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 2yrs_1_K DATA FIRST_RESID 2 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK QFTPPVQAAY QKVVAGVANA LAHKYH 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.948 176.094 -0.243 0.000 1.182 2 V CA 0.000 62.225 62.300 -0.125 0.000 1.235 2 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 3 H N 0.645 119.691 119.070 -0.039 0.000 3.971 3 H HA 0.705 5.261 4.556 -0.000 0.000 0.370 3 H C -1.132 174.163 175.328 -0.054 0.000 1.647 3 H CA -0.866 55.152 56.048 -0.050 0.000 1.211 3 H CB 1.084 30.811 29.762 -0.058 0.000 1.343 3 H HN 0.405 nan 8.280 nan 0.000 0.748 4 L N 2.573 123.899 121.223 0.172 0.000 2.264 4 L HA 0.188 4.528 4.340 -0.000 0.000 0.289 4 L C 0.367 177.237 176.870 -0.000 0.000 1.044 4 L CA -0.337 54.532 54.840 0.048 0.000 0.807 4 L CB 1.014 43.067 42.059 -0.009 0.000 1.192 4 L HN 0.784 nan 8.230 nan 0.000 0.425 5 T N 1.440 115.988 114.554 -0.009 0.000 2.939 5 T HA 0.060 4.409 4.350 -0.000 0.000 0.319 5 T C -1.260 173.421 174.700 -0.033 0.000 1.082 5 T CA -0.880 61.208 62.100 -0.020 0.000 1.133 5 T CB 0.646 69.502 68.868 -0.019 0.000 1.019 5 T HN 0.499 nan 8.240 nan 0.000 0.548 6 P HA -0.116 nan 4.420 nan 0.000 0.221 6 P C 1.121 178.399 177.300 -0.037 0.000 1.145 6 P CA 1.087 64.164 63.100 -0.038 0.000 0.795 6 P CB 0.158 31.839 31.700 -0.032 0.000 0.775 7 E N 0.526 120.707 120.200 -0.032 0.000 2.230 7 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 7 E C 1.854 178.432 176.600 -0.036 0.000 0.987 7 E CA 0.572 56.955 56.400 -0.029 0.000 0.841 7 E CB -0.602 29.085 29.700 -0.023 0.000 0.783 7 E HN 0.387 nan 8.360 nan 0.000 0.481 8 E N 1.834 122.008 120.200 -0.043 0.000 2.038 8 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 8 E C 2.079 178.628 176.600 -0.084 0.000 1.000 8 E CA 1.178 57.542 56.400 -0.060 0.000 0.803 8 E CB -0.056 29.612 29.700 -0.053 0.000 0.750 8 E HN 0.200 nan 8.360 nan 0.000 0.448 9 K N 0.521 120.872 120.400 -0.083 0.000 2.044 9 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 9 K C 2.341 178.895 176.600 -0.078 0.000 1.049 9 K CA 1.747 57.974 56.287 -0.101 0.000 0.927 9 K CB -0.178 32.263 32.500 -0.098 0.000 0.713 9 K HN 0.017 nan 8.250 nan 0.000 0.443 10 S N 0.950 116.619 115.700 -0.052 0.000 2.423 10 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 10 S C 2.135 176.727 174.600 -0.014 0.000 1.014 10 S CA 1.007 59.190 58.200 -0.028 0.000 0.965 10 S CB -0.145 63.042 63.200 -0.021 0.000 0.785 10 S HN 0.403 nan 8.310 nan 0.000 0.495 11 A N 1.495 124.299 122.820 -0.026 0.000 1.897 11 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 11 A C 2.342 179.946 177.584 0.033 0.000 1.181 11 A CA 1.141 53.176 52.037 -0.004 0.000 0.620 11 A CB -0.899 18.089 19.000 -0.019 0.000 0.821 11 A HN 0.325 nan 8.150 nan 0.000 0.443 12 V N -0.141 119.740 119.914 -0.055 0.000 2.255 12 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 12 V C 2.791 178.945 176.094 0.100 0.000 1.051 12 V CA 2.618 64.827 62.300 -0.151 0.000 1.018 12 V CB -1.228 30.341 31.823 -0.423 0.000 0.641 12 V HN 0.603 nan 8.190 nan 0.000 0.445 13 T N 0.245 114.827 114.554 0.045 0.000 2.708 13 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 13 T C 2.021 176.821 174.700 0.168 0.000 1.037 13 T CA 1.628 63.799 62.100 0.118 0.000 1.146 13 T CB -0.461 68.424 68.868 0.029 0.000 0.865 13 T HN 0.571 nan 8.240 nan 0.000 0.435 14 A N 1.242 124.123 122.820 0.102 0.000 1.933 14 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 14 A C 2.262 179.894 177.584 0.080 0.000 1.175 14 A CA 0.971 53.056 52.037 0.079 0.000 0.628 14 A CB -0.645 18.379 19.000 0.041 0.000 0.814 14 A HN 0.418 nan 8.150 nan 0.000 0.444 15 L N -1.478 119.801 121.223 0.093 0.000 2.131 15 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 15 L C 2.234 179.141 176.870 0.062 0.000 1.087 15 L CA 1.312 56.100 54.840 -0.086 0.000 0.767 15 L CB -0.747 41.267 42.059 -0.076 0.000 0.917 15 L HN 0.786 nan 8.230 nan 0.000 0.441 16 W N 1.127 122.500 121.300 0.121 0.000 2.363 16 W HA -0.161 4.499 4.660 -0.000 0.000 0.296 16 W C 1.870 178.483 176.519 0.157 0.000 1.212 16 W CA 1.424 58.886 57.345 0.196 0.000 1.260 16 W CB -0.277 29.321 29.460 0.231 0.000 1.131 16 W HN 0.291 nan 8.180 nan 0.000 0.530 17 G N 0.876 109.785 108.800 0.181 0.000 2.462 17 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 17 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 17 G C 1.333 176.247 174.900 0.023 0.000 1.121 17 G CA 0.806 45.962 45.100 0.092 0.000 0.758 17 G HN 0.277 nan 8.290 nan 0.000 0.559 18 K N -0.196 120.246 120.400 0.070 0.000 2.446 18 K HA 0.314 4.634 4.320 -0.000 0.000 0.203 18 K C -0.282 176.379 176.600 0.101 0.000 1.027 18 K CA -0.347 56.022 56.287 0.137 0.000 1.166 18 K CB 1.217 33.907 32.500 0.317 0.000 0.869 18 K HN 0.095 nan 8.250 nan 0.000 0.504 19 V N 2.505 122.337 119.914 -0.137 0.000 2.406 19 V HA 0.049 4.169 4.120 -0.000 0.000 0.272 19 V C -0.060 175.833 176.094 -0.335 0.000 1.043 19 V CA -0.923 61.172 62.300 -0.342 0.000 0.915 19 V CB 0.940 32.209 31.823 -0.922 0.000 0.988 19 V HN 0.270 nan 8.190 nan 0.000 0.466 20 N N 5.130 123.671 118.700 -0.265 0.000 2.421 20 N HA 0.073 4.812 4.740 -0.000 0.000 0.260 20 N C 0.768 176.146 175.510 -0.221 0.000 1.173 20 N CA 0.156 53.083 53.050 -0.205 0.000 0.960 20 N CB 1.294 39.688 38.487 -0.156 0.000 1.273 20 N HN 0.390 nan 8.380 nan 0.000 0.497 21 V N 3.254 123.061 119.914 -0.179 0.000 2.358 21 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 21 V C 1.490 177.546 176.094 -0.063 0.000 1.047 21 V CA 1.618 63.851 62.300 -0.112 0.000 1.035 21 V CB -0.690 31.143 31.823 0.017 0.000 0.658 21 V HN 0.587 nan 8.190 nan 0.000 0.452 22 D N -0.158 120.213 120.400 -0.048 0.000 2.303 22 D HA -0.288 4.352 4.640 -0.000 0.000 0.190 22 D C 2.242 178.506 176.300 -0.060 0.000 1.011 22 D CA 2.295 56.273 54.000 -0.038 0.000 0.860 22 D CB -0.111 40.667 40.800 -0.036 0.000 0.961 22 D HN 0.595 nan 8.370 nan 0.000 0.453 23 E N -0.107 120.035 120.200 -0.096 0.000 2.033 23 E HA -0.105 4.245 4.350 -0.000 0.000 0.189 23 E C 2.209 178.721 176.600 -0.148 0.000 0.979 23 E CA 0.565 56.904 56.400 -0.102 0.000 0.802 23 E CB 0.102 29.740 29.700 -0.104 0.000 0.763 23 E HN 0.085 nan 8.360 nan 0.000 0.449 24 V N 1.286 121.051 119.914 -0.250 0.000 2.324 24 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 24 V C 2.491 178.487 176.094 -0.165 0.000 1.060 24 V CA 2.057 64.172 62.300 -0.309 0.000 1.042 24 V CB -1.142 30.448 31.823 -0.388 0.000 0.650 24 V HN 0.500 nan 8.190 nan 0.000 0.450 25 G N -0.128 108.611 108.800 -0.102 0.000 2.440 25 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 25 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 25 G C 1.608 176.483 174.900 -0.042 0.000 1.154 25 G CA 0.979 46.048 45.100 -0.051 0.000 0.767 25 G HN 0.599 nan 8.290 nan 0.000 0.552 26 G N 0.292 109.069 108.800 -0.038 0.000 2.404 26 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.215 26 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.215 26 G C 1.649 176.532 174.900 -0.028 0.000 1.174 26 G CA 1.146 46.234 45.100 -0.021 0.000 0.780 26 G HN 0.315 nan 8.290 nan 0.000 0.537 27 E N 0.966 121.143 120.200 -0.039 0.000 2.070 27 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 27 E C 2.856 179.437 176.600 -0.033 0.000 1.004 27 E CA 1.380 57.768 56.400 -0.021 0.000 0.805 27 E CB -0.667 29.021 29.700 -0.019 0.000 0.744 27 E HN 0.325 nan 8.360 nan 0.000 0.451 28 A N 0.091 122.878 122.820 -0.055 0.000 1.898 28 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 28 A C 2.241 179.803 177.584 -0.036 0.000 1.183 28 A CA 1.229 53.236 52.037 -0.051 0.000 0.622 28 A CB -0.516 18.437 19.000 -0.078 0.000 0.824 28 A HN 0.288 nan 8.150 nan 0.000 0.444 29 L N -0.094 121.107 121.223 -0.036 0.000 2.109 29 L HA 0.124 4.464 4.340 -0.000 0.000 0.207 29 L C 2.327 179.154 176.870 -0.071 0.000 1.086 29 L CA 2.073 56.889 54.840 -0.041 0.000 0.760 29 L CB -0.873 41.173 42.059 -0.022 0.000 0.910 29 L HN 0.277 nan 8.230 nan 0.000 0.437 30 G N -0.685 108.082 108.800 -0.056 0.000 2.418 30 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 30 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 30 G C 1.743 176.607 174.900 -0.060 0.000 1.158 30 G CA 0.695 45.761 45.100 -0.057 0.000 0.771 30 G HN 0.362 nan 8.290 nan 0.000 0.545 31 R N -0.588 119.881 120.500 -0.051 0.000 2.120 31 R HA 0.001 4.341 4.340 -0.000 0.000 0.234 31 R C 2.446 178.709 176.300 -0.062 0.000 1.123 31 R CA 0.974 57.036 56.100 -0.063 0.000 0.975 31 R CB -0.447 29.822 30.300 -0.052 0.000 0.866 31 R HN 0.372 nan 8.270 nan 0.000 0.446 32 L N 0.552 121.762 121.223 -0.021 0.000 2.079 32 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 32 L C 1.652 178.507 176.870 -0.024 0.000 1.081 32 L CA 1.744 56.607 54.840 0.038 0.000 0.752 32 L CB -0.214 41.865 42.059 0.034 0.000 0.896 32 L HN 0.085 nan 8.230 nan 0.000 0.433 33 L N -1.760 119.420 121.223 -0.072 0.000 2.270 33 L HA 0.037 4.377 4.340 -0.000 0.000 0.210 33 L C 2.282 179.093 176.870 -0.098 0.000 1.104 33 L CA 0.867 55.656 54.840 -0.084 0.000 0.804 33 L CB -0.605 41.390 42.059 -0.105 0.000 0.937 33 L HN 0.070 nan 8.230 nan 0.000 0.450 34 V N -1.695 118.153 119.914 -0.110 0.000 2.446 34 V HA -0.124 3.996 4.120 -0.000 0.000 0.244 34 V C 2.248 178.222 176.094 -0.201 0.000 1.039 34 V CA 1.073 63.301 62.300 -0.121 0.000 1.045 34 V CB 0.031 31.793 31.823 -0.100 0.000 0.681 34 V HN 0.176 nan 8.190 nan 0.000 0.459 35 V N -1.570 118.154 119.914 -0.316 0.000 2.649 35 V HA -0.038 4.082 4.120 -0.000 0.000 0.248 35 V C 0.616 176.199 176.094 -0.850 0.000 1.054 35 V CA 1.076 63.036 62.300 -0.565 0.000 1.073 35 V CB -0.478 30.947 31.823 -0.663 0.000 0.699 35 V HN 0.600 nan 8.190 nan 0.000 0.463 36 Y N -0.397 119.654 120.300 -0.416 0.000 2.748 36 Y HA 0.412 4.962 4.550 -0.000 0.000 0.359 36 Y C -1.952 173.433 175.900 -0.858 0.000 1.030 36 Y CA -2.764 54.734 58.100 -1.004 0.000 1.169 36 Y CB 0.543 38.217 38.460 -1.310 0.000 1.127 36 Y HN 0.138 nan 8.280 nan 0.000 0.644 37 P HA -0.184 nan 4.420 nan 0.000 0.219 37 P C 1.289 178.630 177.300 0.068 0.000 1.146 37 P CA 1.578 64.651 63.100 -0.044 0.000 0.808 37 P CB -0.074 31.674 31.700 0.080 0.000 0.779 38 W N 0.421 121.785 121.300 0.106 0.000 2.424 38 W HA -0.153 4.507 4.660 0.000 0.000 0.264 38 W C 1.512 178.087 176.519 0.093 0.000 1.229 38 W CA 1.463 58.851 57.345 0.071 0.000 1.208 38 W CB -2.536 26.960 29.460 0.061 0.000 1.127 38 W HN -0.024 nan 8.180 nan 0.000 0.588 39 T N -1.769 112.764 114.554 -0.035 0.000 3.035 39 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 39 T C 1.541 176.464 174.700 0.373 0.000 1.109 39 T CA 1.306 63.519 62.100 0.188 0.000 1.119 39 T CB -0.548 68.381 68.868 0.102 0.000 0.900 39 T HN 0.440 nan 8.240 nan 0.000 0.503 40 Q N 1.433 121.368 119.800 0.224 0.000 2.248 40 Q HA -0.186 4.154 4.340 -0.000 0.000 0.208 40 Q C 2.464 178.528 176.000 0.108 0.000 0.984 40 Q CA 1.616 57.565 55.803 0.244 0.000 0.875 40 Q CB -0.501 28.307 28.738 0.117 0.000 0.910 40 Q HN 0.773 nan 8.270 nan 0.000 0.433 41 R N -0.010 120.438 120.500 -0.087 0.000 2.244 41 R HA -0.191 4.148 4.340 -0.000 0.000 0.252 41 R C 0.816 176.802 176.300 -0.524 0.000 1.177 41 R CA 1.664 57.556 56.100 -0.346 0.000 1.004 41 R CB -0.478 29.504 30.300 -0.530 0.000 0.873 41 R HN 0.227 nan 8.270 nan 0.000 0.469 42 F N -0.879 118.924 119.950 -0.244 0.000 2.695 42 F HA 0.293 4.820 4.527 0.000 0.000 0.303 42 F C 0.374 175.562 175.800 -1.021 0.000 1.091 42 F CA -0.270 57.345 58.000 -0.642 0.000 1.300 42 F CB 0.506 38.948 39.000 -0.931 0.000 1.071 42 F HN -0.116 nan 8.300 nan 0.000 0.578 43 F N -0.695 119.151 119.950 -0.174 0.000 2.814 43 F HA 0.241 4.768 4.527 -0.000 0.000 0.326 43 F C 1.501 177.188 175.800 -0.189 0.000 1.159 43 F CA -0.754 56.968 58.000 -0.464 0.000 1.234 43 F CB -0.356 38.243 39.000 -0.668 0.000 1.016 43 F HN -0.146 nan 8.300 nan 0.000 0.510 44 E N 0.501 120.703 120.200 0.004 0.000 2.086 44 E HA -0.280 4.070 4.350 -0.000 0.000 0.205 44 E C 2.148 178.826 176.600 0.131 0.000 1.027 44 E CA 2.092 58.525 56.400 0.054 0.000 0.830 44 E CB -0.401 29.306 29.700 0.012 0.000 0.751 44 E HN 0.406 nan 8.360 nan 0.000 0.456 45 S N 0.003 115.796 115.700 0.155 0.000 2.653 45 S HA -0.061 4.409 4.470 -0.000 0.000 0.233 45 S C 1.248 176.099 174.600 0.419 0.000 0.970 45 S CA 0.261 58.601 58.200 0.233 0.000 0.947 45 S CB -0.286 63.034 63.200 0.201 0.000 0.771 45 S HN 0.064 nan 8.310 nan 0.000 0.538 46 F N 1.943 121.958 119.950 0.109 0.000 2.749 46 F HA 0.449 4.976 4.527 -0.000 0.000 0.300 46 F C 1.861 177.701 175.800 0.067 0.000 1.103 46 F CA -0.473 57.588 58.000 0.101 0.000 1.342 46 F CB -0.165 38.919 39.000 0.139 0.000 1.098 46 F HN 0.491 nan 8.300 nan 0.000 0.586 47 G N 0.262 109.204 108.800 0.236 0.000 2.481 47 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.230 47 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.230 47 G C -0.791 174.182 174.900 0.122 0.000 1.210 47 G CA -0.370 44.812 45.100 0.138 0.000 0.936 47 G HN 0.168 nan 8.290 nan 0.000 0.583 48 D N 0.914 121.366 120.400 0.086 0.000 2.371 48 D HA 0.494 5.134 4.640 -0.000 0.000 0.256 48 D C 1.044 177.386 176.300 0.069 0.000 1.193 48 D CA 0.209 54.248 54.000 0.065 0.000 0.881 48 D CB 0.228 41.055 40.800 0.044 0.000 1.143 48 D HN 0.501 nan 8.370 nan 0.000 0.473 49 L N 3.015 124.275 121.223 0.062 0.000 3.393 49 L HA 0.098 4.438 4.340 -0.000 0.000 0.319 49 L C 1.442 178.332 176.870 0.033 0.000 1.309 49 L CA -0.164 54.707 54.840 0.051 0.000 0.962 49 L CB 0.329 42.428 42.059 0.066 0.000 1.391 49 L HN 0.352 nan 8.230 nan 0.000 0.607 50 S N -1.837 113.881 115.700 0.030 0.000 2.470 50 S HA 0.041 4.511 4.470 -0.000 0.000 0.225 50 S C 0.982 175.590 174.600 0.014 0.000 1.006 50 S CA 0.567 58.781 58.200 0.023 0.000 0.934 50 S CB -0.125 63.089 63.200 0.023 0.000 0.778 50 S HN 0.471 nan 8.310 nan 0.000 0.517 51 T N -2.772 111.787 114.554 0.009 0.000 2.883 51 T HA 0.579 4.929 4.350 -0.000 0.000 0.296 51 T C -2.750 171.945 174.700 -0.007 0.000 1.117 51 T CA -1.810 60.290 62.100 0.000 0.000 1.006 51 T CB 1.545 70.414 68.868 0.000 0.000 1.191 51 T HN -0.255 nan 8.240 nan 0.000 0.508 52 P HA -0.114 nan 4.420 nan 0.000 0.215 52 P C 1.088 178.378 177.300 -0.018 0.000 1.163 52 P CA 1.304 64.389 63.100 -0.025 0.000 0.894 52 P CB -0.006 31.674 31.700 -0.032 0.000 0.791 53 D N -0.835 119.557 120.400 -0.013 0.000 2.117 53 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 53 D C 1.972 178.270 176.300 -0.003 0.000 0.987 53 D CA 1.629 55.624 54.000 -0.009 0.000 0.829 53 D CB -0.717 40.078 40.800 -0.008 0.000 0.961 53 D HN 0.089 nan 8.370 nan 0.000 0.460 54 A N 0.729 123.550 122.820 0.002 0.000 1.972 54 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 54 A C 2.537 180.130 177.584 0.015 0.000 1.169 54 A CA 1.050 53.094 52.037 0.010 0.000 0.635 54 A CB -0.530 18.479 19.000 0.015 0.000 0.810 54 A HN 0.147 nan 8.150 nan 0.000 0.446 55 V N -0.269 119.649 119.914 0.007 0.000 2.346 55 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 55 V C 2.545 178.639 176.094 -0.001 0.000 1.037 55 V CA 1.745 64.048 62.300 0.004 0.000 1.029 55 V CB -0.561 31.253 31.823 -0.015 0.000 0.663 55 V HN 0.487 nan 8.190 nan 0.000 0.454 56 M N 0.509 120.104 119.600 -0.008 0.000 2.374 56 M HA 0.027 4.507 4.480 -0.000 0.000 0.264 56 M C 2.071 178.369 176.300 -0.003 0.000 1.067 56 M CA 1.649 56.944 55.300 -0.009 0.000 1.103 56 M CB -1.492 31.100 32.600 -0.013 0.000 1.402 56 M HN 0.427 nan 8.290 nan 0.000 0.444 57 G N -0.110 108.690 108.800 0.000 0.000 2.838 57 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.210 57 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.210 57 G C 0.710 175.612 174.900 0.004 0.000 1.153 57 G CA -0.274 44.826 45.100 0.000 0.000 0.778 57 G HN 0.398 nan 8.290 nan 0.000 0.539 58 N N 1.439 120.147 118.700 0.013 0.000 2.414 58 N HA 0.056 4.796 4.740 -0.000 0.000 0.268 58 N C -1.541 173.970 175.510 0.001 0.000 1.286 58 N CA -1.015 52.047 53.050 0.019 0.000 0.896 58 N CB 1.882 40.401 38.487 0.054 0.000 1.093 58 N HN -0.047 nan 8.380 nan 0.000 0.480 59 P HA -0.042 nan 4.420 nan 0.000 0.219 59 P C 0.584 177.837 177.300 -0.079 0.000 1.150 59 P CA 1.350 64.427 63.100 -0.039 0.000 0.814 59 P CB 0.294 31.970 31.700 -0.039 0.000 0.787 60 K N -0.768 119.538 120.400 -0.157 0.000 2.362 60 K HA -0.014 4.306 4.320 -0.000 0.000 0.200 60 K C 1.787 178.267 176.600 -0.200 0.000 1.046 60 K CA 0.679 56.732 56.287 -0.389 0.000 0.952 60 K CB -0.554 31.398 32.500 -0.913 0.000 0.753 60 K HN 0.030 nan 8.250 nan 0.000 0.466 61 V N 1.893 121.829 119.914 0.036 0.000 2.407 61 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 61 V C 1.947 178.098 176.094 0.094 0.000 1.041 61 V CA 1.529 63.923 62.300 0.156 0.000 1.040 61 V CB -0.209 31.669 31.823 0.091 0.000 0.671 61 V HN 0.270 nan 8.190 nan 0.000 0.455 62 K N 0.624 121.046 120.400 0.035 0.000 2.025 62 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 62 K C 2.325 178.944 176.600 0.031 0.000 1.049 62 K CA 1.464 57.763 56.287 0.020 0.000 0.933 62 K CB -0.504 31.997 32.500 0.000 0.000 0.714 62 K HN 0.426 nan 8.250 nan 0.000 0.438 63 A N 1.860 124.694 122.820 0.022 0.000 1.849 63 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 63 A C 2.115 179.768 177.584 0.115 0.000 1.202 63 A CA 2.199 54.258 52.037 0.037 0.000 0.629 63 A CB -1.126 17.865 19.000 -0.015 0.000 0.834 63 A HN 0.411 nan 8.150 nan 0.000 0.447 64 H N -0.414 118.699 119.070 0.071 0.000 2.319 64 H HA -0.077 4.479 4.556 0.000 0.000 0.297 64 H C 2.218 177.637 175.328 0.153 0.000 1.097 64 H CA 2.007 58.168 56.048 0.189 0.000 1.285 64 H CB -0.762 29.252 29.762 0.421 0.000 1.368 64 H HN 0.381 nan 8.280 nan 0.000 0.495 65 G N 0.542 109.385 108.800 0.072 0.000 2.469 65 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.219 65 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.219 65 G C 1.705 176.598 174.900 -0.012 0.000 1.150 65 G CA 1.012 46.108 45.100 -0.006 0.000 0.763 65 G HN 0.519 nan 8.290 nan 0.000 0.561 66 K N 0.679 121.085 120.400 0.010 0.000 2.063 66 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 66 K C 2.384 179.007 176.600 0.038 0.000 1.048 66 K CA 1.726 58.028 56.287 0.025 0.000 0.928 66 K CB -0.255 32.260 32.500 0.024 0.000 0.713 66 K HN 0.319 nan 8.250 nan 0.000 0.442 67 K N 0.379 120.789 120.400 0.016 0.000 2.025 67 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 67 K C 1.991 178.601 176.600 0.017 0.000 1.049 67 K CA 1.328 57.629 56.287 0.022 0.000 0.933 67 K CB 0.023 32.538 32.500 0.025 0.000 0.714 67 K HN 0.017 nan 8.250 nan 0.000 0.438 68 V N 1.557 121.426 119.914 -0.076 0.000 2.261 68 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 68 V C 2.300 178.475 176.094 0.135 0.000 1.047 68 V CA 1.672 63.969 62.300 -0.004 0.000 1.015 68 V CB -0.344 31.433 31.823 -0.077 0.000 0.642 68 V HN 0.402 nan 8.190 nan 0.000 0.446 69 L N 0.071 121.368 121.223 0.123 0.000 2.217 69 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 69 L C 2.419 179.495 176.870 0.344 0.000 1.107 69 L CA 1.420 56.403 54.840 0.239 0.000 0.783 69 L CB -0.812 41.344 42.059 0.161 0.000 0.919 69 L HN 0.506 nan 8.230 nan 0.000 0.442 70 G N -0.805 108.129 108.800 0.223 0.000 2.408 70 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 70 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 70 G C 1.674 176.701 174.900 0.212 0.000 1.150 70 G CA 0.708 45.934 45.100 0.211 0.000 0.776 70 G HN 0.484 nan 8.290 nan 0.000 0.542 71 A N 0.224 123.170 122.820 0.209 0.000 1.929 71 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 71 A C 2.117 179.869 177.584 0.279 0.000 1.176 71 A CA 1.239 53.394 52.037 0.197 0.000 0.628 71 A CB -0.489 18.643 19.000 0.220 0.000 0.816 71 A HN 0.339 nan 8.150 nan 0.000 0.444 72 F N 0.797 120.871 119.950 0.206 0.000 2.095 72 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 72 F C 2.735 178.551 175.800 0.027 0.000 1.104 72 F CA 1.841 59.944 58.000 0.172 0.000 1.232 72 F CB -0.407 38.656 39.000 0.105 0.000 0.987 72 F HN 0.236 nan 8.300 nan 0.000 0.475 73 S N 0.089 116.009 115.700 0.366 0.000 2.359 73 S HA -0.252 4.218 4.470 -0.000 0.000 0.223 73 S C 1.829 176.437 174.600 0.014 0.000 1.039 73 S CA 1.964 60.304 58.200 0.233 0.000 1.042 73 S CB -0.654 62.885 63.200 0.566 0.000 0.915 73 S HN 0.495 nan 8.310 nan 0.000 0.439 74 D N 0.518 120.947 120.400 0.048 0.000 2.182 74 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 74 D C 2.037 178.293 176.300 -0.075 0.000 0.986 74 D CA 1.161 55.156 54.000 -0.008 0.000 0.847 74 D CB -0.992 39.796 40.800 -0.021 0.000 0.942 74 D HN 0.562 nan 8.370 nan 0.000 0.467 75 G N 0.582 109.263 108.800 -0.198 0.000 2.462 75 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 75 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 75 G C 1.521 176.277 174.900 -0.239 0.000 1.121 75 G CA 0.216 45.175 45.100 -0.235 0.000 0.758 75 G HN 0.195 nan 8.290 nan 0.000 0.559 76 L N 0.697 121.713 121.223 -0.346 0.000 2.395 76 L HA 0.287 4.627 4.340 -0.000 0.000 0.218 76 L C 2.832 179.525 176.870 -0.295 0.000 1.130 76 L CA 1.116 55.712 54.840 -0.406 0.000 0.826 76 L CB -0.211 41.493 42.059 -0.592 0.000 0.941 76 L HN 0.260 nan 8.230 nan 0.000 0.451 77 A N -2.429 120.232 122.820 -0.265 0.000 2.238 77 A HA 0.036 4.356 4.320 -0.000 0.000 0.210 77 A C 0.679 177.910 177.584 -0.589 0.000 1.179 77 A CA 0.374 52.184 52.037 -0.379 0.000 0.827 77 A CB -0.580 18.186 19.000 -0.390 0.000 0.856 77 A HN 0.538 nan 8.150 nan 0.000 0.488 78 H N -1.404 117.547 119.070 -0.198 0.000 2.767 78 H HA 0.259 4.815 4.556 0.000 0.000 0.235 78 H C 0.752 175.955 175.328 -0.210 0.000 1.256 78 H CA -0.591 55.343 56.048 -0.190 0.000 0.957 78 H CB 0.485 30.125 29.762 -0.203 0.000 2.117 78 H HN 0.149 nan 8.280 nan 0.000 0.602 79 L N 0.695 121.808 121.223 -0.182 0.000 2.137 79 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 79 L C 1.205 177.883 176.870 -0.321 0.000 1.085 79 L CA 1.755 56.425 54.840 -0.282 0.000 0.760 79 L CB -0.284 41.581 42.059 -0.324 0.000 0.893 79 L HN 0.489 nan 8.230 nan 0.000 0.434 80 D N -1.536 118.740 120.400 -0.208 0.000 2.328 80 D HA 0.001 4.641 4.640 -0.000 0.000 0.226 80 D C 0.510 176.747 176.300 -0.104 0.000 1.066 80 D CA 0.301 54.200 54.000 -0.169 0.000 0.861 80 D CB 0.040 40.766 40.800 -0.123 0.000 0.912 80 D HN 0.256 nan 8.370 nan 0.000 0.521 81 N N 0.301 118.950 118.700 -0.086 0.000 2.636 81 N HA 0.113 4.853 4.740 -0.000 0.000 0.287 81 N C 0.935 176.402 175.510 -0.072 0.000 1.817 81 N CA -0.050 52.957 53.050 -0.072 0.000 0.842 81 N CB 0.131 38.580 38.487 -0.063 0.000 1.353 81 N HN -0.128 nan 8.380 nan 0.000 0.500 82 L N 0.206 121.404 121.223 -0.042 0.000 2.012 82 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 82 L C 2.185 179.120 176.870 0.108 0.000 1.073 82 L CA 1.129 56.014 54.840 0.075 0.000 0.748 82 L CB -0.181 41.945 42.059 0.112 0.000 0.891 82 L HN 0.375 nan 8.230 nan 0.000 0.431 83 K N -0.192 120.185 120.400 -0.038 0.000 2.113 83 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 83 K C 1.994 178.567 176.600 -0.045 0.000 1.047 83 K CA 1.515 57.681 56.287 -0.201 0.000 0.928 83 K CB -0.359 31.899 32.500 -0.403 0.000 0.716 83 K HN 0.458 nan 8.250 nan 0.000 0.446 84 G N -0.136 108.629 108.800 -0.058 0.000 2.396 84 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 84 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 84 G C 1.445 176.280 174.900 -0.109 0.000 1.166 84 G CA 0.919 45.985 45.100 -0.057 0.000 0.793 84 G HN 0.214 nan 8.290 nan 0.000 0.533 85 T N 0.912 115.335 114.554 -0.217 0.000 2.759 85 T HA -0.071 4.278 4.350 -0.000 0.000 0.269 85 T C 1.493 175.952 174.700 -0.401 0.000 1.042 85 T CA 0.908 62.750 62.100 -0.430 0.000 1.140 85 T CB -0.257 68.201 68.868 -0.684 0.000 0.864 85 T HN 0.232 nan 8.240 nan 0.000 0.455 86 F N 0.326 120.244 119.950 -0.054 0.000 2.639 86 F HA 0.551 5.078 4.527 -0.000 0.000 0.302 86 F C 1.918 177.748 175.800 0.049 0.000 1.097 86 F CA -0.796 57.189 58.000 -0.025 0.000 1.294 86 F CB -0.423 38.540 39.000 -0.062 0.000 1.027 86 F HN 0.066 nan 8.300 nan 0.000 0.550 87 A N 0.024 122.976 122.820 0.220 0.000 1.865 87 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 87 A C 2.300 179.932 177.584 0.080 0.000 1.191 87 A CA 2.588 54.738 52.037 0.189 0.000 0.623 87 A CB -1.102 17.984 19.000 0.143 0.000 0.826 87 A HN 0.298 nan 8.150 nan 0.000 0.444 88 T N 0.245 114.835 114.554 0.059 0.000 2.821 88 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 88 T C 1.785 176.529 174.700 0.073 0.000 1.046 88 T CA 1.312 63.434 62.100 0.037 0.000 1.139 88 T CB -0.313 68.564 68.868 0.015 0.000 0.871 88 T HN 0.329 nan 8.240 nan 0.000 0.454 89 L N 0.805 122.110 121.223 0.136 0.000 2.141 89 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 89 L C 2.839 179.890 176.870 0.302 0.000 1.094 89 L CA 0.774 55.756 54.840 0.237 0.000 0.763 89 L CB -0.444 41.792 42.059 0.295 0.000 0.908 89 L HN 0.286 nan 8.230 nan 0.000 0.437 90 S N 0.231 116.040 115.700 0.182 0.000 2.345 90 S HA -0.205 4.265 4.470 -0.000 0.000 0.220 90 S C 1.797 176.437 174.600 0.066 0.000 1.031 90 S CA 1.606 59.907 58.200 0.169 0.000 0.996 90 S CB -0.115 63.143 63.200 0.097 0.000 0.882 90 S HN 0.537 nan 8.310 nan 0.000 0.445 91 E N 0.729 120.894 120.200 -0.058 0.000 2.153 91 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 91 E C 2.116 178.643 176.600 -0.121 0.000 0.988 91 E CA 1.017 57.316 56.400 -0.168 0.000 0.811 91 E CB -0.394 29.220 29.700 -0.143 0.000 0.746 91 E HN 0.441 nan 8.360 nan 0.000 0.466 92 L N 1.036 122.239 121.223 -0.033 0.000 2.046 92 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 92 L C 2.037 178.822 176.870 -0.141 0.000 1.077 92 L CA 1.999 56.796 54.840 -0.072 0.000 0.747 92 L CB -0.373 41.668 42.059 -0.030 0.000 0.896 92 L HN 0.033 nan 8.230 nan 0.000 0.432 93 H N -2.209 116.858 119.070 -0.005 0.000 2.389 93 H HA -0.160 4.396 4.556 0.000 0.000 0.299 93 H C 2.348 177.623 175.328 -0.088 0.000 1.081 93 H CA 1.828 57.928 56.048 0.087 0.000 1.345 93 H CB -0.471 29.541 29.762 0.416 0.000 1.393 93 H HN 0.560 nan 8.280 nan 0.000 0.520 94 C N 0.274 119.358 119.300 -0.359 0.000 2.631 94 C HA -0.070 4.390 4.460 -0.000 0.000 0.283 94 C C 2.258 177.066 174.990 -0.304 0.000 1.295 94 C CA 0.886 59.434 59.018 -0.783 0.000 1.697 94 C CB -0.435 26.452 27.740 -1.421 0.000 2.128 94 C HN 0.531 nan 8.230 nan 0.000 0.503 95 D N 0.579 120.835 120.400 -0.239 0.000 2.123 95 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 95 D C 2.275 178.446 176.300 -0.214 0.000 0.976 95 D CA 1.162 55.117 54.000 -0.075 0.000 0.831 95 D CB -0.293 40.497 40.800 -0.017 0.000 0.974 95 D HN 0.587 nan 8.370 nan 0.000 0.469 96 K N 0.199 120.411 120.400 -0.314 0.000 2.141 96 K HA 0.169 4.489 4.320 -0.000 0.000 0.202 96 K C 2.310 178.550 176.600 -0.600 0.000 1.045 96 K CA 0.213 56.285 56.287 -0.358 0.000 0.971 96 K CB -0.092 32.295 32.500 -0.188 0.000 0.795 96 K HN 0.172 nan 8.250 nan 0.000 0.459 97 L N 0.803 121.734 121.223 -0.487 0.000 2.446 97 L HA 0.086 4.426 4.340 -0.000 0.000 0.219 97 L C -0.170 176.561 176.870 -0.233 0.000 1.116 97 L CA 0.080 54.717 54.840 -0.338 0.000 0.844 97 L CB -0.708 41.182 42.059 -0.281 0.000 0.970 97 L HN 0.290 nan 8.230 nan 0.000 0.457 98 H N -0.835 118.266 119.070 0.052 0.000 2.626 98 H HA -0.115 4.441 4.556 0.000 0.000 0.317 98 H C -0.186 175.280 175.328 0.230 0.000 1.140 98 H CA 0.152 56.276 56.048 0.127 0.000 1.134 98 H CB -2.172 27.666 29.762 0.126 0.000 1.486 98 H HN 0.092 nan 8.280 nan 0.000 0.417 99 V N 1.508 121.525 119.914 0.171 0.000 2.408 99 V HA -0.000 4.120 4.120 -0.000 0.000 0.267 99 V C 1.110 177.235 176.094 0.051 0.000 1.047 99 V CA -0.516 61.721 62.300 -0.105 0.000 0.937 99 V CB 1.464 33.133 31.823 -0.257 0.000 0.999 99 V HN 0.321 nan 8.190 nan 0.000 0.472 100 D N 8.578 129.026 120.400 0.079 0.000 2.581 100 D HA -0.013 4.627 4.640 -0.000 0.000 0.238 100 D C -1.317 174.678 176.300 -0.509 0.000 1.145 100 D CA -1.292 52.673 54.000 -0.059 0.000 0.866 100 D CB 1.530 42.370 40.800 0.067 0.000 1.151 100 D HN 0.274 nan 8.370 nan 0.000 0.500 101 P HA -0.108 nan 4.420 nan 0.000 0.228 101 P C 1.017 177.936 177.300 -0.635 0.000 1.151 101 P CA 0.502 62.938 63.100 -1.105 0.000 0.770 101 P CB 0.363 31.619 31.700 -0.739 0.000 0.786 102 E N 1.121 121.111 120.200 -0.351 0.000 2.130 102 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 102 E C 1.535 178.020 176.600 -0.192 0.000 0.998 102 E CA 1.601 57.892 56.400 -0.182 0.000 0.806 102 E CB -1.202 28.456 29.700 -0.069 0.000 0.738 102 E HN 0.295 nan 8.360 nan 0.000 0.459 103 N N -0.979 117.554 118.700 -0.278 0.000 2.272 103 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 103 N C 1.157 176.598 175.510 -0.115 0.000 1.014 103 N CA 1.222 54.152 53.050 -0.200 0.000 0.870 103 N CB -0.211 38.153 38.487 -0.204 0.000 0.975 103 N HN 0.167 nan 8.380 nan 0.000 0.433 104 F N 0.825 120.718 119.950 -0.094 0.000 2.259 104 F HA 0.089 4.616 4.527 0.000 0.000 0.298 104 F C 2.132 177.886 175.800 -0.077 0.000 1.088 104 F CA 0.500 58.437 58.000 -0.106 0.000 1.358 104 F CB -0.552 38.351 39.000 -0.162 0.000 1.040 104 F HN -0.069 nan 8.300 nan 0.000 0.505 105 R N 0.256 120.799 120.500 0.071 0.000 2.081 105 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 105 R C 2.195 178.484 176.300 -0.019 0.000 1.131 105 R CA 1.179 57.293 56.100 0.022 0.000 0.960 105 R CB -0.646 29.648 30.300 -0.010 0.000 0.856 105 R HN 0.299 nan 8.270 nan 0.000 0.436 106 L N 0.244 121.414 121.223 -0.089 0.000 2.093 106 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 106 L C 2.323 179.144 176.870 -0.081 0.000 1.085 106 L CA 0.619 55.331 54.840 -0.213 0.000 0.755 106 L CB -0.342 41.450 42.059 -0.445 0.000 0.904 106 L HN 0.194 nan 8.230 nan 0.000 0.435 107 L N 0.134 121.349 121.223 -0.013 0.000 2.093 107 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 107 L C 2.324 179.205 176.870 0.018 0.000 1.085 107 L CA 1.884 56.739 54.840 0.025 0.000 0.755 107 L CB -0.956 41.143 42.059 0.066 0.000 0.904 107 L HN 0.105 nan 8.230 nan 0.000 0.435 108 G N -0.559 108.268 108.800 0.044 0.000 2.440 108 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 108 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 108 G C 1.417 176.361 174.900 0.073 0.000 1.154 108 G CA 0.904 46.046 45.100 0.070 0.000 0.767 108 G HN 0.453 nan 8.290 nan 0.000 0.552 109 N N 0.272 119.012 118.700 0.066 0.000 2.171 109 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 109 N C 2.375 177.937 175.510 0.087 0.000 1.021 109 N CA 1.020 54.123 53.050 0.088 0.000 0.854 109 N CB -0.536 38.002 38.487 0.086 0.000 0.994 109 N HN 0.199 nan 8.380 nan 0.000 0.426 110 V N 1.609 121.575 119.914 0.087 0.000 2.287 110 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 110 V C 2.402 178.499 176.094 0.005 0.000 1.053 110 V CA 1.107 63.448 62.300 0.068 0.000 1.027 110 V CB -0.658 31.218 31.823 0.089 0.000 0.646 110 V HN 0.196 nan 8.190 nan 0.000 0.447 111 L N 0.190 121.399 121.223 -0.023 0.000 2.043 111 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 111 L C 2.349 179.174 176.870 -0.076 0.000 1.075 111 L CA 1.963 56.755 54.840 -0.080 0.000 0.752 111 L CB -0.562 41.396 42.059 -0.169 0.000 0.891 111 L HN 0.141 nan 8.230 nan 0.000 0.432 112 V N -1.321 118.592 119.914 -0.002 0.000 2.343 112 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 112 V C 2.632 178.663 176.094 -0.106 0.000 1.051 112 V CA 1.810 64.117 62.300 0.011 0.000 1.036 112 V CB -0.830 31.114 31.823 0.202 0.000 0.654 112 V HN 0.653 nan 8.190 nan 0.000 0.451 113 C N -0.688 118.598 119.300 -0.024 0.000 2.413 113 C HA -0.118 4.342 4.460 -0.000 0.000 0.276 113 C C 2.766 177.720 174.990 -0.061 0.000 1.248 113 C CA 0.909 59.908 59.018 -0.030 0.000 1.742 113 C CB -0.848 26.892 27.740 -0.000 0.000 2.017 113 C HN 0.440 nan 8.230 nan 0.000 0.481 114 V N 0.777 120.656 119.914 -0.059 0.000 2.358 114 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 114 V C 2.330 178.415 176.094 -0.015 0.000 1.047 114 V CA 1.699 64.010 62.300 0.018 0.000 1.035 114 V CB -0.537 31.261 31.823 -0.043 0.000 0.658 114 V HN 0.555 nan 8.190 nan 0.000 0.452 115 L N 0.040 121.112 121.223 -0.251 0.000 2.083 115 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 115 L C 2.720 179.299 176.870 -0.485 0.000 1.083 115 L CA 1.576 56.194 54.840 -0.370 0.000 0.752 115 L CB -0.823 40.802 42.059 -0.723 0.000 0.899 115 L HN 0.376 nan 8.230 nan 0.000 0.433 116 A N -1.085 121.322 122.820 -0.688 0.000 1.933 116 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 116 A C 2.238 179.820 177.584 -0.004 0.000 1.175 116 A CA 1.621 53.459 52.037 -0.332 0.000 0.628 116 A CB -0.898 18.043 19.000 -0.098 0.000 0.814 116 A HN 0.519 nan 8.150 nan 0.000 0.444 117 H N -1.777 117.234 119.070 -0.098 0.000 2.357 117 H HA -0.155 4.401 4.556 0.000 0.000 0.301 117 H C 2.030 177.250 175.328 -0.179 0.000 1.082 117 H CA 1.792 57.779 56.048 -0.103 0.000 1.342 117 H CB 0.069 29.773 29.762 -0.097 0.000 1.389 117 H HN 0.650 nan 8.280 nan 0.000 0.511 118 H N -1.354 117.547 119.070 -0.283 0.000 2.462 118 H HA -0.023 4.533 4.556 -0.000 0.000 0.292 118 H C 1.103 176.103 175.328 -0.546 0.000 1.049 118 H CA 1.263 57.013 56.048 -0.497 0.000 1.334 118 H CB 0.114 29.526 29.762 -0.582 0.000 1.404 118 H HN 0.304 nan 8.280 nan 0.000 0.544 119 F N -0.661 119.262 119.950 -0.045 0.000 2.704 119 F HA 0.254 4.781 4.527 -0.000 0.000 0.304 119 F C 1.915 177.732 175.800 0.027 0.000 1.094 119 F CA 0.473 58.474 58.000 0.002 0.000 1.275 119 F CB 0.139 39.174 39.000 0.057 0.000 1.073 119 F HN 0.269 nan 8.300 nan 0.000 0.586 120 G N 1.967 110.853 108.800 0.144 0.000 2.652 120 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.318 120 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.318 120 G C 1.470 176.493 174.900 0.205 0.000 1.295 120 G CA 0.941 46.122 45.100 0.134 0.000 0.999 120 G HN 0.461 nan 8.290 nan 0.000 0.548 121 K N 0.604 121.093 120.400 0.148 0.000 2.280 121 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 121 K C 2.238 178.929 176.600 0.152 0.000 1.047 121 K CA 2.027 58.395 56.287 0.135 0.000 0.942 121 K CB -0.262 32.291 32.500 0.088 0.000 0.739 121 K HN 0.681 nan 8.250 nan 0.000 0.457 122 Q N 0.035 119.949 119.800 0.190 0.000 2.439 122 Q HA -0.070 4.270 4.340 -0.000 0.000 0.211 122 Q C 0.153 176.277 176.000 0.207 0.000 0.978 122 Q CA 0.575 56.482 55.803 0.173 0.000 0.897 122 Q CB -0.131 28.726 28.738 0.199 0.000 0.956 122 Q HN 0.280 nan 8.270 nan 0.000 0.483 123 F N 2.749 122.753 119.950 0.090 0.000 2.640 123 F HA 0.093 4.620 4.527 -0.000 0.000 0.331 123 F C 0.470 176.309 175.800 0.065 0.000 1.200 123 F CA -0.753 57.288 58.000 0.067 0.000 1.278 123 F CB -0.217 38.842 39.000 0.099 0.000 1.571 123 F HN -0.130 nan 8.300 nan 0.000 0.576 124 T N 0.596 115.122 114.554 -0.047 0.000 2.795 124 T HA 0.099 4.449 4.350 -0.000 0.000 0.314 124 T C -1.498 173.108 174.700 -0.156 0.000 1.069 124 T CA -1.207 60.858 62.100 -0.059 0.000 1.071 124 T CB 0.885 69.727 68.868 -0.043 0.000 0.988 124 T HN 0.151 nan 8.240 nan 0.000 0.543 125 P HA -0.042 nan 4.420 nan 0.000 0.215 125 P C -1.444 175.792 177.300 -0.106 0.000 1.157 125 P CA 1.346 64.398 63.100 -0.080 0.000 0.874 125 P CB -1.162 30.523 31.700 -0.024 0.000 0.790 126 P HA -0.063 nan 4.420 nan 0.000 0.221 126 P C 1.513 178.752 177.300 -0.101 0.000 1.150 126 P CA 0.862 63.918 63.100 -0.073 0.000 0.800 126 P CB -0.368 31.302 31.700 -0.049 0.000 0.787 127 V N 0.059 119.873 119.914 -0.167 0.000 2.379 127 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 127 V C 2.730 178.659 176.094 -0.276 0.000 1.044 127 V CA 1.802 63.987 62.300 -0.192 0.000 1.036 127 V CB -1.154 30.517 31.823 -0.253 0.000 0.664 127 V HN 0.181 nan 8.190 nan 0.000 0.453 128 Q N 0.124 119.578 119.800 -0.577 0.000 2.084 128 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 128 Q C 2.270 178.252 176.000 -0.031 0.000 0.978 128 Q CA 1.943 57.489 55.803 -0.428 0.000 0.844 128 Q CB -0.276 28.276 28.738 -0.310 0.000 0.898 128 Q HN 0.604 nan 8.270 nan 0.000 0.426 129 A N 0.914 123.704 122.820 -0.050 0.000 1.917 129 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 129 A C 2.263 179.856 177.584 0.015 0.000 1.182 129 A CA 2.019 54.055 52.037 -0.002 0.000 0.633 129 A CB -0.974 18.014 19.000 -0.021 0.000 0.819 129 A HN 0.582 nan 8.150 nan 0.000 0.448 130 A N -2.151 120.664 122.820 -0.008 0.000 1.929 130 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 130 A C 2.043 179.594 177.584 -0.054 0.000 1.176 130 A CA 1.248 53.256 52.037 -0.047 0.000 0.628 130 A CB -0.675 18.267 19.000 -0.096 0.000 0.816 130 A HN 0.558 nan 8.150 nan 0.000 0.444 131 Y N 0.438 120.769 120.300 0.053 0.000 2.274 131 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 131 Y C 2.789 178.784 175.900 0.159 0.000 1.145 131 Y CA 1.740 59.939 58.100 0.165 0.000 1.203 131 Y CB 0.038 38.695 38.460 0.327 0.000 0.984 131 Y HN 0.332 nan 8.280 nan 0.000 0.533 132 Q N 0.283 120.227 119.800 0.240 0.000 2.123 132 Q HA -0.160 4.180 4.340 -0.000 0.000 0.199 132 Q C 2.047 178.100 176.000 0.089 0.000 0.966 132 Q CA 1.116 57.017 55.803 0.164 0.000 0.845 132 Q CB -0.261 28.547 28.738 0.116 0.000 0.907 132 Q HN 0.492 nan 8.270 nan 0.000 0.439 133 K N 0.190 120.614 120.400 0.041 0.000 2.020 133 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 133 K C 2.241 178.842 176.600 0.001 0.000 1.050 133 K CA 1.615 57.887 56.287 -0.024 0.000 0.929 133 K CB -0.245 32.235 32.500 -0.034 0.000 0.714 133 K HN -0.022 nan 8.250 nan 0.000 0.443 134 V N 0.758 120.695 119.914 0.039 0.000 2.255 134 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 134 V C 2.236 178.373 176.094 0.071 0.000 1.051 134 V CA 1.661 63.979 62.300 0.030 0.000 1.018 134 V CB -0.347 31.425 31.823 -0.085 0.000 0.641 134 V HN 0.159 nan 8.190 nan 0.000 0.445 135 V N -0.149 119.881 119.914 0.194 0.000 2.407 135 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 135 V C 2.634 178.800 176.094 0.119 0.000 1.055 135 V CA 1.964 64.421 62.300 0.262 0.000 1.049 135 V CB -0.685 31.325 31.823 0.311 0.000 0.662 135 V HN 0.569 nan 8.190 nan 0.000 0.455 136 A N -0.066 122.794 122.820 0.066 0.000 1.902 136 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 136 A C 2.365 179.931 177.584 -0.029 0.000 1.181 136 A CA 1.974 54.017 52.037 0.011 0.000 0.623 136 A CB -1.132 17.859 19.000 -0.015 0.000 0.818 136 A HN 0.547 nan 8.150 nan 0.000 0.443 137 G N -0.706 108.073 108.800 -0.035 0.000 2.402 137 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.216 137 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.216 137 G C 1.494 176.359 174.900 -0.057 0.000 1.162 137 G CA 1.107 46.197 45.100 -0.016 0.000 0.777 137 G HN 0.303 nan 8.290 nan 0.000 0.539 138 V N 1.534 121.375 119.914 -0.121 0.000 2.392 138 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 138 V C 3.272 179.137 176.094 -0.383 0.000 1.059 138 V CA 2.105 64.192 62.300 -0.355 0.000 1.051 138 V CB -0.716 30.887 31.823 -0.367 0.000 0.658 138 V HN 0.473 nan 8.190 nan 0.000 0.455 139 A N -0.019 122.705 122.820 -0.160 0.000 1.930 139 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 139 A C 2.073 179.635 177.584 -0.037 0.000 1.176 139 A CA 1.453 53.443 52.037 -0.079 0.000 0.632 139 A CB -0.544 18.495 19.000 0.066 0.000 0.819 139 A HN 0.567 nan 8.150 nan 0.000 0.445 140 N N 0.830 119.506 118.700 -0.041 0.000 2.104 140 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 140 N C 1.886 177.395 175.510 -0.001 0.000 1.024 140 N CA 1.614 54.656 53.050 -0.013 0.000 0.853 140 N CB -0.518 37.956 38.487 -0.021 0.000 1.008 140 N HN 0.471 nan 8.380 nan 0.000 0.424 141 A N 1.223 123.999 122.820 -0.073 0.000 1.898 141 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 141 A C 2.368 180.015 177.584 0.105 0.000 1.181 141 A CA 0.739 52.774 52.037 -0.003 0.000 0.620 141 A CB -0.721 18.279 19.000 -0.001 0.000 0.819 141 A HN 0.211 nan 8.150 nan 0.000 0.442 142 L N -0.955 120.120 121.223 -0.246 0.000 2.265 142 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 142 L C 2.688 179.584 176.870 0.043 0.000 1.117 142 L CA 0.911 55.545 54.840 -0.344 0.000 0.782 142 L CB -0.232 41.127 42.059 -1.167 0.000 0.914 142 L HN 0.469 nan 8.230 nan 0.000 0.441 143 A N -1.325 121.562 122.820 0.112 0.000 2.238 143 A HA -0.099 4.221 4.320 -0.000 0.000 0.210 143 A C 2.054 179.753 177.584 0.192 0.000 1.179 143 A CA 0.242 52.318 52.037 0.065 0.000 0.827 143 A CB -0.547 18.417 19.000 -0.059 0.000 0.856 143 A HN 0.582 nan 8.150 nan 0.000 0.488 144 H N -0.095 119.044 119.070 0.115 0.000 2.428 144 H HA 0.067 4.623 4.556 0.000 0.000 0.296 144 H C 0.513 175.914 175.328 0.122 0.000 1.062 144 H CA 1.342 57.447 56.048 0.096 0.000 1.350 144 H CB -0.150 29.646 29.762 0.056 0.000 1.403 144 H HN 0.201 nan 8.280 nan 0.000 0.533 145 K N 0.937 121.062 120.400 -0.458 0.000 2.525 145 K HA -0.001 4.319 4.320 -0.000 0.000 0.192 145 K C -0.250 176.245 176.600 -0.175 0.000 1.029 145 K CA -0.211 55.871 56.287 -0.341 0.000 1.029 145 K CB -0.598 31.674 32.500 -0.379 0.000 0.814 145 K HN 0.283 nan 8.250 nan 0.000 0.503 146 Y N 2.155 122.369 120.300 -0.143 0.000 2.597 146 Y HA -0.044 4.506 4.550 -0.000 0.000 0.336 146 Y C 1.404 177.304 175.900 0.001 0.000 1.216 146 Y CA 0.092 58.150 58.100 -0.070 0.000 1.463 146 Y CB 0.273 38.756 38.460 0.039 0.000 1.303 146 Y HN 0.252 nan 8.280 nan 0.000 0.576 147 H N 0.000 119.129 119.070 0.098 0.000 2.539 147 H HA 0.000 4.556 4.556 0.000 0.000 0.296 147 H CA 0.000 56.086 56.048 0.064 0.000 1.023 147 H CB 0.000 29.774 29.762 0.020 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496