579 63.200 -0.034 0.000 0.974 31 S HN 0.146 nan 8.310 nan 0.000 0.544 32 V N 1.665 121.618 119.914 0.066 0.000 2.709 32 V HA 0.855 4.975 4.120 0.000 0.000 0.308 32 V C -0.148 175.986 176.094 0.067 0.000 1.062 32 V CA -0.564 61.766 62.300 0.051 0.000 0.901 32 V CB 1.434 33.279 31.823 0.038 0.000 1.003 32 V HN 0.530 nan 8.190 nan 0.000 0.425 33 A N 2.742 125.594 122.820 0.053 0.000 2.311 33 A HA 0.955 5.275 4.320 0.000 0.000 0.334 33 A C -0.229 177.384 177.584 0.048 0.000 1.139 33 A CA -0.497 51.572 52.037 0.054 0.000 0.830 33 A CB 1.879 20.906 19.000 0.045 0.000 1.234 33 A HN 0.913 nan 8.150 nan 0.000 0.483 34 S N -0.835 114.896 115.700 0.052 0.000 2.569 34 S HA 0.790 5.261 4.470 0.000 0.000 0.280 34 S C -0.835 173.797 174.600 0.054 0.000 1.111 34 S CA 0.152 58.382 58.200 0.051 0.000 0.887 34 S CB 1.592 64.824 63.200 0.055 0.000 1.095 34 S HN 2.095 nan 8.310 nan 0.000 0.476 35 A N 1.842 124.692 122.820 0.051 0.000 2.449 35 A HA 0.957 5.277 4.320 0.000 0.000 0.302 35 A C -0.580 177.041 177.584 0.061 0.000 1.048 35 A CA -0.332 51.737 52.037 0.054 0.000 0.708 35 A CB 1.448 20.464 19.000 0.027 0.000 1.274 35 A HN 1.509 nan 8.150 nan 0.000 0.410 36 A N 1.279 124.150 122.820 0.086 0.000 2.469 36 A HA 0.847 5.167 4.320 0.000 0.000 0.299 36 A C -1.042 176.599 177.584 0.094 0.000 1.098 36 A CA -0.452 51.639 52.037 0.091 0.000 0.737 36 A CB 1.098 20.147 19.000 0.083 0.000 1.312 36 A HN 1.377 nan 8.150 nan 0.000 0.414 37 I N 1.065 121.689 120.570 0.089 0.000 2.530 37 I HA 0.534 4.705 4.170 0.000 0.000 0.297 37 I C 0.560 176.744 176.117 0.111 0.000 1.011 37 I CA -0.327 61.009 61.300 0.060 0.000 1.107 37 I CB 2.113 40.124 38.000 0.018 0.000 1.285 37 I HN 0.868 nan 8.210 nan 0.000 0.436 38 S N 3.519 119.291 115.700 0.120 0.000 2.681 38 S HA 0.189 4.659 4.470 0.000 0.000 0.270 38 S C 0.775 175.432 174.600 0.096 0.000 1.209 38 S CA -0.162 58.120 58.200 0.136 0.000 0.988 38 S CB 1.212 64.540 63.200 0.214 0.000 1.006 38 S HN 0.739 nan 8.310 nan 0.000 0.558 39 D N 0.242 120.697 120.400 0.091 0.000 2.264 39 D HA -0.160 4.480 4.640 0.000 0.000 0.208 39 D C 0.764 177.098 176.300 0.056 0.000 0.966 39 D CA 1.189 55.234 54.000 0.074 0.000 0.864 39 D CB -0.647 40.193 40.800 0.066 0.000 0.933 39 D HN 0.729 nan 8.370 nan 0.000 0.499 40 D N -1.119 119.315 120.400 0.057 0.000 2.342 40 D HA 0.211 4.851 4.640 0.000 0.000 0.221 40 D C 1.537 177.846 176.300 0.014 0.000 1.101 40 D CA 0.275 54.297 54.000 0.037 0.000 0.837 40 D CB -0.151 40.674 40.800 0.042 0.000 0.938 40 D HN 0.322 nan 8.370 nan 0.000 0.508 41 G N 0.476 109.281 108.800 0.007 0.000 2.157 41 G HA2 -0.291 3.670 3.960 0.000 0.000 0.239 41 G HA3 -0.291 3.670 3.960 0.000 0.000 0.239 41 G C 0.110 174.960 174.900 -0.084 0.000 0.982 41 G CA -0.346 44.736 45.100 -0.030 0.000 0.650 41 G HN 0.426 nan 8.290 nan 0.000 0.527 42 R N -0.070 120.368 120.500 -0.104 0.000 2.308 42 R HA 0.517 4.857 4.340 0.000 0.000 0.305 42 R C -0.069 175.922 176.300 -0.516 0.000 1.053 42 R CA -0.420 55.498 56.100 -0.304 0.000 0.957 42 R CB 1.708 31.846 30.300 -0.271 0.000 1.022 42 R HN 0.082 nan 8.270 nan 0.000 0.461 43 V N 4.966 124.516 119.914 -0.606 0.000 2.435 43 V HA 0.445 4.565 4.120 0.000 0.000 0.290 43 V C -0.638 175.022 176.094 -0.724 0.000 1.030 43 V CA -0.466 61.551 62.300 -0.471 0.000 0.881 43 V CB 1.035 32.720 31.823 -0.231 0.000 0.983 43 V HN 0.508 nan 8.190 nan 0.000 0.445 44 F N 2.258 122.206 119.950 -0.003 0.000 2.551 44 F HA 0.760 5.287 4.527 0.000 0.000 0.316 44 F C 0.360 176.161 175.800 0.001 0.000 1.089 44 F CA -0.476 57.523 58.000 -0.001 0.000 0.915 44 F CB 2.340 41.338 39.000 -0.003 0.000 1.186 44 F HN 0.531 nan 8.300 nan 0.000 0.456 45 S N 0.539 116.348 115.700 0.180 0.000 2.661 45 S HA 1.033 5.504 4.470 0.000 0.000 0.285 45 S C -0.626 174.031 174.600 0.095 0.000 1.138 45 S CA -0.550 57.714 58.200 0.106 0.000 0.855 45 S CB 2.199 65.434 63.200 0.058 0.000 1.136 45 S HN 1.252 nan 8.310 nan 0.000 0.484 46 G N -0.648 108.195 108.800 0.072 0.000 2.495 46 G HA2 0.620 4.580 3.960 0.000 0.000 0.294 46 G HA3 0.620 4.580 3.960 0.000 0.000 0.294 46 G C -1.159 173.778 174.900 0.063 0.000 1.397 46 G CA -0.070 45.066 45.100 0.061 0.000 0.790 46 G HN 1.856 nan 8.290 nan 0.000 0.486 47 V N -1.155 118.801 119.914 0.069 0.000 3.001 47 V HA 0.806 4.927 4.120 0.000 0.000 0.314 47 V C 0.096 176.274 176.094 0.140 0.000 1.099 47 V CA -0.850 61.510 62.300 0.100 0.000 0.989 47 V CB 1.796 33.682 31.823 0.105 0.000 1.040 47 V HN 1.191 nan 8.190 nan 0.000 0.434 48 N N 1.640 120.441 118.700 0.168 0.000 2.326 48 N HA 0.262 5.002 4.740 0.000 0.000 0.239 48 N C -0.714 174.979 175.510 0.306 0.000 1.301 48 N CA -0.138 53.025 53.050 0.189 0.000 0.909 48 N CB 1.544 40.122 38.487 0.150 0.000 1.156 48 N HN 0.724 nan 8.380 nan 0.000 0.462 49 V N 1.384 121.459 119.914 0.269 0.000 2.398 49 V HA 0.117 4.237 4.120 0.000 0.000 0.282 49 V C -1.077 175.175 176.094 0.262 0.000 1.014 49 V CA -0.878 61.609 62.300 0.313 0.000 0.838 49 V CB 0.006 31.990 31.823 0.267 0.000 1.018 49 V HN 0.669 nan 8.190 nan 0.000 0.432 50 Y N 5.037 125.406 120.300 0.116 0.000 2.402 50 Y HA 0.574 5.124 4.550 0.000 0.000 0.333 50 Y C -0.139 175.913 175.900 0.253 0.000 1.076 50 Y CA -0.004 58.169 58.100 0.122 0.000 1.299 50 Y CB 0.248 38.704 38.460 -0.006 0.000 1.197 50 Y HN 0.738 nan 8.280 nan 0.000 0.517 51 H N 6.981 125.804 119.070 -0.412 0.000 3.112 51 H HA 0.061 4.617 4.556 0.000 0.000 0.347 51 H C -0.155 174.930 175.328 -0.405 0.000 1.188 51 H CA -0.481 55.296 56.048 -0.453 0.000 1.240 51 H CB 0.751 30.358 29.762 -0.259 0.000 1.920 51 H HN 0.661 nan 8.280 nan 0.000 0.535 52 F N 2.868 122.409 119.950 -0.681 0.000 2.333 52 F HA -0.021 4.506 4.527 0.000 0.000 0.300 52 F C 0.856 176.634 175.800 -0.037 0.000 1.083 52 F CA 0.708 58.526 58.000 -0.304 0.000 1.395 52 F CB -0.316 38.497 39.000 -0.312 0.000 1.056 52 F HN 0.194 nan 8.300 nan 0.000 0.529 53 N N 0.938 119.367 118.700 -0.452 0.000 2.449 53 N HA 0.149 4.889 4.740 0.000 0.000 0.191 53 N C 1.225 176.686 175.510 -0.080 0.000 1.161 53 N CA 0.902 53.808 53.050 -0.239 0.000 0.863 53 N CB 0.128 38.427 38.487 -0.314 0.000 0.980 53 N HN 0.573 nan 8.380 nan 0.000 0.458 54 G N -0.400 108.387 108.800 -0.021 0.000 2.288 54 G HA2 -0.160 3.800 3.960 0.000 0.000 0.205 54 G HA3 -0.160 3.800 3.960 0.000 0.000 0.205 54 G C 0.410 175.321 174.900 0.018 0.000 1.071 54 G CA -0.346 44.760 45.100 0.010 0.000 0.788 54 G HN 0.513 nan 8.290 nan 0.000 0.491 55 G N 0.730 109.555 108.800 0.042 0.000 2.321 55 G HA2 0.462 4.422 3.960 0.000 0.000 0.237 55 G HA3 0.462 4.422 3.960 0.000 0.000 0.237 55 G C -1.038 173.916 174.900 0.090 0.000 1.282 55 G CA 0.048 45.185 45.100 0.062 0.000 0.886 55 G HN 0.381 nan 8.290 nan 0.000 0.528 56 P HA 0.124 nan 4.420 nan 0.000 0.271 56 P C 0.454 177.815 177.300 0.101 0.000 1.216 56 P CA -0.451 62.695 63.100 0.076 0.000 0.776 56 P CB 0.703 32.441 31.700 0.064 0.000 0.881 57 C N 2.004 121.355 119.300 0.086 0.000 2.745 57 C HA 0.163 4.623 4.460 0.000 0.000 0.387 57 C C 2.558 177.598 174.990 0.082 0.000 1.312 57 C CA 0.636 59.704 59.018 0.083 0.000 2.204 57 C CB -0.518 27.260 27.740 0.063 0.000 2.686 57 C HN 0.757 nan 8.230 nan 0.000 0.705 58 A N 1.036 123.905 122.820 0.081 0.000 1.917 58 A HA -0.190 4.130 4.320 0.000 0.000 0.219 58 A C 1.909 179.533 177.584 0.066 0.000 1.182 58 A CA 2.170 54.254 52.037 0.078 0.000 0.633 58 A CB -0.578 18.465 19.000 0.072 0.000 0.819 58 A HN 0.947 nan 8.150 nan 0.000 0.448 59 E N 0.102 120.338 120.200 0.060 0.000 2.118 59 E HA -0.147 4.203 4.350 0.000 0.000 0.195 59 E C 1.877 178.511 176.600 0.057 0.000 0.992 59 E CA 1.332 57.765 56.400 0.056 0.000 0.804 59 E CB -0.316 29.416 29.700 0.052 0.000 0.741 59 E HN 0.675 nan 8.360 nan 0.000 0.458 60 L N -0.145 121.113 121.223 0.059 0.000 2.179 60 L HA -0.079 4.261 4.340 0.000 0.000 0.208 60 L C 2.216 179.117 176.870 0.051 0.000 1.096 60 L CA 0.391 55.266 54.840 0.058 0.000 0.779 60 L CB -0.372 41.719 42.059 0.054 0.000 0.922 60 L HN 0.067 nan 8.230 nan 0.000 0.443 61 V N -0.250 119.697 119.914 0.054 0.000 2.295 61 V HA -0.252 3.868 4.120 0.000 0.000 0.246 61 V C 2.535 178.651 176.094 0.038 0.000 1.049 61 V CA 1.557 63.885 62.300 0.048 0.000 1.024 61 V CB -0.329 31.530 31.823 0.061 0.000 0.648 61 V HN 0.189 nan 8.190 nan 0.000 0.447 62 V N -0.071 119.872 119.914 0.048 0.000 2.332 62 V HA -0.287 3.833 4.120 0.000 0.000 0.248 62 V C 2.324 178.420 176.094 0.003 0.000 1.055 62 V CA 2.055 64.385 62.300 0.049 0.000 1.038 62 V CB -0.597 31.267 31.823 0.069 0.000 0.651 62 V HN 0.462 nan 8.190 nan 0.000 0.450 63 L N 0.247 121.481 121.223 0.017 0.000 2.083 63 L HA -0.109 4.232 4.340 0.000 0.000 0.209 63 L C 2.639 179.504 176.870 -0.009 0.000 1.083 63 L CA 1.784 56.638 54.840 0.023 0.000 0.752 63 L CB -1.221 40.900 42.059 0.103 0.000 0.899 63 L HN 0.487 nan 8.230 nan 0.000 0.433 64 G N -0.472 108.324 108.800 -0.006 0.000 2.408 64 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 64 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 64 G C 1.610 176.465 174.900 -0.074 0.000 1.150 64 G CA 0.721 45.806 45.100 -0.025 0.000 0.776 64 G HN 0.179 nan 8.290 nan 0.000 0.542 65 V N 1.470 121.332 119.914 -0.087 0.000 2.307 65 V HA -0.104 4.017 4.120 0.000 0.000 0.245 65 V C 3.311 179.166 176.094 -0.398 0.000 1.045 65 V CA 1.998 64.219 62.300 -0.131 0.000 1.024 65 V CB -0.800 31.013 31.823 -0.017 0.000 0.651 65 V HN 0.460 nan 8.190 nan 0.000 0.449 66 A N 0.052 122.537 122.820 -0.558 0.000 1.877 66 A HA -0.121 4.199 4.320 0.000 0.000 0.216 66 A C 2.426 179.693 177.584 -0.527 0.000 1.186 66 A CA 2.132 53.562 52.037 -1.011 0.000 0.620 66 A CB -0.851 17.802 19.000 -0.577 0.000 0.822 66 A HN 0.568 nan 8.150 nan 0.000 0.443 67 A N -0.157 122.516 122.820 -0.244 0.000 1.933 67 A HA 0.155 4.475 4.320 0.000 0.000 0.218 67 A C 2.462 179.974 177.584 -0.119 0.000 1.175 67 A CA 2.031 53.996 52.037 -0.120 0.000 0.628 67 A CB -0.980 17.994 19.000 -0.043 0.000 0.814 67 A HN 1.122 nan 8.150 nan 0.000 0.444 68 A N -0.497 122.244 122.820 -0.132 0.000 2.019 68 A HA 0.217 4.537 4.320 0.000 0.000 0.219 68 A C 2.178 179.712 177.584 -0.083 0.000 1.164 68 A CA 1.762 53.747 52.037 -0.087 0.000 0.644 68 A CB -0.617 18.342 19.000 -0.067 0.000 0.805 68 A HN 1.088 nan 8.150 nan 0.000 0.449 69 A N -1.893 120.833 122.820 -0.157 0.000 2.275 69 A HA 0.434 4.754 4.320 0.000 0.000 0.212 69 A C 1.718 179.283 177.584 -0.033 0.000 1.201 69 A CA 1.065 53.060 52.037 -0.071 0.000 0.843 69 A CB -0.836 18.128 19.000 -0.060 0.000 0.873 69 A HN 1.819 nan 8.150 nan 0.000 0.492 70 G N -1.518 107.245 108.800 -0.062 0.000 2.153 70 G HA2 0.020 3.980 3.960 0.000 0.000 0.252 70 G HA3 0.020 3.980 3.960 0.000 0.000 0.252 70 G C 0.390 175.292 174.900 0.002 0.000 0.994 70 G CA 0.331 45.420 45.100 -0.018 0.000 0.698 70 G HN 1.635 nan 8.290 nan 0.000 0.521 71 A N 0.764 123.562 122.820 -0.037 0.000 2.527 71 A HA 0.672 4.992 4.320 0.000 0.000 0.313 71 A C 1.530 179.140 177.584 0.043 0.000 1.410 71 A CA 1.164 53.221 52.037 0.033 0.000 1.060 71 A CB -0.003 19.049 19.000 0.087 0.000 1.137 71 A HN 1.356 nan 8.150 nan 0.000 0.542 72 T N -0.523 114.076 114.554 0.075 0.000 3.067 72 T HA 0.111 4.462 4.350 0.000 0.000 0.257 72 T C 0.673 175.483 174.700 0.182 0.000 1.105 72 T CA 0.784 62.947 62.100 0.105 0.000 1.104 72 T CB -0.148 68.754 68.868 0.055 0.000 0.925 72 T HN 0.513 nan 8.240 nan 0.000 0.498 73 K N 1.097 121.585 120.400 0.145 0.000 2.483 73 K HA 0.568 4.888 4.320 0.000 0.000 0.256 73 K C -1.426 175.228 176.600 0.091 0.000 0.961 73 K CA -0.777 55.601 56.287 0.151 0.000 0.873 73 K CB 0.854 33.414 32.500 0.100 0.000 1.107 73 K HN 0.229 nan 8.250 nan 0.000 0.432 74 L N 3.943 125.174 121.223 0.013 0.000 2.307 74 L HA 0.389 4.729 4.340 0.000 0.000 0.284 74 L C 1.201 178.050 176.870 -0.035 0.000 1.023 74 L CA -0.546 54.241 54.840 -0.088 0.000 0.810 74 L CB 1.914 43.739 42.059 -0.390 0.000 1.231 74 L HN 0.857 nan 8.230 nan 0.000 0.423 75 T N -2.586 111.979 114.554 0.018 0.000 3.000 75 T HA 0.197 4.547 4.350 0.000 0.000 0.248 75 T C 0.361 174.884 174.700 -0.294 0.000 1.034 75 T CA 0.199 62.264 62.100 -0.058 0.000 1.060 75 T CB 0.119 69.050 68.868 0.105 0.000 0.983 75 T HN 0.564 nan 8.240 nan 0.000 0.482 76 H N -0.417 118.653 119.070 0.001 0.000 3.012 76 H HA 0.805 5.362 4.556 0.001 0.000 0.367 76 H C -1.437 173.892 175.328 0.002 0.000 1.211 76 H CA -0.865 55.185 56.048 0.004 0.000 1.139 76 H CB 2.189 31.953 29.762 0.005 0.000 1.838 76 H HN 0.289 nan 8.280 nan 0.000 0.550 77 I N 1.525 122.168 120.570 0.121 0.000 2.918 77 I HA 0.607 4.777 4.170 0.000 0.000 0.301 77 I C -1.576 174.581 176.117 0.065 0.000 1.312 77 I CA -0.897 60.447 61.300 0.073 0.000 1.007 77 I CB 1.973 39.998 38.000 0.042 0.000 1.281 77 I HN 0.495 nan 8.210 nan 0.000 0.440 78 V N 5.694 125.639 119.914 0.052 0.000 3.114 78 V HA 0.945 5.066 4.120 0.000 0.000 0.308 78 V C -1.176 174.941 176.094 0.038 0.000 1.168 78 V CA -0.122 62.203 62.300 0.042 0.000 1.015 78 V CB 2.113 33.958 31.823 0.036 0.000 1.050 78 V HN 0.911 nan 8.190 nan 0.000 0.433 79 A N 5.687 128.526 122.820 0.033 0.000 2.365 79 A HA 0.927 5.247 4.320 0.000 0.000 0.318 79 A C -1.343 176.256 177.584 0.024 0.000 1.091 79 A CA -0.596 51.459 52.037 0.031 0.000 0.763 79 A CB 1.331 20.349 19.000 0.031 0.000 1.248 79 A HN 0.641 nan 8.150 nan 0.000 0.442 80 I N 1.585 122.170 120.570 0.024 0.000 2.533 80 I HA 0.494 4.664 4.170 0.000 0.000 0.290 80 I C 0.666 176.793 176.117 0.017 0.000 1.056 80 I CA -0.407 60.904 61.300 0.018 0.000 1.057 80 I CB 1.183 39.194 38.000 0.018 0.000 1.240 80 I HN 0.815 nan 8.210 nan 0.000 0.423 81 A N 5.759 128.585 122.820 0.010 0.000 2.366 81 A HA 0.436 4.757 4.320 0.000 0.000 0.249 81 A C 0.396 177.985 177.584 0.008 0.000 1.084 81 A CA -0.308 51.732 52.037 0.005 0.000 0.794 81 A CB 0.145 19.142 19.000 -0.005 0.000 1.034 81 A HN 0.835 nan 8.150 nan 0.000 0.491 82 N N -0.430 118.274 118.700 0.007 0.000 2.379 82 N HA 0.156 4.896 4.740 0.000 0.000 0.260 82 N C -0.017 175.497 175.510 0.006 0.000 1.254 82 N CA 0.248 53.306 53.050 0.013 0.000 0.958 82 N CB 0.160 38.659 38.487 0.021 0.000 1.208 82 N HN 0.833 nan 8.380 nan 0.000 0.532 83 E N -2.027 118.179 120.200 0.010 0.000 2.513 83 E HA -0.198 4.153 4.350 0.000 0.000 0.257 83 E C 0.405 177.008 176.600 0.004 0.000 1.098 83 E CA 0.705 57.109 56.400 0.006 0.000 0.752 83 E CB -1.769 27.932 29.700 0.001 0.000 1.324 83 E HN 1.091 nan 8.360 nan 0.000 0.403 84 G N -0.822 107.982 108.800 0.006 0.000 2.162 84 G HA2 -0.392 3.568 3.960 0.000 0.000 0.260 84 G HA3 -0.392 3.568 3.960 0.000 0.000 0.260 84 G C 0.548 175.450 174.900 0.003 0.000 0.976 84 G CA 0.775 45.877 45.100 0.005 0.000 0.655 84 G HN 0.401 nan 8.290 nan 0.000 0.533 85 R N -0.070 120.431 120.500 0.002 0.000 2.225 85 R HA 0.622 4.963 4.340 0.000 0.000 0.139 85 R C 1.269 177.571 176.300 0.002 0.000 0.745 85 R CA 0.344 56.444 56.100 -0.000 0.000 1.634 85 R CB -0.059 30.239 30.300 -0.004 0.000 1.019 85 R HN 0.552 nan 8.270 nan 0.000 0.629 86 G N -0.518 108.283 108.800 0.002 0.000 2.731 86 G HA2 0.391 4.351 3.960 0.000 0.000 0.309 86 G HA3 0.391 4.351 3.960 0.000 0.000 0.309 86 G C -1.010 173.894 174.900 0.005 0.000 1.273 86 G CA -1.025 44.077 45.100 0.004 0.000 0.798 86 G HN 0.297 nan 8.290 nan 0.000 0.509 87 I N 0.889 121.463 120.570 0.007 0.000 2.683 87 I HA 0.159 4.329 4.170 0.000 0.000 0.286 87 I C -0.230 175.892 176.117 0.008 0.000 1.175 87 I CA 0.427 61.733 61.300 0.010 0.000 1.429 87 I CB 0.433 38.439 38.000 0.011 0.000 1.371 87 I HN 0.075 nan 8.210 nan 0.000 0.569 88 L N 6.008 127.237 121.223 0.010 0.000 2.322 88 L HA 0.375 4.715 4.340 0.000 0.000 0.281 88 L C 0.192 177.070 176.870 0.013 0.000 1.014 88 L CA -0.527 54.318 54.840 0.007 0.000 0.815 88 L CB 1.672 43.734 42.059 0.005 0.000 1.247 88 L HN 0.559 nan 8.230 nan 0.000 0.421 89 S N 3.238 118.945 115.700 0.011 0.000 2.579 89 S HA 0.194 4.665 4.470 0.000 0.000 0.275 89 S C -2.156 172.454 174.600 0.017 0.000 1.345 89 S CA -0.782 57.427 58.200 0.015 0.000 1.031 89 S CB 0.162 63.370 63.200 0.013 0.000 0.892 89 S HN 0.430 nan 8.310 nan 0.000 0.529 90 P HA 0.118 nan 4.420 nan 0.000 0.268 90 P C 0.399 177.712 177.300 0.022 0.000 1.204 90 P CA -0.474 62.642 63.100 0.026 0.000 0.768 90 P CB -0.195 31.523 31.700 0.031 0.000 0.842 91 C N 1.250 120.563 119.300 0.022 0.000 2.758 91 C HA 0.376 4.837 4.460 0.000 0.000 0.371 91 C C 2.351 177.354 174.990 0.022 0.000 1.342 91 C CA 0.439 59.468 59.018 0.019 0.000 2.257 91 C CB -0.888 26.863 27.740 0.019 0.000 2.621 91 C HN 0.743 nan 8.230 nan 0.000 0.730 92 G N 0.149 108.960 108.800 0.018 0.000 2.418 92 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 92 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 92 G C 1.763 176.674 174.900 0.020 0.000 1.158 92 G CA 0.903 46.014 45.100 0.019 0.000 0.771 92 G HN 0.974 nan 8.290 nan 0.000 0.545 93 R N -0.448 120.061 120.500 0.016 0.000 2.083 93 R HA -0.101 4.239 4.340 0.000 0.000 0.237 93 R C 2.594 178.909 176.300 0.025 0.000 1.137 93 R CA 1.813 57.920 56.100 0.012 0.000 0.951 93 R CB -0.741 29.565 30.300 0.009 0.000 0.851 93 R HN 0.351 nan 8.270 nan 0.000 0.434 94 C N 0.340 119.660 119.300 0.033 0.000 2.413 94 C HA -0.054 4.407 4.460 0.000 0.000 0.276 94 C C 2.637 177.657 174.990 0.050 0.000 1.248 94 C CA 0.935 59.980 59.018 0.044 0.000 1.742 94 C CB -1.008 26.758 27.740 0.044 0.000 2.017 94 C HN 0.551 nan 8.230 nan 0.000 0.481 95 R N 0.270 120.797 120.500 0.044 0.000 2.083 95 R HA -0.210 4.131 4.340 0.000 0.000 0.237 95 R C 2.271 178.606 176.300 0.059 0.000 1.137 95 R CA 1.841 57.970 56.100 0.048 0.000 0.951 95 R CB -0.444 29.880 30.300 0.040 0.000 0.851 95 R HN 0.488 nan 8.270 nan 0.000 0.434 96 Q N 0.606 120.440 119.800 0.056 0.000 2.050 96 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 96 Q C 2.026 178.075 176.000 0.083 0.000 0.980 96 Q CA 1.738 57.583 55.803 0.070 0.000 0.840 96 Q CB -0.144 28.624 28.738 0.049 0.000 0.898 96 Q HN 0.154 nan 8.270 nan 0.000 0.424 97 V N 0.426 120.381 119.914 0.068 0.000 2.343 97 V HA -0.262 3.859 4.120 0.000 0.000 0.247 97 V C 2.307 178.471 176.094 0.117 0.000 1.051 97 V CA 1.743 64.096 62.300 0.088 0.000 1.036 97 V CB -0.621 31.245 31.823 0.071 0.000 0.654 97 V HN 0.362 nan 8.190 nan 0.000 0.451 98 L N 0.059 121.350 121.223 0.113 0.000 2.046 98 L HA -0.150 4.190 4.340 0.000 0.000 0.208 98 L C 2.751 179.694 176.870 0.121 0.000 1.077 98 L CA 1.613 56.537 54.840 0.140 0.000 0.747 98 L CB -0.802 41.319 42.059 0.104 0.000 0.896 98 L HN 0.354 nan 8.230 nan 0.000 0.432 99 A N -0.221 122.654 122.820 0.092 0.000 1.902 99 A HA -0.226 4.094 4.320 0.000 0.000 0.217 99 A C 1.948 179.576 177.584 0.073 0.000 1.181 99 A CA 2.004 54.085 52.037 0.074 0.000 0.623 99 A CB -0.487 18.552 19.000 0.066 0.000 0.818 99 A HN 0.365 nan 8.150 nan 0.000 0.443 100 D N -0.222 120.244 120.400 0.110 0.000 2.123 100 D HA -0.041 4.600 4.640 0.000 0.000 0.200 100 D C 1.873 178.207 176.300 0.057 0.000 0.976 100 D CA 1.083 55.167 54.000 0.140 0.000 0.831 100 D CB -0.140 40.856 40.800 0.327 0.000 0.974 100 D HN 0.461 nan 8.370 nan 0.000 0.469 101 L N -0.724 120.510 121.223 0.018 0.000 2.408 101 L HA 0.076 4.416 4.340 0.000 0.000 0.215 101 L C 0.526 177.124 176.870 -0.453 0.000 1.081 101 L CA 0.533 55.269 54.840 -0.173 0.000 0.840 101 L CB 0.312 42.277 42.059 -0.156 0.000 1.002 101 L HN 0.026 nan 8.230 nan 0.000 0.468 102 H N 0.270 119.360 119.070 0.033 0.000 2.511 102 H HA 0.269 4.826 4.556 0.001 0.000 0.228 102 H C -2.397 172.935 175.328 0.008 0.000 1.424 102 H CA -1.940 54.118 56.048 0.017 0.000 1.321 102 H CB 0.374 30.147 29.762 0.019 0.000 1.720 102 H HN -0.052 nan 8.280 nan 0.000 0.512 103 P HA -0.020 nan 4.420 nan 0.000 0.262 103 P C 1.264 178.584 177.300 0.033 0.000 1.182 103 P CA 1.314 64.435 63.100 0.035 0.000 0.761 103 P CB 0.684 32.388 31.700 0.005 0.000 0.795 104 G N 2.842 111.652 108.800 0.018 0.000 2.179 104 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 104 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 104 G C 0.275 175.154 174.900 -0.035 0.000 0.977 104 G CA -0.065 45.031 45.100 -0.007 0.000 0.641 104 G HN 0.628 nan 8.290 nan 0.000 0.533 105 I N 1.102 121.665 120.570 -0.012 0.000 2.775 105 I HA 0.257 4.427 4.170 0.000 0.000 0.290 105 I C 0.469 176.534 176.117 -0.088 0.000 1.203 105 I CA 0.289 61.553 61.300 -0.061 0.000 1.433 105 I CB 0.270 38.268 38.000 -0.003 0.000 1.354 105 I HN 0.101 nan 8.210 nan 0.000 0.579 106 K N 7.195 127.484 120.400 -0.185 0.000 2.213 106 K HA 0.569 4.889 4.320 0.000 0.000 0.270 106 K C -0.576 176.009 176.600 -0.025 0.000 1.002 106 K CA -0.659 55.559 56.287 -0.115 0.000 0.868 106 K CB 1.606 34.007 32.500 -0.164 0.000 1.093 106 K HN 0.652 nan 8.250 nan 0.000 0.454 107 A N 4.053 126.880 122.820 0.011 0.000 2.309 107 A HA 0.437 4.757 4.320 0.000 0.000 0.298 107 A C -0.161 177.451 177.584 0.047 0.000 1.165 107 A CA -0.714 51.344 52.037 0.035 0.000 0.821 107 A CB 0.169 19.187 19.000 0.029 0.000 1.102 107 A HN 0.750 nan 8.150 nan 0.000 0.500 108 I N 2.820 123.423 120.570 0.055 0.000 2.342 108 I HA 0.421 4.592 4.170 0.000 0.000 0.291 108 I C 0.048 176.186 176.117 0.034 0.000 1.010 108 I CA -0.203 61.128 61.300 0.050 0.000 1.308 108 I CB 1.257 39.288 38.000 0.052 0.000 1.400 108 I HN 0.567 nan 8.210 nan 0.000 0.488 109 V N 5.035 124.967 119.914 0.029 0.000 3.130 109 V HA 0.541 4.661 4.120 0.000 0.000 0.310 109 V C -0.246 175.859 176.094 0.017 0.000 1.158 109 V CA -1.110 61.203 62.300 0.021 0.000 1.029 109 V CB 2.043 33.878 31.823 0.020 0.000 1.057 109 V HN 0.357 nan 8.190 nan 0.000 0.436 110 I N 2.165 122.743 120.570 0.013 0.000 2.752 110 I HA 0.544 4.715 4.170 0.000 0.000 0.287 110 I C 0.974 177.097 176.117 0.011 0.000 1.188 110 I CA 1.315 62.621 61.300 0.010 0.000 1.427 110 I CB 0.442 38.446 38.000 0.007 0.000 1.365 110 I HN 1.097 nan 8.210 nan 0.000 0.585 111 G N 3.329 112.135 108.800 0.010 0.000 2.733 111 G HA2 0.510 4.471 3.960 0.000 0.000 0.288 111 G HA3 0.510 4.471 3.960 0.000 0.000 0.288 111 G C 0.504 175.408 174.900 0.007 0.000 1.373 111 G CA 0.135 45.241 45.100 0.009 0.000 0.895 111 G HN 0.595 nan 8.290 nan 0.000 0.479 112 K N -0.551 119.853 120.400 0.007 0.000 2.057 112 K HA 0.050 4.370 4.320 0.000 0.000 0.207 112 K C 1.656 178.259 176.600 0.005 0.000 1.049 112 K CA 2.115 58.406 56.287 0.005 0.000 0.931 112 K CB -0.597 31.906 32.500 0.005 0.000 0.714 112 K HN 0.650 nan 8.250 nan 0.000 0.440 113 E N -1.181 119.022 120.200 0.005 0.000 2.481 113 E HA 0.330 4.680 4.350 0.000 0.000 0.198 113 E C 0.349 176.952 176.600 0.004 0.000 1.027 113 E CA 0.068 56.471 56.400 0.005 0.000 0.900 113 E CB 0.691 30.394 29.700 0.005 0.000 0.993 113 E HN 0.607 nan 8.360 nan 0.000 0.482 114 G N 1.746 110.549 108.800 0.005 0.000 2.361 114 G HA2 -0.007 3.953 3.960 0.000 0.000 0.305 114 G HA3 -0.007 3.953 3.960 0.000 0.000 0.305 114 G C -3.154 171.750 174.900 0.008 0.000 1.367 114 G CA -1.275 43.829 45.100 0.005 0.000 0.951 114 G HN -0.215 nan 8.290 nan 0.000 0.615 115 P HA 0.328 nan 4.420 nan 0.000 0.269 115 P C -0.401 176.909 177.300 0.017 0.000 1.215 115 P CA 0.030 63.138 63.100 0.013 0.000 0.780 115 P CB 0.595 32.302 31.700 0.012 0.000 0.898 116 K N 1.407 121.820 120.400 0.022 0.000 2.400 116 K HA 0.737 5.057 4.320 0.000 0.000 0.246 116 K C -0.948 175.676 176.600 0.039 0.000 0.995 116 K CA -0.940 55.364 56.287 0.028 0.000 0.840 116 K CB 1.757 34.270 32.500 0.023 0.000 1.293 116 K HN 0.259 nan 8.250 nan 0.000 0.445 117 M N 2.301 121.931 119.600 0.050 0.000 2.085 117 M HA 0.301 4.782 4.480 0.000 0.000 0.309 117 M C -1.296 175.031 176.300 0.045 0.000 0.947 117 M CA -1.061 54.282 55.300 0.071 0.000 0.918 117 M CB 1.918 34.597 32.600 0.132 0.000 1.504 117 M HN 0.325 nan 8.290 nan 0.000 0.420 118 V N 2.540 122.472 119.914 0.030 0.000 2.409 118 V HA 0.540 4.660 4.120 0.000 0.000 0.291 118 V C 0.457 176.553 176.094 0.002 0.000 1.020 118 V CA -1.089 61.220 62.300 0.016 0.000 0.848 118 V CB 1.506 33.340 31.823 0.018 0.000 0.990 118 V HN 0.962 nan 8.190 nan 0.000 0.430 119 A N 3.750 126.566 122.820 -0.007 0.000 2.584 119 A HA 0.209 4.529 4.320 0.000 0.000 0.239 119 A C 1.459 179.044 177.584 0.001 0.000 1.043 119 A CA 0.709 52.738 52.037 -0.014 0.000 0.756 119 A CB 0.392 19.385 19.000 -0.011 0.000 0.963 119 A HN 1.140 nan 8.150 nan 0.000 0.511 120 V N 2.405 122.322 119.914 0.005 0.000 2.453 120 V HA -0.248 3.872 4.120 0.000 0.000 0.252 120 V C 2.156 178.264 176.094 0.023 0.000 1.068 120 V CA 2.953 65.265 62.300 0.020 0.000 1.070 120 V CB -0.734 31.108 31.823 0.033 0.000 0.664 120 V HN 1.021 nan 8.190 nan 0.000 0.461 121 E N 0.113 120.324 120.200 0.019 0.000 2.153 121 E HA -0.211 4.139 4.350 0.000 0.000 0.194 121 E C 2.112 178.723 176.600 0.018 0.000 0.988 121 E CA 1.605 58.016 56.400 0.019 0.000 0.811 121 E CB -0.230 29.478 29.700 0.013 0.000 0.746 121 E HN 0.735 nan 8.360 nan 0.000 0.466 122 E N 0.016 120.224 120.200 0.014 0.000 2.347 122 E HA -0.058 4.292 4.350 0.000 0.000 0.196 122 E C 1.403 178.013 176.600 0.017 0.000 1.008 122 E CA 0.382 56.791 56.400 0.014 0.000 0.852 122 E CB 0.020 29.727 29.700 0.012 0.000 0.783 122 E HN 0.292 nan 8.360 nan 0.000 0.505 123 L N 0.443 121.678 121.223 0.020 0.000 2.599 123 L HA 0.073 4.414 4.340 0.000 0.000 0.230 123 L C 0.671 177.556 176.870 0.026 0.000 1.141 123 L CA 0.274 55.127 54.840 0.022 0.000 0.877 123 L CB 0.223 42.296 42.059 0.023 0.000 1.009 123 L HN 0.058 nan 8.230 nan 0.000 0.447 124 L N 1.592 122.832 121.223 0.029 0.000 2.529 124 L HA 0.339 4.680 4.340 0.000 0.000 0.246 124 L C -2.271 174.620 176.870 0.033 0.000 1.394 124 L CA -1.627 53.235 54.840 0.036 0.000 0.906 124 L CB 0.983 43.070 42.059 0.047 0.000 1.170 124 L HN -0.137 nan 8.230 nan 0.000 0.501 125 P HA -0.057 nan 4.420 nan 0.000 0.268 125 P C 0.532 177.851 177.300 0.032 0.000 1.208 125 P CA 0.507 63.622 63.100 0.025 0.000 0.777 125 P CB 1.054 32.767 31.700 0.020 0.000 0.875 126 S N 1.046 116.764 115.700 0.030 0.000 3.524 126 S HA -0.206 4.265 4.470 0.000 0.000 0.377 126 S C 0.279 174.911 174.600 0.054 0.000 0.949 126 S CA -0.178 58.044 58.200 0.037 0.000 1.264 126 S CB -1.742 61.479 63.200 0.036 0.000 0.918 126 S HN 0.480 nan 8.310 nan 0.000 0.517 127 I N 2.581 123.180 120.570 0.048 0.000 2.813 127 I HA 0.211 4.382 4.170 0.000 0.000 0.287 127 I C 0.312 176.486 176.117 0.095 0.000 1.196 127 I CA -0.175 61.163 61.300 0.063 0.000 1.421 127 I CB 0.477 38.496 38.000 0.032 0.000 1.365 127 I HN 0.548 nan 8.210 nan 0.000 0.591 128 Y N 7.470 127.789 120.300 0.031 0.000 2.367 128 Y HA 0.584 5.134 4.550 0.000 0.000 0.342 128 Y C -0.244 175.697 175.900 0.068 0.000 0.979 128 Y CA -0.931 57.194 58.100 0.042 0.000 1.161 128 Y CB 0.854 39.331 38.460 0.029 0.000 1.155 128 Y HN 0.543 nan 8.280 nan 0.000 0.503 129 A N 7.113 129.526 122.820 -0.678 0.000 2.256 129 A HA 0.277 4.597 4.320 0.000 0.000 0.317 129 A C -1.434 175.780 177.584 -0.618 0.000 1.318 129 A CA -0.569 51.206 52.037 -0.437 0.000 0.894 129 A CB -0.127 18.740 19.000 -0.222 0.000 1.165 129 A HN 0.848 nan 8.150 nan 0.000 0.525 130 W N 3.298 124.309 121.300 -0.482 0.000 2.303 130 W HA 0.285 4.946 4.660 0.000 0.000 0.318 130 W C -0.366 176.074 176.519 -0.132 0.000 1.362 130 W CA -0.307 56.921 57.345 -0.195 0.000 1.234 130 W CB 0.580 30.070 29.460 0.051 0.000 1.248 130 W HN 0.663 nan 8.180 nan 0.000 0.546 131 D N 5.421 125.760 120.400 -0.102 0.000 2.374 131 D HA 0.027 4.668 4.640 0.000 0.000 0.240 131 D C 0.931 176.841 176.300 -0.650 0.000 1.229 131 D CA 0.254 54.092 54.000 -0.271 0.000 0.895 131 D CB 0.636 41.362 40.800 -0.122 0.000 1.046 131 D HN 0.484 nan 8.370 nan 0.000 0.498 132 K N 2.032 121.955 120.400 -0.795 0.000 2.362 132 K HA -0.087 4.233 4.320 0.000 0.000 0.200 132 K C 0.721 176.921 176.600 -0.667 0.000 1.046 132 K CA 0.529 56.127 56.287 -1.149 0.000 0.952 132 K CB 0.380 32.422 32.500 -0.763 0.000 0.753 132 K HN 0.379 nan 8.250 nan 0.000 0.466 133 D N -0.934 119.228 120.400 -0.397 0.000 2.263 133 D HA -0.152 4.488 4.640 0.000 0.000 0.208 133 D C 0.590 176.788 176.300 -0.171 0.000 0.971 133 D CA 1.058 54.920 54.000 -0.231 0.000 0.867 133 D CB -0.088 40.618 40.800 -0.156 0.000 0.929 133 D HN 0.284 nan 8.370 nan 0.000 0.492 134 Y N 0.171 120.364 120.300 -0.179 0.000 2.485 134 Y HA 0.458 5.008 4.550 0.000 0.000 0.345 134 Y C -0.055 175.895 175.900 0.083 0.000 0.998 134 Y CA -1.511 56.568 58.100 -0.036 0.000 1.059 134 Y CB 0.873 39.338 38.460 0.007 0.000 1.234 134 Y HN -0.276 nan 8.280 nan 0.000 0.461 135 D N 3.181 123.656 120.400 0.126 0.000 2.801 135 D HA 0.229 4.870 4.640 0.000 0.000 0.232 135 D C 0.095 176.521 176.300 0.210 0.000 1.128 135 D CA 0.658 54.787 54.000 0.215 0.000 1.003 135 D CB -0.000 40.881 40.800 0.136 0.000 1.110 135 D HN 0.604 nan 8.370 nan 0.000 0.477 136 R N 0.803 121.487 120.500 0.308 0.000 2.680 136 R HA 0.400 4.741 4.340 0.000 0.000 0.269 136 R C -0.986 175.517 176.300 0.338 0.000 1.026 136 R CA -0.594 55.647 56.100 0.235 0.000 0.889 136 R CB 1.457 31.850 30.300 0.156 0.000 1.241 136 R HN -0.022 nan 8.270 nan 0.000 0.463 137 I N 0.000 120.682 120.570 0.187 0.000 2.984 137 I HA 0.000 4.170 4.170 0.000 0.000 0.288 137 I CA 0.000 61.408 61.300 0.180 0.000 1.566 137 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 137 I HN 0.000 nan 8.210 nan 0.000 0.494