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 3sgb_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAV AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.108 176.117 -0.014 0.000 1.063 16 I CA 0.000 61.302 61.300 0.003 0.000 1.566 16 I CB 0.000 38.022 38.000 0.036 0.000 1.214 17 S N 4.495 120.165 115.700 -0.050 0.000 2.732 17 S HA 0.824 5.295 4.470 0.001 0.000 0.293 17 S C -0.010 174.517 174.600 -0.121 0.000 1.159 17 S CA -0.257 57.902 58.200 -0.068 0.000 0.847 17 S CB 1.377 64.538 63.200 -0.065 0.000 1.169 17 S HN 1.052 nan 8.310 nan 0.000 0.501 18 G N -0.378 108.330 108.800 -0.153 0.000 2.353 18 G HA2 0.501 4.462 3.960 0.001 0.000 0.239 18 G HA3 0.501 4.462 3.960 0.001 0.000 0.239 18 G C 0.760 175.542 174.900 -0.197 0.000 1.295 18 G CA 0.391 45.343 45.100 -0.247 0.000 0.884 18 G HN 1.929 nan 8.290 nan 0.000 0.537 30 A N 0.829 123.601 122.820 -0.081 0.000 2.445 30 A HA 0.617 4.938 4.320 0.001 0.000 0.242 30 A C 0.348 177.838 177.584 -0.157 0.000 1.075 30 A CA -0.044 51.894 52.037 -0.165 0.000 0.777 30 A CB -0.054 18.850 19.000 -0.161 0.000 1.013 30 A HN 0.504 nan 8.150 nan 0.000 0.493 31 I N -1.452 118.971 120.570 -0.246 0.000 2.686 31 I HA 0.691 4.862 4.170 0.001 0.000 0.295 31 I C -1.717 174.434 176.117 0.057 0.000 1.114 31 I CA -0.870 60.439 61.300 0.015 0.000 1.038 31 I CB 1.958 39.934 38.000 -0.041 0.000 1.238 31 I HN 0.551 nan 8.210 nan 0.000 0.420 32 Y N 3.411 124.016 120.300 0.509 0.000 2.364 32 Y HA 0.604 5.156 4.550 0.003 0.000 0.340 32 Y C 0.726 176.790 175.900 0.275 0.000 0.975 32 Y CA -0.424 57.905 58.100 0.381 0.000 1.089 32 Y CB 2.265 40.879 38.460 0.257 0.000 1.192 32 Y HN 0.823 nan 8.280 nan 0.000 0.454 33 S N 0.458 116.165 115.700 0.013 0.000 2.667 33 S HA 0.604 5.074 4.470 0.001 0.000 0.292 33 S C 0.066 174.656 174.600 -0.017 0.000 1.108 33 S CA -0.778 57.123 58.200 -0.499 0.000 0.992 33 S CB 1.174 63.689 63.200 -1.142 0.000 1.269 33 S HN 0.486 nan 8.310 nan 0.000 0.528 40 G N 0.804 109.622 108.800 0.029 0.000 2.494 40 G HA2 0.601 4.561 3.960 0.001 0.000 0.308 40 G HA3 0.601 4.561 3.960 0.001 0.000 0.308 40 G C -2.120 172.839 174.900 0.097 0.000 1.263 40 G CA -0.693 44.448 45.100 0.069 0.000 0.840 40 G HN 0.456 nan 8.290 nan 0.000 0.479 41 R N -0.951 119.574 120.500 0.043 0.000 2.562 41 R HA 0.715 5.056 4.340 0.001 0.000 0.298 41 R C -0.819 175.464 176.300 -0.029 0.000 0.961 41 R CA -0.384 55.662 56.100 -0.089 0.000 0.881 41 R CB 1.410 31.543 30.300 -0.278 0.000 1.159 41 R HN 0.656 nan 8.270 nan 0.000 0.450 42 c N 0.589 119.183 118.600 -0.011 0.000 3.205 42 c HA 0.687 5.258 4.570 0.001 0.000 0.372 42 c C -0.491 173.527 174.090 -0.120 0.000 1.892 42 c CA -0.478 55.833 56.329 -0.031 0.000 1.516 42 c CB 2.300 44.818 42.510 0.013 0.000 2.371 42 c HN 0.857 nan 8.230 nan 0.000 0.468 43 S N 0.128 115.748 115.700 -0.133 0.000 2.536 43 S HA 0.602 5.072 4.470 0.001 0.000 0.298 43 S C -0.947 173.513 174.600 -0.232 0.000 1.083 43 S CA -0.359 57.740 58.200 -0.168 0.000 0.995 43 S CB 1.348 64.481 63.200 -0.111 0.000 1.058 43 S HN 0.583 nan 8.310 nan 0.000 0.488 44 L N 2.688 123.724 121.223 -0.312 0.000 2.416 44 L HA 0.434 4.774 4.340 0.001 0.000 0.272 44 L C 1.253 177.961 176.870 -0.271 0.000 1.161 44 L CA 0.249 54.843 54.840 -0.409 0.000 0.845 44 L CB 0.451 42.179 42.059 -0.552 0.000 1.119 44 L HN 0.875 nan 8.230 nan 0.000 0.464 45 G N 4.276 112.971 108.800 -0.175 0.000 2.658 45 G HA2 0.062 4.022 3.960 0.001 0.000 0.217 45 G HA3 0.062 4.022 3.960 0.001 0.000 0.217 45 G C -0.353 174.219 174.900 -0.545 0.000 1.319 45 G CA 0.056 44.994 45.100 -0.271 0.000 0.885 45 G HN 0.456 nan 8.290 nan 0.000 0.553 46 F N -0.220 119.771 119.950 0.069 0.000 2.588 46 F HA 0.457 4.985 4.527 0.001 0.000 0.310 46 F C -0.084 175.788 175.800 0.120 0.000 1.082 46 F CA -1.176 56.846 58.000 0.036 0.000 0.929 46 F CB 1.677 40.685 39.000 0.013 0.000 1.254 46 F HN -0.038 nan 8.300 nan 0.000 0.455 47 N N -0.065 118.791 118.700 0.261 0.000 2.327 47 N HA 0.071 4.811 4.740 0.001 0.000 0.257 47 N C 0.998 176.668 175.510 0.267 0.000 1.281 47 N CA 0.306 53.556 53.050 0.332 0.000 0.942 47 N CB 0.736 39.364 38.487 0.236 0.000 1.199 47 N HN 0.646 nan 8.380 nan 0.000 0.532 48 S N -1.769 113.835 115.700 -0.160 0.000 2.571 48 S HA -0.064 4.407 4.470 0.001 0.000 0.245 48 S C 0.411 174.874 174.600 -0.228 0.000 0.976 48 S CA 0.399 58.488 58.200 -0.186 0.000 0.954 48 S CB -0.709 62.451 63.200 -0.066 0.000 0.756 48 S HN 0.436 nan 8.310 nan 0.000 0.535 49 T N 2.423 116.830 114.554 -0.244 0.000 2.744 49 T HA 0.443 4.794 4.350 0.001 0.000 0.291 49 T C -0.816 173.685 174.700 -0.333 0.000 0.957 49 T CA -0.363 61.599 62.100 -0.229 0.000 1.002 49 T CB 0.283 69.039 68.868 -0.186 0.000 0.919 49 T HN 0.234 nan 8.240 nan 0.000 0.468 50 Y N 2.303 122.522 120.300 -0.136 0.000 2.334 50 Y HA 0.570 5.120 4.550 0.001 0.000 0.328 50 Y C -0.211 175.751 175.900 0.102 0.000 1.130 50 Y CA -0.532 57.601 58.100 0.054 0.000 1.163 50 Y CB 1.018 39.468 38.460 -0.017 0.000 1.207 50 Y HN 0.601 nan 8.280 nan 0.000 0.471 51 Y N 1.775 122.378 120.300 0.504 0.000 2.677 51 Y HA 0.572 5.123 4.550 0.002 0.000 0.334 51 Y C -0.991 175.128 175.900 0.366 0.000 1.154 51 Y CA -1.753 56.495 58.100 0.246 0.000 1.070 51 Y CB 1.710 40.180 38.460 0.016 0.000 1.294 51 Y HN 0.431 nan 8.280 nan 0.000 0.475 52 F N -0.565 119.495 119.950 0.182 0.000 2.576 52 F HA 0.858 5.385 4.527 0.000 0.000 0.313 52 F C -1.837 173.967 175.800 0.006 0.000 1.078 52 F CA -1.419 56.642 58.000 0.103 0.000 0.921 52 F CB 0.896 39.882 39.000 -0.024 0.000 1.232 52 F HN 0.198 nan 8.300 nan 0.000 0.459 53 L N 1.987 123.402 121.223 0.319 0.000 2.360 53 L HA 0.770 5.111 4.340 0.001 0.000 0.271 53 L C 0.233 177.243 176.870 0.232 0.000 1.057 53 L CA -0.471 54.492 54.840 0.206 0.000 0.803 53 L CB 1.857 44.073 42.059 0.261 0.000 1.207 53 L HN 1.004 nan 8.230 nan 0.000 0.445 54 T N 0.283 114.906 114.554 0.116 0.000 2.645 54 T HA 0.639 4.990 4.350 0.001 0.000 0.300 54 T C -1.270 173.438 174.700 0.013 0.000 1.210 54 T CA -0.156 61.957 62.100 0.022 0.000 1.034 54 T CB 1.417 70.229 68.868 -0.094 0.000 1.537 54 T HN 0.664 nan 8.240 nan 0.000 0.492 55 A N 0.258 123.014 122.820 -0.108 0.000 2.407 55 A HA 0.561 4.882 4.320 0.001 0.000 0.248 55 A C 1.586 179.042 177.584 -0.214 0.000 1.082 55 A CA 0.438 52.362 52.037 -0.188 0.000 0.785 55 A CB -0.176 18.494 19.000 -0.551 0.000 1.020 55 A HN 1.091 nan 8.150 nan 0.000 0.489 56 G N 0.849 109.588 108.800 -0.102 0.000 2.446 56 G HA2 -0.276 3.685 3.960 0.001 0.000 0.217 56 G HA3 -0.276 3.685 3.960 0.001 0.000 0.217 56 G C 1.244 176.034 174.900 -0.183 0.000 1.168 56 G CA 1.317 46.408 45.100 -0.015 0.000 0.771 56 G HN 1.047 nan 8.290 nan 0.000 0.551 57 H N -0.789 117.957 119.070 -0.541 0.000 2.521 57 H HA 0.035 4.591 4.556 0.001 0.000 0.286 57 H C 2.162 177.299 175.328 -0.319 0.000 1.034 57 H CA 1.080 56.584 56.048 -0.906 0.000 1.278 57 H CB -0.749 28.115 29.762 -1.497 0.000 1.386 57 H HN 0.340 nan 8.280 nan 0.000 0.567 58 c N 1.471 119.817 118.600 -0.424 0.000 2.505 58 c HA -0.041 4.529 4.570 0.001 0.000 0.279 58 c C 3.007 177.242 174.090 0.242 0.000 1.316 58 c CA 1.337 57.647 56.329 -0.032 0.000 1.720 58 c CB -0.515 41.972 42.510 -0.039 0.000 2.050 58 c HN 0.817 nan 8.230 nan 0.000 0.493 59 T N -1.176 113.465 114.554 0.145 0.000 3.055 59 T HA -0.038 4.313 4.350 0.001 0.000 0.265 59 T C 0.314 175.121 174.700 0.177 0.000 1.111 59 T CA 0.662 62.925 62.100 0.272 0.000 1.118 59 T CB -0.348 68.603 68.868 0.137 0.000 0.909 59 T HN 0.564 nan 8.240 nan 0.000 0.501 63 A N 0.836 123.669 122.820 0.022 0.000 2.327 63 A HA 0.702 5.023 4.320 0.001 0.000 0.283 63 A C 1.241 178.797 177.584 -0.045 0.000 1.127 63 A CA 0.953 52.943 52.037 -0.078 0.000 0.810 63 A CB 0.862 19.790 19.000 -0.119 0.000 1.066 63 A HN 0.802 nan 8.150 nan 0.000 0.492 64 T N -0.918 113.550 114.554 -0.142 0.000 3.286 64 T HA 0.199 4.549 4.350 0.001 0.000 0.237 64 T C 0.733 175.320 174.700 -0.188 0.000 0.969 64 T CA 0.965 63.008 62.100 -0.095 0.000 1.298 64 T CB -0.405 68.425 68.868 -0.064 0.000 1.053 64 T HN 0.500 nan 8.240 nan 0.000 0.402 65 T N 1.840 116.176 114.554 -0.363 0.000 2.907 65 T HA 0.556 4.907 4.350 0.001 0.000 0.284 65 T C -1.520 172.623 174.700 -0.929 0.000 1.004 65 T CA -0.479 61.261 62.100 -0.599 0.000 1.063 65 T CB 0.827 69.188 68.868 -0.846 0.000 0.992 65 T HN 0.424 nan 8.240 nan 0.000 0.483 66 W N 1.248 122.218 121.300 -0.551 0.000 2.761 66 W HA 0.641 5.303 4.660 0.003 0.000 0.340 66 W C -0.813 175.513 176.519 -0.321 0.000 1.072 66 W CA -0.748 56.469 57.345 -0.215 0.000 1.215 66 W CB 1.239 30.734 29.460 0.058 0.000 1.420 66 W HN 0.479 nan 8.180 nan 0.000 0.519 67 W N 0.946 122.462 121.300 0.360 0.000 2.882 67 W HA 0.707 5.366 4.660 -0.002 0.000 0.345 67 W C -0.080 176.640 176.519 0.334 0.000 1.125 67 W CA -1.516 55.986 57.345 0.262 0.000 1.167 67 W CB 1.413 30.955 29.460 0.136 0.000 1.431 67 W HN 0.440 nan 8.180 nan 0.000 0.543 79 S N -0.738 114.329 115.700 -1.056 0.000 2.419 79 S HA -0.061 4.410 4.470 0.001 0.000 0.233 79 S C 1.708 176.005 174.600 -0.505 0.000 1.016 79 S CA 1.066 58.697 58.200 -0.948 0.000 0.974 79 S CB -0.576 62.352 63.200 -0.453 0.000 0.786 79 S HN 0.886 nan 8.310 nan 0.000 0.492 80 A N 0.988 123.583 122.820 -0.374 0.000 2.168 80 A HA 0.232 4.553 4.320 0.001 0.000 0.215 80 A C 1.006 178.368 177.584 -0.370 0.000 1.152 80 A CA 0.414 52.281 52.037 -0.283 0.000 0.716 80 A CB -0.453 18.436 19.000 -0.185 0.000 0.794 80 A HN 0.304 nan 8.150 nan 0.000 0.465 81 R N -1.195 119.019 120.500 -0.477 0.000 3.336 81 R HA -0.127 4.214 4.340 0.001 0.000 0.260 81 R C 0.907 176.924 176.300 -0.471 0.000 1.032 81 R CA 1.290 56.888 56.100 -0.837 0.000 0.693 81 R CB -3.001 26.384 30.300 -1.526 0.000 1.134 81 R HN 0.825 nan 8.270 nan 0.000 0.433 82 T N -6.561 107.929 114.554 -0.107 0.000 2.990 82 T HA 0.167 4.518 4.350 0.001 0.000 0.250 82 T C 0.612 175.425 174.700 0.188 0.000 1.041 82 T CA 0.523 62.646 62.100 0.037 0.000 1.010 82 T CB 0.599 69.457 68.868 -0.017 0.000 1.003 82 T HN 0.133 nan 8.240 nan 0.000 0.499 83 T N 3.028 117.738 114.554 0.260 0.000 2.788 83 T HA 0.614 4.965 4.350 0.001 0.000 0.296 83 T C -0.223 174.682 174.700 0.343 0.000 1.009 83 T CA -0.497 61.751 62.100 0.246 0.000 0.949 83 T CB 1.508 70.476 68.868 0.167 0.000 0.946 83 T HN 0.121 nan 8.240 nan 0.000 0.453 84 V N 4.980 125.033 119.914 0.232 0.000 2.775 84 V HA 0.248 4.369 4.120 0.001 0.000 0.299 84 V C 1.052 177.195 176.094 0.082 0.000 1.062 84 V CA -0.039 62.275 62.300 0.024 0.000 1.063 84 V CB 1.091 32.878 31.823 -0.059 0.000 0.994 84 V HN 0.829 nan 8.190 nan 0.000 0.483 85 L N 2.131 123.382 121.223 0.046 0.000 2.453 85 L HA 0.603 4.943 4.340 0.001 0.000 0.190 85 L C 1.055 177.973 176.870 0.079 0.000 1.093 85 L CA 1.048 55.987 54.840 0.165 0.000 0.834 85 L CB 0.183 42.393 42.059 0.251 0.000 1.090 85 L HN 0.869 nan 8.230 nan 0.000 0.489 86 G N -0.824 107.969 108.800 -0.012 0.000 2.348 86 G HA2 0.370 4.330 3.960 0.001 0.000 0.296 86 G HA3 0.370 4.330 3.960 0.001 0.000 0.296 86 G C -1.433 173.427 174.900 -0.067 0.000 1.258 86 G CA 0.142 45.199 45.100 -0.072 0.000 0.868 86 G HN 0.018 nan 8.290 nan 0.000 0.488 87 T N -2.024 112.487 114.554 -0.072 0.000 2.876 87 T HA 0.626 4.977 4.350 0.001 0.000 0.289 87 T C -0.076 174.614 174.700 -0.016 0.000 1.014 87 T CA -0.325 61.762 62.100 -0.023 0.000 0.986 87 T CB 1.535 70.371 68.868 -0.054 0.000 1.021 87 T HN 0.676 nan 8.240 nan 0.000 0.458 88 T N 2.880 117.480 114.554 0.077 0.000 2.871 88 T HA 0.147 4.498 4.350 0.001 0.000 0.296 88 T C 1.083 175.774 174.700 -0.016 0.000 0.998 88 T CA -0.191 61.932 62.100 0.039 0.000 1.162 88 T CB 0.428 69.385 68.868 0.147 0.000 0.947 88 T HN 0.739 nan 8.240 nan 0.000 0.536 89 S N 1.549 117.207 115.700 -0.069 0.000 2.506 89 S HA 0.419 4.889 4.470 0.001 0.000 0.219 89 S C 0.945 175.489 174.600 -0.093 0.000 1.031 89 S CA -0.089 58.078 58.200 -0.056 0.000 0.911 89 S CB 0.647 63.851 63.200 0.006 0.000 0.812 89 S HN 1.007 nan 8.310 nan 0.000 0.497 90 G N 0.244 108.968 108.800 -0.128 0.000 2.667 90 G HA2 0.558 4.519 3.960 0.001 0.000 0.294 90 G HA3 0.558 4.519 3.960 0.001 0.000 0.294 90 G C -1.224 173.727 174.900 0.086 0.000 1.467 90 G CA -0.238 44.848 45.100 -0.024 0.000 0.852 90 G HN 0.110 nan 8.290 nan 0.000 0.521 100 N N -1.243 117.311 118.700 -0.243 0.000 2.629 100 N HA -0.122 4.618 4.740 0.001 0.000 0.220 100 N C 0.326 175.856 175.510 0.034 0.000 0.198 100 N CA 1.902 54.967 53.050 0.025 0.000 4.104 100 N CB -1.528 36.995 38.487 0.061 0.000 0.889 100 N HN 0.586 nan 8.380 nan 0.000 0.227 101 N N 1.708 120.384 118.700 -0.041 0.000 2.643 101 N HA 0.384 5.125 4.740 0.001 0.000 0.305 101 N C -0.907 174.637 175.510 0.057 0.000 1.283 101 N CA -0.076 52.952 53.050 -0.036 0.000 0.946 101 N CB 0.798 39.117 38.487 -0.281 0.000 1.149 101 N HN 0.303 nan 8.380 nan 0.000 0.600 102 D N -0.101 120.354 120.400 0.092 0.000 2.823 102 D HA 0.197 4.837 4.640 0.001 0.000 0.255 102 D C -1.662 174.752 176.300 0.190 0.000 1.257 102 D CA -0.224 53.934 54.000 0.263 0.000 0.803 102 D CB -0.293 40.769 40.800 0.435 0.000 1.384 102 D HN 0.500 nan 8.370 nan 0.000 0.541 103 Y N -0.909 119.508 120.300 0.194 0.000 2.544 103 Y HA 0.840 5.391 4.550 0.001 0.000 0.342 103 Y C -0.263 175.750 175.900 0.187 0.000 1.062 103 Y CA -1.282 56.916 58.100 0.163 0.000 1.023 103 Y CB 1.509 40.066 38.460 0.163 0.000 1.308 103 Y HN 0.071 nan 8.280 nan 0.000 0.457 104 G N 1.778 110.811 108.800 0.388 0.000 2.694 104 G HA2 0.691 4.651 3.960 0.001 0.000 0.290 104 G HA3 0.691 4.651 3.960 0.001 0.000 0.290 104 G C -2.360 172.585 174.900 0.075 0.000 1.386 104 G CA -1.135 44.102 45.100 0.228 0.000 0.872 104 G HN 0.998 nan 8.290 nan 0.000 0.475 105 I N 0.026 120.475 120.570 -0.202 0.000 2.692 105 I HA 0.601 4.772 4.170 0.001 0.000 0.293 105 I C -1.362 174.493 176.117 -0.436 0.000 1.200 105 I CA -0.896 60.156 61.300 -0.412 0.000 1.036 105 I CB 2.243 39.743 38.000 -0.833 0.000 1.258 105 I HN 0.335 nan 8.210 nan 0.000 0.421 106 V N 7.100 126.634 119.914 -0.634 0.000 2.540 106 V HA 0.500 4.621 4.120 0.001 0.000 0.302 106 V C -0.093 175.717 176.094 -0.472 0.000 1.035 106 V CA -0.680 61.179 62.300 -0.735 0.000 0.873 106 V CB 1.785 32.649 31.823 -1.598 0.000 0.992 106 V HN 0.689 nan 8.190 nan 0.000 0.428 107 R N 3.248 123.604 120.500 -0.241 0.000 2.234 107 R HA 0.356 4.697 4.340 0.001 0.000 0.324 107 R C -1.040 175.119 176.300 -0.235 0.000 1.054 107 R CA -0.450 55.481 56.100 -0.282 0.000 0.912 107 R CB 0.429 30.581 30.300 -0.246 0.000 1.030 107 R HN 0.676 nan 8.270 nan 0.000 0.455 108 Y N 2.258 122.470 120.300 -0.148 0.000 2.620 108 Y HA -0.072 4.478 4.550 0.000 0.000 0.330 108 Y C 1.661 177.528 175.900 -0.054 0.000 1.186 108 Y CA 1.018 59.105 58.100 -0.021 0.000 1.467 108 Y CB 1.316 39.805 38.460 0.049 0.000 1.262 108 Y HN 0.715 nan 8.280 nan 0.000 0.550 109 T N -1.815 112.821 114.554 0.136 0.000 2.975 109 T HA 0.106 4.456 4.350 0.001 0.000 0.257 109 T C 0.176 174.926 174.700 0.084 0.000 1.003 109 T CA -0.451 61.686 62.100 0.062 0.000 0.932 109 T CB -0.254 68.616 68.868 0.003 0.000 1.087 109 T HN 0.579 nan 8.240 nan 0.000 0.512 110 N N 1.994 120.785 118.700 0.150 0.000 2.422 110 N HA 0.218 4.959 4.740 0.001 0.000 0.264 110 N C 1.342 176.887 175.510 0.059 0.000 1.063 110 N CA 0.175 53.295 53.050 0.116 0.000 0.959 110 N CB 1.243 39.828 38.487 0.164 0.000 1.087 110 N HN 0.286 nan 8.380 nan 0.000 0.483 111 T N -0.874 113.691 114.554 0.018 0.000 3.035 111 T HA -0.093 4.258 4.350 0.001 0.000 0.259 111 T C 1.688 176.360 174.700 -0.046 0.000 1.078 111 T CA 1.321 63.407 62.100 -0.023 0.000 1.132 111 T CB -0.324 68.537 68.868 -0.013 0.000 0.900 111 T HN 0.592 nan 8.240 nan 0.000 0.480 112 T N 0.057 114.597 114.554 -0.024 0.000 2.939 112 T HA 0.324 4.675 4.350 0.001 0.000 0.254 112 T C 1.034 175.708 174.700 -0.043 0.000 1.041 112 T CA -0.383 61.699 62.100 -0.029 0.000 1.142 112 T CB -0.648 68.217 68.868 -0.005 0.000 0.874 112 T HN 0.420 nan 8.240 nan 0.000 0.452 113 I N 4.473 125.028 120.570 -0.025 0.000 2.752 113 I HA 0.118 4.289 4.170 0.001 0.000 0.289 113 I C -2.152 173.903 176.117 -0.104 0.000 1.197 113 I CA -2.204 59.081 61.300 -0.025 0.000 1.432 113 I CB 0.814 38.844 38.000 0.050 0.000 1.359 113 I HN 0.117 nan 8.210 nan 0.000 0.571 114 P HA 0.118 nan 4.420 nan 0.000 0.271 114 P C -1.481 175.735 177.300 -0.140 0.000 1.216 114 P CA -0.105 62.926 63.100 -0.114 0.000 0.771 114 P CB 0.316 31.979 31.700 -0.062 0.000 0.864 115 K N 2.164 122.440 120.400 -0.207 0.000 2.602 115 K HA 0.230 4.551 4.320 0.001 0.000 0.201 115 K C -0.651 175.965 176.600 0.028 0.000 1.070 115 K CA -0.512 55.665 56.287 -0.184 0.000 1.026 115 K CB 0.311 32.514 32.500 -0.496 0.000 1.534 115 K HN 0.356 nan 8.250 nan 0.000 0.560 116 D N 0.860 121.270 120.400 0.017 0.000 2.455 116 D HA -0.005 4.636 4.640 0.001 0.000 0.241 116 D C 1.020 177.310 176.300 -0.018 0.000 1.138 116 D CA 0.321 54.338 54.000 0.029 0.000 0.877 116 D CB 1.198 41.992 40.800 -0.010 0.000 1.187 116 D HN 0.544 nan 8.370 nan 0.000 0.451 117 G N 1.101 109.865 108.800 -0.061 0.000 3.709 117 G HA2 0.299 4.259 3.960 0.001 0.000 0.272 117 G HA3 0.299 4.259 3.960 0.001 0.000 0.272 117 G C 0.338 175.149 174.900 -0.148 0.000 1.259 117 G CA -0.213 44.703 45.100 -0.307 0.000 1.512 117 G HN 0.499 nan 8.290 nan 0.000 0.625 118 T N -3.634 110.858 114.554 -0.104 0.000 2.838 118 T HA 0.605 4.955 4.350 0.001 0.000 0.292 118 T C -1.083 173.538 174.700 -0.133 0.000 1.113 118 T CA -0.754 61.282 62.100 -0.106 0.000 1.008 118 T CB 2.419 71.234 68.868 -0.088 0.000 1.259 118 T HN 0.038 nan 8.240 nan 0.000 0.520 119 V N 2.083 121.867 119.914 -0.216 0.000 2.304 119 V HA 0.662 4.783 4.120 0.001 0.000 0.278 119 V C 1.305 177.280 176.094 -0.199 0.000 1.018 119 V CA 0.438 62.570 62.300 -0.279 0.000 0.814 119 V CB -0.135 31.364 31.823 -0.539 0.000 1.021 119 V HN 1.595 nan 8.190 nan 0.000 0.440 120 G N 4.861 113.589 108.800 -0.121 0.000 2.566 120 G HA2 -0.199 3.762 3.960 0.001 0.000 0.280 120 G HA3 -0.199 3.762 3.960 0.001 0.000 0.280 120 G C 1.010 175.868 174.900 -0.071 0.000 1.225 120 G CA 0.313 45.371 45.100 -0.070 0.000 0.966 120 G HN 1.316 nan 8.290 nan 0.000 0.560 121 G N -0.104 108.667 108.800 -0.049 0.000 2.744 121 G HA2 0.299 4.260 3.960 0.001 0.000 0.211 121 G HA3 0.299 4.260 3.960 0.001 0.000 0.211 121 G C 0.865 175.729 174.900 -0.060 0.000 1.143 121 G CA 1.479 46.553 45.100 -0.043 0.000 0.788 121 G HN 0.903 nan 8.290 nan 0.000 0.534 122 Q N 1.245 120.984 119.800 -0.102 0.000 2.293 122 Q HA 0.273 4.614 4.340 0.001 0.000 0.263 122 Q C -0.662 175.254 176.000 -0.139 0.000 1.002 122 Q CA -0.523 55.205 55.803 -0.125 0.000 0.910 122 Q CB 0.781 29.410 28.738 -0.182 0.000 1.185 122 Q HN 0.134 nan 8.270 nan 0.000 0.401 123 D N 3.263 123.618 120.400 -0.075 0.000 2.424 123 D HA 0.140 4.780 4.640 0.001 0.000 0.244 123 D C -0.665 175.595 176.300 -0.066 0.000 1.134 123 D CA 0.134 54.099 54.000 -0.059 0.000 0.881 123 D CB 0.507 41.292 40.800 -0.024 0.000 1.191 123 D HN 0.480 nan 8.370 nan 0.000 0.445 124 I N 3.340 123.871 120.570 -0.065 0.000 2.418 124 I HA 0.142 4.313 4.170 0.001 0.000 0.287 124 I C 1.115 177.199 176.117 -0.055 0.000 1.008 124 I CA -0.266 61.001 61.300 -0.055 0.000 1.104 124 I CB 1.305 39.284 38.000 -0.035 0.000 1.264 124 I HN 0.624 nan 8.210 nan 0.000 0.438 125 T N 0.590 115.119 114.554 -0.042 0.000 2.975 125 T HA 0.246 4.596 4.350 0.001 0.000 0.261 125 T C 0.485 175.162 174.700 -0.038 0.000 0.984 125 T CA 0.140 62.223 62.100 -0.028 0.000 0.911 125 T CB 0.342 69.205 68.868 -0.008 0.000 1.127 125 T HN 0.579 nan 8.240 nan 0.000 0.514 126 S N 0.090 115.754 115.700 -0.061 0.000 2.656 126 S HA 0.844 5.315 4.470 0.001 0.000 0.273 126 S C -1.306 173.224 174.600 -0.116 0.000 1.168 126 S CA -0.680 57.478 58.200 -0.070 0.000 0.817 126 S CB 1.349 64.524 63.200 -0.043 0.000 1.146 126 S HN 0.829 nan 8.310 nan 0.000 0.475 127 A N 0.059 122.810 122.820 -0.115 0.000 2.355 127 A HA 1.010 5.331 4.320 0.001 0.000 0.324 127 A C -0.120 177.414 177.584 -0.084 0.000 1.117 127 A CA -0.454 51.497 52.037 -0.144 0.000 0.785 127 A CB 1.142 20.040 19.000 -0.171 0.000 1.254 127 A HN 1.994 nan 8.150 nan 0.000 0.453 128 A N 1.614 124.392 122.820 -0.069 0.000 2.566 128 A HA 0.755 5.076 4.320 0.001 0.000 0.292 128 A C -0.884 176.683 177.584 -0.028 0.000 1.112 128 A CA -0.862 51.151 52.037 -0.039 0.000 0.707 128 A CB 1.064 20.047 19.000 -0.028 0.000 1.302 128 A HN 0.748 nan 8.150 nan 0.000 0.409 129 N N 0.513 119.203 118.700 -0.016 0.000 2.509 129 N HA 0.532 5.273 4.740 0.001 0.000 0.287 129 N C 0.117 175.626 175.510 -0.001 0.000 1.121 129 N CA 0.150 53.198 53.050 -0.003 0.000 0.977 129 N CB 1.824 40.312 38.487 0.002 0.000 1.167 129 N HN 0.875 nan 8.380 nan 0.000 0.476 130 A N 0.914 123.739 122.820 0.008 0.000 2.386 130 A HA 0.478 4.798 4.320 0.001 0.000 0.248 130 A C 0.474 178.061 177.584 0.006 0.000 1.082 130 A CA -0.085 51.952 52.037 0.001 0.000 0.789 130 A CB 0.070 19.076 19.000 0.010 0.000 1.025 130 A HN 0.697 nan 8.150 nan 0.000 0.490 131 T N -1.713 112.840 114.554 -0.002 0.000 2.906 131 T HA 0.552 4.903 4.350 0.001 0.000 0.295 131 T C -0.456 174.244 174.700 0.001 0.000 1.061 131 T CA -0.753 61.349 62.100 0.003 0.000 1.000 131 T CB 0.896 69.763 68.868 -0.002 0.000 1.103 131 T HN 0.614 nan 8.240 nan 0.000 0.486 132 V N 2.216 122.134 119.914 0.007 0.000 2.599 132 V HA 0.447 4.568 4.120 0.001 0.000 0.300 132 V C 1.772 177.864 176.094 -0.004 0.000 1.034 132 V CA 1.574 63.877 62.300 0.005 0.000 1.115 132 V CB 0.064 31.894 31.823 0.011 0.000 0.934 132 V HN 1.557 nan 8.190 nan 0.000 0.485 133 G N 4.087 112.881 108.800 -0.009 0.000 2.213 133 G HA2 -0.266 3.695 3.960 0.001 0.000 0.236 133 G HA3 -0.266 3.695 3.960 0.001 0.000 0.236 133 G C 0.296 175.182 174.900 -0.022 0.000 0.991 133 G CA 0.202 45.294 45.100 -0.014 0.000 0.629 133 G HN 0.662 nan 8.290 nan 0.000 0.517 134 M N 1.962 121.545 119.600 -0.028 0.000 2.238 134 M HA 0.571 5.051 4.480 0.001 0.000 0.350 134 M C 0.802 177.068 176.300 -0.056 0.000 1.321 134 M CA 0.329 55.606 55.300 -0.038 0.000 1.097 134 M CB 0.608 33.184 32.600 -0.039 0.000 1.713 134 M HN 0.699 nan 8.290 nan 0.000 0.455 135 A N 5.755 128.541 122.820 -0.057 0.000 2.409 135 A HA 0.564 4.885 4.320 0.001 0.000 0.267 135 A C -0.465 177.052 177.584 -0.112 0.000 1.127 135 A CA -0.515 51.477 52.037 -0.075 0.000 0.795 135 A CB 0.014 18.978 19.000 -0.059 0.000 1.061 135 A HN 0.887 nan 8.150 nan 0.000 0.502 136 V N -0.031 119.792 119.914 -0.152 0.000 3.160 136 V HA 0.955 5.076 4.120 0.001 0.000 0.310 136 V C -0.291 175.628 176.094 -0.292 0.000 1.181 136 V CA -0.601 61.557 62.300 -0.236 0.000 1.047 136 V CB 1.692 33.364 31.823 -0.251 0.000 1.068 136 V HN 0.793 nan 8.190 nan 0.000 0.441 137 T N 1.620 115.893 114.554 -0.468 0.000 2.912 137 T HA 0.672 5.023 4.350 0.001 0.000 0.299 137 T C -0.814 173.652 174.700 -0.390 0.000 1.052 137 T CA -0.569 61.231 62.100 -0.501 0.000 0.996 137 T CB 1.995 70.299 68.868 -0.940 0.000 1.070 137 T HN 1.010 nan 8.240 nan 0.000 0.465 138 R N 1.342 121.775 120.500 -0.111 0.000 2.740 138 R HA 0.730 5.071 4.340 0.001 0.000 0.282 138 R C -1.057 175.334 176.300 0.152 0.000 0.969 138 R CA -0.896 55.254 56.100 0.082 0.000 0.918 138 R CB 1.626 32.058 30.300 0.220 0.000 1.175 138 R HN 0.624 nan 8.270 nan 0.000 0.464 139 R N 1.787 122.390 120.500 0.172 0.000 2.628 139 R HA 0.563 4.904 4.340 0.001 0.000 0.288 139 R C -1.414 174.931 176.300 0.075 0.000 0.980 139 R CA -0.559 55.618 56.100 0.128 0.000 0.891 139 R CB 2.172 32.542 30.300 0.116 0.000 1.188 139 R HN 0.823 nan 8.270 nan 0.000 0.450 140 G N -0.175 108.667 108.800 0.070 0.000 2.694 140 G HA2 0.218 4.179 3.960 0.001 0.000 0.290 140 G HA3 0.218 4.179 3.960 0.001 0.000 0.290 140 G C 0.110 175.019 174.900 0.014 0.000 1.386 140 G CA -0.345 44.773 45.100 0.030 0.000 0.872 140 G HN 0.575 nan 8.290 nan 0.000 0.475 141 S N -1.226 114.463 115.700 -0.018 0.000 2.527 141 S HA 0.015 4.486 4.470 0.001 0.000 0.222 141 S C 1.601 176.201 174.600 0.001 0.000 0.985 141 S CA 1.692 59.878 58.200 -0.023 0.000 0.921 141 S CB 0.078 63.236 63.200 -0.071 0.000 0.772 141 S HN 0.419 nan 8.310 nan 0.000 0.529 142 T N 2.142 116.702 114.554 0.010 0.000 2.925 142 T HA 0.134 4.485 4.350 0.001 0.000 0.245 142 T C 1.185 175.914 174.700 0.048 0.000 1.025 142 T CA 1.206 63.318 62.100 0.021 0.000 1.149 142 T CB -0.255 68.619 68.868 0.009 0.000 0.866 142 T HN 0.765 nan 8.240 nan 0.000 0.437 157 T N 1.683 116.235 114.554 -0.004 0.000 2.767 157 T HA 0.698 5.049 4.350 0.001 0.000 0.284 157 T C -0.916 173.621 174.700 -0.272 0.000 0.973 157 T CA -0.125 61.957 62.100 -0.029 0.000 0.996 157 T CB 0.673 69.532 68.868 -0.015 0.000 0.927 157 T HN 0.435 nan 8.240 nan 0.000 0.456 158 H N 0.806 119.884 119.070 0.013 0.000 2.851 158 H HA 0.566 5.123 4.556 0.001 0.000 0.372 158 H C -0.573 174.732 175.328 -0.039 0.000 1.158 158 H CA -0.634 55.412 56.048 -0.002 0.000 1.159 158 H CB 2.366 32.137 29.762 0.016 0.000 1.757 158 H HN 0.508 nan 8.280 nan 0.000 0.546 159 S N -0.063 115.666 115.700 0.048 0.000 2.677 159 S HA 0.857 5.327 4.470 0.001 0.000 0.304 159 S C 0.241 174.833 174.600 -0.015 0.000 1.108 159 S CA -0.132 58.048 58.200 -0.033 0.000 0.944 159 S CB 2.563 65.722 63.200 -0.068 0.000 1.127 159 S HN 0.951 nan 8.310 nan 0.000 0.511 160 G N 0.669 109.437 108.800 -0.053 0.000 2.356 160 G HA2 0.504 4.465 3.960 0.001 0.000 0.281 160 G HA3 0.504 4.465 3.960 0.001 0.000 0.281 160 G C -1.401 173.463 174.900 -0.060 0.000 1.246 160 G CA 0.031 45.109 45.100 -0.036 0.000 0.889 160 G HN 1.227 nan 8.290 nan 0.000 0.486 161 S N -1.508 114.162 115.700 -0.049 0.000 2.595 161 S HA 0.724 5.195 4.470 0.001 0.000 0.281 161 S C -0.735 173.835 174.600 -0.050 0.000 1.117 161 S CA -0.625 57.543 58.200 -0.054 0.000 0.873 161 S CB 1.725 64.903 63.200 -0.037 0.000 1.108 161 S HN 1.231 nan 8.310 nan 0.000 0.477 162 V N 2.620 122.504 119.914 -0.051 0.000 2.508 162 V HA 0.319 4.440 4.120 0.001 0.000 0.281 162 V C 1.600 177.686 176.094 -0.013 0.000 1.041 162 V CA 0.558 62.839 62.300 -0.031 0.000 1.016 162 V CB 0.620 32.427 31.823 -0.026 0.000 0.984 162 V HN 1.195 nan 8.190 nan 0.000 0.478 163 T N 0.915 115.466 114.554 -0.005 0.000 2.985 163 T HA 0.632 4.982 4.350 0.001 0.000 0.254 163 T C 0.302 175.014 174.700 0.020 0.000 1.021 163 T CA 0.467 62.567 62.100 0.001 0.000 0.957 163 T CB 0.526 69.387 68.868 -0.013 0.000 1.047 163 T HN 1.112 nan 8.240 nan 0.000 0.511 164 A N 0.401 123.244 122.820 0.038 0.000 2.597 164 A HA 0.701 5.022 4.320 0.001 0.000 0.292 164 A C -1.829 175.807 177.584 0.087 0.000 1.057 164 A CA -0.971 51.104 52.037 0.062 0.000 0.674 164 A CB 0.738 19.786 19.000 0.079 0.000 1.278 164 A HN 0.308 nan 8.150 nan 0.000 0.416 165 L N 0.809 122.083 121.223 0.085 0.000 2.301 165 L HA 0.584 4.925 4.340 0.001 0.000 0.264 165 L C 1.028 177.960 176.870 0.103 0.000 1.016 165 L CA -0.827 54.071 54.840 0.096 0.000 0.821 165 L CB 1.578 43.678 42.059 0.069 0.000 1.346 165 L HN 1.027 nan 8.230 nan 0.000 0.429 166 N N 0.739 119.506 118.700 0.111 0.000 2.725 166 N HA -0.179 4.561 4.740 0.001 0.000 0.251 166 N C -0.474 175.100 175.510 0.107 0.000 1.031 166 N CA 0.249 53.362 53.050 0.104 0.000 0.720 166 N CB -0.058 38.475 38.487 0.077 0.000 0.930 166 N HN 0.738 nan 8.380 nan 0.000 0.543 167 A N 0.424 123.321 122.820 0.128 0.000 2.316 167 A HA 0.524 4.844 4.320 0.001 0.000 0.284 167 A C 0.373 177.949 177.584 -0.014 0.000 1.115 167 A CA 0.081 52.173 52.037 0.092 0.000 0.812 167 A CB 0.898 20.029 19.000 0.219 0.000 1.064 167 A HN 0.287 nan 8.150 nan 0.000 0.489 168 T N 1.602 116.108 114.554 -0.080 0.000 2.799 168 T HA 0.514 4.864 4.350 0.001 0.000 0.286 168 T C -0.432 174.010 174.700 -0.429 0.000 0.973 168 T CA -0.177 61.795 62.100 -0.212 0.000 1.035 168 T CB 0.844 69.657 68.868 -0.091 0.000 0.932 168 T HN 0.447 nan 8.240 nan 0.000 0.469 169 V N 4.096 123.635 119.914 -0.626 0.000 2.487 169 V HA 0.462 4.583 4.120 0.001 0.000 0.298 169 V C -0.165 175.437 176.094 -0.820 0.000 1.028 169 V CA -1.103 60.684 62.300 -0.855 0.000 0.860 169 V CB 1.734 32.832 31.823 -1.208 0.000 0.991 169 V HN 0.770 nan 8.190 nan 0.000 0.427 170 N N 2.982 121.311 118.700 -0.618 0.000 2.485 170 N HA 0.318 5.059 4.740 0.001 0.000 0.243 170 N C -0.132 175.168 175.510 -0.350 0.000 0.987 170 N CA -0.368 52.422 53.050 -0.434 0.000 0.940 170 N CB 0.647 38.977 38.487 -0.261 0.000 1.122 170 N HN 0.620 nan 8.380 nan 0.000 0.509 171 Y N 2.285 122.503 120.300 -0.136 0.000 2.471 171 Y HA 0.259 4.810 4.550 0.002 0.000 0.286 171 Y C 1.650 177.518 175.900 -0.054 0.000 1.188 171 Y CA 0.179 58.233 58.100 -0.077 0.000 1.286 171 Y CB -0.006 38.441 38.460 -0.021 0.000 1.072 171 Y HN 0.723 nan 8.280 nan 0.000 0.517 172 G N -0.433 108.391 108.800 0.040 0.000 2.758 172 G HA2 0.063 4.024 3.960 0.001 0.000 0.686 172 G HA3 0.063 4.024 3.960 0.001 0.000 0.686 172 G C 0.567 175.485 174.900 0.030 0.000 1.389 172 G CA -0.485 44.629 45.100 0.025 0.000 0.845 172 G HN 0.933 nan 8.290 nan 0.000 0.572 173 G N -0.985 107.823 108.800 0.014 0.000 2.187 173 G HA2 0.348 4.308 3.960 0.001 0.000 0.261 173 G HA3 0.348 4.308 3.960 0.001 0.000 0.261 173 G C 1.989 176.890 174.900 0.001 0.000 1.000 173 G CA 1.117 46.225 45.100 0.014 0.000 0.718 173 G HN 3.182 nan 8.290 nan 0.000 0.519 174 G N -1.276 107.514 108.800 -0.017 0.000 2.141 174 G HA2 -0.198 3.763 3.960 0.001 0.000 0.242 174 G HA3 -0.198 3.763 3.960 0.001 0.000 0.242 174 G C -0.094 174.762 174.900 -0.074 0.000 0.982 174 G CA 0.486 45.564 45.100 -0.037 0.000 0.662 174 G HN 0.819 nan 8.290 nan 0.000 0.527 175 D N 1.131 121.496 120.400 -0.059 0.000 2.522 175 D HA 0.449 5.090 4.640 0.001 0.000 0.218 175 D C 0.372 176.577 176.300 -0.159 0.000 1.149 175 D CA 0.073 54.002 54.000 -0.118 0.000 0.981 175 D CB 1.215 42.038 40.800 0.039 0.000 1.041 175 D HN 0.215 nan 8.370 nan 0.000 0.518 176 V N 1.641 121.383 119.914 -0.288 0.000 2.435 176 V HA 0.451 4.572 4.120 0.001 0.000 0.290 176 V C 0.502 176.225 176.094 -0.618 0.000 1.030 176 V CA -0.992 61.018 62.300 -0.484 0.000 0.881 176 V CB 1.809 33.331 31.823 -0.502 0.000 0.983 176 V HN 0.257 nan 8.190 nan 0.000 0.445 177 V N 2.328 121.835 119.914 -0.677 0.000 2.628 177 V HA 0.758 4.879 4.120 0.001 0.000 0.306 177 V C -1.312 174.401 176.094 -0.635 0.000 1.045 177 V CA -0.660 61.357 62.300 -0.471 0.000 0.905 177 V CB 1.493 33.248 31.823 -0.112 0.000 0.997 177 V HN 0.665 nan 8.190 nan 0.000 0.436 178 Y N 1.706 121.967 120.300 -0.066 0.000 2.598 178 Y HA 0.787 5.337 4.550 0.001 0.000 0.340 178 Y C 1.233 177.137 175.900 0.006 0.000 1.038 178 Y CA -0.050 58.022 58.100 -0.047 0.000 1.100 178 Y CB 2.133 40.567 38.460 -0.043 0.000 1.281 178 Y HN 1.167 nan 8.280 nan 0.000 0.488 179 G N 1.079 109.993 108.800 0.190 0.000 2.160 179 G HA2 -0.226 3.734 3.960 0.001 0.000 0.251 179 G HA3 -0.226 3.734 3.960 0.001 0.000 0.251 179 G C -0.253 174.739 174.900 0.154 0.000 1.008 179 G CA -0.218 44.971 45.100 0.149 0.000 0.724 179 G HN 0.259 nan 8.290 nan 0.000 0.514 180 M N -0.194 119.497 119.600 0.153 0.000 2.291 180 M HA 0.504 4.985 4.480 0.001 0.000 0.324 180 M C 1.005 177.466 176.300 0.268 0.000 1.148 180 M CA -1.106 54.326 55.300 0.220 0.000 1.104 180 M CB 0.690 33.414 32.600 0.206 0.000 1.483 180 M HN 0.082 nan 8.290 nan 0.000 0.467 181 I N 1.730 122.491 120.570 0.318 0.000 2.371 181 I HA 0.277 4.448 4.170 0.001 0.000 0.290 181 I C 0.646 176.969 176.117 0.343 0.000 1.028 181 I CA -0.258 61.212 61.300 0.283 0.000 1.345 181 I CB 0.561 38.711 38.000 0.250 0.000 1.407 181 I HN 0.528 nan 8.210 nan 0.000 0.501 182 R N 4.943 125.569 120.500 0.211 0.000 2.368 182 R HA 0.601 4.941 4.340 0.001 0.000 0.302 182 R C -0.511 175.779 176.300 -0.017 0.000 1.002 182 R CA -0.222 55.882 56.100 0.006 0.000 0.929 182 R CB 1.406 31.718 30.300 0.020 0.000 1.073 182 R HN 0.849 nan 8.270 nan 0.000 0.464 183 T N 0.114 114.618 114.554 -0.083 0.000 2.812 183 T HA 0.404 4.754 4.350 0.001 0.000 0.294 183 T C -0.649 174.014 174.700 -0.063 0.000 1.159 183 T CA -1.084 61.008 62.100 -0.014 0.000 1.008 183 T CB 1.455 70.369 68.868 0.076 0.000 1.289 183 T HN 0.686 nan 8.240 nan 0.000 0.514 191 c N 2.327 120.911 118.600 -0.026 0.000 2.574 191 c HA 0.779 5.350 4.570 0.001 0.000 0.335 191 c C -2.320 171.713 174.090 -0.095 0.000 1.493 191 c CA -1.685 54.588 56.329 -0.093 0.000 2.217 191 c CB 0.141 42.544 42.510 -0.179 0.000 2.056 191 c HN 0.675 nan 8.230 nan 0.000 0.607 192 P HA 0.423 nan 4.420 nan 0.000 0.276 192 P C 0.827 178.118 177.300 -0.014 0.000 1.235 192 P CA 2.016 65.103 63.100 -0.021 0.000 0.772 192 P CB 0.676 32.364 31.700 -0.020 0.000 0.871 193 G N 3.136 111.928 108.800 -0.013 0.000 2.259 193 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 193 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 193 G C 0.858 175.741 174.900 -0.028 0.000 1.001 193 G CA -0.096 44.989 45.100 -0.024 0.000 0.627 193 G HN 0.451 nan 8.290 nan 0.000 0.501 194 D N 1.313 121.704 120.400 -0.015 0.000 2.347 194 D HA 0.211 4.851 4.640 0.001 0.000 0.215 194 D C 1.457 177.753 176.300 -0.006 0.000 0.976 194 D CA 0.790 54.786 54.000 -0.008 0.000 0.884 194 D CB 0.041 40.843 40.800 0.003 0.000 0.915 194 D HN 0.367 nan 8.370 nan 0.000 0.526 195 S N -0.650 115.053 115.700 0.005 0.000 2.558 195 S HA 0.266 4.736 4.470 0.001 0.000 0.291 195 S C 1.586 176.160 174.600 -0.045 0.000 1.306 195 S CA 0.822 59.038 58.200 0.027 0.000 1.056 195 S CB 0.786 64.070 63.200 0.140 0.000 0.836 195 S HN 0.471 nan 8.310 nan 0.000 0.504 196 G N 2.233 111.007 108.800 -0.044 0.000 2.212 196 G HA2 -0.224 3.737 3.960 0.001 0.000 0.266 196 G HA3 -0.224 3.737 3.960 0.001 0.000 0.266 196 G C 0.471 175.349 174.900 -0.036 0.000 0.978 196 G CA 0.115 45.185 45.100 -0.049 0.000 0.632 196 G HN 1.148 nan 8.290 nan 0.000 0.537 197 G N 0.806 109.592 108.800 -0.023 0.000 2.636 197 G HA2 0.526 4.487 3.960 0.001 0.000 0.246 197 G HA3 0.526 4.487 3.960 0.001 0.000 0.246 197 G C -1.606 173.277 174.900 -0.027 0.000 1.216 197 G CA -0.084 44.986 45.100 -0.051 0.000 0.854 197 G HN 0.358 nan 8.290 nan 0.000 0.572 198 P HA 0.248 nan 4.420 nan 0.000 0.278 198 P C -0.849 176.522 177.300 0.118 0.000 1.238 198 P CA -0.492 62.442 63.100 -0.278 0.000 0.794 198 P CB 1.715 32.928 31.700 -0.812 0.000 0.955 199 L N 5.002 126.355 121.223 0.218 0.000 2.325 199 L HA 0.518 4.859 4.340 0.001 0.000 0.281 199 L C -0.838 176.174 176.870 0.236 0.000 1.004 199 L CA -0.766 54.070 54.840 -0.007 0.000 0.823 199 L CB 0.671 42.416 42.059 -0.523 0.000 1.236 199 L HN 0.402 nan 8.230 nan 0.000 0.415 200 Y N 1.699 122.025 120.300 0.044 0.000 2.665 200 Y HA 0.836 5.387 4.550 0.001 0.000 0.336 200 Y C -0.806 175.098 175.900 0.005 0.000 1.085 200 Y CA -1.256 56.897 58.100 0.089 0.000 1.096 200 Y CB 1.786 40.347 38.460 0.168 0.000 1.301 200 Y HN 0.460 nan 8.280 nan 0.000 0.493 201 S N 1.671 117.454 115.700 0.137 0.000 2.721 201 S HA 0.604 5.075 4.470 0.001 0.000 0.264 201 S C -0.181 174.482 174.600 0.105 0.000 1.161 201 S CA 0.159 58.357 58.200 -0.003 0.000 1.113 201 S CB -0.214 62.968 63.200 -0.031 0.000 1.079 201 S HN 1.997 nan 8.310 nan 0.000 0.479 208 R N 1.679 122.226 120.500 0.078 0.000 2.265 208 R HA 0.812 5.153 4.340 0.001 0.000 0.319 208 R C 0.090 176.420 176.300 0.050 0.000 1.006 208 R CA -0.340 55.776 56.100 0.027 0.000 0.880 208 R CB 1.396 31.703 30.300 0.012 0.000 1.077 208 R HN 0.378 nan 8.270 nan 0.000 0.454 209 A N 4.282 127.043 122.820 -0.098 0.000 2.454 209 A HA 0.197 4.517 4.320 0.001 0.000 0.260 209 A C 0.750 178.255 177.584 -0.131 0.000 1.106 209 A CA -0.281 51.598 52.037 -0.263 0.000 0.780 209 A CB 0.109 18.528 19.000 -0.968 0.000 1.044 209 A HN 0.698 nan 8.150 nan 0.000 0.498 210 I N 1.605 122.206 120.570 0.052 0.000 3.366 210 I HA 0.267 4.437 4.170 0.001 0.000 0.267 210 I C 1.242 177.423 176.117 0.107 0.000 1.149 210 I CA 1.331 62.655 61.300 0.040 0.000 1.436 210 I CB -0.934 37.068 38.000 0.003 0.000 1.379 210 I HN 0.690 nan 8.210 nan 0.000 0.460 211 G N 1.074 110.021 108.800 0.245 0.000 2.645 211 G HA2 0.673 4.634 3.960 0.001 0.000 0.292 211 G HA3 0.673 4.634 3.960 0.001 0.000 0.292 211 G C -1.791 173.397 174.900 0.480 0.000 1.415 211 G CA -0.471 44.824 45.100 0.324 0.000 0.785 211 G HN -0.033 nan 8.290 nan 0.000 0.483 212 L N 0.508 122.018 121.223 0.479 0.000 2.365 212 L HA 0.470 4.811 4.340 0.001 0.000 0.273 212 L C 0.190 177.308 176.870 0.413 0.000 1.000 212 L CA -0.844 54.235 54.840 0.399 0.000 0.819 212 L CB 2.343 44.584 42.059 0.302 0.000 1.284 212 L HN 0.441 nan 8.230 nan 0.000 0.418 213 T N 0.608 115.339 114.554 0.295 0.000 2.853 213 T HA 0.027 4.378 4.350 0.001 0.000 0.298 213 T C 0.789 175.483 174.700 -0.009 0.000 0.978 213 T CA 0.213 62.287 62.100 -0.042 0.000 1.152 213 T CB 1.366 70.227 68.868 -0.012 0.000 0.914 213 T HN 0.767 nan 8.240 nan 0.000 0.539 214 S N 2.132 117.798 115.700 -0.058 0.000 2.655 214 S HA 0.577 5.048 4.470 0.001 0.000 0.231 214 S C 0.796 175.446 174.600 0.084 0.000 1.044 214 S CA 0.548 58.846 58.200 0.164 0.000 0.910 214 S CB 0.088 63.455 63.200 0.279 0.000 0.833 214 S HN 1.002 nan 8.310 nan 0.000 0.581 215 G N -1.461 107.396 108.800 0.094 0.000 2.550 215 G HA2 0.572 4.533 3.960 0.001 0.000 0.293 215 G HA3 0.572 4.533 3.960 0.001 0.000 0.293 215 G C -0.509 174.522 174.900 0.218 0.000 1.402 215 G CA -0.035 45.137 45.100 0.119 0.000 0.784 215 G HN 1.041 nan 8.290 nan 0.000 0.482 216 G N -1.329 107.599 108.800 0.213 0.000 2.340 216 G HA2 0.778 4.739 3.960 0.001 0.000 0.299 216 G HA3 0.778 4.739 3.960 0.001 0.000 0.299 216 G C -0.682 174.301 174.900 0.138 0.000 1.291 216 G CA 0.845 46.070 45.100 0.208 0.000 0.841 216 G HN 1.977 nan 8.290 nan 0.000 0.500 217 S N -1.619 114.134 115.700 0.089 0.000 2.661 217 S HA 0.969 5.440 4.470 0.001 0.000 0.285 217 S C 0.515 175.124 174.600 0.015 0.000 1.138 217 S CA 0.538 58.773 58.200 0.059 0.000 0.855 217 S CB 1.545 64.793 63.200 0.079 0.000 1.136 217 S HN 2.883 nan 8.310 nan 0.000 0.484 218 G N 1.231 110.037 108.800 0.009 0.000 2.632 218 G HA2 0.131 4.092 3.960 0.001 0.000 0.224 218 G HA3 0.131 4.092 3.960 0.001 0.000 0.224 218 G C -0.780 174.107 174.900 -0.021 0.000 1.341 218 G CA 0.138 45.234 45.100 -0.007 0.000 0.880 218 G HN 2.067 nan 8.290 nan 0.000 0.566 219 N N -3.655 115.025 118.700 -0.033 0.000 3.106 219 N HA 0.498 5.239 4.740 0.001 0.000 0.253 219 N C 0.541 176.008 175.510 -0.071 0.000 1.506 219 N CA 0.101 53.121 53.050 -0.050 0.000 0.876 219 N CB 0.693 39.160 38.487 -0.034 0.000 1.452 219 N HN 0.812 nan 8.380 nan 0.000 0.542 220 c N -1.010 117.529 118.600 -0.101 0.000 2.468 220 c HA 0.150 4.721 4.570 0.001 0.000 0.277 220 c C 2.550 176.611 174.090 -0.049 0.000 1.400 220 c CA 1.053 57.298 56.329 -0.140 0.000 1.770 220 c CB -1.243 41.104 42.510 -0.272 0.000 1.905 220 c HN 0.812 nan 8.230 nan 0.000 0.519 221 S N 0.214 115.897 115.700 -0.027 0.000 2.371 221 S HA -0.060 4.411 4.470 0.001 0.000 0.221 221 S C 1.964 176.562 174.600 -0.003 0.000 1.036 221 S CA 1.666 59.864 58.200 -0.003 0.000 0.965 221 S CB -0.059 63.141 63.200 -0.000 0.000 0.845 221 S HN 0.587 nan 8.310 nan 0.000 0.475 222 S N 0.016 115.710 115.700 -0.010 0.000 2.517 222 S HA 0.516 4.986 4.470 0.001 0.000 0.214 222 S C 0.548 175.142 174.600 -0.009 0.000 0.991 222 S CA 0.387 58.583 58.200 -0.006 0.000 0.906 222 S CB 0.624 63.821 63.200 -0.006 0.000 0.789 222 S HN 0.951 nan 8.310 nan 0.000 0.513 223 G N -0.259 108.530 108.800 -0.018 0.000 2.617 223 G HA2 0.383 4.344 3.960 0.001 0.000 0.686 223 G HA3 0.383 4.344 3.960 0.001 0.000 0.686 223 G C -0.435 174.448 174.900 -0.027 0.000 1.214 223 G CA -0.684 44.403 45.100 -0.021 0.000 0.796 223 G HN 0.683 nan 8.290 nan 0.000 0.654 224 G N -1.192 107.587 108.800 -0.034 0.000 2.682 224 G HA2 0.939 4.900 3.960 0.001 0.000 0.303 224 G HA3 0.939 4.900 3.960 0.001 0.000 0.303 224 G C -0.977 173.891 174.900 -0.055 0.000 1.341 224 G CA 0.537 45.614 45.100 -0.038 0.000 0.784 224 G HN 1.310 nan 8.290 nan 0.000 0.497 225 T N 0.531 115.038 114.554 -0.077 0.000 2.881 225 T HA 0.720 5.070 4.350 0.001 0.000 0.290 225 T C -0.791 173.769 174.700 -0.234 0.000 1.000 225 T CA -0.256 61.739 62.100 -0.174 0.000 0.978 225 T CB 1.795 70.548 68.868 -0.191 0.000 0.997 225 T HN 0.565 nan 8.240 nan 0.000 0.443 226 T N 2.843 117.218 114.554 -0.299 0.000 2.893 226 T HA 0.679 5.030 4.350 0.001 0.000 0.293 226 T C -1.151 173.277 174.700 -0.454 0.000 1.027 226 T CA -0.528 61.388 62.100 -0.307 0.000 0.988 226 T CB 0.805 69.549 68.868 -0.208 0.000 1.043 226 T HN 0.349 nan 8.240 nan 0.000 0.461 227 F N 1.726 121.539 119.950 -0.228 0.000 2.480 227 F HA 0.751 5.278 4.527 0.001 0.000 0.329 227 F C -0.468 175.143 175.800 -0.314 0.000 1.091 227 F CA -1.018 56.939 58.000 -0.072 0.000 0.972 227 F CB 1.303 40.304 39.000 0.003 0.000 1.150 227 F HN 0.451 nan 8.300 nan 0.000 0.467 228 F N 0.447 120.570 119.950 0.288 0.000 2.576 228 F HA 0.421 4.949 4.527 0.001 0.000 0.313 228 F C -0.318 175.621 175.800 0.231 0.000 1.078 228 F CA -1.219 56.919 58.000 0.229 0.000 0.921 228 F CB 1.893 40.993 39.000 0.167 0.000 1.232 228 F HN 0.288 nan 8.300 nan 0.000 0.459 229 Q N 3.962 124.004 119.800 0.403 0.000 2.288 229 Q HA 0.385 4.725 4.340 0.001 0.000 0.258 229 Q C -2.755 173.434 176.000 0.314 0.000 0.957 229 Q CA -1.955 54.051 55.803 0.339 0.000 0.919 229 Q CB 1.304 30.253 28.738 0.353 0.000 1.185 229 Q HN 0.141 nan 8.270 nan 0.000 0.408 230 P HA -0.092 nan 4.420 nan 0.000 0.263 230 P C 0.098 177.476 177.300 0.130 0.000 1.195 230 P CA 0.079 63.279 63.100 0.168 0.000 0.762 230 P CB 0.906 32.681 31.700 0.125 0.000 0.799 231 V N 3.817 123.792 119.914 0.102 0.000 2.626 231 V HA -0.193 3.928 4.120 0.001 0.000 0.252 231 V C 1.992 178.048 176.094 -0.064 0.000 1.067 231 V CA 2.761 65.082 62.300 0.036 0.000 1.081 231 V CB -1.220 30.606 31.823 0.005 0.000 0.686 231 V HN 0.684 nan 8.190 nan 0.000 0.468 232 T N -2.619 111.903 114.554 -0.054 0.000 2.788 232 T HA -0.235 4.116 4.350 0.001 0.000 0.268 232 T C 1.645 176.277 174.700 -0.114 0.000 1.044 232 T CA 1.714 63.765 62.100 -0.081 0.000 1.139 232 T CB -0.440 68.397 68.868 -0.051 0.000 0.867 232 T HN 0.617 nan 8.240 nan 0.000 0.454 233 E N 1.815 121.956 120.200 -0.098 0.000 2.077 233 E HA 0.038 4.389 4.350 0.001 0.000 0.193 233 E C 2.112 178.464 176.600 -0.414 0.000 0.989 233 E CA 0.888 57.203 56.400 -0.141 0.000 0.800 233 E CB -0.325 29.377 29.700 0.003 0.000 0.746 233 E HN 0.659 nan 8.360 nan 0.000 0.452 234 A N 1.116 123.600 122.820 -0.561 0.000 2.176 234 A HA 0.023 4.344 4.320 0.001 0.000 0.214 234 A C 1.709 178.979 177.584 -0.522 0.000 1.327 234 A CA 0.169 51.635 52.037 -0.952 0.000 1.015 234 A CB -0.819 17.789 19.000 -0.654 0.000 0.818 234 A HN 0.140 nan 8.150 nan 0.000 0.500 235 V N -1.215 118.582 119.914 -0.195 0.000 2.210 235 V HA -0.523 3.598 4.120 0.001 0.000 0.167 235 V C 2.788 178.764 176.094 -0.197 0.000 1.526 235 V CA 2.833 65.040 62.300 -0.155 0.000 1.731 235 V CB -1.716 30.032 31.823 -0.125 0.000 1.205 235 V HN 0.848 nan 8.190 nan 0.000 0.577 236 A N -1.948 120.666 122.820 -0.344 0.000 1.917 236 A HA -0.240 4.081 4.320 0.001 0.000 0.219 236 A C 1.703 179.058 177.584 -0.382 0.000 1.182 236 A CA 2.623 54.398 52.037 -0.438 0.000 0.633 236 A CB -0.526 18.000 19.000 -0.790 0.000 0.819 236 A HN 0.763 nan 8.150 nan 0.000 0.448 237 Y N -1.144 119.063 120.300 -0.154 0.000 2.458 237 Y HA 0.395 4.946 4.550 0.002 0.000 0.256 237 Y C 1.753 177.558 175.900 -0.157 0.000 1.159 237 Y CA -0.511 57.486 58.100 -0.171 0.000 1.261 237 Y CB -0.527 37.773 38.460 -0.267 0.000 1.119 237 Y HN 0.427 nan 8.280 nan 0.000 0.524 238 G N 1.196 109.993 108.800 -0.004 0.000 2.273 238 G HA2 -0.207 3.753 3.960 0.001 0.000 0.280 238 G HA3 -0.207 3.753 3.960 0.001 0.000 0.280 238 G C 0.033 174.925 174.900 -0.013 0.000 1.047 238 G CA 0.413 45.505 45.100 -0.014 0.000 0.869 238 G HN 0.433 nan 8.290 nan 0.000 0.502 239 V N -3.651 116.252 119.914 -0.018 0.000 2.994 239 V HA 0.991 5.112 4.120 0.001 0.000 0.318 239 V C 0.244 176.344 176.094 0.009 0.000 1.085 239 V CA -0.420 61.878 62.300 -0.002 0.000 0.998 239 V CB 2.166 33.972 31.823 -0.028 0.000 1.063 239 V HN 0.646 nan 8.190 nan 0.000 0.447 240 S N 0.486 116.215 115.700 0.048 0.000 2.569 240 S HA 0.730 5.201 4.470 0.001 0.000 0.280 240 S C -0.351 174.313 174.600 0.106 0.000 1.111 240 S CA -0.359 57.868 58.200 0.045 0.000 0.887 240 S CB 1.810 65.035 63.200 0.042 0.000 1.095 240 S HN 1.567 nan 8.310 nan 0.000 0.476 241 V N 1.369 121.299 119.914 0.026 0.000 2.881 241 V HA 0.726 4.847 4.120 0.001 0.000 0.303 241 V C -0.649 175.498 176.094 0.088 0.000 1.070 241 V CA -0.118 62.168 62.300 -0.022 0.000 1.074 241 V CB -0.272 31.456 31.823 -0.159 0.000 1.012 241 V HN 0.940 nan 8.190 nan 0.000 0.482 242 Y N 0.000 120.333 120.300 0.055 0.000 2.660 242 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.135 58.100 0.059 0.000 1.940 242 Y CB 0.000 38.513 38.460 0.088 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758