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 2qcb_1_A DATA FIRST_RESID 13 DATA SEQUENCE DEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTK DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VK 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.206 176.300 -0.157 0.000 2.045 13 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 13 D CB 0.000 40.743 40.800 -0.095 0.000 0.688 14 E N 1.637 121.812 120.200 -0.042 0.000 2.049 14 E HA -0.201 4.147 4.350 -0.003 0.000 0.198 14 E C 1.988 178.495 176.600 -0.155 0.000 1.007 14 E CA 1.756 58.094 56.400 -0.103 0.000 0.809 14 E CB 0.229 29.941 29.700 0.019 0.000 0.749 14 E HN 0.237 nan 8.360 nan 0.000 0.450 15 A N 0.498 123.266 122.820 -0.087 0.000 1.930 15 A HA -0.057 4.261 4.320 -0.003 0.000 0.217 15 A C 2.378 179.911 177.584 -0.085 0.000 1.175 15 A CA 1.583 53.574 52.037 -0.077 0.000 0.627 15 A CB -1.021 17.958 19.000 -0.036 0.000 0.815 15 A HN 0.464 nan 8.150 nan 0.000 0.443 16 G N 0.026 108.774 108.800 -0.087 0.000 2.418 16 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.217 16 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.217 16 G C 1.494 176.328 174.900 -0.111 0.000 1.158 16 G CA 1.239 46.322 45.100 -0.029 0.000 0.771 16 G HN 0.488 nan 8.290 nan 0.000 0.545 17 I N 0.499 120.838 120.570 -0.384 0.000 2.480 17 I HA 0.002 4.170 4.170 -0.003 0.000 0.251 17 I C 1.000 177.080 176.117 -0.060 0.000 1.124 17 I CA 0.245 61.371 61.300 -0.291 0.000 1.444 17 I CB -0.333 37.283 38.000 -0.640 0.000 1.098 17 I HN -0.074 nan 8.210 nan 0.000 0.428 18 T N 1.930 116.372 114.554 -0.187 0.000 2.902 18 T HA 0.403 4.751 4.350 -0.003 0.000 0.301 18 T C 0.317 174.913 174.700 -0.174 0.000 1.012 18 T CA 0.842 62.829 62.100 -0.189 0.000 1.151 18 T CB 0.554 69.316 68.868 -0.177 0.000 0.946 18 T HN 0.674 nan 8.240 nan 0.000 0.542 19 G N 2.688 111.349 108.800 -0.232 0.000 2.302 19 G HA2 0.214 4.172 3.960 -0.003 0.000 0.264 19 G HA3 0.214 4.172 3.960 -0.003 0.000 0.264 19 G C -0.920 173.747 174.900 -0.389 0.000 1.335 19 G CA -0.898 44.016 45.100 -0.309 0.000 0.982 19 G HN 0.690 nan 8.290 nan 0.000 0.473 20 T N 0.680 114.943 114.554 -0.486 0.000 2.794 20 T HA 0.628 4.976 4.350 -0.003 0.000 0.280 20 T C -1.150 173.103 174.700 -0.745 0.000 0.987 20 T CA 0.162 61.949 62.100 -0.523 0.000 0.993 20 T CB 0.994 69.612 68.868 -0.417 0.000 0.939 20 T HN 0.473 nan 8.240 nan 0.000 0.449 21 W N 1.828 122.755 121.300 -0.623 0.000 2.864 21 W HA 0.654 5.311 4.660 -0.005 0.000 0.343 21 W C -1.250 175.011 176.519 -0.430 0.000 1.109 21 W CA -0.927 56.202 57.345 -0.360 0.000 1.192 21 W CB 1.271 30.726 29.460 -0.008 0.000 1.426 21 W HN 0.558 nan 8.180 nan 0.000 0.529 22 Y N 2.055 122.664 120.300 0.515 0.000 2.425 22 Y HA 0.335 4.884 4.550 -0.002 0.000 0.344 22 Y C 0.384 176.453 175.900 0.281 0.000 0.969 22 Y CA -1.348 56.953 58.100 0.336 0.000 1.052 22 Y CB 1.239 39.795 38.460 0.160 0.000 1.215 22 Y HN 0.423 nan 8.280 nan 0.000 0.451 23 N N 0.789 119.604 118.700 0.192 0.000 2.604 23 N HA 0.086 4.824 4.740 -0.003 0.000 0.297 23 N C 0.866 176.376 175.510 0.001 0.000 1.266 23 N CA -0.709 52.239 53.050 -0.171 0.000 0.961 23 N CB 0.433 38.494 38.487 -0.710 0.000 1.166 23 N HN 0.657 nan 8.380 nan 0.000 0.601 24 Q N -0.289 119.492 119.800 -0.032 0.000 2.364 24 Q HA -0.048 4.290 4.340 -0.003 0.000 0.209 24 Q C 1.076 177.096 176.000 0.032 0.000 0.977 24 Q CA 1.387 57.203 55.803 0.022 0.000 0.885 24 Q CB -0.578 28.175 28.738 0.025 0.000 0.941 24 Q HN 0.746 nan 8.270 nan 0.000 0.464 25 L N -0.234 121.012 121.223 0.038 0.000 2.558 25 L HA 0.225 4.563 4.340 -0.003 0.000 0.225 25 L C 1.227 178.134 176.870 0.061 0.000 1.128 25 L CA 0.467 55.337 54.840 0.051 0.000 0.868 25 L CB -0.145 41.954 42.059 0.067 0.000 1.006 25 L HN 0.462 nan 8.230 nan 0.000 0.454 26 G N -0.325 108.523 108.800 0.080 0.000 2.141 26 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.242 26 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.242 26 G C 0.266 175.248 174.900 0.137 0.000 0.982 26 G CA 0.230 45.389 45.100 0.098 0.000 0.662 26 G HN 0.296 nan 8.290 nan 0.000 0.527 27 S N 0.262 116.047 115.700 0.142 0.000 2.585 27 S HA 0.589 5.057 4.470 -0.003 0.000 0.273 27 S C 0.455 175.112 174.600 0.094 0.000 1.339 27 S CA 0.491 58.756 58.200 0.108 0.000 1.028 27 S CB 1.349 64.649 63.200 0.166 0.000 0.906 27 S HN 0.444 nan 8.310 nan 0.000 0.528 28 T N 3.138 117.650 114.554 -0.070 0.000 2.786 28 T HA 0.444 4.792 4.350 -0.003 0.000 0.283 28 T C -1.099 173.426 174.700 -0.291 0.000 0.992 28 T CA -0.312 61.733 62.100 -0.092 0.000 0.954 28 T CB 0.328 69.195 68.868 -0.002 0.000 0.934 28 T HN 0.433 nan 8.240 nan 0.000 0.440 29 F N 5.119 124.826 119.950 -0.406 0.000 2.403 29 F HA 0.637 5.162 4.527 -0.003 0.000 0.355 29 F C -1.240 174.364 175.800 -0.326 0.000 1.119 29 F CA -1.955 55.767 58.000 -0.463 0.000 1.007 29 F CB 0.308 38.981 39.000 -0.544 0.000 1.194 29 F HN 0.444 nan 8.300 nan 0.000 0.443 30 I N 7.429 127.743 120.570 -0.427 0.000 2.355 30 I HA 0.480 4.648 4.170 -0.003 0.000 0.288 30 I C -1.010 174.762 176.117 -0.574 0.000 0.999 30 I CA -0.966 60.061 61.300 -0.454 0.000 1.163 30 I CB 1.631 39.483 38.000 -0.246 0.000 1.316 30 I HN 0.405 nan 8.210 nan 0.000 0.454 31 V N 5.490 124.999 119.914 -0.674 0.000 2.841 31 V HA 0.546 4.664 4.120 -0.003 0.000 0.310 31 V C -0.537 175.321 176.094 -0.394 0.000 1.090 31 V CA -0.054 61.861 62.300 -0.643 0.000 0.930 31 V CB 2.737 33.888 31.823 -1.119 0.000 1.014 31 V HN 0.726 nan 8.190 nan 0.000 0.425 32 T N 5.627 120.011 114.554 -0.284 0.000 2.786 32 T HA 0.702 5.050 4.350 -0.003 0.000 0.283 32 T C -0.192 174.392 174.700 -0.193 0.000 0.992 32 T CA 0.043 62.019 62.100 -0.207 0.000 0.954 32 T CB 1.363 70.150 68.868 -0.136 0.000 0.934 32 T HN 1.081 nan 8.240 nan 0.000 0.440 33 A N 2.930 125.611 122.820 -0.232 0.000 2.276 33 A HA 0.727 5.045 4.320 -0.003 0.000 0.300 33 A C 0.791 178.359 177.584 -0.026 0.000 1.235 33 A CA -0.597 51.294 52.037 -0.243 0.000 0.867 33 A CB 0.205 18.808 19.000 -0.662 0.000 1.137 33 A HN 0.922 nan 8.150 nan 0.000 0.527 34 G N 0.382 109.258 108.800 0.127 0.000 2.476 34 G HA2 0.486 4.444 3.960 -0.003 0.000 0.286 34 G HA3 0.486 4.444 3.960 -0.003 0.000 0.286 34 G C 1.030 176.034 174.900 0.174 0.000 1.177 34 G CA 0.085 45.254 45.100 0.115 0.000 0.870 34 G HN 1.285 nan 8.290 nan 0.000 0.528 35 A N 0.640 123.512 122.820 0.088 0.000 2.024 35 A HA -0.078 4.241 4.320 -0.003 0.000 0.220 35 A C 1.836 179.431 177.584 0.018 0.000 1.164 35 A CA 2.046 54.122 52.037 0.064 0.000 0.643 35 A CB -0.201 18.817 19.000 0.031 0.000 0.806 35 A HN 0.659 nan 8.150 nan 0.000 0.451 36 D N -2.300 118.106 120.400 0.011 0.000 2.340 36 D HA 0.259 4.897 4.640 -0.003 0.000 0.220 36 D C 1.127 177.374 176.300 -0.089 0.000 1.039 36 D CA 0.904 54.885 54.000 -0.030 0.000 0.866 36 D CB -0.492 40.303 40.800 -0.008 0.000 0.913 36 D HN 0.779 nan 8.370 nan 0.000 0.523 37 G N -0.340 108.369 108.800 -0.152 0.000 2.176 37 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.232 37 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.232 37 G C 0.434 175.339 174.900 0.008 0.000 0.986 37 G CA 0.058 44.930 45.100 -0.380 0.000 0.643 37 G HN 0.788 nan 8.290 nan 0.000 0.522 38 A N 0.110 123.016 122.820 0.143 0.000 2.340 38 A HA 0.783 5.101 4.320 -0.003 0.000 0.268 38 A C 0.238 177.947 177.584 0.209 0.000 1.100 38 A CA -0.010 52.117 52.037 0.151 0.000 0.803 38 A CB 0.519 19.567 19.000 0.081 0.000 1.043 38 A HN 0.858 nan 8.150 nan 0.000 0.488 39 L N 2.028 123.339 121.223 0.148 0.000 2.341 39 L HA 0.596 4.934 4.340 -0.003 0.000 0.278 39 L C -0.360 176.521 176.870 0.018 0.000 1.005 39 L CA -0.350 54.521 54.840 0.050 0.000 0.818 39 L CB 2.244 44.343 42.059 0.066 0.000 1.259 39 L HN 0.798 nan 8.230 nan 0.000 0.418 40 T N 0.629 115.155 114.554 -0.047 0.000 2.909 40 T HA 0.887 5.235 4.350 -0.003 0.000 0.299 40 T C -0.015 174.623 174.700 -0.103 0.000 1.073 40 T CA -0.532 61.542 62.100 -0.043 0.000 0.999 40 T CB 2.468 71.319 68.868 -0.028 0.000 1.098 40 T HN 0.936 nan 8.240 nan 0.000 0.477 41 G N 1.034 109.789 108.800 -0.075 0.000 2.452 41 G HA2 0.555 4.513 3.960 -0.003 0.000 0.224 41 G HA3 0.555 4.513 3.960 -0.003 0.000 0.224 41 G C -1.079 173.801 174.900 -0.033 0.000 1.208 41 G CA -0.016 45.021 45.100 -0.104 0.000 0.946 41 G HN 1.240 nan 8.290 nan 0.000 0.481 42 T N -2.762 111.775 114.554 -0.028 0.000 2.896 42 T HA 0.703 5.051 4.350 -0.003 0.000 0.297 42 T C -1.736 173.053 174.700 0.148 0.000 1.108 42 T CA -0.617 61.524 62.100 0.069 0.000 1.004 42 T CB 2.522 71.415 68.868 0.042 0.000 1.159 42 T HN 1.179 nan 8.240 nan 0.000 0.499 43 Y N 0.329 120.707 120.300 0.130 0.000 2.425 43 Y HA 0.609 5.156 4.550 -0.005 0.000 0.344 43 Y C -0.526 175.572 175.900 0.329 0.000 0.969 43 Y CA -0.759 57.458 58.100 0.196 0.000 1.052 43 Y CB 2.042 40.589 38.460 0.144 0.000 1.215 43 Y HN 0.975 nan 8.280 nan 0.000 0.451 44 E N 3.801 124.075 120.200 0.123 0.000 2.216 44 E HA 0.352 4.700 4.350 -0.003 0.000 0.260 44 E C -1.461 175.285 176.600 0.243 0.000 0.880 44 E CA -0.529 56.040 56.400 0.282 0.000 0.765 44 E CB 1.289 31.069 29.700 0.134 0.000 1.174 44 E HN 0.520 nan 8.360 nan 0.000 0.417 45 S N 2.997 118.977 115.700 0.466 0.000 2.513 45 S HA 0.420 4.888 4.470 -0.003 0.000 0.276 45 S C 0.806 175.504 174.600 0.164 0.000 1.254 45 S CA 0.124 58.536 58.200 0.353 0.000 1.053 45 S CB 1.234 64.564 63.200 0.217 0.000 0.958 45 S HN 0.647 nan 8.310 nan 0.000 0.491 46 A N 4.171 127.064 122.820 0.122 0.000 2.167 46 A HA 0.326 4.644 4.320 -0.003 0.000 0.214 46 A C 0.805 178.405 177.584 0.026 0.000 1.151 46 A CA 0.847 52.925 52.037 0.068 0.000 0.735 46 A CB -0.485 18.555 19.000 0.067 0.000 0.802 46 A HN 1.238 nan 8.150 nan 0.000 0.467 47 V N -5.618 114.294 119.914 -0.003 0.000 3.102 47 V HA 0.892 5.010 4.120 -0.003 0.000 0.312 47 V C 0.287 176.294 176.094 -0.145 0.000 1.135 47 V CA -0.342 61.924 62.300 -0.057 0.000 1.022 47 V CB 0.816 32.610 31.823 -0.049 0.000 1.056 47 V HN 1.871 nan 8.190 nan 0.000 0.436 48 G N 2.015 110.725 108.800 -0.149 0.000 2.660 48 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.215 48 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.215 48 G C -0.350 174.432 174.900 -0.197 0.000 1.345 48 G CA 0.167 45.134 45.100 -0.221 0.000 0.877 48 G HN 1.755 nan 8.290 nan 0.000 0.549 49 N N 1.386 119.941 118.700 -0.242 0.000 2.968 49 N HA 0.592 5.330 4.740 -0.003 0.000 0.271 49 N C 0.051 175.480 175.510 -0.135 0.000 1.174 49 N CA 0.979 53.939 53.050 -0.150 0.000 1.096 49 N CB -0.421 37.990 38.487 -0.127 0.000 1.403 49 N HN 1.528 nan 8.380 nan 0.000 0.522 50 A N 2.118 124.907 122.820 -0.052 0.000 2.547 50 A HA 0.627 4.945 4.320 -0.003 0.000 0.297 50 A C -1.193 176.513 177.584 0.204 0.000 1.056 50 A CA -0.844 51.265 52.037 0.121 0.000 0.688 50 A CB 1.147 20.093 19.000 -0.090 0.000 1.282 50 A HN 0.561 nan 8.150 nan 0.000 0.400 51 E N 1.263 121.666 120.200 0.338 0.000 2.366 51 E HA 0.703 5.051 4.350 -0.003 0.000 0.278 51 E C -0.073 176.548 176.600 0.035 0.000 0.923 51 E CA -0.166 56.300 56.400 0.110 0.000 0.761 51 E CB 1.671 31.327 29.700 -0.073 0.000 1.231 51 E HN 1.829 nan 8.360 nan 0.000 0.443 52 S N 0.601 116.272 115.700 -0.048 0.000 3.387 52 S HA -0.221 4.248 4.470 -0.003 0.000 0.633 52 S C -0.488 174.150 174.600 0.062 0.000 2.641 52 S CA 0.730 58.879 58.200 -0.085 0.000 2.931 52 S CB -0.366 62.660 63.200 -0.289 0.000 0.327 52 S HN 0.724 nan 8.310 nan 0.000 1.716 53 R N -0.049 120.452 120.500 0.001 0.000 2.486 53 R HA 0.637 4.975 4.340 -0.003 0.000 0.286 53 R C -1.098 175.134 176.300 -0.114 0.000 0.999 53 R CA -0.241 55.906 56.100 0.078 0.000 0.993 53 R CB 0.729 31.065 30.300 0.059 0.000 1.084 53 R HN 0.482 nan 8.270 nan 0.000 0.487 54 Y N -0.080 120.323 120.300 0.170 0.000 2.485 54 Y HA 0.293 4.841 4.550 -0.003 0.000 0.345 54 Y C 0.031 175.962 175.900 0.052 0.000 0.998 54 Y CA -1.174 56.987 58.100 0.102 0.000 1.059 54 Y CB 1.641 40.122 38.460 0.035 0.000 1.234 54 Y HN 0.180 nan 8.280 nan 0.000 0.461 55 V N 4.605 124.607 119.914 0.147 0.000 2.655 55 V HA 0.132 4.251 4.120 -0.003 0.000 0.300 55 V C -0.190 175.954 176.094 0.083 0.000 1.044 55 V CA -0.062 62.289 62.300 0.086 0.000 1.095 55 V CB 0.286 32.140 31.823 0.052 0.000 0.952 55 V HN 0.561 nan 8.190 nan 0.000 0.485 56 L N 3.089 124.362 121.223 0.083 0.000 2.354 56 L HA 1.009 5.348 4.340 -0.003 0.000 0.264 56 L C -0.481 176.444 176.870 0.092 0.000 1.008 56 L CA -0.208 54.699 54.840 0.111 0.000 0.819 56 L CB 2.333 44.491 42.059 0.164 0.000 1.339 56 L HN 0.537 nan 8.230 nan 0.000 0.420 57 T N 0.335 114.968 114.554 0.133 0.000 2.900 57 T HA 0.925 5.274 4.350 -0.003 0.000 0.303 57 T C -0.488 174.328 174.700 0.195 0.000 1.142 57 T CA 0.155 62.327 62.100 0.120 0.000 1.007 57 T CB 1.515 70.431 68.868 0.080 0.000 1.156 57 T HN 1.370 nan 8.240 nan 0.000 0.490 58 G N 2.440 111.351 108.800 0.185 0.000 2.570 58 G HA2 0.678 4.636 3.960 -0.003 0.000 0.310 58 G HA3 0.678 4.636 3.960 -0.003 0.000 0.310 58 G C -2.013 173.003 174.900 0.193 0.000 1.266 58 G CA -0.741 44.498 45.100 0.232 0.000 0.825 58 G HN 0.714 nan 8.290 nan 0.000 0.483 59 R N -1.053 119.578 120.500 0.219 0.000 2.740 59 R HA 0.593 4.931 4.340 -0.003 0.000 0.273 59 R C -1.657 174.810 176.300 0.279 0.000 0.998 59 R CA -0.651 55.566 56.100 0.195 0.000 0.900 59 R CB 1.675 32.036 30.300 0.101 0.000 1.223 59 R HN 0.874 nan 8.270 nan 0.000 0.466 60 Y N -2.059 118.275 120.300 0.057 0.000 2.581 60 Y HA 0.456 5.002 4.550 -0.006 0.000 0.345 60 Y C -0.654 175.269 175.900 0.038 0.000 1.036 60 Y CA -1.678 56.455 58.100 0.054 0.000 1.042 60 Y CB 1.046 39.525 38.460 0.032 0.000 1.289 60 Y HN 0.433 nan 8.280 nan 0.000 0.471 61 D N 1.503 121.884 120.400 -0.031 0.000 2.342 61 D HA 0.104 4.742 4.640 -0.003 0.000 0.260 61 D C 0.705 176.867 176.300 -0.229 0.000 1.278 61 D CA 0.559 54.488 54.000 -0.118 0.000 0.910 61 D CB 0.793 41.608 40.800 0.025 0.000 1.079 61 D HN 0.688 nan 8.370 nan 0.000 0.496 62 S N 2.310 117.744 115.700 -0.443 0.000 2.593 62 S HA 0.232 4.700 4.470 -0.003 0.000 0.217 62 S C 0.796 175.348 174.600 -0.081 0.000 0.966 62 S CA -0.110 57.874 58.200 -0.360 0.000 0.914 62 S CB 0.320 63.254 63.200 -0.444 0.000 0.776 62 S HN 0.451 nan 8.310 nan 0.000 0.523 63 A N 2.516 125.306 122.820 -0.050 0.000 3.370 63 A HA 0.583 4.901 4.320 -0.003 0.000 0.295 63 A C -2.603 174.995 177.584 0.022 0.000 1.030 63 A CA -1.231 50.805 52.037 -0.002 0.000 0.883 63 A CB 0.408 19.399 19.000 -0.015 0.000 1.191 63 A HN 0.382 nan 8.150 nan 0.000 0.507 64 P HA 0.441 nan 4.420 nan 0.000 0.274 64 P C 0.390 177.725 177.300 0.059 0.000 1.256 64 P CA -0.059 63.083 63.100 0.070 0.000 0.795 64 P CB 0.790 32.560 31.700 0.117 0.000 1.038 65 A N 0.778 123.632 122.820 0.056 0.000 2.466 65 A HA 0.310 4.628 4.320 -0.003 0.000 0.238 65 A C 1.068 178.683 177.584 0.052 0.000 1.074 65 A CA 0.426 52.490 52.037 0.046 0.000 0.774 65 A CB -0.676 18.349 19.000 0.041 0.000 1.015 65 A HN 0.642 nan 8.150 nan 0.000 0.498 66 T N -1.747 112.833 114.554 0.042 0.000 3.248 66 T HA 0.248 4.597 4.350 -0.003 0.000 0.271 66 T C -0.086 174.636 174.700 0.036 0.000 1.005 66 T CA 0.348 62.474 62.100 0.042 0.000 0.902 66 T CB -0.245 68.645 68.868 0.037 0.000 1.102 66 T HN 0.674 nan 8.240 nan 0.000 0.548 67 D N 0.159 120.580 120.400 0.035 0.000 2.402 67 D HA 0.290 4.928 4.640 -0.003 0.000 0.216 67 D C 1.556 177.874 176.300 0.030 0.000 1.128 67 D CA 0.002 54.020 54.000 0.029 0.000 0.833 67 D CB -0.358 40.458 40.800 0.026 0.000 0.971 67 D HN 0.474 nan 8.370 nan 0.000 0.503 68 G N -0.245 108.576 108.800 0.035 0.000 2.175 68 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.244 68 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.244 68 G C 0.379 175.299 174.900 0.034 0.000 0.982 68 G CA 0.145 45.265 45.100 0.032 0.000 0.641 68 G HN 0.401 nan 8.290 nan 0.000 0.527 69 S N 0.582 116.306 115.700 0.040 0.000 2.585 69 S HA 0.547 5.015 4.470 -0.003 0.000 0.273 69 S C 1.248 175.883 174.600 0.058 0.000 1.339 69 S CA 0.160 58.386 58.200 0.044 0.000 1.028 69 S CB 1.188 64.415 63.200 0.046 0.000 0.906 69 S HN 1.249 nan 8.310 nan 0.000 0.528 70 G N 0.857 109.692 108.800 0.058 0.000 2.653 70 G HA2 0.382 4.340 3.960 -0.003 0.000 0.265 70 G HA3 0.382 4.340 3.960 -0.003 0.000 0.265 70 G C -0.636 174.343 174.900 0.132 0.000 1.237 70 G CA -0.412 44.736 45.100 0.080 0.000 0.946 70 G HN 0.584 nan 8.290 nan 0.000 0.522 71 T N 0.733 115.411 114.554 0.206 0.000 2.756 71 T HA 0.561 4.909 4.350 -0.003 0.000 0.290 71 T C 0.534 175.367 174.700 0.221 0.000 0.985 71 T CA -0.008 62.236 62.100 0.240 0.000 0.955 71 T CB 1.169 70.248 68.868 0.352 0.000 0.930 71 T HN 0.826 nan 8.240 nan 0.000 0.451 72 A N 4.432 127.353 122.820 0.169 0.000 2.462 72 A HA 0.742 5.060 4.320 -0.003 0.000 0.243 72 A C 0.106 177.806 177.584 0.193 0.000 1.076 72 A CA -0.381 51.747 52.037 0.152 0.000 0.773 72 A CB -0.111 18.952 19.000 0.104 0.000 1.010 72 A HN 0.978 nan 8.150 nan 0.000 0.493 73 L N -0.709 120.633 121.223 0.198 0.000 2.720 73 L HA 0.996 5.334 4.340 -0.003 0.000 0.261 73 L C -0.352 176.654 176.870 0.226 0.000 1.046 73 L CA -0.543 54.446 54.840 0.248 0.000 0.886 73 L CB 1.657 43.896 42.059 0.300 0.000 1.493 73 L HN 1.140 nan 8.230 nan 0.000 0.407 74 G N -0.251 108.713 108.800 0.273 0.000 2.646 74 G HA2 0.670 4.628 3.960 -0.003 0.000 0.291 74 G HA3 0.670 4.628 3.960 -0.003 0.000 0.291 74 G C -2.502 172.617 174.900 0.365 0.000 1.445 74 G CA -0.220 45.003 45.100 0.205 0.000 0.814 74 G HN 1.311 nan 8.290 nan 0.000 0.495 75 W N -0.604 120.754 121.300 0.097 0.000 3.066 75 W HA 0.789 5.448 4.660 -0.003 0.000 0.330 75 W C -1.150 175.454 176.519 0.141 0.000 1.253 75 W CA -1.224 56.168 57.345 0.079 0.000 1.187 75 W CB 1.033 30.502 29.460 0.015 0.000 1.434 75 W HN 0.608 nan 8.180 nan 0.000 0.572 76 T N 1.853 116.575 114.554 0.279 0.000 2.876 76 T HA 0.620 4.968 4.350 -0.003 0.000 0.289 76 T C -1.417 173.362 174.700 0.131 0.000 1.014 76 T CA -0.640 61.534 62.100 0.122 0.000 0.986 76 T CB 1.828 70.719 68.868 0.037 0.000 1.021 76 T HN 0.440 nan 8.240 nan 0.000 0.458 77 V N 2.209 122.097 119.914 -0.044 0.000 2.487 77 V HA 0.737 4.855 4.120 -0.003 0.000 0.298 77 V C 0.013 175.742 176.094 -0.608 0.000 1.028 77 V CA -0.979 61.099 62.300 -0.368 0.000 0.860 77 V CB 1.529 32.890 31.823 -0.769 0.000 0.991 77 V HN 1.108 nan 8.190 nan 0.000 0.427 78 A N 3.925 126.509 122.820 -0.394 0.000 2.301 78 A HA 0.554 4.872 4.320 -0.003 0.000 0.298 78 A C -0.460 176.942 177.584 -0.303 0.000 1.185 78 A CA -0.422 51.438 52.037 -0.295 0.000 0.830 78 A CB 0.225 19.182 19.000 -0.072 0.000 1.112 78 A HN 0.954 nan 8.150 nan 0.000 0.508 79 W N 2.447 123.724 121.300 -0.038 0.000 2.666 79 W HA 0.288 4.949 4.660 0.000 0.000 0.445 79 W C 0.811 177.406 176.519 0.126 0.000 0.693 79 W CA -0.020 57.230 57.345 -0.157 0.000 2.192 79 W CB 0.146 29.440 29.460 -0.277 0.000 1.086 79 W HN 0.603 nan 8.180 nan 0.000 0.747 80 K N 2.704 123.336 120.400 0.387 0.000 2.376 80 K HA 0.254 4.573 4.320 -0.003 0.000 0.257 80 K C -0.235 176.553 176.600 0.314 0.000 0.939 80 K CA -0.462 56.016 56.287 0.318 0.000 0.809 80 K CB 0.741 33.335 32.500 0.158 0.000 1.121 80 K HN 0.127 nan 8.250 nan 0.000 0.425 81 N N 1.907 120.719 118.700 0.187 0.000 3.479 81 N HA 0.182 4.920 4.740 -0.003 0.000 0.336 81 N C -0.143 175.343 175.510 -0.040 0.000 1.623 81 N CA -0.676 52.357 53.050 -0.028 0.000 0.759 81 N CB -0.019 38.259 38.487 -0.348 0.000 2.016 81 N HN 0.378 nan 8.380 nan 0.000 0.637 82 N N -1.177 117.432 118.700 -0.153 0.000 2.512 82 N HA 0.025 4.763 4.740 -0.003 0.000 0.183 82 N C 0.350 175.654 175.510 -0.343 0.000 1.073 82 N CA 0.791 53.676 53.050 -0.276 0.000 0.911 82 N CB -0.208 38.035 38.487 -0.406 0.000 0.964 82 N HN 0.464 nan 8.380 nan 0.000 0.447 83 Y N -0.049 120.232 120.300 -0.032 0.000 2.464 83 Y HA 0.301 4.849 4.550 -0.003 0.000 0.288 83 Y C 0.877 176.796 175.900 0.032 0.000 1.133 83 Y CA 0.242 58.340 58.100 -0.002 0.000 1.223 83 Y CB 0.577 39.033 38.460 -0.007 0.000 1.187 83 Y HN -0.219 nan 8.280 nan 0.000 0.539 84 R N -0.200 120.436 120.500 0.227 0.000 2.764 84 R HA 0.341 4.679 4.340 -0.003 0.000 0.270 84 R C -1.703 174.695 176.300 0.164 0.000 1.014 84 R CA -0.983 55.226 56.100 0.181 0.000 0.904 84 R CB 1.591 32.026 30.300 0.225 0.000 1.236 84 R HN -0.135 nan 8.270 nan 0.000 0.466 85 N N 0.297 119.021 118.700 0.041 0.000 2.549 85 N HA 0.288 5.027 4.740 -0.003 0.000 0.281 85 N C -0.920 174.425 175.510 -0.275 0.000 1.084 85 N CA -0.227 52.770 53.050 -0.088 0.000 0.862 85 N CB 2.049 40.415 38.487 -0.201 0.000 1.333 85 N HN 0.746 nan 8.380 nan 0.000 0.523 86 A N 2.439 125.200 122.820 -0.098 0.000 2.337 86 A HA 0.151 4.469 4.320 -0.003 0.000 0.227 86 A C -0.002 177.569 177.584 -0.023 0.000 1.259 86 A CA -0.077 51.906 52.037 -0.089 0.000 0.870 86 A CB -0.577 18.383 19.000 -0.066 0.000 0.927 86 A HN 0.778 nan 8.150 nan 0.000 0.497 87 H N 0.601 119.733 119.070 0.103 0.000 2.506 87 H HA -0.160 4.394 4.556 -0.004 0.000 0.323 87 H C 0.085 175.455 175.328 0.070 0.000 1.076 87 H CA 0.977 57.069 56.048 0.074 0.000 1.108 87 H CB -2.028 27.759 29.762 0.042 0.000 1.569 87 H HN 0.800 nan 8.280 nan 0.000 0.399 88 S N -1.896 113.925 115.700 0.202 0.000 2.587 88 S HA 0.885 5.354 4.470 -0.003 0.000 0.269 88 S C -0.770 173.982 174.600 0.254 0.000 1.154 88 S CA -0.544 57.772 58.200 0.193 0.000 0.824 88 S CB 2.816 66.103 63.200 0.144 0.000 1.118 88 S HN 0.867 nan 8.310 nan 0.000 0.462 89 A N 0.836 123.752 122.820 0.161 0.000 2.455 89 A HA 0.837 5.155 4.320 -0.003 0.000 0.300 89 A C -0.569 177.011 177.584 -0.008 0.000 1.040 89 A CA -0.716 51.324 52.037 0.006 0.000 0.697 89 A CB 1.677 20.648 19.000 -0.048 0.000 1.265 89 A HN 0.821 nan 8.150 nan 0.000 0.407 90 T N 2.086 116.565 114.554 -0.126 0.000 2.823 90 T HA 0.678 5.026 4.350 -0.003 0.000 0.279 90 T C 0.024 174.445 174.700 -0.465 0.000 0.998 90 T CA -0.132 61.747 62.100 -0.367 0.000 0.994 90 T CB 1.333 69.776 68.868 -0.708 0.000 0.960 90 T HN 0.977 nan 8.240 nan 0.000 0.448 91 T N 0.455 114.748 114.554 -0.436 0.000 2.792 91 T HA 0.547 4.895 4.350 -0.003 0.000 0.280 91 T C -0.815 173.617 174.700 -0.446 0.000 0.990 91 T CA -0.873 61.035 62.100 -0.320 0.000 0.960 91 T CB 0.895 69.667 68.868 -0.159 0.000 0.939 91 T HN 0.549 nan 8.240 nan 0.000 0.439 92 W N 2.118 123.014 121.300 -0.673 0.000 2.433 92 W HA 0.559 5.217 4.660 -0.003 0.000 0.315 92 W C 0.204 176.382 176.519 -0.567 0.000 1.087 92 W CA -0.851 56.060 57.345 -0.724 0.000 1.205 92 W CB 2.032 30.548 29.460 -1.573 0.000 1.288 92 W HN 0.681 nan 8.180 nan 0.000 0.504 93 S N 2.039 117.691 115.700 -0.080 0.000 2.519 93 S HA 0.861 5.329 4.470 -0.003 0.000 0.309 93 S C -0.131 174.495 174.600 0.043 0.000 1.100 93 S CA -0.123 58.065 58.200 -0.021 0.000 1.059 93 S CB 1.280 64.470 63.200 -0.017 0.000 1.008 93 S HN 0.728 nan 8.310 nan 0.000 0.478 94 G N 2.644 111.495 108.800 0.084 0.000 2.570 94 G HA2 0.573 4.531 3.960 -0.003 0.000 0.310 94 G HA3 0.573 4.531 3.960 -0.003 0.000 0.310 94 G C -2.108 172.877 174.900 0.143 0.000 1.266 94 G CA -0.718 44.456 45.100 0.124 0.000 0.825 94 G HN 0.850 nan 8.290 nan 0.000 0.483 95 Q N -1.241 118.650 119.800 0.152 0.000 2.345 95 Q HA 0.605 4.943 4.340 -0.003 0.000 0.275 95 Q C -1.900 174.203 176.000 0.173 0.000 1.063 95 Q CA -1.061 54.839 55.803 0.161 0.000 0.819 95 Q CB 2.656 31.467 28.738 0.121 0.000 1.356 95 Q HN 0.721 nan 8.270 nan 0.000 0.418 96 Y N 1.847 122.184 120.300 0.061 0.000 2.316 96 Y HA 0.517 5.067 4.550 -0.001 0.000 0.331 96 Y C -1.373 174.572 175.900 0.075 0.000 1.083 96 Y CA -0.463 57.655 58.100 0.030 0.000 1.206 96 Y CB 1.265 39.727 38.460 0.003 0.000 1.195 96 Y HN 0.495 nan 8.280 nan 0.000 0.497 97 V N 7.536 127.129 119.914 -0.534 0.000 2.376 97 V HA 0.488 4.606 4.120 -0.003 0.000 0.287 97 V C 0.625 176.334 176.094 -0.640 0.000 1.015 97 V CA -0.457 61.592 62.300 -0.420 0.000 0.834 97 V CB 0.840 32.579 31.823 -0.139 0.000 1.001 97 V HN 1.079 nan 8.190 nan 0.000 0.428 98 G N 2.630 111.071 108.800 -0.599 0.000 2.621 98 G HA2 0.703 4.662 3.960 -0.003 0.000 0.271 98 G HA3 0.703 4.662 3.960 -0.003 0.000 0.271 98 G C 0.288 175.136 174.900 -0.087 0.000 1.236 98 G CA 0.347 45.254 45.100 -0.321 0.000 0.958 98 G HN 1.539 nan 8.290 nan 0.000 0.512 99 G N -2.157 106.650 108.800 0.012 0.000 2.353 99 G HA2 0.419 4.377 3.960 -0.003 0.000 0.615 99 G HA3 0.419 4.377 3.960 -0.003 0.000 0.615 99 G C 0.928 175.851 174.900 0.039 0.000 1.280 99 G CA 0.468 45.583 45.100 0.026 0.000 1.000 99 G HN 1.658 nan 8.290 nan 0.000 0.516 100 A N -0.581 122.259 122.820 0.032 0.000 1.917 100 A HA 0.132 4.450 4.320 -0.003 0.000 0.219 100 A C 1.214 178.820 177.584 0.036 0.000 1.182 100 A CA 2.376 54.431 52.037 0.030 0.000 0.633 100 A CB -0.320 18.694 19.000 0.024 0.000 0.819 100 A HN 0.710 nan 8.150 nan 0.000 0.448 101 E N 0.078 120.305 120.200 0.045 0.000 2.751 101 E HA 0.505 4.853 4.350 -0.003 0.000 0.219 101 E C -0.415 176.242 176.600 0.094 0.000 1.060 101 E CA -0.427 56.013 56.400 0.066 0.000 0.893 101 E CB 0.889 30.626 29.700 0.062 0.000 1.300 101 E HN 0.518 nan 8.360 nan 0.000 0.433 102 A N 3.016 125.908 122.820 0.121 0.000 2.483 102 A HA 0.275 4.593 4.320 -0.003 0.000 0.238 102 A C 0.208 178.001 177.584 0.349 0.000 1.070 102 A CA 0.342 52.490 52.037 0.186 0.000 0.770 102 A CB 0.420 19.607 19.000 0.310 0.000 1.008 102 A HN 0.526 nan 8.150 nan 0.000 0.497 103 R N 0.343 120.999 120.500 0.259 0.000 2.698 103 R HA 0.571 4.909 4.340 -0.003 0.000 0.275 103 R C -1.539 174.831 176.300 0.117 0.000 1.001 103 R CA -0.626 55.652 56.100 0.296 0.000 0.896 103 R CB 2.025 32.434 30.300 0.182 0.000 1.218 103 R HN 0.675 nan 8.270 nan 0.000 0.462 104 I N 2.442 123.067 120.570 0.092 0.000 2.382 104 I HA 0.285 4.453 4.170 -0.003 0.000 0.285 104 I C -0.710 175.572 176.117 0.275 0.000 1.007 104 I CA -0.834 60.507 61.300 0.069 0.000 1.142 104 I CB 1.502 39.394 38.000 -0.182 0.000 1.289 104 I HN 0.316 nan 8.210 nan 0.000 0.453 105 N N 5.069 123.899 118.700 0.216 0.000 2.425 105 N HA 0.433 5.171 4.740 -0.003 0.000 0.268 105 N C -0.316 175.339 175.510 0.241 0.000 0.991 105 N CA -0.241 52.944 53.050 0.225 0.000 0.931 105 N CB 2.063 40.636 38.487 0.144 0.000 1.130 105 N HN 0.633 nan 8.380 nan 0.000 0.493 106 T N -0.958 113.781 114.554 0.308 0.000 2.906 106 T HA 0.471 4.819 4.350 -0.003 0.000 0.295 106 T C -0.635 174.210 174.700 0.242 0.000 1.075 106 T CA -0.889 61.390 62.100 0.299 0.000 1.005 106 T CB 2.262 71.414 68.868 0.472 0.000 1.136 106 T HN 0.189 nan 8.240 nan 0.000 0.498 107 Q N 1.146 121.026 119.800 0.133 0.000 2.345 107 Q HA 0.479 4.817 4.340 -0.003 0.000 0.268 107 Q C -1.064 174.923 176.000 -0.021 0.000 1.054 107 Q CA -0.806 54.995 55.803 -0.004 0.000 0.835 107 Q CB 2.667 31.366 28.738 -0.065 0.000 1.339 107 Q HN 0.893 nan 8.270 nan 0.000 0.447 108 W N 1.630 122.813 121.300 -0.195 0.000 3.031 108 W HA 0.705 5.363 4.660 -0.003 0.000 0.337 108 W C -1.975 174.342 176.519 -0.338 0.000 1.187 108 W CA -1.007 56.075 57.345 -0.439 0.000 1.166 108 W CB 0.804 29.710 29.460 -0.923 0.000 1.437 108 W HN 0.402 nan 8.180 nan 0.000 0.551 109 L N 3.517 124.761 121.223 0.037 0.000 2.376 109 L HA 0.493 4.831 4.340 -0.003 0.000 0.275 109 L C -0.625 176.279 176.870 0.056 0.000 0.987 109 L CA -0.913 53.950 54.840 0.039 0.000 0.828 109 L CB 2.147 44.176 42.059 -0.050 0.000 1.249 109 L HN 0.444 nan 8.230 nan 0.000 0.409 110 L N 3.333 124.650 121.223 0.156 0.000 2.294 110 L HA 0.536 4.874 4.340 -0.003 0.000 0.283 110 L C -0.602 176.280 176.870 0.020 0.000 1.015 110 L CA 0.025 54.886 54.840 0.034 0.000 0.831 110 L CB 1.400 43.452 42.059 -0.012 0.000 1.217 110 L HN 0.554 nan 8.230 nan 0.000 0.420 111 T N 4.500 119.055 114.554 0.002 0.000 2.795 111 T HA 0.335 4.683 4.350 -0.003 0.000 0.282 111 T C -0.445 174.262 174.700 0.012 0.000 0.980 111 T CA -0.591 61.506 62.100 -0.004 0.000 1.012 111 T CB 1.221 70.083 68.868 -0.010 0.000 0.936 111 T HN 0.594 nan 8.240 nan 0.000 0.457 112 K N 1.406 121.802 120.400 -0.007 0.000 2.123 112 K HA 0.683 5.001 4.320 -0.003 0.000 0.259 112 K C 0.401 177.004 176.600 0.004 0.000 0.960 112 K CA -0.956 55.336 56.287 0.009 0.000 0.872 112 K CB 1.144 33.633 32.500 -0.017 0.000 1.079 112 K HN 0.589 nan 8.250 nan 0.000 0.440 113 G N 1.695 110.514 108.800 0.031 0.000 2.343 113 G HA2 0.281 4.240 3.960 -0.003 0.000 0.254 113 G HA3 0.281 4.240 3.960 -0.003 0.000 0.254 113 G C -0.239 174.646 174.900 -0.025 0.000 1.277 113 G CA -0.096 45.005 45.100 0.002 0.000 0.909 113 G HN 0.769 nan 8.290 nan 0.000 0.502 114 T N -0.896 113.636 114.554 -0.037 0.000 2.901 114 T HA 0.718 5.066 4.350 -0.003 0.000 0.293 114 T C 0.505 175.184 174.700 -0.035 0.000 1.084 114 T CA -0.193 61.878 62.100 -0.049 0.000 1.008 114 T CB 1.486 70.308 68.868 -0.077 0.000 1.170 114 T HN 0.797 nan 8.240 nan 0.000 0.509 115 T N -0.613 113.924 114.554 -0.029 0.000 2.802 115 T HA 0.281 4.629 4.350 -0.003 0.000 0.305 115 T C 1.116 175.819 174.700 0.004 0.000 1.053 115 T CA -0.351 61.742 62.100 -0.011 0.000 1.058 115 T CB 0.310 69.178 68.868 -0.001 0.000 0.988 115 T HN 0.733 nan 8.240 nan 0.000 0.539 116 E N 0.796 121.006 120.200 0.017 0.000 2.110 116 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 116 E C 2.486 179.127 176.600 0.068 0.000 0.988 116 E CA 1.103 57.523 56.400 0.034 0.000 0.804 116 E CB -0.445 29.273 29.700 0.030 0.000 0.745 116 E HN 0.814 nan 8.360 nan 0.000 0.458 117 A N 1.625 124.488 122.820 0.072 0.000 1.978 117 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 117 A C 1.654 179.357 177.584 0.198 0.000 1.170 117 A CA 1.360 53.470 52.037 0.122 0.000 0.636 117 A CB -0.176 18.880 19.000 0.093 0.000 0.810 117 A HN 0.129 nan 8.150 nan 0.000 0.448 118 N N -0.642 118.106 118.700 0.080 0.000 2.230 118 N HA 0.255 4.993 4.740 -0.003 0.000 0.202 118 N C 1.357 176.740 175.510 -0.213 0.000 1.119 118 N CA 0.744 53.751 53.050 -0.073 0.000 0.851 118 N CB 0.129 38.547 38.487 -0.115 0.000 0.990 118 N HN 0.426 nan 8.380 nan 0.000 0.497 119 A N 1.262 124.064 122.820 -0.030 0.000 2.024 119 A HA -0.132 4.186 4.320 -0.003 0.000 0.220 119 A C 1.907 179.469 177.584 -0.036 0.000 1.164 119 A CA 0.864 52.882 52.037 -0.032 0.000 0.643 119 A CB -0.912 18.110 19.000 0.037 0.000 0.806 119 A HN 0.630 nan 8.150 nan 0.000 0.451 120 W N 1.226 122.523 121.300 -0.005 0.000 2.392 120 W HA -0.109 4.549 4.660 -0.002 0.000 0.279 120 W C 0.852 177.367 176.519 -0.007 0.000 1.225 120 W CA 1.230 58.570 57.345 -0.007 0.000 1.233 120 W CB -0.504 28.951 29.460 -0.008 0.000 1.122 120 W HN 0.506 nan 8.180 nan 0.000 0.561 121 K N 1.474 121.286 120.400 -0.980 0.000 2.699 121 K HA 0.250 4.568 4.320 -0.003 0.000 0.210 121 K C 1.276 177.614 176.600 -0.436 0.000 1.076 121 K CA 0.584 56.345 56.287 -0.877 0.000 1.109 121 K CB -0.056 31.570 32.500 -1.457 0.000 0.862 121 K HN -0.024 nan 8.250 nan 0.000 0.470 122 S N -0.262 115.278 115.700 -0.267 0.000 2.461 122 S HA -0.017 4.451 4.470 -0.003 0.000 0.228 122 S C 0.484 175.024 174.600 -0.100 0.000 1.005 122 S CA 0.126 58.232 58.200 -0.156 0.000 0.942 122 S CB -0.173 62.968 63.200 -0.097 0.000 0.776 122 S HN 0.239 nan 8.310 nan 0.000 0.514 123 T N 2.463 116.964 114.554 -0.088 0.000 2.840 123 T HA 0.581 4.929 4.350 -0.003 0.000 0.287 123 T C -0.636 174.043 174.700 -0.036 0.000 0.991 123 T CA -0.613 61.460 62.100 -0.044 0.000 0.964 123 T CB 1.528 70.376 68.868 -0.034 0.000 0.954 123 T HN 0.175 nan 8.240 nan 0.000 0.438 124 L N 2.811 124.040 121.223 0.010 0.000 2.357 124 L HA 0.771 5.109 4.340 -0.003 0.000 0.273 124 L C -0.090 176.766 176.870 -0.023 0.000 1.080 124 L CA -0.936 53.925 54.840 0.036 0.000 0.803 124 L CB 1.450 43.611 42.059 0.172 0.000 1.174 124 L HN 0.343 nan 8.230 nan 0.000 0.443 125 V N 1.697 121.459 119.914 -0.253 0.000 2.735 125 V HA 0.970 5.088 4.120 -0.003 0.000 0.310 125 V C -0.162 175.309 176.094 -1.039 0.000 1.061 125 V CA 0.128 62.092 62.300 -0.559 0.000 0.913 125 V CB 1.757 33.387 31.823 -0.321 0.000 1.005 125 V HN 0.863 nan 8.190 nan 0.000 0.428 126 G N 3.979 111.688 108.800 -1.818 0.000 2.682 126 G HA2 0.701 4.659 3.960 -0.003 0.000 0.303 126 G HA3 0.701 4.659 3.960 -0.003 0.000 0.303 126 G C -1.628 172.522 174.900 -1.250 0.000 1.341 126 G CA -0.280 43.818 45.100 -1.669 0.000 0.784 126 G HN 1.501 nan 8.290 nan 0.000 0.497 127 H N -1.339 117.368 119.070 -0.605 0.000 2.966 127 H HA 0.725 5.279 4.556 -0.003 0.000 0.347 127 H C -2.011 173.430 175.328 0.188 0.000 1.048 127 H CA -0.952 55.002 56.048 -0.157 0.000 1.295 127 H CB 2.281 31.974 29.762 -0.116 0.000 1.744 127 H HN 0.263 nan 8.280 nan 0.000 0.513 128 D N 2.471 123.112 120.400 0.401 0.000 2.498 128 D HA 0.377 5.015 4.640 -0.003 0.000 0.247 128 D C -0.516 175.877 176.300 0.154 0.000 1.070 128 D CA -0.498 53.654 54.000 0.254 0.000 0.842 128 D CB 2.309 43.305 40.800 0.326 0.000 1.361 128 D HN 0.627 nan 8.370 nan 0.000 0.484 129 T N 1.797 116.351 114.554 -0.000 0.000 2.792 129 T HA 0.485 4.833 4.350 -0.003 0.000 0.280 129 T C -0.437 174.232 174.700 -0.052 0.000 0.990 129 T CA -0.460 61.690 62.100 0.083 0.000 0.960 129 T CB 0.332 69.281 68.868 0.135 0.000 0.939 129 T HN 0.060 nan 8.240 nan 0.000 0.439 130 F N 2.441 122.545 119.950 0.257 0.000 2.443 130 F HA 0.614 5.140 4.527 -0.001 0.000 0.335 130 F C 1.137 177.233 175.800 0.494 0.000 1.104 130 F CA -0.681 57.527 58.000 0.347 0.000 1.013 130 F CB 1.825 40.987 39.000 0.270 0.000 1.136 130 F HN 0.550 nan 8.300 nan 0.000 0.470 131 T N -1.119 113.866 114.554 0.719 0.000 2.887 131 T HA 0.402 4.750 4.350 -0.003 0.000 0.292 131 T C 0.471 175.452 174.700 0.467 0.000 1.087 131 T CA -1.024 61.444 62.100 0.613 0.000 1.009 131 T CB 2.032 71.104 68.868 0.340 0.000 1.203 131 T HN 0.363 nan 8.240 nan 0.000 0.518 132 K N 0.265 120.723 120.400 0.096 0.000 2.432 132 K HA 0.183 4.501 4.320 -0.003 0.000 0.196 132 K C 1.018 177.689 176.600 0.118 0.000 1.038 132 K CA 0.511 56.690 56.287 -0.181 0.000 0.986 132 K CB -0.265 32.018 32.500 -0.361 0.000 0.782 132 K HN 0.660 nan 8.250 nan 0.000 0.485 133 V N -1.624 118.391 119.914 0.168 0.000 2.715 133 V HA 0.720 4.838 4.120 -0.003 0.000 0.310 133 V C -0.215 175.908 176.094 0.049 0.000 1.054 133 V CA -0.879 61.471 62.300 0.083 0.000 0.928 133 V CB 2.103 33.939 31.823 0.022 0.000 1.007 133 V HN 0.253 nan 8.190 nan 0.000 0.437 134 K N 0.000 120.262 120.400 -0.230 0.000 2.780 134 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 134 K CA 0.000 56.127 56.287 -0.266 0.000 0.838 134 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543