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 2ijc_1_G DATA FIRST_RESID 3 DATA SEQUENCE TRLEWAKASP DAYAAXLGLE KALAKAGLER PLIELVYLRT SQINGCAYCV DATA SEQUENCE NXHANDARKA GETEQRLQAL CVWQETPYFT PRERAALAWT EQLARLSQGA DATA SEQUENCE LPHGLLDELR EHFDDKEIAE LTLAVSAINA WNRFGVGXGX QP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.723 174.700 0.039 0.000 1.109 3 T CA 0.000 62.117 62.100 0.029 0.000 1.349 3 T CB 0.000 68.884 68.868 0.026 0.000 0.612 4 R N -0.182 120.349 120.500 0.053 0.000 2.280 4 R HA 0.506 4.846 4.340 -0.000 0.000 0.195 4 R C -0.006 176.329 176.300 0.059 0.000 0.935 4 R CA 0.066 56.195 56.100 0.048 0.000 1.033 4 R CB 0.190 30.515 30.300 0.042 0.000 0.964 4 R HN 0.509 nan 8.270 nan 0.000 0.489 5 L N 0.954 122.231 121.223 0.091 0.000 2.661 5 L HA 0.206 4.546 4.340 -0.000 0.000 0.263 5 L C -1.245 175.724 176.870 0.165 0.000 0.956 5 L CA -0.273 54.637 54.840 0.116 0.000 0.918 5 L CB 2.135 44.272 42.059 0.130 0.000 1.280 5 L HN -0.106 nan 8.230 nan 0.000 0.416 6 E N 5.503 125.757 120.200 0.091 0.000 1.802 6 E HA 0.006 4.356 4.350 -0.000 0.000 0.265 6 E C 0.295 176.911 176.600 0.027 0.000 1.168 6 E CA 0.037 56.449 56.400 0.021 0.000 1.033 6 E CB 0.262 29.933 29.700 -0.048 0.000 1.095 6 E HN 0.663 nan 8.360 nan 0.000 0.436 7 W N 1.793 123.094 121.300 0.002 0.000 2.425 7 W HA -0.060 4.600 4.660 -0.000 0.000 0.277 7 W C 1.097 177.607 176.519 -0.015 0.000 1.231 7 W CA 0.873 58.240 57.345 0.037 0.000 1.248 7 W CB -0.512 29.033 29.460 0.143 0.000 1.117 7 W HN 0.350 nan 8.180 nan 0.000 0.568 8 A N 1.798 124.141 122.820 -0.795 0.000 1.930 8 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 8 A C 2.144 179.486 177.584 -0.403 0.000 1.175 8 A CA 1.825 53.340 52.037 -0.870 0.000 0.627 8 A CB -0.556 17.613 19.000 -1.385 0.000 0.815 8 A HN 0.312 nan 8.150 nan 0.000 0.443 9 K N -0.154 120.072 120.400 -0.290 0.000 2.062 9 K HA 0.074 4.394 4.320 -0.000 0.000 0.205 9 K C 2.333 178.898 176.600 -0.058 0.000 1.051 9 K CA 1.010 57.206 56.287 -0.152 0.000 0.941 9 K CB -0.306 32.120 32.500 -0.123 0.000 0.719 9 K HN 0.392 nan 8.250 nan 0.000 0.440 10 A N 0.672 123.489 122.820 -0.005 0.000 1.858 10 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 10 A C 1.497 179.124 177.584 0.071 0.000 1.190 10 A CA 1.551 53.620 52.037 0.053 0.000 0.617 10 A CB -0.169 18.896 19.000 0.108 0.000 0.827 10 A HN 0.184 nan 8.150 nan 0.000 0.443 11 S N -0.766 114.999 115.700 0.109 0.000 2.252 11 S HA 0.490 4.960 4.470 -0.000 0.000 0.187 11 S C -2.096 172.563 174.600 0.097 0.000 1.587 11 S CA -1.435 56.840 58.200 0.125 0.000 1.215 11 S CB 0.759 64.079 63.200 0.201 0.000 1.085 11 S HN 0.060 nan 8.310 nan 0.000 0.466 12 P HA -0.155 nan 4.420 nan 0.000 0.216 12 P C 0.806 178.161 177.300 0.091 0.000 1.154 12 P CA 1.309 64.434 63.100 0.042 0.000 0.865 12 P CB 0.160 31.873 31.700 0.022 0.000 0.789 13 D N -1.007 119.444 120.400 0.084 0.000 2.117 13 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 13 D C 2.004 178.365 176.300 0.102 0.000 0.982 13 D CA 1.460 55.507 54.000 0.079 0.000 0.828 13 D CB -0.815 40.023 40.800 0.063 0.000 0.967 13 D HN 0.079 nan 8.370 nan 0.000 0.464 14 A N 0.701 123.619 122.820 0.162 0.000 1.873 14 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 14 A C 2.240 179.968 177.584 0.242 0.000 1.193 14 A CA 1.521 53.700 52.037 0.236 0.000 0.629 14 A CB -1.271 17.969 19.000 0.400 0.000 0.826 14 A HN 0.281 nan 8.150 nan 0.000 0.447 15 Y N 0.557 120.892 120.300 0.059 0.000 2.128 15 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 15 Y C 2.758 178.641 175.900 -0.027 0.000 1.154 15 Y CA 1.488 59.503 58.100 -0.142 0.000 1.149 15 Y CB -0.672 37.548 38.460 -0.399 0.000 0.976 15 Y HN 0.325 nan 8.280 nan 0.000 0.505 16 A N 0.719 123.538 122.820 -0.002 0.000 1.877 16 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 16 A C 1.818 179.359 177.584 -0.072 0.000 1.186 16 A CA 1.071 53.080 52.037 -0.048 0.000 0.620 16 A CB -1.586 17.429 19.000 0.025 0.000 0.822 16 A HN 0.525 nan 8.150 nan 0.000 0.443 20 G N 1.095 109.887 108.800 -0.013 0.000 2.475 20 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 20 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 20 G C 1.318 176.239 174.900 0.035 0.000 1.125 20 G CA 1.107 46.212 45.100 0.008 0.000 0.755 20 G HN 0.187 nan 8.290 nan 0.000 0.565 21 L N 0.080 121.329 121.223 0.044 0.000 2.046 21 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 21 L C 2.885 179.844 176.870 0.149 0.000 1.077 21 L CA 1.048 55.939 54.840 0.084 0.000 0.747 21 L CB -0.374 41.727 42.059 0.070 0.000 0.896 21 L HN 0.136 nan 8.230 nan 0.000 0.432 22 E N 0.612 120.938 120.200 0.210 0.000 2.150 22 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 22 E C 2.105 178.766 176.600 0.102 0.000 0.985 22 E CA 0.957 57.476 56.400 0.199 0.000 0.814 22 E CB -0.066 29.778 29.700 0.239 0.000 0.752 22 E HN 0.495 nan 8.360 nan 0.000 0.466 23 K N 0.822 121.269 120.400 0.078 0.000 2.057 23 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 23 K C 2.212 178.837 176.600 0.041 0.000 1.050 23 K CA 1.209 57.524 56.287 0.047 0.000 0.935 23 K CB -0.149 32.371 32.500 0.033 0.000 0.715 23 K HN 0.038 nan 8.250 nan 0.000 0.439 24 A N 1.778 124.626 122.820 0.047 0.000 1.902 24 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 24 A C 2.220 179.830 177.584 0.043 0.000 1.181 24 A CA 1.615 53.676 52.037 0.040 0.000 0.623 24 A CB -0.663 18.361 19.000 0.040 0.000 0.818 24 A HN 0.352 nan 8.150 nan 0.000 0.443 25 L N -2.511 118.746 121.223 0.058 0.000 2.217 25 L HA 0.276 4.616 4.340 -0.000 0.000 0.211 25 L C 2.326 179.208 176.870 0.020 0.000 1.107 25 L CA 1.628 56.496 54.840 0.046 0.000 0.783 25 L CB -0.866 41.235 42.059 0.071 0.000 0.919 25 L HN 0.160 nan 8.230 nan 0.000 0.442 26 A N 0.407 123.239 122.820 0.020 0.000 2.024 26 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 26 A C 2.287 179.876 177.584 0.010 0.000 1.164 26 A CA 1.759 53.800 52.037 0.008 0.000 0.643 26 A CB -0.509 18.498 19.000 0.012 0.000 0.806 26 A HN 0.550 nan 8.150 nan 0.000 0.451 27 K N -0.555 119.854 120.400 0.016 0.000 2.404 27 K HA 0.330 4.650 4.320 -0.000 0.000 0.194 27 K C 0.590 177.200 176.600 0.016 0.000 1.023 27 K CA 0.204 56.501 56.287 0.015 0.000 1.094 27 K CB 0.085 32.595 32.500 0.017 0.000 0.841 27 K HN 0.469 nan 8.250 nan 0.000 0.523 28 A N 0.084 122.914 122.820 0.017 0.000 2.351 28 A HA 0.349 4.669 4.320 -0.000 0.000 0.257 28 A C 1.263 178.859 177.584 0.019 0.000 1.087 28 A CA 0.074 52.123 52.037 0.019 0.000 0.798 28 A CB 0.552 19.564 19.000 0.020 0.000 1.033 28 A HN 0.322 nan 8.150 nan 0.000 0.488 29 G N 0.279 109.093 108.800 0.025 0.000 2.572 29 G HA2 0.207 4.167 3.960 -0.000 0.000 0.216 29 G HA3 0.207 4.167 3.960 -0.000 0.000 0.216 29 G C 0.583 175.507 174.900 0.039 0.000 1.133 29 G CA 0.168 45.285 45.100 0.029 0.000 0.791 29 G HN 0.602 nan 8.290 nan 0.000 0.538 30 L N 1.684 122.933 121.223 0.043 0.000 2.499 30 L HA 0.249 4.589 4.340 -0.000 0.000 0.273 30 L C -0.167 176.730 176.870 0.044 0.000 1.195 30 L CA -0.723 54.153 54.840 0.059 0.000 0.882 30 L CB 0.388 42.471 42.059 0.039 0.000 1.133 30 L HN 0.139 nan 8.230 nan 0.000 0.483 31 E N 3.511 123.747 120.200 0.060 0.000 2.694 31 E HA -0.118 4.232 4.350 -0.000 0.000 0.250 31 E C 0.934 177.546 176.600 0.020 0.000 0.963 31 E CA 0.319 56.744 56.400 0.041 0.000 0.949 31 E CB 0.217 29.951 29.700 0.056 0.000 0.911 31 E HN 0.410 nan 8.360 nan 0.000 0.500 32 R N 5.600 126.101 120.500 0.001 0.000 2.113 32 R HA -0.160 4.180 4.340 -0.000 0.000 0.244 32 R C -0.862 175.429 176.300 -0.016 0.000 1.142 32 R CA 1.906 57.993 56.100 -0.023 0.000 0.953 32 R CB -1.284 28.999 30.300 -0.028 0.000 0.860 32 R HN 0.501 nan 8.270 nan 0.000 0.438 33 P HA -0.152 nan 4.420 nan 0.000 0.217 33 P C 1.316 178.637 177.300 0.036 0.000 1.148 33 P CA 1.168 64.281 63.100 0.023 0.000 0.828 33 P CB -0.111 31.609 31.700 0.033 0.000 0.783 34 L N -1.360 119.887 121.223 0.041 0.000 2.072 34 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 34 L C 2.167 179.049 176.870 0.021 0.000 1.079 34 L CA 1.441 56.310 54.840 0.047 0.000 0.752 34 L CB -0.584 41.523 42.059 0.080 0.000 0.906 34 L HN -0.161 nan 8.230 nan 0.000 0.436 35 I N 0.190 120.759 120.570 -0.002 0.000 2.264 35 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 35 I C 2.476 178.555 176.117 -0.063 0.000 1.111 35 I CA 1.139 62.418 61.300 -0.036 0.000 1.382 35 I CB -0.377 37.555 38.000 -0.113 0.000 1.060 35 I HN 0.347 nan 8.210 nan 0.000 0.418 36 E N 0.653 120.815 120.200 -0.062 0.000 2.106 36 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 36 E C 2.366 178.999 176.600 0.056 0.000 0.984 36 E CA 1.080 57.467 56.400 -0.021 0.000 0.806 36 E CB -0.233 29.477 29.700 0.016 0.000 0.750 36 E HN 0.530 nan 8.360 nan 0.000 0.458 37 L N 0.506 121.756 121.223 0.045 0.000 2.046 37 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 37 L C 2.608 179.481 176.870 0.004 0.000 1.077 37 L CA 0.730 55.587 54.840 0.028 0.000 0.747 37 L CB -0.562 41.496 42.059 -0.002 0.000 0.896 37 L HN -0.025 nan 8.230 nan 0.000 0.432 38 V N -1.001 118.928 119.914 0.025 0.000 2.287 38 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 38 V C 2.306 178.450 176.094 0.082 0.000 1.053 38 V CA 1.913 64.237 62.300 0.039 0.000 1.027 38 V CB -0.617 31.262 31.823 0.093 0.000 0.646 38 V HN 0.279 nan 8.190 nan 0.000 0.447 39 Y N -0.694 119.534 120.300 -0.120 0.000 2.114 39 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 39 Y C 2.195 178.025 175.900 -0.117 0.000 1.143 39 Y CA 1.721 59.698 58.100 -0.204 0.000 1.135 39 Y CB -0.747 37.418 38.460 -0.491 0.000 0.980 39 Y HN 0.183 nan 8.280 nan 0.000 0.499 40 L N 0.241 121.536 121.223 0.120 0.000 2.017 40 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 40 L C 2.464 179.375 176.870 0.068 0.000 1.073 40 L CA 1.809 56.718 54.840 0.116 0.000 0.745 40 L CB -0.739 41.396 42.059 0.126 0.000 0.894 40 L HN 0.015 nan 8.230 nan 0.000 0.432 41 R N -0.637 119.885 120.500 0.037 0.000 2.083 41 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 41 R C 2.190 178.501 176.300 0.019 0.000 1.137 41 R CA 2.348 58.464 56.100 0.026 0.000 0.951 41 R CB -1.155 29.126 30.300 -0.033 0.000 0.851 41 R HN 0.457 nan 8.270 nan 0.000 0.434 42 T N -0.192 114.353 114.554 -0.015 0.000 2.684 42 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 42 T C 1.907 176.598 174.700 -0.015 0.000 1.036 42 T CA 1.828 63.905 62.100 -0.038 0.000 1.148 42 T CB -0.345 68.461 68.868 -0.103 0.000 0.863 42 T HN 0.263 nan 8.240 nan 0.000 0.436 43 S N 1.172 116.874 115.700 0.002 0.000 2.399 43 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 43 S C 2.191 176.823 174.600 0.053 0.000 1.022 43 S CA 0.952 59.178 58.200 0.043 0.000 0.983 43 S CB -0.269 62.981 63.200 0.084 0.000 0.803 43 S HN 0.552 nan 8.310 nan 0.000 0.480 44 Q N 0.520 120.352 119.800 0.053 0.000 2.016 44 Q HA 0.021 4.361 4.340 -0.000 0.000 0.200 44 Q C 2.139 178.165 176.000 0.043 0.000 0.978 44 Q CA 1.240 57.077 55.803 0.056 0.000 0.833 44 Q CB -0.298 28.480 28.738 0.068 0.000 0.895 44 Q HN 0.488 nan 8.270 nan 0.000 0.427 45 I N 1.211 121.802 120.570 0.035 0.000 2.208 45 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 45 I C 1.409 177.533 176.117 0.011 0.000 1.097 45 I CA 0.866 62.179 61.300 0.023 0.000 1.363 45 I CB -0.172 37.837 38.000 0.015 0.000 1.051 45 I HN 0.218 nan 8.210 nan 0.000 0.413 46 N N 0.703 119.409 118.700 0.010 0.000 2.336 46 N HA 0.059 4.799 4.740 -0.000 0.000 0.189 46 N C 1.075 176.597 175.510 0.020 0.000 1.113 46 N CA 0.905 53.958 53.050 0.005 0.000 0.858 46 N CB 0.518 39.004 38.487 -0.002 0.000 0.970 46 N HN 0.405 nan 8.380 nan 0.000 0.471 47 G N 1.125 109.945 108.800 0.032 0.000 2.295 47 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.287 47 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.287 47 G C 0.021 174.957 174.900 0.060 0.000 1.055 47 G CA 0.285 45.410 45.100 0.042 0.000 0.922 47 G HN 0.467 nan 8.290 nan 0.000 0.503 48 C N 1.006 120.354 119.300 0.080 0.000 2.176 48 C HA 0.748 5.208 4.460 -0.000 0.000 0.329 48 C C 1.930 177.003 174.990 0.138 0.000 1.113 48 C CA 0.293 59.384 59.018 0.122 0.000 1.562 48 C CB -0.458 27.372 27.740 0.150 0.000 2.040 48 C HN 1.092 nan 8.230 nan 0.000 0.460 49 A N 4.063 126.963 122.820 0.134 0.000 1.930 49 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 49 A C 1.776 179.442 177.584 0.138 0.000 1.175 49 A CA 1.443 53.549 52.037 0.116 0.000 0.627 49 A CB -0.784 18.276 19.000 0.099 0.000 0.815 49 A HN 0.999 nan 8.150 nan 0.000 0.443 50 Y N 0.124 120.468 120.300 0.074 0.000 2.097 50 Y HA -0.317 4.233 4.550 -0.000 0.000 0.282 50 Y C 2.581 178.523 175.900 0.071 0.000 1.152 50 Y CA 1.844 59.986 58.100 0.071 0.000 1.136 50 Y CB -0.784 37.736 38.460 0.100 0.000 0.975 50 Y HN 0.366 nan 8.280 nan 0.000 0.498 51 C N -1.208 118.200 119.300 0.179 0.000 2.440 51 C HA -0.103 4.357 4.460 -0.000 0.000 0.278 51 C C 2.822 177.897 174.990 0.141 0.000 1.295 51 C CA 0.886 60.006 59.018 0.170 0.000 1.738 51 C CB -1.159 26.752 27.740 0.284 0.000 1.987 51 C HN 0.503 nan 8.230 nan 0.000 0.492 52 V N 1.402 121.377 119.914 0.101 0.000 2.255 52 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 52 V C 1.298 177.403 176.094 0.019 0.000 1.051 52 V CA 1.921 64.269 62.300 0.080 0.000 1.018 52 V CB -0.852 31.012 31.823 0.069 0.000 0.641 52 V HN 0.652 nan 8.190 nan 0.000 0.445 56 A N 1.723 124.582 122.820 0.064 0.000 1.873 56 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 56 A C 2.082 179.666 177.584 -0.001 0.000 1.186 56 A CA 1.802 53.863 52.037 0.040 0.000 0.616 56 A CB -0.254 18.765 19.000 0.032 0.000 0.823 56 A HN 0.250 nan 8.150 nan 0.000 0.442 57 N N 0.793 119.466 118.700 -0.044 0.000 2.084 57 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 57 N C 1.142 176.616 175.510 -0.059 0.000 1.030 57 N CA 1.673 54.687 53.050 -0.060 0.000 0.849 57 N CB -0.530 37.901 38.487 -0.093 0.000 1.012 57 N HN 0.447 nan 8.380 nan 0.000 0.423 58 D N 0.773 121.124 120.400 -0.081 0.000 2.117 58 D HA -0.031 4.608 4.640 -0.000 0.000 0.198 58 D C 1.846 178.136 176.300 -0.017 0.000 0.982 58 D CA 1.068 55.032 54.000 -0.060 0.000 0.828 58 D CB -0.373 40.379 40.800 -0.080 0.000 0.967 58 D HN 0.230 nan 8.370 nan 0.000 0.464 59 A N 0.989 123.816 122.820 0.012 0.000 1.877 59 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 59 A C 2.192 179.782 177.584 0.010 0.000 1.186 59 A CA 1.707 53.759 52.037 0.025 0.000 0.620 59 A CB -0.520 18.511 19.000 0.052 0.000 0.822 59 A HN 0.142 nan 8.150 nan 0.000 0.443 60 R N 0.605 121.107 120.500 0.003 0.000 2.070 60 R HA -0.193 4.147 4.340 -0.000 0.000 0.233 60 R C 2.257 178.549 176.300 -0.013 0.000 1.137 60 R CA 2.013 58.110 56.100 -0.005 0.000 0.945 60 R CB -0.343 29.951 30.300 -0.009 0.000 0.845 60 R HN 0.656 nan 8.270 nan 0.000 0.430 61 K N -0.518 119.870 120.400 -0.020 0.000 2.280 61 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 61 K C 1.322 177.911 176.600 -0.018 0.000 1.047 61 K CA 1.478 57.752 56.287 -0.022 0.000 0.942 61 K CB -0.010 32.472 32.500 -0.030 0.000 0.739 61 K HN 0.181 nan 8.250 nan 0.000 0.457 62 A N 1.197 124.008 122.820 -0.015 0.000 2.337 62 A HA 0.440 4.760 4.320 -0.000 0.000 0.227 62 A C 0.706 178.285 177.584 -0.008 0.000 1.259 62 A CA 0.267 52.297 52.037 -0.012 0.000 0.870 62 A CB -0.317 18.677 19.000 -0.011 0.000 0.927 62 A HN 0.643 nan 8.150 nan 0.000 0.497 63 G N -1.206 107.588 108.800 -0.009 0.000 2.434 63 G HA2 0.429 4.389 3.960 -0.000 0.000 0.671 63 G HA3 0.429 4.389 3.960 -0.000 0.000 0.671 63 G C -0.320 174.575 174.900 -0.009 0.000 1.280 63 G CA 0.240 45.333 45.100 -0.011 0.000 0.975 63 G HN 1.640 nan 8.290 nan 0.000 0.510 64 E N -2.289 117.902 120.200 -0.015 0.000 7.682 64 E HA 0.226 4.575 4.350 -0.000 0.000 0.456 64 E C -0.679 175.909 176.600 -0.020 0.000 0.479 64 E CA 1.402 57.793 56.400 -0.014 0.000 0.871 64 E CB -0.918 28.788 29.700 0.009 0.000 0.970 64 E HN 1.572 nan 8.360 nan 0.000 0.262 65 T N 3.844 118.377 114.554 -0.035 0.000 2.993 65 T HA 0.306 4.656 4.350 -0.000 0.000 0.312 65 T C 0.260 174.920 174.700 -0.066 0.000 1.115 65 T CA -0.384 61.674 62.100 -0.069 0.000 1.027 65 T CB 1.228 70.031 68.868 -0.108 0.000 1.116 65 T HN 0.415 nan 8.240 nan 0.000 0.464 66 E N 1.829 121.989 120.200 -0.067 0.000 2.152 66 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 66 E C 1.846 178.399 176.600 -0.078 0.000 0.983 66 E CA 0.903 57.274 56.400 -0.049 0.000 0.818 66 E CB 0.064 29.742 29.700 -0.037 0.000 0.758 66 E HN 0.763 nan 8.360 nan 0.000 0.467 67 Q N 1.019 120.722 119.800 -0.162 0.000 2.112 67 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 67 Q C 2.093 177.904 176.000 -0.314 0.000 0.987 67 Q CA 1.643 57.264 55.803 -0.303 0.000 0.858 67 Q CB 0.067 28.502 28.738 -0.506 0.000 0.905 67 Q HN 0.129 nan 8.270 nan 0.000 0.420 68 R N -0.350 120.004 120.500 -0.244 0.000 2.075 68 R HA 0.036 4.376 4.340 -0.000 0.000 0.226 68 R C 2.469 178.864 176.300 0.158 0.000 1.114 68 R CA 0.942 56.989 56.100 -0.088 0.000 0.972 68 R CB -0.116 30.100 30.300 -0.140 0.000 0.869 68 R HN 0.290 nan 8.270 nan 0.000 0.437 69 L N 1.376 122.648 121.223 0.081 0.000 2.042 69 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 69 L C 2.741 179.689 176.870 0.130 0.000 1.076 69 L CA 1.629 56.536 54.840 0.112 0.000 0.749 69 L CB -0.556 41.540 42.059 0.062 0.000 0.893 69 L HN 0.354 nan 8.230 nan 0.000 0.432 70 Q N -0.377 119.483 119.800 0.101 0.000 2.311 70 Q HA -0.042 4.298 4.340 -0.000 0.000 0.203 70 Q C 1.959 178.062 176.000 0.172 0.000 0.954 70 Q CA 1.125 56.993 55.803 0.108 0.000 0.885 70 Q CB -0.096 28.682 28.738 0.067 0.000 0.963 70 Q HN 0.396 nan 8.270 nan 0.000 0.471 71 A N 0.908 123.880 122.820 0.252 0.000 2.178 71 A HA 0.087 4.407 4.320 -0.000 0.000 0.211 71 A C 1.932 179.788 177.584 0.455 0.000 1.157 71 A CA 0.083 52.348 52.037 0.379 0.000 0.780 71 A CB -0.242 19.107 19.000 0.582 0.000 0.828 71 A HN 0.354 nan 8.150 nan 0.000 0.476 72 L N 0.942 122.424 121.223 0.432 0.000 2.013 72 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 72 L C 2.624 179.680 176.870 0.309 0.000 1.073 72 L CA 2.661 57.710 54.840 0.349 0.000 0.753 72 L CB -0.856 41.340 42.059 0.229 0.000 0.890 72 L HN 0.657 nan 8.230 nan 0.000 0.432 73 C N -1.722 117.715 119.300 0.229 0.000 2.409 73 C HA 0.021 4.481 4.460 -0.000 0.000 0.288 73 C C 1.794 176.866 174.990 0.137 0.000 1.395 73 C CA 0.281 59.407 59.018 0.179 0.000 1.792 73 C CB -2.149 25.664 27.740 0.121 0.000 1.847 73 C HN 0.500 nan 8.230 nan 0.000 0.534 74 V N -2.149 117.851 119.914 0.144 0.000 2.991 74 V HA 0.293 4.413 4.120 -0.000 0.000 0.355 74 V C 1.586 177.674 176.094 -0.010 0.000 1.384 74 V CA -0.363 61.949 62.300 0.020 0.000 1.171 74 V CB -1.582 30.265 31.823 0.039 0.000 1.190 74 V HN 0.799 nan 8.190 nan 0.000 0.540 75 W N 0.984 122.303 121.300 0.032 0.000 2.331 75 W HA -0.231 4.429 4.660 -0.000 0.000 0.291 75 W C 1.348 177.888 176.519 0.035 0.000 1.214 75 W CA 1.456 58.812 57.345 0.018 0.000 1.228 75 W CB -0.841 28.378 29.460 -0.401 0.000 1.135 75 W HN 0.375 nan 8.180 nan 0.000 0.537 76 Q N 1.062 120.323 119.800 -0.898 0.000 2.135 76 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 76 Q C 1.620 177.440 176.000 -0.299 0.000 0.981 76 Q CA 2.180 57.441 55.803 -0.903 0.000 0.856 76 Q CB -0.360 27.782 28.738 -0.994 0.000 0.902 76 Q HN 0.308 nan 8.270 nan 0.000 0.425 77 E N 0.519 120.597 120.200 -0.202 0.000 2.423 77 E HA 0.083 4.433 4.350 -0.000 0.000 0.198 77 E C -0.155 176.398 176.600 -0.078 0.000 1.038 77 E CA 0.137 56.469 56.400 -0.113 0.000 1.011 77 E CB 0.152 29.789 29.700 -0.105 0.000 1.118 77 E HN 0.311 nan 8.360 nan 0.000 0.451 78 T N -1.883 112.644 114.554 -0.044 0.000 2.924 78 T HA 0.493 4.843 4.350 -0.000 0.000 0.291 78 T C -2.309 172.268 174.700 -0.204 0.000 1.045 78 T CA -1.855 60.124 62.100 -0.202 0.000 1.015 78 T CB 2.538 71.297 68.868 -0.181 0.000 1.103 78 T HN -0.260 nan 8.240 nan 0.000 0.496 79 P HA 0.211 nan 4.420 nan 0.000 0.261 79 P C 0.036 177.249 177.300 -0.146 0.000 1.352 79 P CA -0.153 62.813 63.100 -0.223 0.000 0.891 79 P CB -0.266 31.328 31.700 -0.177 0.000 1.383 80 Y N -0.693 119.573 120.300 -0.056 0.000 2.546 80 Y HA 0.225 4.775 4.550 -0.000 0.000 0.287 80 Y C 0.685 176.213 175.900 -0.620 0.000 1.158 80 Y CA -0.452 57.409 58.100 -0.398 0.000 1.307 80 Y CB -0.765 37.309 38.460 -0.643 0.000 1.036 80 Y HN -0.158 nan 8.280 nan 0.000 0.532 81 F N -0.562 119.499 119.950 0.185 0.000 2.532 81 F HA 0.429 4.956 4.527 -0.000 0.000 0.321 81 F C 0.636 176.482 175.800 0.078 0.000 1.089 81 F CA -1.845 56.230 58.000 0.124 0.000 0.926 81 F CB 1.057 40.129 39.000 0.120 0.000 1.168 81 F HN -0.288 nan 8.300 nan 0.000 0.459 82 T N -0.618 114.061 114.554 0.210 0.000 2.856 82 T HA 0.173 4.523 4.350 -0.000 0.000 0.306 82 T C -2.027 172.719 174.700 0.078 0.000 1.062 82 T CA -1.348 60.819 62.100 0.111 0.000 1.083 82 T CB 1.081 69.989 68.868 0.066 0.000 0.984 82 T HN 0.319 nan 8.240 nan 0.000 0.542 83 P HA -0.072 nan 4.420 nan 0.000 0.216 83 P C 1.683 178.795 177.300 -0.313 0.000 1.150 83 P CA 0.907 63.987 63.100 -0.033 0.000 0.837 83 P CB 0.025 31.788 31.700 0.105 0.000 0.786 84 R N 0.508 120.875 120.500 -0.221 0.000 2.073 84 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 84 R C 2.009 178.231 176.300 -0.130 0.000 1.134 84 R CA 1.650 57.550 56.100 -0.333 0.000 0.952 84 R CB -0.455 29.697 30.300 -0.247 0.000 0.850 84 R HN 0.149 nan 8.270 nan 0.000 0.433 85 E N -0.303 119.880 120.200 -0.029 0.000 2.150 85 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 85 E C 2.201 178.694 176.600 -0.179 0.000 0.985 85 E CA 1.004 57.399 56.400 -0.008 0.000 0.814 85 E CB 0.097 29.860 29.700 0.105 0.000 0.752 85 E HN 0.336 nan 8.360 nan 0.000 0.466 86 R N 0.187 120.600 120.500 -0.145 0.000 2.090 86 R HA -0.005 4.335 4.340 -0.000 0.000 0.228 86 R C 2.357 178.564 176.300 -0.154 0.000 1.110 86 R CA 0.913 56.898 56.100 -0.192 0.000 0.973 86 R CB -0.182 30.196 30.300 0.130 0.000 0.869 86 R HN 0.079 nan 8.270 nan 0.000 0.440 87 A N 1.371 124.109 122.820 -0.137 0.000 1.902 87 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 87 A C 2.342 179.965 177.584 0.065 0.000 1.181 87 A CA 1.766 53.787 52.037 -0.027 0.000 0.623 87 A CB -0.551 18.365 19.000 -0.140 0.000 0.818 87 A HN 0.389 nan 8.150 nan 0.000 0.443 88 A N -0.641 122.208 122.820 0.047 0.000 1.969 88 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 88 A C 2.126 179.664 177.584 -0.077 0.000 1.169 88 A CA 1.348 53.381 52.037 -0.007 0.000 0.635 88 A CB -0.446 18.553 19.000 -0.002 0.000 0.810 88 A HN 0.461 nan 8.150 nan 0.000 0.445 89 L N -1.097 119.921 121.223 -0.341 0.000 2.179 89 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 89 L C 3.015 179.761 176.870 -0.206 0.000 1.096 89 L CA 0.759 55.236 54.840 -0.606 0.000 0.779 89 L CB -0.391 40.670 42.059 -1.664 0.000 0.922 89 L HN 0.409 nan 8.230 nan 0.000 0.443 90 A N -0.397 122.431 122.820 0.012 0.000 1.902 90 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 90 A C 2.172 179.912 177.584 0.260 0.000 1.181 90 A CA 1.245 53.471 52.037 0.316 0.000 0.623 90 A CB -0.960 18.244 19.000 0.340 0.000 0.818 90 A HN 0.650 nan 8.150 nan 0.000 0.443 91 W N 0.966 122.267 121.300 0.002 0.000 2.355 91 W HA -0.184 4.476 4.660 -0.000 0.000 0.309 91 W C 1.984 178.482 176.519 -0.036 0.000 1.206 91 W CA 2.070 59.402 57.345 -0.022 0.000 1.284 91 W CB -0.426 28.998 29.460 -0.060 0.000 1.145 91 W HN 0.368 nan 8.180 nan 0.000 0.502 92 T N 0.907 115.500 114.554 0.065 0.000 2.720 92 T HA -0.224 4.125 4.350 -0.000 0.000 0.268 92 T C 1.512 176.178 174.700 -0.057 0.000 1.037 92 T CA 1.723 63.791 62.100 -0.053 0.000 1.144 92 T CB -0.393 68.444 68.868 -0.052 0.000 0.864 92 T HN 0.189 nan 8.240 nan 0.000 0.444 93 E N 0.952 121.170 120.200 0.030 0.000 2.051 93 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 93 E C 2.561 179.153 176.600 -0.014 0.000 0.991 93 E CA 0.894 57.332 56.400 0.065 0.000 0.799 93 E CB -0.154 29.664 29.700 0.197 0.000 0.748 93 E HN 0.484 nan 8.360 nan 0.000 0.449 94 Q N 0.232 120.005 119.800 -0.047 0.000 2.119 94 Q HA -0.024 4.316 4.340 -0.000 0.000 0.201 94 Q C 2.434 178.318 176.000 -0.194 0.000 0.972 94 Q CA 0.721 56.459 55.803 -0.108 0.000 0.847 94 Q CB -0.126 28.543 28.738 -0.115 0.000 0.903 94 Q HN 0.330 nan 8.270 nan 0.000 0.433 95 L N -0.096 120.952 121.223 -0.292 0.000 2.341 95 L HA 0.017 4.357 4.340 -0.000 0.000 0.214 95 L C 2.290 179.036 176.870 -0.207 0.000 1.115 95 L CA 0.512 55.153 54.840 -0.331 0.000 0.820 95 L CB -0.418 41.329 42.059 -0.520 0.000 0.944 95 L HN 0.074 nan 8.230 nan 0.000 0.452 96 A N 0.454 123.182 122.820 -0.153 0.000 1.972 96 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 96 A C 1.911 179.442 177.584 -0.089 0.000 1.169 96 A CA 1.211 53.185 52.037 -0.105 0.000 0.635 96 A CB -0.275 18.684 19.000 -0.068 0.000 0.810 96 A HN 0.376 nan 8.150 nan 0.000 0.446 97 R N -0.754 119.693 120.500 -0.088 0.000 2.694 97 R HA 0.287 4.627 4.340 -0.000 0.000 0.334 97 R C 0.870 177.119 176.300 -0.085 0.000 1.143 97 R CA -0.386 55.671 56.100 -0.072 0.000 1.073 97 R CB -0.064 30.204 30.300 -0.053 0.000 1.366 97 R HN 0.345 nan 8.270 nan 0.000 0.577 98 L N 1.251 122.411 121.223 -0.106 0.000 2.079 98 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 98 L C 2.211 179.032 176.870 -0.083 0.000 1.081 98 L CA 2.088 56.863 54.840 -0.108 0.000 0.752 98 L CB -0.347 41.636 42.059 -0.126 0.000 0.896 98 L HN 0.267 nan 8.230 nan 0.000 0.433 99 S N -1.934 113.722 115.700 -0.073 0.000 2.469 99 S HA -0.184 4.286 4.470 -0.000 0.000 0.238 99 S C 1.660 176.228 174.600 -0.052 0.000 0.998 99 S CA 0.847 59.011 58.200 -0.061 0.000 0.957 99 S CB -0.429 62.736 63.200 -0.057 0.000 0.764 99 S HN 0.558 nan 8.310 nan 0.000 0.514 100 Q N 1.008 120.776 119.800 -0.054 0.000 2.392 100 Q HA 0.451 4.790 4.340 -0.000 0.000 0.203 100 Q C 1.119 177.093 176.000 -0.044 0.000 0.917 100 Q CA 0.694 56.469 55.803 -0.045 0.000 0.939 100 Q CB 0.545 29.258 28.738 -0.043 0.000 1.063 100 Q HN 0.726 nan 8.270 nan 0.000 0.516 101 G N -0.187 108.583 108.800 -0.050 0.000 2.356 101 G HA2 0.366 4.326 3.960 -0.000 0.000 0.266 101 G HA3 0.366 4.326 3.960 -0.000 0.000 0.266 101 G C -1.706 173.161 174.900 -0.055 0.000 1.312 101 G CA -0.421 44.651 45.100 -0.046 0.000 0.922 101 G HN 0.213 nan 8.290 nan 0.000 0.480 102 A N -0.501 122.288 122.820 -0.052 0.000 2.312 102 A HA 0.787 5.107 4.320 -0.000 0.000 0.328 102 A C 0.382 177.925 177.584 -0.068 0.000 1.158 102 A CA -0.510 51.496 52.037 -0.053 0.000 0.821 102 A CB 0.866 19.845 19.000 -0.034 0.000 1.170 102 A HN 1.031 nan 8.150 nan 0.000 0.490 103 L N 2.243 123.425 121.223 -0.067 0.000 2.485 103 L HA 0.069 4.408 4.340 -0.000 0.000 0.275 103 L C -1.108 175.709 176.870 -0.088 0.000 1.207 103 L CA -0.977 53.820 54.840 -0.072 0.000 0.855 103 L CB 0.957 42.986 42.059 -0.050 0.000 1.114 103 L HN 0.633 nan 8.230 nan 0.000 0.485 104 P HA -0.111 nan 4.420 nan 0.000 0.215 104 P C 0.034 177.032 177.300 -0.504 0.000 1.157 104 P CA 1.751 64.604 63.100 -0.412 0.000 0.874 104 P CB 0.316 31.808 31.700 -0.347 0.000 0.790 105 H N -6.221 112.904 119.070 0.091 0.000 5.308 105 H HA 0.363 4.919 4.556 -0.000 0.000 0.085 105 H C 1.047 176.429 175.328 0.091 0.000 1.314 105 H CA -0.001 56.097 56.048 0.083 0.000 0.457 105 H CB 0.014 29.821 29.762 0.076 0.000 1.619 105 H HN 0.062 nan 8.280 nan 0.000 0.088 106 G N 0.299 109.257 108.800 0.265 0.000 2.796 106 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.198 106 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.198 106 G C 0.710 175.761 174.900 0.253 0.000 1.062 106 G CA 0.388 45.665 45.100 0.295 0.000 0.752 106 G HN 0.208 nan 8.290 nan 0.000 0.487 107 L N 0.916 122.307 121.223 0.280 0.000 2.044 107 L HA 0.358 4.698 4.340 -0.000 0.000 0.205 107 L C 2.597 179.594 176.870 0.211 0.000 1.075 107 L CA 2.531 57.548 54.840 0.294 0.000 0.747 107 L CB -0.552 41.739 42.059 0.386 0.000 0.903 107 L HN 0.407 nan 8.230 nan 0.000 0.435 108 L N -0.297 121.046 121.223 0.200 0.000 2.012 108 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 108 L C 2.144 178.991 176.870 -0.037 0.000 1.073 108 L CA 1.978 56.794 54.840 -0.040 0.000 0.748 108 L CB -1.182 40.916 42.059 0.065 0.000 0.891 108 L HN 0.362 nan 8.230 nan 0.000 0.431 109 D N -0.326 120.098 120.400 0.040 0.000 2.158 109 D HA -0.223 4.417 4.640 -0.000 0.000 0.197 109 D C 1.995 178.318 176.300 0.039 0.000 0.995 109 D CA 1.691 55.710 54.000 0.033 0.000 0.846 109 D CB -0.048 40.779 40.800 0.046 0.000 0.941 109 D HN 0.594 nan 8.370 nan 0.000 0.456 110 E N 0.058 120.307 120.200 0.081 0.000 2.106 110 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 110 E C 2.127 178.836 176.600 0.180 0.000 0.984 110 E CA 0.142 56.618 56.400 0.127 0.000 0.806 110 E CB -0.029 29.774 29.700 0.172 0.000 0.750 110 E HN 0.097 nan 8.360 nan 0.000 0.458 111 L N 1.206 122.483 121.223 0.090 0.000 2.046 111 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 111 L C 2.118 179.078 176.870 0.151 0.000 1.077 111 L CA 1.643 56.536 54.840 0.090 0.000 0.747 111 L CB -0.155 41.700 42.059 -0.340 0.000 0.896 111 L HN -0.116 nan 8.230 nan 0.000 0.432 112 R N -0.587 119.929 120.500 0.026 0.000 2.241 112 R HA -0.126 4.214 4.340 -0.000 0.000 0.224 112 R C 1.988 178.272 176.300 -0.026 0.000 1.101 112 R CA 0.996 57.102 56.100 0.011 0.000 0.995 112 R CB -0.138 30.152 30.300 -0.017 0.000 0.870 112 R HN 0.477 nan 8.270 nan 0.000 0.463 113 E N -1.010 119.150 120.200 -0.067 0.000 2.268 113 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 113 E C 1.066 177.378 176.600 -0.479 0.000 0.995 113 E CA 0.794 57.036 56.400 -0.264 0.000 0.836 113 E CB 0.196 29.703 29.700 -0.323 0.000 0.763 113 E HN 0.556 nan 8.360 nan 0.000 0.491 114 H N -2.213 116.775 119.070 -0.137 0.000 2.927 114 H HA 0.164 4.720 4.556 -0.000 0.000 0.255 114 H C -0.065 174.915 175.328 -0.581 0.000 0.974 114 H CA 0.221 56.035 56.048 -0.390 0.000 1.199 114 H CB 0.748 30.180 29.762 -0.551 0.000 1.447 114 H HN -0.025 nan 8.280 nan 0.000 0.467 115 F N 2.361 122.327 119.950 0.027 0.000 2.532 115 F HA 0.203 4.730 4.527 -0.000 0.000 0.321 115 F C 0.141 175.915 175.800 -0.044 0.000 1.089 115 F CA -1.431 56.557 58.000 -0.020 0.000 0.926 115 F CB 1.440 40.404 39.000 -0.061 0.000 1.168 115 F HN 0.005 nan 8.300 nan 0.000 0.459 116 D N -0.323 120.165 120.400 0.147 0.000 2.377 116 D HA 0.093 4.733 4.640 -0.000 0.000 0.245 116 D C 0.327 176.665 176.300 0.063 0.000 1.196 116 D CA -0.270 53.774 54.000 0.073 0.000 0.962 116 D CB 0.610 41.437 40.800 0.046 0.000 1.127 116 D HN 0.394 nan 8.370 nan 0.000 0.471 117 D N -1.041 119.374 120.400 0.026 0.000 2.219 117 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 117 D C 1.619 177.921 176.300 0.004 0.000 0.970 117 D CA 1.083 55.086 54.000 0.005 0.000 0.851 117 D CB -0.081 40.721 40.800 0.004 0.000 0.943 117 D HN 0.576 nan 8.370 nan 0.000 0.488 118 K N 0.843 121.254 120.400 0.017 0.000 2.062 118 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 118 K C 1.809 178.416 176.600 0.012 0.000 1.051 118 K CA 0.981 57.278 56.287 0.016 0.000 0.941 118 K CB 0.127 32.640 32.500 0.022 0.000 0.719 118 K HN -0.015 nan 8.250 nan 0.000 0.440 119 E N 0.438 120.659 120.200 0.034 0.000 2.085 119 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 119 E C 1.995 178.524 176.600 -0.118 0.000 0.994 119 E CA 1.573 57.990 56.400 0.028 0.000 0.801 119 E CB -0.249 29.571 29.700 0.200 0.000 0.743 119 E HN 0.503 nan 8.360 nan 0.000 0.453 120 I N -0.572 119.916 120.570 -0.136 0.000 2.546 120 I HA -0.096 4.074 4.170 -0.000 0.000 0.255 120 I C 2.050 178.096 176.117 -0.120 0.000 1.163 120 I CA 1.380 62.521 61.300 -0.265 0.000 1.457 120 I CB -0.038 37.774 38.000 -0.314 0.000 1.092 120 I HN -0.037 nan 8.210 nan 0.000 0.434 121 A N 0.831 123.624 122.820 -0.046 0.000 1.898 121 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 121 A C 2.215 179.807 177.584 0.013 0.000 1.181 121 A CA 1.908 53.948 52.037 0.006 0.000 0.620 121 A CB -0.828 18.180 19.000 0.013 0.000 0.819 121 A HN 0.624 nan 8.150 nan 0.000 0.442 122 E N -0.603 119.593 120.200 -0.006 0.000 2.077 122 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 122 E C 1.924 178.529 176.600 0.008 0.000 0.989 122 E CA 1.108 57.512 56.400 0.007 0.000 0.800 122 E CB -0.285 29.417 29.700 0.004 0.000 0.746 122 E HN 0.466 nan 8.360 nan 0.000 0.452 123 L N 1.097 122.288 121.223 -0.054 0.000 2.012 123 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 123 L C 2.107 179.030 176.870 0.088 0.000 1.073 123 L CA 2.038 56.845 54.840 -0.053 0.000 0.748 123 L CB -0.810 41.083 42.059 -0.277 0.000 0.891 123 L HN 0.041 nan 8.230 nan 0.000 0.431 124 T N -0.370 114.267 114.554 0.139 0.000 2.951 124 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 124 T C 1.774 176.533 174.700 0.098 0.000 1.073 124 T CA 1.188 63.415 62.100 0.210 0.000 1.134 124 T CB -0.277 68.760 68.868 0.281 0.000 0.884 124 T HN 0.297 nan 8.240 nan 0.000 0.479 125 L N 1.854 123.124 121.223 0.078 0.000 1.994 125 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 125 L C 2.634 179.564 176.870 0.100 0.000 1.071 125 L CA 1.990 56.873 54.840 0.071 0.000 0.745 125 L CB -1.157 40.942 42.059 0.065 0.000 0.892 125 L HN 0.205 nan 8.230 nan 0.000 0.431 126 A N -0.830 122.072 122.820 0.136 0.000 1.873 126 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 126 A C 2.293 179.950 177.584 0.122 0.000 1.193 126 A CA 2.512 54.701 52.037 0.252 0.000 0.629 126 A CB -1.375 17.775 19.000 0.250 0.000 0.826 126 A HN 0.337 nan 8.150 nan 0.000 0.447 127 V N -0.119 119.827 119.914 0.052 0.000 2.282 127 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 127 V C 2.829 178.870 176.094 -0.088 0.000 1.057 127 V CA 2.530 64.803 62.300 -0.045 0.000 1.032 127 V CB -0.851 30.936 31.823 -0.060 0.000 0.645 127 V HN 0.590 nan 8.190 nan 0.000 0.447 128 S N -0.300 115.372 115.700 -0.047 0.000 2.383 128 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 128 S C 2.161 176.722 174.600 -0.065 0.000 1.026 128 S CA 1.262 59.425 58.200 -0.061 0.000 0.981 128 S CB -0.394 62.785 63.200 -0.036 0.000 0.818 128 S HN 0.658 nan 8.310 nan 0.000 0.472 129 A N 1.339 124.143 122.820 -0.026 0.000 1.873 129 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 129 A C 2.093 179.670 177.584 -0.011 0.000 1.186 129 A CA 1.244 53.287 52.037 0.010 0.000 0.616 129 A CB -0.682 18.435 19.000 0.196 0.000 0.823 129 A HN 0.422 nan 8.150 nan 0.000 0.442 130 I N 0.737 121.129 120.570 -0.296 0.000 2.286 130 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 130 I C 1.881 177.908 176.117 -0.150 0.000 1.115 130 I CA 1.434 62.450 61.300 -0.474 0.000 1.392 130 I CB -0.549 36.764 38.000 -1.144 0.000 1.065 130 I HN 0.286 nan 8.210 nan 0.000 0.418 131 N N 0.698 119.314 118.700 -0.141 0.000 2.166 131 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 131 N C 1.845 177.318 175.510 -0.061 0.000 1.019 131 N CA 1.519 54.514 53.050 -0.092 0.000 0.856 131 N CB -0.168 38.255 38.487 -0.107 0.000 0.993 131 N HN 0.517 nan 8.380 nan 0.000 0.426 132 A N 0.388 123.169 122.820 -0.064 0.000 1.855 132 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 132 A C 2.075 179.690 177.584 0.051 0.000 1.191 132 A CA 0.988 52.979 52.037 -0.077 0.000 0.613 132 A CB -1.209 17.704 19.000 -0.144 0.000 0.829 132 A HN 0.395 nan 8.150 nan 0.000 0.442 133 W N 0.601 121.962 121.300 0.103 0.000 2.338 133 W HA -0.186 4.474 4.660 -0.000 0.000 0.304 133 W C 2.165 178.772 176.519 0.147 0.000 1.212 133 W CA 0.994 58.451 57.345 0.187 0.000 1.264 133 W CB -0.293 29.269 29.460 0.170 0.000 1.142 133 W HN 0.342 nan 8.180 nan 0.000 0.512 134 N N 0.289 119.149 118.700 0.267 0.000 2.149 134 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 134 N C 1.513 177.063 175.510 0.066 0.000 1.019 134 N CA 1.491 54.629 53.050 0.146 0.000 0.857 134 N CB -0.641 37.878 38.487 0.054 0.000 0.997 134 N HN 0.231 nan 8.380 nan 0.000 0.426 135 R N -0.506 119.979 120.500 -0.025 0.000 2.092 135 R HA 0.039 4.379 4.340 -0.000 0.000 0.231 135 R C 1.959 178.092 176.300 -0.278 0.000 1.119 135 R CA 0.861 56.852 56.100 -0.181 0.000 0.970 135 R CB -0.302 29.827 30.300 -0.284 0.000 0.864 135 R HN 0.162 nan 8.270 nan 0.000 0.440 136 F N -0.325 119.493 119.950 -0.219 0.000 2.102 136 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 136 F C 2.549 178.257 175.800 -0.155 0.000 1.105 136 F CA 1.671 59.441 58.000 -0.384 0.000 1.239 136 F CB -0.974 37.600 39.000 -0.710 0.000 0.991 136 F HN 0.127 nan 8.300 nan 0.000 0.474 137 G N -0.244 108.690 108.800 0.224 0.000 2.446 137 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 137 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 137 G C 1.770 176.737 174.900 0.112 0.000 1.168 137 G CA 1.361 46.579 45.100 0.198 0.000 0.771 137 G HN 0.256 nan 8.290 nan 0.000 0.551 138 V N 1.490 121.446 119.914 0.070 0.000 2.323 138 V HA 0.123 4.243 4.120 -0.000 0.000 0.244 138 V C 2.378 178.471 176.094 -0.003 0.000 1.041 138 V CA 0.925 63.245 62.300 0.033 0.000 1.025 138 V CB -1.170 30.662 31.823 0.015 0.000 0.656 138 V HN 0.460 nan 8.190 nan 0.000 0.451 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 63.217 63.100 0.195 0.000 0.800 144 P CB 0.000 31.733 31.700 0.055 0.000 0.726