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 2ox6_1_A DATA FIRST_RESID 5 DATA SEQUENCE IGLNAIEMSY LRQSLSLSAA QVGQLTNHSE AEVLAWENAE TQAPELAQKK DATA SEQUENCE LLDIDDIIEM QVLNTTDGIE ALFKKEPKRH LAFVVYPTQA IYTQYNPEFL DATA SEQUENCE SSLPLTELYN TAAWRIKKEC KLVLEVDVSL INLNVEAYKA YREQNGLSES DATA SEQUENCE RESRAKWAAT QL 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.103 176.117 -0.024 0.000 1.063 5 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 5 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 6 G N 5.697 114.478 108.800 -0.031 0.000 2.614 6 G HA2 0.445 4.406 3.960 0.000 0.000 0.239 6 G HA3 0.445 4.406 3.960 0.000 0.000 0.239 6 G C -0.288 174.586 174.900 -0.045 0.000 1.240 6 G CA -0.392 44.680 45.100 -0.047 0.000 0.842 6 G HN 0.486 nan 8.290 nan 0.000 0.584 7 L N 1.720 122.906 121.223 -0.063 0.000 2.305 7 L HA 0.228 4.568 4.340 0.000 0.000 0.281 7 L C 0.616 177.452 176.870 -0.056 0.000 1.085 7 L CA -1.023 53.787 54.840 -0.050 0.000 0.813 7 L CB 1.000 43.025 42.059 -0.057 0.000 1.157 7 L HN 0.773 nan 8.230 nan 0.000 0.436 8 N N 2.454 121.144 118.700 -0.016 0.000 2.418 8 N HA 0.283 5.024 4.740 0.000 0.000 0.283 8 N C 0.752 176.289 175.510 0.046 0.000 1.267 8 N CA -0.034 53.020 53.050 0.006 0.000 0.975 8 N CB 0.486 38.983 38.487 0.017 0.000 1.167 8 N HN 0.540 nan 8.380 nan 0.000 0.581 9 A N 0.124 122.990 122.820 0.077 0.000 1.865 9 A HA -0.115 4.205 4.320 0.000 0.000 0.217 9 A C 2.188 179.863 177.584 0.152 0.000 1.191 9 A CA 1.710 53.827 52.037 0.133 0.000 0.623 9 A CB -1.284 17.784 19.000 0.114 0.000 0.826 9 A HN 0.676 nan 8.150 nan 0.000 0.444 10 I N -0.510 120.143 120.570 0.137 0.000 2.226 10 I HA -0.257 3.914 4.170 0.000 0.000 0.245 10 I C 2.494 178.759 176.117 0.245 0.000 1.100 10 I CA 1.683 63.103 61.300 0.201 0.000 1.374 10 I CB -0.500 37.579 38.000 0.131 0.000 1.057 10 I HN 0.412 nan 8.210 nan 0.000 0.413 11 E N 0.387 120.676 120.200 0.149 0.000 2.051 11 E HA -0.205 4.145 4.350 0.000 0.000 0.192 11 E C 2.301 178.982 176.600 0.134 0.000 0.991 11 E CA 1.221 57.698 56.400 0.129 0.000 0.799 11 E CB -0.112 29.626 29.700 0.064 0.000 0.748 11 E HN 0.340 nan 8.360 nan 0.000 0.449 12 M N 0.443 120.114 119.600 0.119 0.000 2.159 12 M HA -0.130 4.351 4.480 0.000 0.000 0.263 12 M C 2.497 178.894 176.300 0.162 0.000 1.063 12 M CA 1.112 56.496 55.300 0.140 0.000 1.110 12 M CB -0.813 31.882 32.600 0.158 0.000 1.374 12 M HN 0.064 nan 8.290 nan 0.000 0.411 13 S N -0.598 115.184 115.700 0.137 0.000 2.368 13 S HA -0.133 4.337 4.470 0.000 0.000 0.224 13 S C 1.820 176.312 174.600 -0.180 0.000 1.029 13 S CA 1.124 59.310 58.200 -0.022 0.000 0.988 13 S CB -0.166 62.998 63.200 -0.061 0.000 0.838 13 S HN 0.448 nan 8.310 nan 0.000 0.462 14 Y N 0.692 121.024 120.300 0.052 0.000 2.420 14 Y HA 0.154 4.704 4.550 0.000 0.000 0.292 14 Y C 1.992 177.916 175.900 0.039 0.000 1.119 14 Y CA 0.511 58.633 58.100 0.036 0.000 1.229 14 Y CB -0.228 38.248 38.460 0.027 0.000 1.026 14 Y HN 0.276 nan 8.280 nan 0.000 0.554 15 L N 0.747 122.050 121.223 0.134 0.000 1.994 15 L HA -0.181 4.159 4.340 0.000 0.000 0.208 15 L C 2.547 179.453 176.870 0.060 0.000 1.071 15 L CA 1.775 56.670 54.840 0.091 0.000 0.745 15 L CB -0.733 41.374 42.059 0.080 0.000 0.892 15 L HN 0.111 nan 8.230 nan 0.000 0.431 16 R N -0.765 119.764 120.500 0.048 0.000 2.096 16 R HA -0.235 4.106 4.340 0.000 0.000 0.240 16 R C 2.262 178.552 176.300 -0.016 0.000 1.139 16 R CA 2.293 58.408 56.100 0.026 0.000 0.952 16 R CB -0.346 29.967 30.300 0.021 0.000 0.854 16 R HN 0.589 nan 8.270 nan 0.000 0.436 17 Q N -0.175 119.580 119.800 -0.075 0.000 2.224 17 Q HA -0.105 4.236 4.340 0.000 0.000 0.203 17 Q C 2.121 178.111 176.000 -0.016 0.000 0.970 17 Q CA 1.649 57.398 55.803 -0.090 0.000 0.865 17 Q CB 0.074 28.683 28.738 -0.215 0.000 0.922 17 Q HN 0.483 nan 8.270 nan 0.000 0.445 18 S N 0.214 115.931 115.700 0.029 0.000 2.474 18 S HA -0.034 4.436 4.470 0.000 0.000 0.235 18 S C 1.645 176.270 174.600 0.042 0.000 0.997 18 S CA 0.587 58.820 58.200 0.056 0.000 0.949 18 S CB -0.109 63.139 63.200 0.080 0.000 0.766 18 S HN 0.323 nan 8.310 nan 0.000 0.517 19 L N 0.998 122.240 121.223 0.032 0.000 2.607 19 L HA 0.285 4.626 4.340 0.000 0.000 0.228 19 L C 0.577 177.456 176.870 0.014 0.000 1.123 19 L CA 0.061 54.920 54.840 0.032 0.000 0.890 19 L CB -0.466 41.619 42.059 0.043 0.000 1.103 19 L HN 0.257 nan 8.230 nan 0.000 0.468 20 S N 0.202 115.899 115.700 -0.004 0.000 3.561 20 S HA -0.155 4.316 4.470 0.000 0.000 0.318 20 S C 0.195 174.784 174.600 -0.018 0.000 1.181 20 S CA 0.516 58.702 58.200 -0.022 0.000 0.916 20 S CB -2.037 61.146 63.200 -0.027 0.000 0.966 20 S HN 0.301 nan 8.310 nan 0.000 0.550 21 L N 1.659 122.875 121.223 -0.011 0.000 2.343 21 L HA 0.597 4.938 4.340 0.000 0.000 0.275 21 L C 0.974 177.832 176.870 -0.021 0.000 1.056 21 L CA -0.501 54.336 54.840 -0.004 0.000 0.804 21 L CB 1.458 43.529 42.059 0.019 0.000 1.203 21 L HN 0.380 nan 8.230 nan 0.000 0.440 22 S N 0.901 116.589 115.700 -0.021 0.000 2.652 22 S HA 0.415 4.885 4.470 0.000 0.000 0.270 22 S C 1.013 175.590 174.600 -0.038 0.000 1.243 22 S CA -0.137 58.042 58.200 -0.036 0.000 0.999 22 S CB 1.645 64.825 63.200 -0.032 0.000 0.973 22 S HN 0.703 nan 8.310 nan 0.000 0.544 23 A N 1.648 124.429 122.820 -0.065 0.000 1.908 23 A HA 0.091 4.412 4.320 0.000 0.000 0.218 23 A C 2.390 179.925 177.584 -0.082 0.000 1.181 23 A CA 1.960 53.939 52.037 -0.097 0.000 0.627 23 A CB -1.724 17.193 19.000 -0.139 0.000 0.818 23 A HN 1.382 nan 8.150 nan 0.000 0.445 24 A N -0.870 121.914 122.820 -0.060 0.000 1.933 24 A HA -0.212 4.109 4.320 0.000 0.000 0.218 24 A C 2.119 179.697 177.584 -0.010 0.000 1.175 24 A CA 1.686 53.700 52.037 -0.039 0.000 0.628 24 A CB -0.552 18.429 19.000 -0.031 0.000 0.814 24 A HN 0.664 nan 8.150 nan 0.000 0.444 25 Q N -0.549 119.250 119.800 -0.001 0.000 2.084 25 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 25 Q C 2.128 178.155 176.000 0.045 0.000 0.978 25 Q CA 1.654 57.470 55.803 0.022 0.000 0.844 25 Q CB -0.359 28.391 28.738 0.021 0.000 0.898 25 Q HN 0.490 nan 8.270 nan 0.000 0.426 26 V N 0.523 120.465 119.914 0.047 0.000 2.332 26 V HA -0.238 3.882 4.120 0.000 0.000 0.248 26 V C 2.214 178.386 176.094 0.131 0.000 1.055 26 V CA 1.966 64.327 62.300 0.103 0.000 1.038 26 V CB -1.236 30.660 31.823 0.122 0.000 0.651 26 V HN 0.554 nan 8.190 nan 0.000 0.450 27 G N -0.721 108.114 108.800 0.059 0.000 2.446 27 G HA2 -0.380 3.580 3.960 0.000 0.000 0.217 27 G HA3 -0.380 3.580 3.960 0.000 0.000 0.217 27 G C 1.514 176.468 174.900 0.090 0.000 1.168 27 G CA 1.186 46.332 45.100 0.077 0.000 0.771 27 G HN 0.506 nan 8.290 nan 0.000 0.551 28 Q N 0.359 120.193 119.800 0.057 0.000 2.084 28 Q HA 0.031 4.372 4.340 0.000 0.000 0.202 28 Q C 2.454 178.492 176.000 0.062 0.000 0.978 28 Q CA 1.253 57.084 55.803 0.047 0.000 0.844 28 Q CB -0.572 28.188 28.738 0.037 0.000 0.898 28 Q HN 0.500 nan 8.270 nan 0.000 0.426 29 L N -0.232 121.042 121.223 0.085 0.000 2.131 29 L HA -0.107 4.233 4.340 0.000 0.000 0.210 29 L C 1.982 178.917 176.870 0.109 0.000 1.092 29 L CA 1.705 56.601 54.840 0.094 0.000 0.759 29 L CB -0.402 41.719 42.059 0.104 0.000 0.903 29 L HN 0.449 nan 8.230 nan 0.000 0.435 30 T N -5.362 109.289 114.554 0.161 0.000 3.054 30 T HA 0.062 4.412 4.350 0.000 0.000 0.255 30 T C 0.804 175.554 174.700 0.084 0.000 1.035 30 T CA -0.096 62.137 62.100 0.222 0.000 0.941 30 T CB -0.179 68.958 68.868 0.449 0.000 1.026 30 T HN 0.403 nan 8.240 nan 0.000 0.533 31 N N 1.576 120.269 118.700 -0.011 0.000 2.771 31 N HA -0.173 4.567 4.740 0.000 0.000 0.249 31 N C -1.334 173.923 175.510 -0.421 0.000 1.069 31 N CA 0.280 53.228 53.050 -0.170 0.000 0.688 31 N CB -0.869 37.510 38.487 -0.181 0.000 0.928 31 N HN 0.648 nan 8.380 nan 0.000 0.551 32 H N -0.569 118.556 119.070 0.092 0.000 2.928 32 H HA 0.287 4.843 4.556 0.000 0.000 0.371 32 H C -0.058 175.270 175.328 -0.000 0.000 1.186 32 H CA 0.053 56.148 56.048 0.078 0.000 1.134 32 H CB 1.765 31.631 29.762 0.172 0.000 1.824 32 H HN 0.337 nan 8.280 nan 0.000 0.554 33 S N -0.114 115.645 115.700 0.097 0.000 2.593 33 S HA 0.000 4.471 4.470 0.000 0.000 0.269 33 S C 1.276 175.836 174.600 -0.067 0.000 1.334 33 S CA -0.375 57.829 58.200 0.007 0.000 1.015 33 S CB 1.585 64.784 63.200 -0.000 0.000 0.912 33 S HN 0.829 nan 8.310 nan 0.000 0.541 34 E N 1.391 121.545 120.200 -0.076 0.000 2.097 34 E HA -0.227 4.123 4.350 0.000 0.000 0.196 34 E C 2.161 178.660 176.600 -0.170 0.000 1.000 34 E CA 1.392 57.718 56.400 -0.123 0.000 0.804 34 E CB -0.597 29.053 29.700 -0.085 0.000 0.740 34 E HN 0.861 nan 8.360 nan 0.000 0.454 35 A N 0.932 123.680 122.820 -0.120 0.000 1.940 35 A HA -0.245 4.076 4.320 0.000 0.000 0.219 35 A C 1.907 179.388 177.584 -0.172 0.000 1.176 35 A CA 1.782 53.747 52.037 -0.120 0.000 0.631 35 A CB -0.509 18.451 19.000 -0.067 0.000 0.814 35 A HN 0.345 nan 8.150 nan 0.000 0.446 36 E N -0.472 119.620 120.200 -0.180 0.000 2.077 36 E HA -0.119 4.231 4.350 0.000 0.000 0.193 36 E C 2.011 178.221 176.600 -0.651 0.000 0.989 36 E CA 1.297 57.558 56.400 -0.231 0.000 0.800 36 E CB -0.260 29.398 29.700 -0.069 0.000 0.746 36 E HN 0.412 nan 8.360 nan 0.000 0.452 37 V N 1.493 120.848 119.914 -0.932 0.000 2.255 37 V HA -0.278 3.842 4.120 0.000 0.000 0.247 37 V C 2.339 177.848 176.094 -0.975 0.000 1.051 37 V CA 1.589 62.969 62.300 -1.533 0.000 1.018 37 V CB -0.529 30.773 31.823 -0.868 0.000 0.641 37 V HN 0.279 nan 8.190 nan 0.000 0.445 38 L N 0.097 121.024 121.223 -0.494 0.000 2.079 38 L HA -0.191 4.149 4.340 0.000 0.000 0.210 38 L C 2.735 179.477 176.870 -0.214 0.000 1.081 38 L CA 1.533 56.201 54.840 -0.286 0.000 0.752 38 L CB -0.839 41.113 42.059 -0.179 0.000 0.896 38 L HN 0.381 nan 8.230 nan 0.000 0.433 39 A N 0.582 123.278 122.820 -0.207 0.000 1.877 39 A HA -0.234 4.087 4.320 0.000 0.000 0.216 39 A C 1.957 179.559 177.584 0.030 0.000 1.186 39 A CA 1.801 53.795 52.037 -0.071 0.000 0.620 39 A CB -1.008 17.969 19.000 -0.038 0.000 0.822 39 A HN 0.703 nan 8.150 nan 0.000 0.443 40 W N 0.657 121.935 121.300 -0.036 0.000 2.467 40 W HA 0.051 4.712 4.660 0.001 0.000 0.275 40 W C 1.235 177.741 176.519 -0.023 0.000 1.239 40 W CA 0.953 58.275 57.345 -0.037 0.000 1.266 40 W CB -0.704 28.718 29.460 -0.063 0.000 1.112 40 W HN 0.400 nan 8.180 nan 0.000 0.576 41 E N 0.461 120.743 120.200 0.138 0.000 2.274 41 E HA -0.136 4.215 4.350 0.000 0.000 0.194 41 E C 0.918 177.564 176.600 0.076 0.000 0.996 41 E CA 1.056 57.529 56.400 0.121 0.000 0.840 41 E CB -0.421 29.273 29.700 -0.011 0.000 0.772 41 E HN 0.574 nan 8.360 nan 0.000 0.491 42 N N -0.156 118.572 118.700 0.047 0.000 2.268 42 N HA 0.164 4.904 4.740 0.000 0.000 0.204 42 N C 0.214 175.757 175.510 0.055 0.000 1.124 42 N CA 0.327 53.400 53.050 0.039 0.000 0.838 42 N CB 0.791 39.283 38.487 0.010 0.000 0.994 42 N HN 0.034 nan 8.380 nan 0.000 0.489 43 A N 0.614 123.485 122.820 0.085 0.000 2.861 43 A HA -0.289 4.031 4.320 0.000 0.000 0.261 43 A C 1.193 178.815 177.584 0.064 0.000 1.351 43 A CA 1.331 53.414 52.037 0.077 0.000 0.904 43 A CB -2.048 16.986 19.000 0.056 0.000 1.076 43 A HN 0.551 nan 8.150 nan 0.000 0.729 44 E N -0.475 119.764 120.200 0.065 0.000 2.371 44 E HA 0.094 4.444 4.350 0.000 0.000 0.194 44 E C 1.019 177.655 176.600 0.060 0.000 1.012 44 E CA 1.068 57.497 56.400 0.049 0.000 0.860 44 E CB 0.091 29.811 29.700 0.032 0.000 0.811 44 E HN 1.056 nan 8.360 nan 0.000 0.502 45 T N -2.991 111.618 114.554 0.093 0.000 2.816 45 T HA 0.277 4.628 4.350 0.000 0.000 0.299 45 T C -0.948 173.811 174.700 0.099 0.000 1.230 45 T CA -1.057 61.100 62.100 0.095 0.000 1.007 45 T CB 1.871 70.814 68.868 0.126 0.000 1.289 45 T HN -0.101 nan 8.240 nan 0.000 0.508 46 Q N 0.530 120.358 119.800 0.046 0.000 2.257 46 Q HA 0.625 4.966 4.340 0.000 0.000 0.255 46 Q C -0.187 175.748 176.000 -0.109 0.000 0.920 46 Q CA -0.924 54.867 55.803 -0.020 0.000 0.927 46 Q CB 1.237 29.951 28.738 -0.038 0.000 1.229 46 Q HN 1.017 nan 8.270 nan 0.000 0.433 47 A N 5.756 128.383 122.820 -0.321 0.000 2.520 47 A HA 0.321 4.641 4.320 0.000 0.000 0.245 47 A C -2.235 175.041 177.584 -0.513 0.000 1.072 47 A CA -1.015 50.538 52.037 -0.808 0.000 0.761 47 A CB -0.275 17.847 19.000 -1.463 0.000 1.004 47 A HN 0.599 nan 8.150 nan 0.000 0.499 48 P HA 0.026 nan 4.420 nan 0.000 0.267 48 P C 0.702 177.877 177.300 -0.208 0.000 1.200 48 P CA -0.006 62.964 63.100 -0.216 0.000 0.772 48 P CB 0.551 32.200 31.700 -0.086 0.000 0.855 49 E N 1.080 121.211 120.200 -0.115 0.000 2.110 49 E HA -0.185 4.165 4.350 0.000 0.000 0.193 49 E C 1.526 178.082 176.600 -0.074 0.000 0.988 49 E CA 1.005 57.347 56.400 -0.096 0.000 0.804 49 E CB -0.257 29.409 29.700 -0.057 0.000 0.745 49 E HN 0.210 nan 8.360 nan 0.000 0.458 50 L N 0.529 121.732 121.223 -0.033 0.000 2.083 50 L HA -0.143 4.198 4.340 0.000 0.000 0.209 50 L C 2.283 179.155 176.870 0.004 0.000 1.083 50 L CA 1.924 56.765 54.840 0.002 0.000 0.752 50 L CB -1.054 41.028 42.059 0.039 0.000 0.899 50 L HN 0.174 nan 8.230 nan 0.000 0.433 51 A N -1.350 121.454 122.820 -0.026 0.000 1.902 51 A HA -0.248 4.072 4.320 0.000 0.000 0.217 51 A C 2.196 179.707 177.584 -0.121 0.000 1.181 51 A CA 1.562 53.565 52.037 -0.058 0.000 0.623 51 A CB -0.435 18.388 19.000 -0.295 0.000 0.818 51 A HN 0.542 nan 8.150 nan 0.000 0.443 52 Q N -0.323 119.356 119.800 -0.201 0.000 2.050 52 Q HA -0.190 4.151 4.340 0.000 0.000 0.202 52 Q C 2.096 178.060 176.000 -0.061 0.000 0.980 52 Q CA 1.749 57.460 55.803 -0.152 0.000 0.840 52 Q CB -0.234 28.404 28.738 -0.166 0.000 0.898 52 Q HN 0.642 nan 8.270 nan 0.000 0.424 53 K N 0.710 121.084 120.400 -0.043 0.000 2.097 53 K HA -0.184 4.137 4.320 0.000 0.000 0.206 53 K C 2.066 178.672 176.600 0.010 0.000 1.049 53 K CA 1.179 57.459 56.287 -0.013 0.000 0.933 53 K CB -0.057 32.439 32.500 -0.008 0.000 0.717 53 K HN -0.064 nan 8.250 nan 0.000 0.442 54 K N 1.488 121.901 120.400 0.021 0.000 2.032 54 K HA -0.100 4.220 4.320 0.000 0.000 0.209 54 K C 1.858 178.490 176.600 0.053 0.000 1.048 54 K CA 1.247 57.562 56.287 0.046 0.000 0.927 54 K CB -0.180 32.362 32.500 0.070 0.000 0.712 54 K HN 0.036 nan 8.250 nan 0.000 0.441 55 L N 0.232 121.486 121.223 0.051 0.000 2.056 55 L HA -0.138 4.202 4.340 0.000 0.000 0.207 55 L C 2.367 179.264 176.870 0.045 0.000 1.078 55 L CA 1.002 55.877 54.840 0.059 0.000 0.749 55 L CB -0.463 41.637 42.059 0.069 0.000 0.901 55 L HN 0.206 nan 8.230 nan 0.000 0.433 56 L N -0.369 120.871 121.223 0.028 0.000 2.046 56 L HA -0.235 4.105 4.340 0.000 0.000 0.208 56 L C 2.286 179.174 176.870 0.031 0.000 1.077 56 L CA 1.131 55.986 54.840 0.024 0.000 0.747 56 L CB -0.589 41.475 42.059 0.009 0.000 0.896 56 L HN 0.266 nan 8.230 nan 0.000 0.432 57 D N 0.239 120.659 120.400 0.033 0.000 2.097 57 D HA -0.168 4.472 4.640 0.000 0.000 0.195 57 D C 2.279 178.610 176.300 0.052 0.000 0.989 57 D CA 1.299 55.322 54.000 0.039 0.000 0.827 57 D CB -0.128 40.695 40.800 0.038 0.000 0.966 57 D HN 0.292 nan 8.370 nan 0.000 0.456 58 I N 0.730 121.336 120.570 0.061 0.000 2.163 58 I HA -0.272 3.899 4.170 0.000 0.000 0.243 58 I C 2.108 178.266 176.117 0.069 0.000 1.085 58 I CA 1.189 62.534 61.300 0.075 0.000 1.347 58 I CB -0.148 37.901 38.000 0.080 0.000 1.044 58 I HN -0.085 nan 8.210 nan 0.000 0.408 59 D N 0.903 121.338 120.400 0.057 0.000 2.117 59 D HA -0.203 4.437 4.640 0.000 0.000 0.197 59 D C 1.745 178.072 176.300 0.044 0.000 0.987 59 D CA 1.319 55.349 54.000 0.050 0.000 0.829 59 D CB -0.061 40.766 40.800 0.044 0.000 0.961 59 D HN 0.189 nan 8.370 nan 0.000 0.460 60 D N -0.314 120.111 120.400 0.041 0.000 2.123 60 D HA -0.127 4.513 4.640 0.000 0.000 0.196 60 D C 2.221 178.550 176.300 0.047 0.000 0.992 60 D CA 0.590 54.612 54.000 0.037 0.000 0.833 60 D CB -0.254 40.565 40.800 0.032 0.000 0.954 60 D HN 0.353 nan 8.370 nan 0.000 0.455 61 I N 0.516 121.123 120.570 0.062 0.000 2.179 61 I HA -0.235 3.935 4.170 0.000 0.000 0.242 61 I C 2.381 178.554 176.117 0.093 0.000 1.088 61 I CA 0.756 62.105 61.300 0.082 0.000 1.357 61 I CB -0.105 37.957 38.000 0.103 0.000 1.051 61 I HN -0.026 nan 8.210 nan 0.000 0.409 62 I N 0.214 120.833 120.570 0.082 0.000 2.226 62 I HA -0.253 3.917 4.170 0.000 0.000 0.245 62 I C 2.559 178.698 176.117 0.036 0.000 1.100 62 I CA 1.192 62.530 61.300 0.064 0.000 1.374 62 I CB -0.411 37.618 38.000 0.048 0.000 1.057 62 I HN 0.230 nan 8.210 nan 0.000 0.413 63 E N 0.459 120.677 120.200 0.030 0.000 2.085 63 E HA -0.233 4.117 4.350 0.000 0.000 0.194 63 E C 2.243 178.854 176.600 0.017 0.000 0.994 63 E CA 1.439 57.848 56.400 0.014 0.000 0.801 63 E CB -0.248 29.460 29.700 0.014 0.000 0.743 63 E HN 0.528 nan 8.360 nan 0.000 0.453 64 M N 0.263 119.883 119.600 0.035 0.000 2.117 64 M HA -0.199 4.281 4.480 0.000 0.000 0.262 64 M C 2.494 178.826 176.300 0.054 0.000 1.065 64 M CA 1.406 56.730 55.300 0.040 0.000 1.114 64 M CB -0.249 32.379 32.600 0.047 0.000 1.361 64 M HN 0.062 nan 8.290 nan 0.000 0.408 65 Q N 0.195 120.042 119.800 0.078 0.000 2.124 65 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 65 Q C 1.867 177.894 176.000 0.045 0.000 0.977 65 Q CA 1.535 57.402 55.803 0.107 0.000 0.850 65 Q CB 0.088 28.923 28.738 0.161 0.000 0.901 65 Q HN 0.351 nan 8.270 nan 0.000 0.429 66 V N 1.059 120.970 119.914 -0.006 0.000 2.261 66 V HA -0.295 3.825 4.120 0.000 0.000 0.246 66 V C 2.375 178.445 176.094 -0.040 0.000 1.047 66 V CA 1.655 63.920 62.300 -0.060 0.000 1.015 66 V CB -0.566 31.208 31.823 -0.080 0.000 0.642 66 V HN 0.408 nan 8.190 nan 0.000 0.446 67 L N 0.159 121.370 121.223 -0.019 0.000 2.017 67 L HA -0.190 4.150 4.340 0.000 0.000 0.208 67 L C 2.519 179.392 176.870 0.005 0.000 1.073 67 L CA 1.674 56.506 54.840 -0.013 0.000 0.745 67 L CB -0.806 41.249 42.059 -0.006 0.000 0.894 67 L HN 0.396 nan 8.230 nan 0.000 0.432 68 N N -0.523 118.194 118.700 0.029 0.000 2.084 68 N HA -0.144 4.597 4.740 0.000 0.000 0.190 68 N C 1.835 177.382 175.510 0.061 0.000 1.030 68 N CA 1.871 54.951 53.050 0.049 0.000 0.849 68 N CB -0.662 37.867 38.487 0.070 0.000 1.012 68 N HN 0.258 nan 8.380 nan 0.000 0.423 69 T N 0.335 114.931 114.554 0.071 0.000 2.746 69 T HA -0.076 4.275 4.350 0.000 0.000 0.267 69 T C 1.894 176.621 174.700 0.046 0.000 1.039 69 T CA 1.616 63.772 62.100 0.093 0.000 1.142 69 T CB -0.543 68.393 68.868 0.114 0.000 0.866 69 T HN 0.304 nan 8.240 nan 0.000 0.444 70 T N 2.038 116.589 114.554 -0.004 0.000 2.746 70 T HA -0.119 4.232 4.350 0.000 0.000 0.267 70 T C 1.717 176.409 174.700 -0.013 0.000 1.039 70 T CA 1.230 63.310 62.100 -0.032 0.000 1.142 70 T CB -0.490 68.337 68.868 -0.068 0.000 0.866 70 T HN 0.308 nan 8.240 nan 0.000 0.444 71 D N 0.967 121.367 120.400 0.001 0.000 2.116 71 D HA -0.067 4.573 4.640 0.000 0.000 0.193 71 D C 2.371 178.690 176.300 0.032 0.000 0.998 71 D CA 1.407 55.413 54.000 0.012 0.000 0.836 71 D CB -0.830 39.980 40.800 0.017 0.000 0.951 71 D HN 0.476 nan 8.370 nan 0.000 0.449 72 G N 0.688 109.517 108.800 0.048 0.000 2.421 72 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 72 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 72 G C 1.842 176.786 174.900 0.073 0.000 1.171 72 G CA 0.471 45.610 45.100 0.066 0.000 0.775 72 G HN 0.277 nan 8.290 nan 0.000 0.543 73 I N 0.476 121.087 120.570 0.068 0.000 2.179 73 I HA -0.166 4.004 4.170 0.000 0.000 0.242 73 I C 2.669 178.840 176.117 0.090 0.000 1.088 73 I CA 1.586 62.932 61.300 0.076 0.000 1.357 73 I CB -0.221 37.806 38.000 0.046 0.000 1.051 73 I HN 0.323 nan 8.210 nan 0.000 0.409 74 E N 1.263 121.487 120.200 0.039 0.000 2.058 74 E HA -0.282 4.069 4.350 0.000 0.000 0.194 74 E C 2.269 178.937 176.600 0.114 0.000 0.997 74 E CA 1.537 57.961 56.400 0.041 0.000 0.801 74 E CB -0.085 29.608 29.700 -0.012 0.000 0.746 74 E HN 0.485 nan 8.360 nan 0.000 0.450 75 A N 1.036 123.906 122.820 0.083 0.000 1.933 75 A HA -0.163 4.157 4.320 0.000 0.000 0.218 75 A C 2.221 179.862 177.584 0.094 0.000 1.175 75 A CA 1.194 53.278 52.037 0.080 0.000 0.628 75 A CB -0.679 18.356 19.000 0.058 0.000 0.814 75 A HN 0.410 nan 8.150 nan 0.000 0.444 76 L N -2.180 119.106 121.223 0.105 0.000 2.056 76 L HA -0.098 4.243 4.340 0.000 0.000 0.207 76 L C 2.356 179.291 176.870 0.109 0.000 1.078 76 L CA 1.452 56.348 54.840 0.095 0.000 0.749 76 L CB -0.293 41.822 42.059 0.093 0.000 0.901 76 L HN 0.487 nan 8.230 nan 0.000 0.433 77 F N 0.770 120.725 119.950 0.007 0.000 2.192 77 F HA -0.296 4.231 4.527 0.000 0.000 0.301 77 F C 2.306 178.107 175.800 0.001 0.000 1.079 77 F CA 1.648 59.649 58.000 0.001 0.000 1.303 77 F CB -0.081 38.913 39.000 -0.009 0.000 1.024 77 F HN -0.056 nan 8.300 nan 0.000 0.494 78 K N -0.223 120.278 120.400 0.169 0.000 2.360 78 K HA -0.153 4.167 4.320 0.000 0.000 0.201 78 K C 1.734 178.328 176.600 -0.010 0.000 1.046 78 K CA 1.284 57.621 56.287 0.083 0.000 0.945 78 K CB -0.019 32.535 32.500 0.091 0.000 0.750 78 K HN 0.357 nan 8.250 nan 0.000 0.464 79 K N 0.112 120.493 120.400 -0.031 0.000 2.306 79 K HA 0.080 4.400 4.320 0.000 0.000 0.200 79 K C 0.058 176.600 176.600 -0.096 0.000 1.083 79 K CA 0.441 56.701 56.287 -0.046 0.000 0.959 79 K CB 0.699 33.191 32.500 -0.014 0.000 0.994 79 K HN -0.002 nan 8.250 nan 0.000 0.492 80 E N 2.272 122.393 120.200 -0.130 0.000 2.331 80 E HA 0.141 4.491 4.350 0.000 0.000 0.243 80 E C -2.540 173.843 176.600 -0.361 0.000 0.925 80 E CA -1.859 54.438 56.400 -0.172 0.000 0.760 80 E CB 1.702 31.353 29.700 -0.081 0.000 1.254 80 E HN -0.018 nan 8.360 nan 0.000 0.419 81 P HA 0.055 nan 4.420 nan 0.000 0.226 81 P C -0.745 176.214 177.300 -0.569 0.000 1.783 81 P CA -0.157 62.212 63.100 -1.219 0.000 0.980 81 P CB -0.170 30.972 31.700 -0.930 0.000 1.967 82 K N 1.306 121.567 120.400 -0.230 0.000 2.258 82 K HA 0.239 4.560 4.320 0.000 0.000 0.284 82 K C 1.155 177.882 176.600 0.211 0.000 1.051 82 K CA -0.416 55.891 56.287 0.035 0.000 0.923 82 K CB 1.425 33.954 32.500 0.048 0.000 1.046 82 K HN 0.148 nan 8.250 nan 0.000 0.474 83 R N 1.655 122.253 120.500 0.163 0.000 2.334 83 R HA 0.058 4.398 4.340 0.000 0.000 0.216 83 R C -0.358 175.731 176.300 -0.351 0.000 0.905 83 R CA 0.114 56.211 56.100 -0.005 0.000 1.064 83 R CB 0.184 30.438 30.300 -0.077 0.000 1.046 83 R HN 0.562 nan 8.270 nan 0.000 0.508 84 H N -0.066 119.041 119.070 0.060 0.000 2.658 84 H HA 0.434 4.990 4.556 0.001 0.000 0.337 84 H C -0.823 174.518 175.328 0.022 0.000 1.009 84 H CA -0.364 55.699 56.048 0.025 0.000 1.231 84 H CB 1.494 31.260 29.762 0.007 0.000 1.508 84 H HN -0.144 nan 8.280 nan 0.000 0.517 85 L N 1.446 122.729 121.223 0.101 0.000 2.376 85 L HA 0.833 5.173 4.340 0.000 0.000 0.258 85 L C -0.344 176.562 176.870 0.060 0.000 1.013 85 L CA -1.365 53.519 54.840 0.073 0.000 0.822 85 L CB 2.223 44.327 42.059 0.075 0.000 1.388 85 L HN 0.641 nan 8.230 nan 0.000 0.413 86 A N 1.120 123.964 122.820 0.040 0.000 2.325 86 A HA 0.755 5.075 4.320 0.000 0.000 0.333 86 A C -1.489 176.157 177.584 0.104 0.000 1.155 86 A CA -0.264 51.790 52.037 0.029 0.000 0.814 86 A CB 1.068 20.026 19.000 -0.070 0.000 1.206 86 A HN 0.532 nan 8.150 nan 0.000 0.482 87 F N 2.575 122.505 119.950 -0.033 0.000 2.507 87 F HA 0.515 5.043 4.527 0.000 0.000 0.328 87 F C -0.552 175.237 175.800 -0.019 0.000 1.136 87 F CA -0.594 57.399 58.000 -0.012 0.000 0.930 87 F CB 1.693 40.679 39.000 -0.023 0.000 1.166 87 F HN 0.373 nan 8.300 nan 0.000 0.436 88 V N 6.963 126.659 119.914 -0.364 0.000 2.530 88 V HA 0.416 4.537 4.120 0.000 0.000 0.282 88 V C -0.048 175.908 176.094 -0.231 0.000 1.048 88 V CA -0.159 61.973 62.300 -0.280 0.000 0.997 88 V CB 0.922 32.544 31.823 -0.334 0.000 0.987 88 V HN 0.658 nan 8.190 nan 0.000 0.477 89 V N 3.080 122.854 119.914 -0.234 0.000 3.158 89 V HA 0.711 4.831 4.120 0.000 0.000 0.315 89 V C -1.313 174.419 176.094 -0.603 0.000 1.148 89 V CA -1.051 61.164 62.300 -0.142 0.000 1.042 89 V CB 2.036 33.951 31.823 0.153 0.000 1.101 89 V HN 0.594 nan 8.190 nan 0.000 0.448 90 Y N 0.741 121.093 120.300 0.087 0.000 2.393 90 Y HA 0.608 5.159 4.550 0.000 0.000 0.341 90 Y C -1.703 174.212 175.900 0.024 0.000 0.988 90 Y CA -2.025 56.092 58.100 0.028 0.000 1.078 90 Y CB 2.239 40.754 38.460 0.092 0.000 1.203 90 Y HN 0.456 nan 8.280 nan 0.000 0.453 91 P HA -0.023 nan 4.420 nan 0.000 0.225 91 P C -0.072 177.272 177.300 0.073 0.000 1.156 91 P CA 0.975 64.109 63.100 0.056 0.000 0.787 91 P CB 0.582 32.297 31.700 0.025 0.000 0.802 92 T N -5.343 109.279 114.554 0.113 0.000 2.821 92 T HA 0.274 4.625 4.350 0.000 0.000 0.306 92 T C 0.700 175.485 174.700 0.142 0.000 1.313 92 T CA -0.604 61.554 62.100 0.098 0.000 1.012 92 T CB 1.992 70.910 68.868 0.083 0.000 1.298 92 T HN -0.263 nan 8.240 nan 0.000 0.502 93 Q N 1.348 121.217 119.800 0.115 0.000 2.077 93 Q HA -0.046 4.294 4.340 0.000 0.000 0.206 93 Q C 2.357 178.463 176.000 0.176 0.000 0.989 93 Q CA 2.891 58.788 55.803 0.156 0.000 0.853 93 Q CB -1.054 27.747 28.738 0.106 0.000 0.907 93 Q HN 0.923 nan 8.270 nan 0.000 0.418 94 A N 0.296 123.189 122.820 0.122 0.000 1.883 94 A HA -0.162 4.158 4.320 0.000 0.000 0.217 94 A C 2.045 179.704 177.584 0.125 0.000 1.186 94 A CA 1.660 53.758 52.037 0.101 0.000 0.624 94 A CB -0.713 18.334 19.000 0.079 0.000 0.822 94 A HN 0.483 nan 8.150 nan 0.000 0.444 95 I N -1.701 118.967 120.570 0.163 0.000 2.252 95 I HA -0.181 3.989 4.170 0.000 0.000 0.245 95 I C 2.383 178.622 176.117 0.202 0.000 1.102 95 I CA 1.344 62.781 61.300 0.227 0.000 1.385 95 I CB -1.423 36.682 38.000 0.175 0.000 1.064 95 I HN 0.553 nan 8.210 nan 0.000 0.414 96 Y N 2.329 122.642 120.300 0.021 0.000 2.081 96 Y HA -0.333 4.218 4.550 0.000 0.000 0.280 96 Y C 2.760 178.555 175.900 -0.176 0.000 1.163 96 Y CA 2.484 60.478 58.100 -0.177 0.000 1.135 96 Y CB -0.812 37.608 38.460 -0.068 0.000 0.970 96 Y HN 0.080 nan 8.280 nan 0.000 0.498 97 T N 0.294 114.755 114.554 -0.156 0.000 2.746 97 T HA -0.244 4.106 4.350 0.000 0.000 0.267 97 T C 1.832 176.414 174.700 -0.197 0.000 1.039 97 T CA 1.643 63.610 62.100 -0.221 0.000 1.142 97 T CB -0.303 68.539 68.868 -0.044 0.000 0.866 97 T HN 0.500 nan 8.240 nan 0.000 0.444 98 Q N -0.669 119.081 119.800 -0.084 0.000 2.124 98 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 98 Q C 1.355 177.207 176.000 -0.246 0.000 0.977 98 Q CA 1.491 57.224 55.803 -0.116 0.000 0.850 98 Q CB -0.053 28.671 28.738 -0.024 0.000 0.901 98 Q HN 0.618 nan 8.270 nan 0.000 0.429 99 Y N -0.595 119.544 120.300 -0.269 0.000 2.462 99 Y HA 0.199 4.749 4.550 0.000 0.000 0.261 99 Y C 0.247 175.912 175.900 -0.392 0.000 1.146 99 Y CA 0.151 58.079 58.100 -0.286 0.000 1.283 99 Y CB 0.857 39.149 38.460 -0.280 0.000 1.090 99 Y HN 0.088 nan 8.280 nan 0.000 0.526 100 N N 0.481 118.945 118.700 -0.393 0.000 2.642 100 N HA 0.132 4.872 4.740 0.000 0.000 0.308 100 N C -2.359 172.993 175.510 -0.264 0.000 1.914 100 N CA -0.744 52.071 53.050 -0.392 0.000 0.893 100 N CB 0.667 38.687 38.487 -0.778 0.000 1.322 100 N HN 0.124 nan 8.380 nan 0.000 0.490 101 P HA -0.197 nan 4.420 nan 0.000 0.217 101 P C 1.160 178.401 177.300 -0.097 0.000 1.148 101 P CA 1.485 64.504 63.100 -0.135 0.000 0.828 101 P CB 0.304 31.939 31.700 -0.109 0.000 0.783 102 E N -0.780 119.368 120.200 -0.086 0.000 2.502 102 E HA -0.066 4.284 4.350 0.000 0.000 0.194 102 E C 1.024 177.448 176.600 -0.293 0.000 1.062 102 E CA 0.417 56.720 56.400 -0.161 0.000 0.867 102 E CB -0.731 28.855 29.700 -0.190 0.000 0.888 102 E HN 0.270 nan 8.360 nan 0.000 0.510 103 F N 0.444 120.355 119.950 -0.064 0.000 2.720 103 F HA 0.285 4.812 4.527 0.001 0.000 0.301 103 F C 1.979 177.810 175.800 0.052 0.000 1.103 103 F CA -0.107 57.916 58.000 0.038 0.000 1.291 103 F CB 0.241 39.303 39.000 0.103 0.000 1.086 103 F HN -0.091 nan 8.300 nan 0.000 0.592 104 L N -1.230 120.050 121.223 0.096 0.000 2.156 104 L HA -0.130 4.210 4.340 0.000 0.000 0.208 104 L C 2.268 179.196 176.870 0.096 0.000 1.095 104 L CA 0.865 55.755 54.840 0.084 0.000 0.770 104 L CB -0.782 41.265 42.059 -0.020 0.000 0.914 104 L HN 0.035 nan 8.230 nan 0.000 0.439 105 S N -0.533 115.203 115.700 0.059 0.000 2.368 105 S HA -0.124 4.347 4.470 0.000 0.000 0.224 105 S C 2.196 176.841 174.600 0.076 0.000 1.029 105 S CA 1.560 59.789 58.200 0.049 0.000 0.988 105 S CB 0.019 63.229 63.200 0.017 0.000 0.838 105 S HN 0.341 nan 8.310 nan 0.000 0.462 106 S N 0.369 116.130 115.700 0.102 0.000 2.468 106 S HA 0.323 4.794 4.470 0.000 0.000 0.226 106 S C 0.518 175.224 174.600 0.176 0.000 1.051 106 S CA 0.292 58.566 58.200 0.123 0.000 0.943 106 S CB 0.116 63.386 63.200 0.116 0.000 0.810 106 S HN 0.282 nan 8.310 nan 0.000 0.509 107 L N 2.843 124.220 121.223 0.257 0.000 2.502 107 L HA 0.329 4.669 4.340 0.000 0.000 0.247 107 L C -2.097 174.983 176.870 0.351 0.000 1.180 107 L CA -1.491 53.534 54.840 0.307 0.000 0.956 107 L CB 1.310 43.624 42.059 0.425 0.000 1.282 107 L HN 0.027 nan 8.230 nan 0.000 0.470 108 P HA -0.061 nan 4.420 nan 0.000 0.225 108 P C 0.382 177.875 177.300 0.321 0.000 1.156 108 P CA 0.841 64.090 63.100 0.249 0.000 0.787 108 P CB 0.621 32.410 31.700 0.148 0.000 0.802 109 L N -0.571 120.785 121.223 0.222 0.000 2.309 109 L HA 0.281 4.621 4.340 0.000 0.000 0.282 109 L C 2.099 178.865 176.870 -0.173 0.000 1.036 109 L CA -0.385 54.510 54.840 0.090 0.000 0.806 109 L CB 1.330 43.419 42.059 0.052 0.000 1.220 109 L HN -0.224 nan 8.230 nan 0.000 0.429 110 T N 0.646 114.958 114.554 -0.403 0.000 2.803 110 T HA -0.177 4.173 4.350 0.000 0.000 0.269 110 T C 1.436 175.948 174.700 -0.314 0.000 1.052 110 T CA 1.934 63.551 62.100 -0.804 0.000 1.136 110 T CB 0.089 68.707 68.868 -0.417 0.000 0.864 110 T HN 0.649 nan 8.240 nan 0.000 0.467 111 E N 0.796 120.913 120.200 -0.139 0.000 2.130 111 E HA -0.095 4.255 4.350 0.000 0.000 0.196 111 E C 2.115 178.696 176.600 -0.032 0.000 0.998 111 E CA 1.156 57.521 56.400 -0.059 0.000 0.806 111 E CB -0.353 29.330 29.700 -0.029 0.000 0.738 111 E HN 0.506 nan 8.360 nan 0.000 0.459 112 L N -0.860 120.350 121.223 -0.021 0.000 2.056 112 L HA -0.152 4.188 4.340 0.000 0.000 0.207 112 L C 2.272 179.174 176.870 0.054 0.000 1.078 112 L CA 1.127 55.990 54.840 0.039 0.000 0.749 112 L CB -0.418 41.697 42.059 0.094 0.000 0.901 112 L HN 0.185 nan 8.230 nan 0.000 0.433 113 Y N 1.360 121.594 120.300 -0.110 0.000 2.181 113 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 113 Y C 2.560 178.456 175.900 -0.005 0.000 1.146 113 Y CA 1.583 59.644 58.100 -0.066 0.000 1.164 113 Y CB -0.138 38.223 38.460 -0.166 0.000 0.982 113 Y HN 0.220 nan 8.280 nan 0.000 0.515 114 N N -0.768 117.969 118.700 0.061 0.000 2.166 114 N HA -0.157 4.584 4.740 0.000 0.000 0.186 114 N C 1.761 177.279 175.510 0.014 0.000 1.019 114 N CA 1.906 54.984 53.050 0.048 0.000 0.856 114 N CB -0.766 37.744 38.487 0.038 0.000 0.993 114 N HN 0.351 nan 8.380 nan 0.000 0.426 115 T N 1.202 115.760 114.554 0.006 0.000 2.684 115 T HA -0.096 4.254 4.350 0.000 0.000 0.267 115 T C 1.998 176.699 174.700 0.000 0.000 1.036 115 T CA 1.537 63.658 62.100 0.035 0.000 1.148 115 T CB -0.441 68.445 68.868 0.030 0.000 0.863 115 T HN 0.348 nan 8.240 nan 0.000 0.436 116 A N 1.611 124.378 122.820 -0.090 0.000 1.892 116 A HA 0.020 4.340 4.320 0.000 0.000 0.218 116 A C 2.668 180.055 177.584 -0.328 0.000 1.188 116 A CA 2.156 54.083 52.037 -0.183 0.000 0.631 116 A CB -1.266 17.598 19.000 -0.228 0.000 0.822 116 A HN 0.530 nan 8.150 nan 0.000 0.447 117 A N -1.211 121.365 122.820 -0.406 0.000 1.883 117 A HA -0.228 4.092 4.320 0.000 0.000 0.217 117 A C 2.158 179.529 177.584 -0.353 0.000 1.186 117 A CA 1.543 53.217 52.037 -0.605 0.000 0.624 117 A CB -1.059 17.779 19.000 -0.271 0.000 0.822 117 A HN 0.893 nan 8.150 nan 0.000 0.444 118 W N 0.887 122.031 121.300 -0.259 0.000 2.338 118 W HA -0.196 4.464 4.660 0.001 0.000 0.304 118 W C 2.225 178.638 176.519 -0.177 0.000 1.212 118 W CA 1.856 59.095 57.345 -0.177 0.000 1.264 118 W CB -0.266 29.127 29.460 -0.112 0.000 1.142 118 W HN 0.341 nan 8.180 nan 0.000 0.512 119 R N 0.009 120.359 120.500 -0.251 0.000 2.096 119 R HA -0.166 4.175 4.340 0.000 0.000 0.235 119 R C 2.220 178.294 176.300 -0.376 0.000 1.127 119 R CA 1.829 57.746 56.100 -0.305 0.000 0.968 119 R CB -0.718 29.507 30.300 -0.125 0.000 0.861 119 R HN 0.284 nan 8.270 nan 0.000 0.440 120 I N 1.052 121.383 120.570 -0.398 0.000 2.226 120 I HA -0.305 3.865 4.170 0.000 0.000 0.245 120 I C 2.656 178.525 176.117 -0.413 0.000 1.100 120 I CA 1.314 62.374 61.300 -0.401 0.000 1.374 120 I CB -0.245 37.424 38.000 -0.551 0.000 1.057 120 I HN 0.139 nan 8.210 nan 0.000 0.413 121 K N 1.420 121.519 120.400 -0.501 0.000 2.032 121 K HA -0.282 4.039 4.320 0.000 0.000 0.209 121 K C 2.240 178.526 176.600 -0.523 0.000 1.048 121 K CA 1.832 57.832 56.287 -0.479 0.000 0.927 121 K CB -0.081 32.105 32.500 -0.522 0.000 0.712 121 K HN 0.105 nan 8.250 nan 0.000 0.441 122 K N 0.489 120.465 120.400 -0.707 0.000 2.057 122 K HA -0.220 4.100 4.320 0.000 0.000 0.207 122 K C 2.085 178.481 176.600 -0.339 0.000 1.049 122 K CA 1.877 57.821 56.287 -0.572 0.000 0.931 122 K CB -0.052 32.066 32.500 -0.636 0.000 0.714 122 K HN 0.128 nan 8.250 nan 0.000 0.440 123 E N 0.330 120.349 120.200 -0.303 0.000 2.047 123 E HA -0.167 4.183 4.350 0.000 0.000 0.191 123 E C 1.835 178.318 176.600 -0.195 0.000 0.987 123 E CA 1.773 58.046 56.400 -0.211 0.000 0.799 123 E CB -0.372 29.218 29.700 -0.184 0.000 0.752 123 E HN 0.379 nan 8.360 nan 0.000 0.449 124 C N 0.804 119.976 119.300 -0.213 0.000 2.413 124 C HA -0.089 4.371 4.460 0.000 0.000 0.277 124 C C 2.568 177.442 174.990 -0.193 0.000 1.265 124 C CA 1.187 60.090 59.018 -0.191 0.000 1.752 124 C CB -0.851 26.781 27.740 -0.180 0.000 1.998 124 C HN 0.527 nan 8.230 nan 0.000 0.489 125 K N 0.450 120.728 120.400 -0.203 0.000 1.985 125 K HA -0.196 4.124 4.320 0.000 0.000 0.210 125 K C 1.983 178.491 176.600 -0.153 0.000 1.047 125 K CA 1.554 57.734 56.287 -0.177 0.000 0.932 125 K CB -0.405 31.984 32.500 -0.184 0.000 0.716 125 K HN 0.328 nan 8.250 nan 0.000 0.439 126 L N 0.644 121.777 121.223 -0.151 0.000 1.994 126 L HA -0.120 4.220 4.340 0.000 0.000 0.208 126 L C 1.976 178.776 176.870 -0.117 0.000 1.071 126 L CA 1.561 56.329 54.840 -0.121 0.000 0.745 126 L CB -0.280 41.711 42.059 -0.113 0.000 0.892 126 L HN 0.073 nan 8.230 nan 0.000 0.431 127 V N -1.013 118.823 119.914 -0.130 0.000 2.725 127 V HA -0.057 4.064 4.120 0.000 0.000 0.247 127 V C 1.985 177.985 176.094 -0.156 0.000 1.058 127 V CA 1.289 63.514 62.300 -0.124 0.000 1.080 127 V CB -0.024 31.732 31.823 -0.112 0.000 0.713 127 V HN 0.392 nan 8.190 nan 0.000 0.465 128 L N -1.105 120.001 121.223 -0.196 0.000 2.731 128 L HA 0.319 4.660 4.340 0.000 0.000 0.240 128 L C 0.679 177.367 176.870 -0.303 0.000 1.120 128 L CA 0.155 54.825 54.840 -0.285 0.000 0.913 128 L CB -0.055 41.807 42.059 -0.328 0.000 1.213 128 L HN 0.266 nan 8.230 nan 0.000 0.515 129 E N 0.456 120.527 120.200 -0.215 0.000 2.440 129 E HA -0.181 4.169 4.350 0.000 0.000 0.246 129 E C -0.527 175.947 176.600 -0.209 0.000 1.165 129 E CA 0.006 56.297 56.400 -0.182 0.000 0.726 129 E CB -1.259 28.354 29.700 -0.145 0.000 1.271 129 E HN 0.162 nan 8.360 nan 0.000 0.397 130 V N 1.098 120.877 119.914 -0.224 0.000 2.435 130 V HA 0.207 4.328 4.120 0.000 0.000 0.290 130 V C 0.100 176.079 176.094 -0.192 0.000 1.030 130 V CA -0.596 61.578 62.300 -0.210 0.000 0.881 130 V CB 1.871 33.586 31.823 -0.180 0.000 0.983 130 V HN 0.166 nan 8.190 nan 0.000 0.445 131 D N 4.224 124.486 120.400 -0.229 0.000 2.347 131 D HA 0.323 4.963 4.640 0.000 0.000 0.235 131 D C -0.565 175.692 176.300 -0.071 0.000 1.149 131 D CA -0.011 53.900 54.000 -0.148 0.000 0.850 131 D CB 1.316 42.045 40.800 -0.119 0.000 1.061 131 D HN 0.231 nan 8.370 nan 0.000 0.487 132 V N 3.916 123.787 119.914 -0.072 0.000 2.350 132 V HA 0.315 4.436 4.120 0.000 0.000 0.276 132 V C 0.247 176.339 176.094 -0.004 0.000 1.028 132 V CA -0.704 61.578 62.300 -0.030 0.000 0.860 132 V CB 1.294 33.070 31.823 -0.078 0.000 0.990 132 V HN 0.571 nan 8.190 nan 0.000 0.453 133 S N 6.121 121.845 115.700 0.039 0.000 2.499 133 S HA 0.570 5.040 4.470 0.000 0.000 0.279 133 S C -0.178 174.465 174.600 0.071 0.000 1.219 133 S CA -0.557 57.670 58.200 0.045 0.000 1.062 133 S CB 0.881 64.096 63.200 0.025 0.000 0.978 133 S HN 0.524 nan 8.310 nan 0.000 0.489 134 L N 4.199 125.473 121.223 0.086 0.000 2.283 134 L HA 0.346 4.687 4.340 0.000 0.000 0.287 134 L C -0.586 176.325 176.870 0.070 0.000 1.073 134 L CA -0.330 54.583 54.840 0.122 0.000 0.822 134 L CB -0.016 42.127 42.059 0.139 0.000 1.186 134 L HN 0.428 nan 8.230 nan 0.000 0.436 135 I N 3.307 123.904 120.570 0.045 0.000 2.328 135 I HA 0.197 4.367 4.170 0.000 0.000 0.287 135 I C 0.268 176.378 176.117 -0.013 0.000 1.012 135 I CA -0.508 60.783 61.300 -0.015 0.000 1.195 135 I CB 1.004 38.940 38.000 -0.106 0.000 1.350 135 I HN 0.497 nan 8.210 nan 0.000 0.464 136 N N 4.989 123.694 118.700 0.009 0.000 2.468 136 N HA 0.028 4.768 4.740 0.000 0.000 0.265 136 N C -0.418 175.102 175.510 0.017 0.000 1.199 136 N CA -0.265 52.771 53.050 -0.023 0.000 0.928 136 N CB 0.621 39.113 38.487 0.008 0.000 1.059 136 N HN 0.416 nan 8.380 nan 0.000 0.467 137 L N 3.866 124.983 121.223 -0.176 0.000 2.562 137 L HA 0.092 4.433 4.340 0.000 0.000 0.271 137 L C 0.193 176.938 176.870 -0.208 0.000 1.167 137 L CA 0.309 54.996 54.840 -0.254 0.000 0.917 137 L CB -0.173 41.574 42.059 -0.519 0.000 1.187 137 L HN 0.456 nan 8.230 nan 0.000 0.482 138 N N 4.565 123.111 118.700 -0.256 0.000 2.558 138 N HA 0.067 4.807 4.740 0.000 0.000 0.233 138 N C 0.890 176.206 175.510 -0.323 0.000 1.038 138 N CA -0.175 52.771 53.050 -0.173 0.000 0.934 138 N CB 1.095 39.619 38.487 0.062 0.000 1.175 138 N HN 0.541 nan 8.380 nan 0.000 0.512 139 V N 3.108 122.908 119.914 -0.190 0.000 2.287 139 V HA -0.205 3.915 4.120 0.000 0.000 0.248 139 V C 2.161 178.208 176.094 -0.079 0.000 1.053 139 V CA 1.566 63.803 62.300 -0.105 0.000 1.027 139 V CB -0.237 31.577 31.823 -0.016 0.000 0.646 139 V HN 0.601 nan 8.190 nan 0.000 0.447 140 E N 0.188 120.352 120.200 -0.060 0.000 2.051 140 E HA -0.174 4.176 4.350 0.000 0.000 0.192 140 E C 2.401 178.971 176.600 -0.051 0.000 0.991 140 E CA 1.551 57.928 56.400 -0.038 0.000 0.799 140 E CB -0.591 29.106 29.700 -0.006 0.000 0.748 140 E HN 0.564 nan 8.360 nan 0.000 0.449 141 A N 0.852 123.642 122.820 -0.050 0.000 1.908 141 A HA -0.228 4.092 4.320 0.000 0.000 0.218 141 A C 2.175 179.671 177.584 -0.147 0.000 1.181 141 A CA 1.674 53.722 52.037 0.018 0.000 0.627 141 A CB -0.878 18.243 19.000 0.201 0.000 0.818 141 A HN 0.356 nan 8.150 nan 0.000 0.445 142 Y N 0.950 120.806 120.300 -0.741 0.000 2.145 142 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 142 Y C 2.065 177.817 175.900 -0.247 0.000 1.145 142 Y CA 2.102 59.665 58.100 -0.895 0.000 1.148 142 Y CB -0.240 37.612 38.460 -1.014 0.000 0.981 142 Y HN 0.158 nan 8.280 nan 0.000 0.507 143 K N 0.758 120.955 120.400 -0.338 0.000 2.032 143 K HA -0.134 4.187 4.320 0.000 0.000 0.209 143 K C 2.429 178.932 176.600 -0.162 0.000 1.048 143 K CA 1.476 57.583 56.287 -0.300 0.000 0.927 143 K CB -1.442 30.966 32.500 -0.153 0.000 0.712 143 K HN 0.431 nan 8.250 nan 0.000 0.441 144 A N 0.259 123.040 122.820 -0.064 0.000 1.933 144 A HA -0.202 4.118 4.320 0.000 0.000 0.218 144 A C 2.241 179.855 177.584 0.051 0.000 1.175 144 A CA 1.505 53.543 52.037 0.002 0.000 0.628 144 A CB -0.746 18.280 19.000 0.044 0.000 0.814 144 A HN 0.405 nan 8.150 nan 0.000 0.444 145 Y N 0.308 120.602 120.300 -0.011 0.000 2.200 145 Y HA -0.143 4.407 4.550 0.000 0.000 0.290 145 Y C 2.502 178.413 175.900 0.017 0.000 1.137 145 Y CA 1.840 59.991 58.100 0.084 0.000 1.163 145 Y CB -0.194 38.444 38.460 0.296 0.000 0.988 145 Y HN 0.217 nan 8.280 nan 0.000 0.518 146 R N -0.144 120.330 120.500 -0.043 0.000 2.081 146 R HA -0.192 4.149 4.340 0.000 0.000 0.235 146 R C 2.106 178.312 176.300 -0.155 0.000 1.131 146 R CA 1.618 57.631 56.100 -0.145 0.000 0.960 146 R CB -0.319 29.824 30.300 -0.261 0.000 0.856 146 R HN 0.284 nan 8.270 nan 0.000 0.436 147 E N 0.957 121.080 120.200 -0.129 0.000 2.150 147 E HA -0.202 4.149 4.350 0.000 0.000 0.193 147 E C 1.811 178.351 176.600 -0.100 0.000 0.985 147 E CA 1.351 57.693 56.400 -0.097 0.000 0.814 147 E CB 0.052 29.710 29.700 -0.071 0.000 0.752 147 E HN 0.230 nan 8.360 nan 0.000 0.466 148 Q N -0.593 119.131 119.800 -0.128 0.000 2.311 148 Q HA 0.062 4.402 4.340 0.000 0.000 0.203 148 Q C 0.742 176.637 176.000 -0.174 0.000 0.954 148 Q CA 0.972 56.697 55.803 -0.130 0.000 0.885 148 Q CB 0.282 28.949 28.738 -0.117 0.000 0.963 148 Q HN 0.212 nan 8.270 nan 0.000 0.471 149 N N -1.245 117.304 118.700 -0.251 0.000 2.177 149 N HA 0.111 4.852 4.740 0.000 0.000 0.218 149 N C -0.011 175.423 175.510 -0.127 0.000 1.182 149 N CA 0.720 53.632 53.050 -0.230 0.000 0.882 149 N CB 1.551 39.791 38.487 -0.411 0.000 1.052 149 N HN 0.274 nan 8.380 nan 0.000 0.519 150 G N 1.700 110.438 108.800 -0.103 0.000 2.283 150 G HA2 -0.270 3.691 3.960 0.000 0.000 0.280 150 G HA3 -0.270 3.691 3.960 0.000 0.000 0.280 150 G C -0.090 174.785 174.900 -0.041 0.000 1.029 150 G CA 0.284 45.347 45.100 -0.062 0.000 0.840 150 G HN 0.256 nan 8.290 nan 0.000 0.505 151 L N 0.690 121.885 121.223 -0.046 0.000 2.343 151 L HA 0.637 4.977 4.340 0.000 0.000 0.275 151 L C 1.150 178.016 176.870 -0.007 0.000 1.056 151 L CA -0.393 54.448 54.840 0.001 0.000 0.804 151 L CB 1.678 43.770 42.059 0.055 0.000 1.203 151 L HN 0.383 nan 8.230 nan 0.000 0.440 152 S N 0.143 115.856 115.700 0.022 0.000 2.672 152 S HA 0.297 4.767 4.470 0.000 0.000 0.276 152 S C -0.333 174.306 174.600 0.066 0.000 1.207 152 S CA -0.818 57.393 58.200 0.019 0.000 1.002 152 S CB 1.701 64.914 63.200 0.021 0.000 0.998 152 S HN 0.580 nan 8.310 nan 0.000 0.542 153 E N 1.241 121.481 120.200 0.066 0.000 2.217 153 E HA 0.441 4.791 4.350 0.000 0.000 0.279 153 E C -0.540 176.168 176.600 0.179 0.000 1.068 153 E CA -0.219 56.286 56.400 0.174 0.000 0.882 153 E CB -0.084 29.710 29.700 0.157 0.000 1.039 153 E HN 0.757 nan 8.360 nan 0.000 0.418 154 S N 3.479 119.327 115.700 0.247 0.000 2.596 154 S HA 0.474 4.945 4.470 0.000 0.000 0.270 154 S C 0.615 175.331 174.600 0.194 0.000 1.155 154 S CA -1.060 57.246 58.200 0.177 0.000 0.827 154 S CB 1.353 64.633 63.200 0.134 0.000 1.130 154 S HN 0.489 nan 8.310 nan 0.000 0.467 155 R N 0.635 121.222 120.500 0.145 0.000 2.105 155 R HA -0.108 4.232 4.340 0.000 0.000 0.239 155 R C 2.079 178.448 176.300 0.116 0.000 1.135 155 R CA 1.825 58.001 56.100 0.127 0.000 0.967 155 R CB -0.333 30.039 30.300 0.119 0.000 0.861 155 R HN 0.877 nan 8.270 nan 0.000 0.442 156 E N 0.101 120.376 120.200 0.125 0.000 2.106 156 E HA -0.121 4.229 4.350 0.000 0.000 0.192 156 E C 1.631 178.332 176.600 0.168 0.000 0.984 156 E CA 1.174 57.648 56.400 0.123 0.000 0.806 156 E CB 0.192 29.957 29.700 0.110 0.000 0.750 156 E HN 0.174 nan 8.360 nan 0.000 0.458 157 S N 0.445 116.282 115.700 0.228 0.000 2.371 157 S HA -0.082 4.389 4.470 0.000 0.000 0.224 157 S C 1.821 176.671 174.600 0.416 0.000 1.029 157 S CA 0.799 59.212 58.200 0.355 0.000 0.978 157 S CB -0.150 63.291 63.200 0.400 0.000 0.833 157 S HN 0.261 nan 8.310 nan 0.000 0.466 158 R N 1.532 122.161 120.500 0.215 0.000 2.091 158 R HA -0.073 4.267 4.340 0.000 0.000 0.238 158 R C 2.594 178.932 176.300 0.063 0.000 1.136 158 R CA 1.405 57.444 56.100 -0.100 0.000 0.959 158 R CB -0.597 29.571 30.300 -0.219 0.000 0.856 158 R HN 0.411 nan 8.270 nan 0.000 0.437 159 A N 1.569 124.426 122.820 0.062 0.000 1.877 159 A HA -0.203 4.117 4.320 0.000 0.000 0.216 159 A C 1.948 179.552 177.584 0.035 0.000 1.186 159 A CA 1.471 53.525 52.037 0.028 0.000 0.620 159 A CB -0.318 18.703 19.000 0.036 0.000 0.822 159 A HN 0.214 nan 8.150 nan 0.000 0.443 160 K N -1.849 118.620 120.400 0.115 0.000 2.032 160 K HA -0.223 4.097 4.320 0.000 0.000 0.209 160 K C 1.846 178.433 176.600 -0.021 0.000 1.048 160 K CA 1.693 58.058 56.287 0.130 0.000 0.927 160 K CB -0.316 32.354 32.500 0.283 0.000 0.712 160 K HN 0.737 nan 8.250 nan 0.000 0.441 161 W N 1.593 122.749 121.300 -0.239 0.000 2.355 161 W HA -0.220 4.440 4.660 0.000 0.000 0.309 161 W C 2.148 178.448 176.519 -0.365 0.000 1.206 161 W CA 2.128 59.094 57.345 -0.632 0.000 1.284 161 W CB -0.461 28.816 29.460 -0.306 0.000 1.145 161 W HN 0.079 nan 8.180 nan 0.000 0.502 162 A N 0.848 123.428 122.820 -0.401 0.000 1.940 162 A HA -0.106 4.214 4.320 0.000 0.000 0.219 162 A C 2.105 179.390 177.584 -0.499 0.000 1.176 162 A CA 2.615 54.291 52.037 -0.602 0.000 0.631 162 A CB -1.557 17.311 19.000 -0.221 0.000 0.814 162 A HN 0.509 nan 8.150 nan 0.000 0.446 163 A N -0.357 122.275 122.820 -0.315 0.000 2.019 163 A HA -0.065 4.255 4.320 0.000 0.000 0.219 163 A C 2.288 179.723 177.584 -0.247 0.000 1.164 163 A CA 2.209 54.124 52.037 -0.204 0.000 0.644 163 A CB -1.211 17.731 19.000 -0.097 0.000 0.805 163 A HN 0.832 nan 8.150 nan 0.000 0.449 164 T N -3.364 110.961 114.554 -0.382 0.000 3.118 164 T HA -0.007 4.343 4.350 0.000 0.000 0.260 164 T C 1.215 175.699 174.700 -0.360 0.000 1.139 164 T CA 0.917 62.821 62.100 -0.327 0.000 1.085 164 T CB -0.080 68.582 68.868 -0.343 0.000 0.934 164 T HN 0.388 nan 8.240 nan 0.000 0.518 165 Q N 0.535 120.044 119.800 -0.485 0.000 2.280 165 Q HA 0.421 4.762 4.340 0.000 0.000 0.201 165 Q C 0.559 176.414 176.000 -0.242 0.000 0.890 165 Q CA -0.043 55.510 55.803 -0.416 0.000 0.947 165 Q CB 0.189 28.544 28.738 -0.638 0.000 1.081 165 Q HN 0.572 nan 8.270 nan 0.000 0.502 166 L N 0.000 121.108 121.223 -0.191 0.000 2.949 166 L HA 0.000 4.340 4.340 0.000 0.000 0.249 166 L CA 0.000 54.767 54.840 -0.121 0.000 0.813 166 L CB 0.000 42.005 42.059 -0.089 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502