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 3lkv_1_A DATA FIRST_RESID 26 DATA SEQUENCE KTAKVAVSQI VEHPALDATR QGLLDGLKAK GYEEGKNLEF DYKTAQGNPA DATA SEQUENCE IAVQIARQFV GENPDVLVGI ATPTAQALVS ATKTIPIVFT AVTDPVGAKL DATA SEQUENCE VKQLEQPGKN VTGLSDLSPV EQHVELIKEI LPNVKSIGVV YNPGEANAVS DATA SEQUENCE LXELLKLSAA KHGIKLVEAT ALKSADVQSA TQAIAEKSDV IYALIDNTVA DATA SEQUENCE SAIEGXIVAA NQAKTPVFGA ATSYVERGAI ASLGFDYYQI GVQTADYVAA DATA SEQUENCE ILEGKEPGSL DVQVAKGSDL VINKTAAEQL GITIPEAVLA RATSTK 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 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.635 176.600 0.059 0.000 0.988 26 K CA 0.000 56.311 56.287 0.041 0.000 0.838 26 K CB 0.000 32.517 32.500 0.028 0.000 1.064 27 T N 2.131 116.716 114.554 0.052 0.000 2.814 27 T HA 0.424 4.774 4.350 -0.000 0.000 0.297 27 T C -0.152 174.589 174.700 0.069 0.000 0.956 27 T CA 0.070 62.210 62.100 0.068 0.000 1.123 27 T CB 1.214 70.112 68.868 0.050 0.000 0.902 27 T HN 0.313 nan 8.240 nan 0.000 0.528 28 A N 4.034 126.917 122.820 0.104 0.000 2.440 28 A HA 0.416 4.736 4.320 -0.000 0.000 0.251 28 A C 0.378 177.966 177.584 0.006 0.000 1.089 28 A CA -0.324 51.733 52.037 0.034 0.000 0.779 28 A CB 0.191 19.173 19.000 -0.031 0.000 1.022 28 A HN 0.778 nan 8.150 nan 0.000 0.492 29 K N 2.635 123.014 120.400 -0.035 0.000 2.425 29 K HA 0.550 4.870 4.320 -0.000 0.000 0.259 29 K C -1.619 174.913 176.600 -0.113 0.000 0.978 29 K CA -0.331 55.922 56.287 -0.056 0.000 0.883 29 K CB 1.175 33.642 32.500 -0.055 0.000 1.110 29 K HN 0.429 nan 8.250 nan 0.000 0.436 30 V N 3.191 123.025 119.914 -0.132 0.000 2.409 30 V HA 0.624 4.743 4.120 -0.000 0.000 0.291 30 V C -0.573 175.289 176.094 -0.387 0.000 1.020 30 V CA -0.889 61.287 62.300 -0.206 0.000 0.848 30 V CB 1.413 33.170 31.823 -0.110 0.000 0.990 30 V HN 0.882 nan 8.190 nan 0.000 0.430 31 A N 4.926 127.449 122.820 -0.494 0.000 2.304 31 A HA 0.849 5.169 4.320 -0.000 0.000 0.314 31 A C -0.843 176.360 177.584 -0.636 0.000 1.187 31 A CA -0.518 51.008 52.037 -0.851 0.000 0.810 31 A CB 1.439 19.634 19.000 -1.341 0.000 1.183 31 A HN 0.662 nan 8.150 nan 0.000 0.487 32 V N 2.167 121.797 119.914 -0.474 0.000 2.409 32 V HA 0.586 4.706 4.120 -0.000 0.000 0.291 32 V C 0.323 176.543 176.094 0.210 0.000 1.020 32 V CA -0.393 61.828 62.300 -0.131 0.000 0.848 32 V CB 1.443 33.143 31.823 -0.205 0.000 0.990 32 V HN 0.876 nan 8.190 nan 0.000 0.430 33 S N 4.468 120.305 115.700 0.228 0.000 2.454 33 S HA 0.641 5.111 4.470 -0.000 0.000 0.306 33 S C -0.820 173.856 174.600 0.125 0.000 1.100 33 S CA -0.492 57.828 58.200 0.200 0.000 1.087 33 S CB 1.404 64.717 63.200 0.190 0.000 1.019 33 S HN 0.823 nan 8.310 nan 0.000 0.480 34 Q N 3.995 123.853 119.800 0.098 0.000 2.305 34 Q HA 0.396 4.736 4.340 -0.000 0.000 0.271 34 Q C 0.351 176.379 176.000 0.048 0.000 1.046 34 Q CA -0.664 55.202 55.803 0.105 0.000 0.798 34 Q CB 1.464 30.341 28.738 0.231 0.000 1.286 34 Q HN 0.752 nan 8.270 nan 0.000 0.435 35 I N 3.813 124.405 120.570 0.037 0.000 2.286 35 I HA -0.007 4.163 4.170 -0.000 0.000 0.248 35 I C -0.012 176.127 176.117 0.036 0.000 1.115 35 I CA 1.358 62.675 61.300 0.030 0.000 1.392 35 I CB 0.528 38.555 38.000 0.045 0.000 1.065 35 I HN 0.396 nan 8.210 nan 0.000 0.418 36 V N -0.182 119.761 119.914 0.048 0.000 3.225 36 V HA 0.285 4.405 4.120 -0.000 0.000 0.293 36 V C -1.239 174.881 176.094 0.044 0.000 1.405 36 V CA -0.922 61.418 62.300 0.067 0.000 1.038 36 V CB 2.075 33.967 31.823 0.114 0.000 1.123 36 V HN 0.185 nan 8.190 nan 0.000 0.447 37 E N 4.176 124.419 120.200 0.073 0.000 2.003 37 E HA 0.404 4.754 4.350 -0.000 0.000 0.279 37 E C -1.064 175.587 176.600 0.086 0.000 1.132 37 E CA -0.065 56.367 56.400 0.054 0.000 0.888 37 E CB 0.217 29.972 29.700 0.092 0.000 1.056 37 E HN 0.749 nan 8.360 nan 0.000 0.399 38 H N 0.702 119.791 119.070 0.032 0.000 2.865 38 H HA 0.350 4.906 4.556 -0.000 0.000 0.372 38 H C -2.503 172.824 175.328 -0.001 0.000 1.173 38 H CA -2.659 53.400 56.048 0.019 0.000 1.147 38 H CB 1.084 30.860 29.762 0.024 0.000 1.805 38 H HN 0.000 nan 8.280 nan 0.000 0.553 39 P HA -0.207 nan 4.420 nan 0.000 0.216 39 P C 1.374 178.681 177.300 0.011 0.000 1.150 39 P CA 2.663 65.803 63.100 0.067 0.000 0.843 39 P CB -0.210 31.537 31.700 0.079 0.000 0.787 40 A N -0.631 122.191 122.820 0.004 0.000 1.908 40 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 40 A C 2.198 179.626 177.584 -0.260 0.000 1.181 40 A CA 1.524 53.428 52.037 -0.222 0.000 0.627 40 A CB -1.580 17.061 19.000 -0.598 0.000 0.818 40 A HN 0.133 nan 8.150 nan 0.000 0.445 41 L N -0.799 120.193 121.223 -0.386 0.000 2.156 41 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 41 L C 1.829 178.622 176.870 -0.128 0.000 1.095 41 L CA 1.067 55.733 54.840 -0.291 0.000 0.770 41 L CB -0.684 41.111 42.059 -0.439 0.000 0.914 41 L HN 0.254 nan 8.230 nan 0.000 0.439 42 D N 0.648 120.980 120.400 -0.114 0.000 2.178 42 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 42 D C 2.231 178.540 176.300 0.014 0.000 0.974 42 D CA 1.397 55.368 54.000 -0.048 0.000 0.841 42 D CB 0.072 40.854 40.800 -0.031 0.000 0.953 42 D HN 0.281 nan 8.370 nan 0.000 0.478 43 A N 0.169 123.023 122.820 0.056 0.000 1.929 43 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 43 A C 2.321 180.003 177.584 0.164 0.000 1.176 43 A CA 1.704 53.838 52.037 0.162 0.000 0.628 43 A CB -0.756 18.371 19.000 0.212 0.000 0.816 43 A HN 0.180 nan 8.150 nan 0.000 0.444 44 T N -0.604 114.023 114.554 0.121 0.000 2.746 44 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 44 T C 2.077 176.801 174.700 0.040 0.000 1.039 44 T CA 1.619 63.778 62.100 0.097 0.000 1.142 44 T CB -0.221 68.719 68.868 0.121 0.000 0.866 44 T HN 0.564 nan 8.240 nan 0.000 0.444 45 R N 0.545 121.069 120.500 0.039 0.000 2.096 45 R HA -0.117 4.222 4.340 -0.000 0.000 0.235 45 R C 2.571 178.898 176.300 0.044 0.000 1.127 45 R CA 1.404 57.538 56.100 0.056 0.000 0.968 45 R CB -0.172 30.123 30.300 -0.008 0.000 0.861 45 R HN 0.212 nan 8.270 nan 0.000 0.440 46 Q N -0.202 119.619 119.800 0.035 0.000 2.079 46 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 46 Q C 1.836 177.830 176.000 -0.011 0.000 0.974 46 Q CA 2.089 57.922 55.803 0.051 0.000 0.840 46 Q CB -0.655 28.182 28.738 0.166 0.000 0.898 46 Q HN 0.454 nan 8.270 nan 0.000 0.430 47 G N 0.680 109.380 108.800 -0.166 0.000 2.440 47 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 47 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 47 G C 1.331 176.041 174.900 -0.317 0.000 1.154 47 G CA 0.987 45.697 45.100 -0.651 0.000 0.767 47 G HN 0.425 nan 8.290 nan 0.000 0.552 48 L N 0.152 121.296 121.223 -0.132 0.000 2.017 48 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 48 L C 2.540 179.374 176.870 -0.060 0.000 1.073 48 L CA 1.702 56.520 54.840 -0.035 0.000 0.745 48 L CB -0.730 41.384 42.059 0.093 0.000 0.894 48 L HN 0.181 nan 8.230 nan 0.000 0.432 49 L N -0.142 120.987 121.223 -0.156 0.000 2.012 49 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 49 L C 2.051 178.802 176.870 -0.199 0.000 1.073 49 L CA 2.120 56.735 54.840 -0.375 0.000 0.748 49 L CB -0.999 40.728 42.059 -0.552 0.000 0.891 49 L HN 0.359 nan 8.230 nan 0.000 0.431 50 D N -0.687 119.641 120.400 -0.120 0.000 2.144 50 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 50 D C 2.126 178.399 176.300 -0.045 0.000 0.978 50 D CA 1.308 55.281 54.000 -0.046 0.000 0.833 50 D CB -0.562 40.275 40.800 0.062 0.000 0.961 50 D HN 0.506 nan 8.370 nan 0.000 0.470 51 G N 0.688 109.439 108.800 -0.082 0.000 2.408 51 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 51 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 51 G C 1.761 176.664 174.900 0.004 0.000 1.150 51 G CA 0.172 45.244 45.100 -0.047 0.000 0.776 51 G HN 0.235 nan 8.290 nan 0.000 0.542 52 L N -0.029 121.199 121.223 0.008 0.000 2.046 52 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 52 L C 2.804 179.740 176.870 0.109 0.000 1.077 52 L CA 1.508 56.401 54.840 0.088 0.000 0.747 52 L CB -0.305 41.793 42.059 0.065 0.000 0.896 52 L HN 0.222 nan 8.230 nan 0.000 0.432 53 K N 0.384 120.799 120.400 0.024 0.000 2.009 53 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 53 K C 2.091 178.694 176.600 0.005 0.000 1.049 53 K CA 1.596 57.888 56.287 0.007 0.000 0.929 53 K CB -0.176 32.310 32.500 -0.022 0.000 0.714 53 K HN 0.270 nan 8.250 nan 0.000 0.440 54 A N 1.000 123.825 122.820 0.008 0.000 2.019 54 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 54 A C 1.505 179.092 177.584 0.005 0.000 1.164 54 A CA 1.370 53.410 52.037 0.004 0.000 0.644 54 A CB -0.226 18.778 19.000 0.008 0.000 0.805 54 A HN 0.187 nan 8.150 nan 0.000 0.449 55 K N -1.016 119.407 120.400 0.038 0.000 2.458 55 K HA 0.156 4.476 4.320 -0.000 0.000 0.194 55 K C 1.074 177.634 176.600 -0.067 0.000 1.024 55 K CA 0.691 57.008 56.287 0.049 0.000 1.108 55 K CB -0.280 32.328 32.500 0.179 0.000 0.846 55 K HN 0.771 nan 8.250 nan 0.000 0.518 56 G N 1.046 109.777 108.800 -0.115 0.000 2.157 56 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 56 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 56 G C -0.478 174.170 174.900 -0.420 0.000 0.979 56 G CA -0.197 44.746 45.100 -0.262 0.000 0.650 56 G HN 0.293 nan 8.290 nan 0.000 0.529 57 Y N 1.210 121.501 120.300 -0.015 0.000 2.417 57 Y HA 0.615 5.165 4.550 -0.000 0.000 0.336 57 Y C 0.568 176.453 175.900 -0.025 0.000 0.961 57 Y CA -0.725 57.369 58.100 -0.010 0.000 1.215 57 Y CB 1.095 39.557 38.460 0.003 0.000 1.120 57 Y HN 0.191 nan 8.280 nan 0.000 0.499 58 E N 2.522 122.766 120.200 0.074 0.000 2.210 58 E HA 0.230 4.580 4.350 -0.000 0.000 0.266 58 E C -0.832 175.787 176.600 0.032 0.000 0.883 58 E CA -0.904 55.510 56.400 0.023 0.000 0.761 58 E CB 1.689 31.385 29.700 -0.006 0.000 1.156 58 E HN 0.601 nan 8.360 nan 0.000 0.412 59 E N 0.493 120.696 120.200 0.005 0.000 2.414 59 E HA 0.109 4.459 4.350 -0.000 0.000 0.263 59 E C 0.775 177.388 176.600 0.020 0.000 1.000 59 E CA 0.854 57.265 56.400 0.019 0.000 0.914 59 E CB 0.753 30.445 29.700 -0.013 0.000 0.948 59 E HN 0.879 nan 8.360 nan 0.000 0.444 60 G N 2.991 111.811 108.800 0.034 0.000 2.241 60 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 60 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 60 G C 0.810 175.724 174.900 0.023 0.000 0.998 60 G CA 0.691 45.806 45.100 0.026 0.000 0.621 60 G HN 0.536 nan 8.290 nan 0.000 0.519 61 K N -0.553 119.862 120.400 0.025 0.000 2.506 61 K HA 0.175 4.495 4.320 -0.000 0.000 0.237 61 K C 1.300 177.919 176.600 0.031 0.000 1.276 61 K CA 0.482 56.781 56.287 0.018 0.000 0.753 61 K CB -0.049 32.453 32.500 0.003 0.000 1.627 61 K HN 0.294 nan 8.250 nan 0.000 0.397 62 N N 0.929 119.657 118.700 0.047 0.000 2.241 62 N HA 0.114 4.854 4.740 -0.000 0.000 0.238 62 N C -0.692 174.902 175.510 0.140 0.000 1.244 62 N CA -0.174 52.921 53.050 0.075 0.000 0.880 62 N CB 0.481 38.997 38.487 0.048 0.000 1.179 62 N HN 0.072 nan 8.380 nan 0.000 0.513 63 L N 0.531 121.829 121.223 0.126 0.000 2.409 63 L HA 0.515 4.855 4.340 -0.000 0.000 0.272 63 L C -0.981 175.960 176.870 0.120 0.000 0.980 63 L CA -0.488 54.442 54.840 0.150 0.000 0.826 63 L CB 2.160 44.324 42.059 0.176 0.000 1.268 63 L HN 0.142 nan 8.230 nan 0.000 0.407 64 E N 4.677 124.941 120.200 0.108 0.000 2.113 64 E HA 0.265 4.615 4.350 -0.000 0.000 0.273 64 E C -1.901 174.783 176.600 0.140 0.000 0.924 64 E CA -0.582 55.879 56.400 0.103 0.000 0.764 64 E CB 0.935 30.665 29.700 0.051 0.000 1.104 64 E HN 0.587 nan 8.360 nan 0.000 0.406 65 F N 5.211 125.157 119.950 -0.006 0.000 2.366 65 F HA 0.335 4.862 4.527 -0.000 0.000 0.366 65 F C -0.876 174.934 175.800 0.016 0.000 1.096 65 F CA -0.745 57.246 58.000 -0.014 0.000 1.060 65 F CB 0.694 39.695 39.000 0.001 0.000 1.282 65 F HN 0.365 nan 8.300 nan 0.000 0.450 66 D N 4.383 124.662 120.400 -0.202 0.000 2.229 66 D HA 0.236 4.876 4.640 -0.000 0.000 0.249 66 D C -1.524 174.686 176.300 -0.150 0.000 1.027 66 D CA 0.153 54.093 54.000 -0.100 0.000 0.923 66 D CB 1.974 42.687 40.800 -0.144 0.000 1.174 66 D HN 0.516 nan 8.370 nan 0.000 0.443 67 Y N 0.656 120.948 120.300 -0.014 0.000 2.441 67 Y HA 0.360 4.910 4.550 -0.000 0.000 0.334 67 Y C -1.665 174.346 175.900 0.186 0.000 1.061 67 Y CA -0.708 57.416 58.100 0.041 0.000 1.032 67 Y CB 1.349 39.828 38.460 0.032 0.000 1.266 67 Y HN 0.011 nan 8.280 nan 0.000 0.441 68 K N 3.733 123.752 120.400 -0.634 0.000 2.501 68 K HA 0.396 4.716 4.320 -0.000 0.000 0.252 68 K C -1.152 175.024 176.600 -0.705 0.000 0.934 68 K CA -0.706 55.166 56.287 -0.691 0.000 0.797 68 K CB 2.210 34.444 32.500 -0.443 0.000 1.270 68 K HN 0.788 nan 8.250 nan 0.000 0.431 69 T N -0.159 114.069 114.554 -0.544 0.000 2.859 69 T HA 0.510 4.860 4.350 -0.000 0.000 0.281 69 T C 0.690 175.300 174.700 -0.149 0.000 1.005 69 T CA -0.269 61.701 62.100 -0.217 0.000 1.025 69 T CB 1.086 69.930 68.868 -0.039 0.000 0.977 69 T HN 0.512 nan 8.240 nan 0.000 0.458 70 A N 3.285 126.052 122.820 -0.089 0.000 2.238 70 A HA 0.208 4.528 4.320 -0.000 0.000 0.208 70 A C 1.051 178.610 177.584 -0.042 0.000 1.177 70 A CA 0.447 52.440 52.037 -0.074 0.000 0.804 70 A CB -0.715 18.251 19.000 -0.056 0.000 0.823 70 A HN 1.051 nan 8.150 nan 0.000 0.482 71 Q N -2.260 117.526 119.800 -0.023 0.000 2.457 71 Q HA -0.270 4.070 4.340 -0.000 0.000 0.283 71 Q C 0.945 176.949 176.000 0.006 0.000 1.234 71 Q CA 0.578 56.380 55.803 -0.002 0.000 0.877 71 Q CB -2.421 26.309 28.738 -0.013 0.000 1.250 71 Q HN 1.669 nan 8.270 nan 0.000 0.481 72 G N -0.347 108.462 108.800 0.015 0.000 2.184 72 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.264 72 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.264 72 G C -0.030 174.873 174.900 0.005 0.000 0.975 72 G CA 0.214 45.327 45.100 0.021 0.000 0.642 72 G HN 0.426 nan 8.290 nan 0.000 0.536 73 N N 1.001 119.696 118.700 -0.008 0.000 2.419 73 N HA 0.429 5.169 4.740 -0.000 0.000 0.264 73 N C -1.135 174.363 175.510 -0.019 0.000 1.031 73 N CA -1.854 51.186 53.050 -0.016 0.000 0.951 73 N CB 1.759 40.231 38.487 -0.025 0.000 1.101 73 N HN -0.022 nan 8.380 nan 0.000 0.488 74 P HA -0.005 nan 4.420 nan 0.000 0.221 74 P C 0.644 177.930 177.300 -0.024 0.000 1.150 74 P CA 0.838 63.929 63.100 -0.015 0.000 0.800 74 P CB 0.347 32.042 31.700 -0.009 0.000 0.787 75 A N -0.488 122.316 122.820 -0.027 0.000 1.872 75 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 75 A C 2.131 179.687 177.584 -0.047 0.000 1.187 75 A CA 1.150 53.167 52.037 -0.033 0.000 0.614 75 A CB -1.459 17.523 19.000 -0.030 0.000 0.826 75 A HN 0.088 nan 8.150 nan 0.000 0.442 76 I N 0.052 120.590 120.570 -0.053 0.000 2.286 76 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 76 I C 2.935 178.997 176.117 -0.092 0.000 1.115 76 I CA 0.918 62.172 61.300 -0.076 0.000 1.392 76 I CB -0.402 37.552 38.000 -0.076 0.000 1.065 76 I HN 0.346 nan 8.210 nan 0.000 0.418 77 A N 0.664 123.442 122.820 -0.069 0.000 1.917 77 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 77 A C 2.454 179.996 177.584 -0.070 0.000 1.182 77 A CA 2.102 54.099 52.037 -0.066 0.000 0.633 77 A CB -0.999 17.980 19.000 -0.035 0.000 0.819 77 A HN 0.268 nan 8.150 nan 0.000 0.448 78 V N -0.426 119.453 119.914 -0.057 0.000 2.358 78 V HA -0.280 3.839 4.120 -0.000 0.000 0.246 78 V C 2.604 178.655 176.094 -0.072 0.000 1.047 78 V CA 2.162 64.432 62.300 -0.050 0.000 1.035 78 V CB -0.839 30.962 31.823 -0.036 0.000 0.658 78 V HN 0.644 nan 8.190 nan 0.000 0.452 79 Q N -0.580 119.167 119.800 -0.088 0.000 2.119 79 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 79 Q C 2.254 178.150 176.000 -0.172 0.000 0.972 79 Q CA 1.592 57.330 55.803 -0.108 0.000 0.847 79 Q CB -0.189 28.490 28.738 -0.099 0.000 0.903 79 Q HN 0.585 nan 8.270 nan 0.000 0.433 80 I N 0.480 120.911 120.570 -0.231 0.000 2.179 80 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 80 I C 2.419 178.313 176.117 -0.372 0.000 1.088 80 I CA 0.983 62.028 61.300 -0.424 0.000 1.357 80 I CB -0.393 37.343 38.000 -0.440 0.000 1.051 80 I HN 0.169 nan 8.210 nan 0.000 0.409 81 A N 0.945 123.669 122.820 -0.161 0.000 1.908 81 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 81 A C 2.372 179.950 177.584 -0.010 0.000 1.181 81 A CA 1.755 53.774 52.037 -0.029 0.000 0.627 81 A CB -0.623 18.375 19.000 -0.003 0.000 0.818 81 A HN 0.345 nan 8.150 nan 0.000 0.445 82 R N -1.080 119.392 120.500 -0.046 0.000 2.075 82 R HA -0.133 4.206 4.340 -0.000 0.000 0.232 82 R C 2.535 178.824 176.300 -0.018 0.000 1.126 82 R CA 1.538 57.623 56.100 -0.024 0.000 0.963 82 R CB -0.316 29.964 30.300 -0.034 0.000 0.858 82 R HN 0.770 nan 8.270 nan 0.000 0.435 83 Q N -0.044 119.713 119.800 -0.071 0.000 2.046 83 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 83 Q C 1.586 177.628 176.000 0.070 0.000 0.975 83 Q CA 1.416 57.188 55.803 -0.052 0.000 0.836 83 Q CB 0.040 28.681 28.738 -0.161 0.000 0.896 83 Q HN 0.164 nan 8.270 nan 0.000 0.428 84 F N -0.256 119.671 119.950 -0.039 0.000 2.134 84 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 84 F C 2.268 178.050 175.800 -0.031 0.000 1.097 84 F CA 0.613 58.588 58.000 -0.041 0.000 1.264 84 F CB -0.913 38.056 39.000 -0.051 0.000 1.001 84 F HN -0.039 nan 8.300 nan 0.000 0.479 85 V N -0.197 119.820 119.914 0.173 0.000 2.469 85 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 85 V C 2.591 178.720 176.094 0.059 0.000 1.064 85 V CA 1.931 64.282 62.300 0.086 0.000 1.066 85 V CB -1.479 30.377 31.823 0.056 0.000 0.667 85 V HN 0.442 nan 8.190 nan 0.000 0.461 86 G N -0.900 107.935 108.800 0.059 0.000 2.598 86 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.215 86 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.215 86 G C 1.189 176.114 174.900 0.042 0.000 1.131 86 G CA 0.204 45.328 45.100 0.039 0.000 0.785 86 G HN 0.590 nan 8.290 nan 0.000 0.539 87 E N 0.911 121.147 120.200 0.061 0.000 2.444 87 E HA 0.052 4.402 4.350 -0.000 0.000 0.191 87 E C 0.044 176.654 176.600 0.017 0.000 1.041 87 E CA -0.483 55.945 56.400 0.046 0.000 0.883 87 E CB 0.094 29.840 29.700 0.076 0.000 1.024 87 E HN 0.232 nan 8.360 nan 0.000 0.470 88 N N 2.474 121.183 118.700 0.014 0.000 2.669 88 N HA -0.126 4.614 4.740 -0.000 0.000 0.266 88 N C -2.465 173.030 175.510 -0.025 0.000 1.024 88 N CA 0.638 53.687 53.050 -0.003 0.000 0.766 88 N CB -0.981 37.507 38.487 0.001 0.000 0.898 88 N HN 0.313 nan 8.380 nan 0.000 0.548 89 P HA 0.197 nan 4.420 nan 0.000 0.276 89 P C 0.531 177.789 177.300 -0.070 0.000 1.252 89 P CA -0.267 62.780 63.100 -0.088 0.000 0.802 89 P CB 1.160 32.760 31.700 -0.168 0.000 1.035 90 D N -0.611 119.744 120.400 -0.075 0.000 2.149 90 D HA 0.022 4.662 4.640 -0.000 0.000 0.201 90 D C 0.341 176.597 176.300 -0.074 0.000 0.972 90 D CA 1.408 55.370 54.000 -0.063 0.000 0.835 90 D CB 0.291 41.053 40.800 -0.065 0.000 0.966 90 D HN 0.104 nan 8.370 nan 0.000 0.476 91 V N 1.101 120.954 119.914 -0.102 0.000 2.851 91 V HA 0.301 4.421 4.120 -0.000 0.000 0.307 91 V C -0.538 175.478 176.094 -0.130 0.000 1.129 91 V CA -0.761 61.479 62.300 -0.099 0.000 0.932 91 V CB 2.755 34.517 31.823 -0.102 0.000 1.024 91 V HN -0.092 nan 8.190 nan 0.000 0.426 92 L N 4.011 125.175 121.223 -0.097 0.000 2.317 92 L HA 0.730 5.070 4.340 -0.000 0.000 0.281 92 L C -0.687 176.140 176.870 -0.071 0.000 1.024 92 L CA -0.762 54.017 54.840 -0.101 0.000 0.810 92 L CB 1.966 44.005 42.059 -0.034 0.000 1.240 92 L HN 0.385 nan 8.230 nan 0.000 0.427 93 V N 1.804 121.671 119.914 -0.078 0.000 2.444 93 V HA 0.563 4.682 4.120 -0.000 0.000 0.294 93 V C 0.353 176.460 176.094 0.023 0.000 1.022 93 V CA -0.534 61.742 62.300 -0.040 0.000 0.850 93 V CB 1.655 33.440 31.823 -0.064 0.000 0.992 93 V HN 0.852 nan 8.190 nan 0.000 0.426 94 G N 5.365 114.203 108.800 0.063 0.000 2.415 94 G HA2 0.656 4.616 3.960 -0.000 0.000 0.317 94 G HA3 0.656 4.616 3.960 -0.000 0.000 0.317 94 G C -0.589 174.373 174.900 0.103 0.000 1.152 94 G CA -0.414 44.743 45.100 0.094 0.000 0.956 94 G HN 0.648 nan 8.290 nan 0.000 0.458 95 I N 2.449 123.071 120.570 0.087 0.000 2.304 95 I HA 0.501 4.671 4.170 -0.000 0.000 0.291 95 I C 0.658 176.815 176.117 0.066 0.000 1.018 95 I CA 0.123 61.470 61.300 0.079 0.000 1.260 95 I CB 0.952 38.993 38.000 0.068 0.000 1.390 95 I HN 0.836 nan 8.210 nan 0.000 0.475 96 A N 4.484 127.348 122.820 0.073 0.000 2.436 96 A HA -0.127 4.192 4.320 -0.000 0.000 0.686 96 A C 0.806 178.414 177.584 0.039 0.000 0.139 96 A CA 0.058 52.132 52.037 0.061 0.000 0.025 96 A CB -1.277 17.757 19.000 0.057 0.000 3.974 96 A HN 0.707 nan 8.150 nan 0.000 0.548 97 T N 1.660 116.227 114.554 0.022 0.000 2.737 97 T HA 0.007 4.357 4.350 -0.000 0.000 0.265 97 T C -0.629 174.065 174.700 -0.011 0.000 1.038 97 T CA 2.372 64.460 62.100 -0.020 0.000 1.144 97 T CB -0.789 68.066 68.868 -0.023 0.000 0.866 97 T HN 0.657 nan 8.240 nan 0.000 0.434 98 P HA -0.025 nan 4.420 nan 0.000 0.219 98 P C 1.662 178.965 177.300 0.006 0.000 1.150 98 P CA 1.242 64.346 63.100 0.007 0.000 0.814 98 P CB -0.394 31.315 31.700 0.015 0.000 0.787 99 T N -2.144 112.420 114.554 0.016 0.000 2.896 99 T HA 0.067 4.417 4.350 -0.000 0.000 0.263 99 T C 2.007 176.726 174.700 0.032 0.000 1.050 99 T CA 0.997 63.109 62.100 0.021 0.000 1.140 99 T CB -1.119 67.768 68.868 0.031 0.000 0.877 99 T HN -0.020 nan 8.240 nan 0.000 0.457 100 A N 1.941 124.781 122.820 0.034 0.000 1.902 100 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 100 A C 2.456 180.051 177.584 0.018 0.000 1.181 100 A CA 1.563 53.626 52.037 0.044 0.000 0.623 100 A CB -0.830 18.191 19.000 0.033 0.000 0.818 100 A HN 0.572 nan 8.150 nan 0.000 0.443 101 Q N -0.772 119.024 119.800 -0.008 0.000 2.084 101 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 101 Q C 2.405 178.406 176.000 0.001 0.000 0.978 101 Q CA 1.408 57.203 55.803 -0.013 0.000 0.844 101 Q CB -0.381 28.345 28.738 -0.020 0.000 0.898 101 Q HN 0.696 nan 8.270 nan 0.000 0.426 102 A N 0.680 123.502 122.820 0.004 0.000 1.969 102 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 102 A C 2.025 179.618 177.584 0.015 0.000 1.169 102 A CA 0.940 52.978 52.037 0.002 0.000 0.635 102 A CB -0.526 18.470 19.000 -0.008 0.000 0.810 102 A HN 0.272 nan 8.150 nan 0.000 0.445 103 L N -0.712 120.530 121.223 0.031 0.000 2.056 103 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 103 L C 2.476 179.369 176.870 0.040 0.000 1.078 103 L CA 0.978 55.847 54.840 0.048 0.000 0.749 103 L CB -0.566 41.535 42.059 0.068 0.000 0.901 103 L HN 0.229 nan 8.230 nan 0.000 0.433 104 V N -0.853 119.083 119.914 0.036 0.000 2.490 104 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 104 V C 2.703 178.810 176.094 0.021 0.000 1.061 104 V CA 1.994 64.313 62.300 0.032 0.000 1.064 104 V CB -0.282 31.558 31.823 0.028 0.000 0.670 104 V HN 0.487 nan 8.190 nan 0.000 0.461 105 S N -0.076 115.633 115.700 0.015 0.000 2.406 105 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 105 S C 1.968 176.575 174.600 0.011 0.000 1.020 105 S CA 1.358 59.564 58.200 0.009 0.000 0.965 105 S CB -0.141 63.062 63.200 0.003 0.000 0.798 105 S HN 0.599 nan 8.310 nan 0.000 0.488 106 A N -0.546 122.283 122.820 0.016 0.000 2.132 106 A HA 0.333 4.653 4.320 -0.000 0.000 0.213 106 A C 1.158 178.755 177.584 0.021 0.000 1.154 106 A CA 0.921 52.968 52.037 0.017 0.000 0.753 106 A CB -0.127 18.885 19.000 0.020 0.000 0.826 106 A HN 0.487 nan 8.150 nan 0.000 0.469 107 T N -1.268 113.300 114.554 0.024 0.000 2.993 107 T HA 0.422 4.772 4.350 -0.000 0.000 0.312 107 T C -0.458 174.255 174.700 0.021 0.000 1.115 107 T CA -0.663 61.450 62.100 0.022 0.000 1.027 107 T CB 0.993 69.876 68.868 0.024 0.000 1.116 107 T HN -0.013 nan 8.240 nan 0.000 0.464 108 K N 2.322 122.733 120.400 0.018 0.000 2.358 108 K HA 0.206 4.526 4.320 -0.000 0.000 0.200 108 K C 1.500 178.110 176.600 0.016 0.000 1.030 108 K CA 0.528 56.826 56.287 0.018 0.000 1.097 108 K CB 0.700 33.209 32.500 0.015 0.000 0.862 108 K HN 0.810 nan 8.250 nan 0.000 0.534 109 T N -3.132 111.430 114.554 0.014 0.000 3.105 109 T HA 0.316 4.666 4.350 -0.000 0.000 0.257 109 T C 0.914 175.618 174.700 0.007 0.000 0.949 109 T CA -0.332 61.774 62.100 0.010 0.000 0.959 109 T CB -0.001 68.872 68.868 0.008 0.000 1.205 109 T HN -0.083 nan 8.240 nan 0.000 0.496 110 I N 4.060 124.634 120.570 0.006 0.000 2.598 110 I HA 0.245 4.415 4.170 -0.000 0.000 0.284 110 I C -2.475 173.641 176.117 -0.002 0.000 1.140 110 I CA -2.202 59.097 61.300 -0.001 0.000 1.420 110 I CB 0.363 38.361 38.000 -0.003 0.000 1.387 110 I HN 0.025 nan 8.210 nan 0.000 0.553 111 P HA 0.098 nan 4.420 nan 0.000 0.262 111 P C -0.692 176.598 177.300 -0.015 0.000 1.182 111 P CA 0.432 63.525 63.100 -0.011 0.000 0.761 111 P CB 0.349 32.037 31.700 -0.021 0.000 0.795 112 I N 3.199 123.766 120.570 -0.004 0.000 2.406 112 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 112 I C -0.452 175.640 176.117 -0.042 0.000 0.999 112 I CA -0.918 60.384 61.300 0.003 0.000 1.124 112 I CB 1.979 40.011 38.000 0.054 0.000 1.289 112 I HN -0.036 nan 8.210 nan 0.000 0.441 113 V N 7.013 126.877 119.914 -0.084 0.000 2.334 113 V HA 0.355 4.475 4.120 -0.000 0.000 0.281 113 V C -0.201 175.787 176.094 -0.176 0.000 1.016 113 V CA -0.629 61.534 62.300 -0.228 0.000 0.832 113 V CB 0.761 32.469 31.823 -0.192 0.000 0.999 113 V HN 0.492 nan 8.190 nan 0.000 0.439 114 F N 2.438 122.318 119.950 -0.117 0.000 2.378 114 F HA 0.894 5.421 4.527 -0.000 0.000 0.325 114 F C 0.165 175.891 175.800 -0.124 0.000 1.097 114 F CA -0.711 57.236 58.000 -0.089 0.000 1.079 114 F CB 1.403 40.364 39.000 -0.064 0.000 1.240 114 F HN 0.399 nan 8.300 nan 0.000 0.519 115 T N 0.549 115.232 114.554 0.214 0.000 2.932 115 T HA 0.515 4.865 4.350 -0.000 0.000 0.318 115 T C -0.377 174.421 174.700 0.163 0.000 1.265 115 T CA -0.086 62.082 62.100 0.114 0.000 1.036 115 T CB 1.017 69.886 68.868 0.002 0.000 1.209 115 T HN 2.035 nan 8.240 nan 0.000 0.484 116 A N 1.878 124.795 122.820 0.160 0.000 2.791 116 A HA -0.081 4.239 4.320 -0.000 0.000 0.292 116 A C 0.113 177.801 177.584 0.174 0.000 1.487 116 A CA 0.900 53.069 52.037 0.220 0.000 0.760 116 A CB -2.348 16.808 19.000 0.260 0.000 1.031 116 A HN 1.017 nan 8.150 nan 0.000 0.503 117 V N 0.492 120.494 119.914 0.147 0.000 2.370 117 V HA 0.327 4.447 4.120 -0.000 0.000 0.279 117 V C 1.694 177.808 176.094 0.034 0.000 1.029 117 V CA 0.424 62.748 62.300 0.040 0.000 0.870 117 V CB 1.327 33.062 31.823 -0.148 0.000 0.984 117 V HN 0.668 nan 8.190 nan 0.000 0.451 118 T N 2.533 117.114 114.554 0.046 0.000 2.708 118 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 118 T C 0.646 175.363 174.700 0.028 0.000 1.037 118 T CA 1.839 63.983 62.100 0.072 0.000 1.146 118 T CB -0.071 68.850 68.868 0.089 0.000 0.865 118 T HN 0.778 nan 8.240 nan 0.000 0.435 119 D N 0.105 120.490 120.400 -0.024 0.000 2.381 119 D HA 0.267 4.907 4.640 -0.000 0.000 0.245 119 D C -2.323 173.913 176.300 -0.108 0.000 1.297 119 D CA -2.062 51.915 54.000 -0.039 0.000 0.931 119 D CB 1.347 42.139 40.800 -0.013 0.000 1.334 119 D HN -0.043 nan 8.370 nan 0.000 0.535 120 P HA -0.083 nan 4.420 nan 0.000 0.220 120 P C 1.513 178.714 177.300 -0.165 0.000 1.148 120 P CA 0.377 63.288 63.100 -0.315 0.000 0.803 120 P CB 0.530 31.949 31.700 -0.468 0.000 0.782 121 V N 0.252 120.121 119.914 -0.075 0.000 2.323 121 V HA -0.099 4.021 4.120 -0.000 0.000 0.244 121 V C 2.696 178.765 176.094 -0.041 0.000 1.041 121 V CA 2.414 64.691 62.300 -0.038 0.000 1.025 121 V CB -1.916 29.901 31.823 -0.009 0.000 0.656 121 V HN 0.138 nan 8.190 nan 0.000 0.451 122 G N -0.297 108.480 108.800 -0.039 0.000 2.432 122 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 122 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 122 G C 1.512 176.388 174.900 -0.040 0.000 1.135 122 G CA 0.933 46.015 45.100 -0.030 0.000 0.767 122 G HN 0.625 nan 8.290 nan 0.000 0.550 123 A N -0.284 122.494 122.820 -0.070 0.000 2.251 123 A HA 0.354 4.674 4.320 -0.000 0.000 0.209 123 A C 1.378 178.918 177.584 -0.075 0.000 1.187 123 A CA 1.002 52.992 52.037 -0.079 0.000 0.823 123 A CB -0.208 18.716 19.000 -0.126 0.000 0.846 123 A HN 0.372 nan 8.150 nan 0.000 0.486 124 K N -1.681 118.680 120.400 -0.065 0.000 3.230 124 K HA -0.181 4.139 4.320 -0.000 0.000 0.285 124 K C 0.507 177.078 176.600 -0.048 0.000 1.196 124 K CA 0.904 57.166 56.287 -0.043 0.000 0.838 124 K CB -2.227 30.257 32.500 -0.025 0.000 1.262 124 K HN 0.537 nan 8.250 nan 0.000 0.492 125 L N -0.104 121.064 121.223 -0.093 0.000 2.162 125 L HA 0.033 4.373 4.340 -0.000 0.000 0.205 125 L C 1.196 178.074 176.870 0.013 0.000 1.086 125 L CA 0.747 55.539 54.840 -0.079 0.000 0.778 125 L CB 0.105 41.996 42.059 -0.280 0.000 0.928 125 L HN 0.211 nan 8.230 nan 0.000 0.446 126 V N -4.401 115.519 119.914 0.010 0.000 2.962 126 V HA 0.321 4.441 4.120 -0.000 0.000 0.313 126 V C 0.584 176.696 176.094 0.030 0.000 1.099 126 V CA -1.024 61.311 62.300 0.059 0.000 0.971 126 V CB 2.251 34.151 31.823 0.129 0.000 1.028 126 V HN 0.052 nan 8.190 nan 0.000 0.430 127 K N 0.906 121.326 120.400 0.034 0.000 2.148 127 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 127 K C 0.596 177.211 176.600 0.025 0.000 1.050 127 K CA 1.688 57.989 56.287 0.023 0.000 0.942 127 K CB 0.164 32.678 32.500 0.023 0.000 0.724 127 K HN 0.950 nan 8.250 nan 0.000 0.446 128 Q N -1.192 118.630 119.800 0.038 0.000 2.575 128 Q HA 0.061 4.401 4.340 -0.000 0.000 0.290 128 Q C 0.401 176.435 176.000 0.058 0.000 0.963 128 Q CA -0.472 55.354 55.803 0.039 0.000 0.783 128 Q CB 0.716 29.473 28.738 0.031 0.000 1.467 128 Q HN 0.047 nan 8.270 nan 0.000 0.402 129 L N -0.375 120.883 121.223 0.058 0.000 2.109 129 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 129 L C 0.907 177.816 176.870 0.066 0.000 1.086 129 L CA 1.094 55.979 54.840 0.075 0.000 0.760 129 L CB -0.164 41.935 42.059 0.068 0.000 0.910 129 L HN 0.671 nan 8.230 nan 0.000 0.437 130 E N 1.144 121.373 120.200 0.048 0.000 2.223 130 E HA 0.011 4.361 4.350 -0.000 0.000 0.282 130 E C -0.356 176.267 176.600 0.039 0.000 1.046 130 E CA -0.185 56.239 56.400 0.040 0.000 0.857 130 E CB 0.239 29.956 29.700 0.029 0.000 1.055 130 E HN 0.017 nan 8.360 nan 0.000 0.409 131 Q N 3.630 123.454 119.800 0.039 0.000 2.454 131 Q HA -0.160 4.180 4.340 -0.000 0.000 0.341 131 Q C -1.767 174.256 176.000 0.039 0.000 1.437 131 Q CA 0.782 56.605 55.803 0.033 0.000 0.935 131 Q CB -1.148 27.604 28.738 0.023 0.000 1.164 131 Q HN 0.599 nan 8.270 nan 0.000 0.373 132 P HA -0.142 nan 4.420 nan 0.000 0.218 132 P C 1.127 178.454 177.300 0.045 0.000 1.148 132 P CA 2.045 65.179 63.100 0.057 0.000 0.822 132 P CB 0.171 31.920 31.700 0.081 0.000 0.784 133 G N -1.362 107.460 108.800 0.037 0.000 2.199 133 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 133 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 133 G C 0.490 175.406 174.900 0.027 0.000 0.982 133 G CA 0.784 45.901 45.100 0.028 0.000 0.632 133 G HN 0.396 nan 8.290 nan 0.000 0.529 134 K N -0.611 119.809 120.400 0.033 0.000 1.932 134 K HA 0.401 4.720 4.320 -0.000 0.000 0.262 134 K C 1.221 177.839 176.600 0.029 0.000 0.987 134 K CA -0.177 56.127 56.287 0.030 0.000 1.217 134 K CB -0.035 32.484 32.500 0.032 0.000 2.659 134 K HN 0.086 nan 8.250 nan 0.000 0.982 135 N N 0.769 119.487 118.700 0.030 0.000 2.370 135 N HA 0.011 4.751 4.740 -0.000 0.000 0.198 135 N C -0.688 174.841 175.510 0.032 0.000 1.156 135 N CA 0.153 53.218 53.050 0.026 0.000 0.839 135 N CB 0.202 38.702 38.487 0.021 0.000 0.989 135 N HN 0.040 nan 8.380 nan 0.000 0.468 136 V N -0.313 119.632 119.914 0.050 0.000 2.604 136 V HA 0.606 4.726 4.120 -0.000 0.000 0.305 136 V C 0.010 176.133 176.094 0.048 0.000 1.043 136 V CA -0.600 61.746 62.300 0.077 0.000 0.888 136 V CB 1.503 33.418 31.823 0.153 0.000 0.995 136 V HN 0.265 nan 8.190 nan 0.000 0.429 137 T N 1.717 116.212 114.554 -0.098 0.000 2.665 137 T HA 0.874 5.224 4.350 -0.000 0.000 0.303 137 T C -0.238 173.848 174.700 -1.022 0.000 1.334 137 T CA 0.580 62.500 62.100 -0.299 0.000 1.011 137 T CB 1.729 70.547 68.868 -0.084 0.000 1.573 137 T HN 1.641 nan 8.240 nan 0.000 0.492 138 G N 0.114 108.157 108.800 -1.261 0.000 2.347 138 G HA2 0.320 4.280 3.960 -0.000 0.000 0.224 138 G HA3 0.320 4.280 3.960 -0.000 0.000 0.224 138 G C -2.236 171.930 174.900 -1.224 0.000 1.318 138 G CA -0.484 43.606 45.100 -1.684 0.000 1.016 138 G HN 0.832 nan 8.290 nan 0.000 0.469 139 L N 0.883 121.665 121.223 -0.735 0.000 2.385 139 L HA 0.709 5.049 4.340 -0.000 0.000 0.273 139 L C 0.134 177.059 176.870 0.092 0.000 0.990 139 L CA -0.754 53.938 54.840 -0.248 0.000 0.821 139 L CB 2.190 44.105 42.059 -0.241 0.000 1.279 139 L HN 0.664 nan 8.230 nan 0.000 0.412 140 S N 0.925 116.668 115.700 0.072 0.000 2.525 140 S HA 0.325 4.794 4.470 -0.000 0.000 0.290 140 S C -0.298 174.251 174.600 -0.086 0.000 1.152 140 S CA -0.739 57.499 58.200 0.064 0.000 1.072 140 S CB 0.864 64.104 63.200 0.067 0.000 1.027 140 S HN 0.680 nan 8.310 nan 0.000 0.500 141 D N 4.415 124.791 120.400 -0.039 0.000 2.894 141 D HA 0.090 4.730 4.640 -0.000 0.000 0.273 141 D C 0.181 176.574 176.300 0.156 0.000 1.328 141 D CA -0.552 53.368 54.000 -0.134 0.000 0.845 141 D CB -0.353 40.509 40.800 0.103 0.000 1.072 141 D HN 0.366 nan 8.370 nan 0.000 0.484 142 L N 1.286 122.569 121.223 0.100 0.000 2.615 142 L HA 0.088 4.428 4.340 -0.000 0.000 0.271 142 L C -0.095 176.972 176.870 0.328 0.000 1.183 142 L CA 0.182 55.128 54.840 0.176 0.000 0.933 142 L CB 0.275 42.394 42.059 0.100 0.000 1.199 142 L HN -0.045 nan 8.230 nan 0.000 0.487 143 S N 7.141 123.017 115.700 0.293 0.000 2.549 143 S HA 0.261 4.731 4.470 -0.000 0.000 0.279 143 S C -2.161 172.457 174.600 0.030 0.000 1.321 143 S CA -0.624 57.706 58.200 0.216 0.000 1.054 143 S CB 0.468 63.815 63.200 0.245 0.000 0.899 143 S HN 0.621 nan 8.310 nan 0.000 0.497 144 P HA 0.171 nan 4.420 nan 0.000 0.247 144 P C 0.688 177.731 177.300 -0.429 0.000 1.756 144 P CA -0.185 62.783 63.100 -0.219 0.000 1.117 144 P CB 0.087 31.672 31.700 -0.192 0.000 1.869 145 V N 2.283 122.066 119.914 -0.219 0.000 2.287 145 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 145 V C 2.636 178.614 176.094 -0.194 0.000 1.053 145 V CA 2.353 64.557 62.300 -0.160 0.000 1.027 145 V CB -1.049 30.765 31.823 -0.014 0.000 0.646 145 V HN 0.371 nan 8.190 nan 0.000 0.447 146 E N 0.561 120.676 120.200 -0.141 0.000 2.070 146 E HA -0.310 4.040 4.350 -0.000 0.000 0.197 146 E C 2.267 178.771 176.600 -0.161 0.000 1.004 146 E CA 2.174 58.499 56.400 -0.124 0.000 0.805 146 E CB -0.443 29.226 29.700 -0.052 0.000 0.744 146 E HN 0.653 nan 8.360 nan 0.000 0.451 147 Q N -1.073 118.638 119.800 -0.149 0.000 2.124 147 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 147 Q C 1.998 177.948 176.000 -0.083 0.000 0.977 147 Q CA 1.720 57.455 55.803 -0.113 0.000 0.850 147 Q CB -0.175 28.509 28.738 -0.088 0.000 0.901 147 Q HN 0.644 nan 8.270 nan 0.000 0.429 148 H N -1.340 117.638 119.070 -0.153 0.000 2.357 148 H HA -0.098 4.458 4.556 -0.000 0.000 0.301 148 H C 2.163 177.167 175.328 -0.539 0.000 1.082 148 H CA 1.127 57.003 56.048 -0.286 0.000 1.342 148 H CB 0.341 30.041 29.762 -0.102 0.000 1.389 148 H HN 0.095 nan 8.280 nan 0.000 0.511 149 V N 1.163 120.873 119.914 -0.339 0.000 2.343 149 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 149 V C 1.964 177.805 176.094 -0.422 0.000 1.051 149 V CA 1.849 63.899 62.300 -0.417 0.000 1.036 149 V CB -0.362 31.222 31.823 -0.399 0.000 0.654 149 V HN 0.465 nan 8.190 nan 0.000 0.451 150 E N -0.259 119.705 120.200 -0.394 0.000 2.110 150 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 150 E C 2.085 178.551 176.600 -0.223 0.000 0.988 150 E CA 1.156 57.365 56.400 -0.319 0.000 0.804 150 E CB -0.176 29.399 29.700 -0.209 0.000 0.745 150 E HN 0.397 nan 8.360 nan 0.000 0.458 151 L N 0.899 121.980 121.223 -0.236 0.000 2.109 151 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 151 L C 1.944 178.643 176.870 -0.285 0.000 1.086 151 L CA 1.347 56.063 54.840 -0.207 0.000 0.760 151 L CB -0.178 41.793 42.059 -0.147 0.000 0.910 151 L HN 0.097 nan 8.230 nan 0.000 0.437 152 I N -0.449 119.841 120.570 -0.467 0.000 2.226 152 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 152 I C 2.491 178.494 176.117 -0.190 0.000 1.100 152 I CA 1.503 62.579 61.300 -0.373 0.000 1.374 152 I CB -0.301 37.450 38.000 -0.415 0.000 1.057 152 I HN 0.261 nan 8.210 nan 0.000 0.413 153 K N 0.741 121.028 120.400 -0.188 0.000 2.148 153 K HA -0.226 4.094 4.320 -0.000 0.000 0.204 153 K C 2.084 178.642 176.600 -0.070 0.000 1.050 153 K CA 1.332 57.552 56.287 -0.112 0.000 0.942 153 K CB 0.018 32.451 32.500 -0.113 0.000 0.724 153 K HN 0.279 nan 8.250 nan 0.000 0.446 154 E N 0.289 120.443 120.200 -0.077 0.000 2.072 154 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 154 E C 1.846 178.433 176.600 -0.021 0.000 0.982 154 E CA 0.950 57.326 56.400 -0.040 0.000 0.803 154 E CB 0.055 29.734 29.700 -0.036 0.000 0.755 154 E HN 0.324 nan 8.360 nan 0.000 0.453 155 I N 0.464 121.020 120.570 -0.023 0.000 2.439 155 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 155 I C 0.639 176.759 176.117 0.005 0.000 1.139 155 I CA 0.708 62.011 61.300 0.007 0.000 1.438 155 I CB 0.340 38.362 38.000 0.038 0.000 1.085 155 I HN 0.050 nan 8.210 nan 0.000 0.427 156 L N 1.110 122.326 121.223 -0.012 0.000 2.481 156 L HA 0.263 4.603 4.340 -0.000 0.000 0.255 156 L C -1.990 174.870 176.870 -0.015 0.000 1.192 156 L CA -1.162 53.674 54.840 -0.007 0.000 0.924 156 L CB 1.272 43.328 42.059 -0.005 0.000 1.179 156 L HN -0.147 nan 8.230 nan 0.000 0.491 157 P HA -0.020 nan 4.420 nan 0.000 0.226 157 P C 0.500 177.797 177.300 -0.005 0.000 1.153 157 P CA 1.043 64.138 63.100 -0.009 0.000 0.777 157 P CB 0.164 31.862 31.700 -0.003 0.000 0.794 158 N N -1.146 117.552 118.700 -0.003 0.000 2.276 158 N HA 0.082 4.821 4.740 -0.000 0.000 0.212 158 N C -0.492 175.017 175.510 -0.002 0.000 1.127 158 N CA -0.217 52.833 53.050 -0.001 0.000 0.834 158 N CB 0.078 38.566 38.487 0.002 0.000 1.014 158 N HN -0.106 nan 8.380 nan 0.000 0.491 159 V N 1.666 121.575 119.914 -0.008 0.000 2.540 159 V HA -0.049 4.071 4.120 -0.000 0.000 0.297 159 V C 1.072 177.162 176.094 -0.006 0.000 1.024 159 V CA 0.650 62.944 62.300 -0.010 0.000 1.105 159 V CB 0.896 32.703 31.823 -0.027 0.000 0.938 159 V HN 0.272 nan 8.190 nan 0.000 0.482 160 K N 2.105 122.504 120.400 -0.001 0.000 2.391 160 K HA 0.270 4.590 4.320 -0.000 0.000 0.197 160 K C 0.440 177.043 176.600 0.004 0.000 1.087 160 K CA 0.239 56.528 56.287 0.003 0.000 1.012 160 K CB 1.122 33.625 32.500 0.005 0.000 0.925 160 K HN 0.519 nan 8.250 nan 0.000 0.547 161 S N 0.669 116.372 115.700 0.004 0.000 2.619 161 S HA 0.597 5.067 4.470 -0.000 0.000 0.280 161 S C -1.225 173.382 174.600 0.013 0.000 1.150 161 S CA -0.628 57.578 58.200 0.010 0.000 0.978 161 S CB 0.853 64.062 63.200 0.015 0.000 1.041 161 S HN 0.057 nan 8.310 nan 0.000 0.485 162 I N 3.436 124.017 120.570 0.017 0.000 2.389 162 I HA 0.475 4.645 4.170 -0.000 0.000 0.288 162 I C 0.780 176.935 176.117 0.063 0.000 0.999 162 I CA -0.738 60.582 61.300 0.033 0.000 1.129 162 I CB 1.866 39.868 38.000 0.003 0.000 1.288 162 I HN 0.694 nan 8.210 nan 0.000 0.444 163 G N 4.763 113.612 108.800 0.082 0.000 2.400 163 G HA2 0.564 4.524 3.960 -0.000 0.000 0.301 163 G HA3 0.564 4.524 3.960 -0.000 0.000 0.301 163 G C -1.229 173.750 174.900 0.133 0.000 1.154 163 G CA -0.389 44.764 45.100 0.089 0.000 0.852 163 G HN 0.411 nan 8.290 nan 0.000 0.511 164 V N 2.169 122.166 119.914 0.138 0.000 2.891 164 V HA 0.607 4.727 4.120 -0.000 0.000 0.304 164 V C -1.111 175.086 176.094 0.171 0.000 1.171 164 V CA -0.574 61.832 62.300 0.177 0.000 0.943 164 V CB 2.120 34.089 31.823 0.244 0.000 1.037 164 V HN 0.628 nan 8.190 nan 0.000 0.427 165 V N 7.720 127.711 119.914 0.129 0.000 2.513 165 V HA 0.757 4.877 4.120 -0.000 0.000 0.299 165 V C -0.718 175.475 176.094 0.166 0.000 1.035 165 V CA -0.349 62.002 62.300 0.086 0.000 0.889 165 V CB 1.521 33.342 31.823 -0.003 0.000 0.988 165 V HN 1.090 nan 8.190 nan 0.000 0.440 166 Y N 2.053 122.349 120.300 -0.007 0.000 2.689 166 Y HA 0.641 5.191 4.550 -0.000 0.000 0.333 166 Y C -1.085 174.813 175.900 -0.003 0.000 1.208 166 Y CA -1.357 56.740 58.100 -0.004 0.000 1.055 166 Y CB 1.723 40.194 38.460 0.018 0.000 1.304 166 Y HN 0.463 nan 8.280 nan 0.000 0.455 167 N N 3.130 121.888 118.700 0.097 0.000 2.469 167 N HA 0.394 5.134 4.740 -0.000 0.000 0.253 167 N C -2.214 173.374 175.510 0.131 0.000 0.970 167 N CA -2.892 50.157 53.050 -0.001 0.000 0.940 167 N CB 1.745 40.245 38.487 0.021 0.000 1.128 167 N HN 0.557 nan 8.380 nan 0.000 0.503 168 P HA 0.053 nan 4.420 nan 0.000 0.233 168 P C 1.004 178.366 177.300 0.102 0.000 1.167 168 P CA 0.478 63.682 63.100 0.174 0.000 0.770 168 P CB 0.156 31.909 31.700 0.087 0.000 0.837 169 G N -0.115 108.716 108.800 0.053 0.000 2.744 169 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.211 169 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.211 169 G C 0.502 175.429 174.900 0.045 0.000 1.143 169 G CA 0.028 45.150 45.100 0.037 0.000 0.788 169 G HN 0.303 nan 8.290 nan 0.000 0.534 170 E N 0.242 120.484 120.200 0.070 0.000 2.081 170 E HA 0.472 4.822 4.350 -0.000 0.000 0.276 170 E C 0.991 177.628 176.600 0.061 0.000 0.950 170 E CA -0.431 56.006 56.400 0.062 0.000 0.776 170 E CB 1.643 31.387 29.700 0.073 0.000 1.094 170 E HN 0.090 nan 8.360 nan 0.000 0.402 171 A N 4.599 127.439 122.820 0.033 0.000 1.972 171 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 171 A C 1.813 179.408 177.584 0.018 0.000 1.169 171 A CA 1.591 53.639 52.037 0.019 0.000 0.635 171 A CB -0.435 18.562 19.000 -0.005 0.000 0.810 171 A HN 0.722 nan 8.150 nan 0.000 0.446 172 N N 1.158 119.872 118.700 0.024 0.000 2.104 172 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 172 N C 1.768 177.304 175.510 0.043 0.000 1.024 172 N CA 1.781 54.852 53.050 0.034 0.000 0.853 172 N CB -0.772 37.746 38.487 0.052 0.000 1.008 172 N HN 0.401 nan 8.380 nan 0.000 0.424 173 A N 1.293 124.149 122.820 0.059 0.000 1.898 173 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 173 A C 2.637 180.190 177.584 -0.051 0.000 1.181 173 A CA 1.315 53.383 52.037 0.050 0.000 0.620 173 A CB -0.772 18.331 19.000 0.172 0.000 0.819 173 A HN 0.156 nan 8.150 nan 0.000 0.442 174 V N 0.051 119.958 119.914 -0.011 0.000 2.295 174 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 174 V C 2.804 178.864 176.094 -0.056 0.000 1.049 174 V CA 2.383 64.653 62.300 -0.050 0.000 1.024 174 V CB -0.899 30.936 31.823 0.020 0.000 0.648 174 V HN 0.564 nan 8.190 nan 0.000 0.447 175 S N -0.260 115.429 115.700 -0.019 0.000 2.370 175 S HA -0.049 4.421 4.470 -0.000 0.000 0.226 175 S C 1.029 175.626 174.600 -0.006 0.000 1.033 175 S CA 0.980 59.174 58.200 -0.009 0.000 1.011 175 S CB -0.383 62.820 63.200 0.004 0.000 0.852 175 S HN 0.356 nan 8.310 nan 0.000 0.457 179 L N 1.211 122.430 121.223 -0.006 0.000 2.109 179 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 179 L C 2.415 179.281 176.870 -0.007 0.000 1.086 179 L CA 0.815 55.656 54.840 0.001 0.000 0.760 179 L CB -0.121 41.947 42.059 0.015 0.000 0.910 179 L HN 0.152 nan 8.230 nan 0.000 0.437 180 L N 0.016 121.238 121.223 -0.001 0.000 2.056 180 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 180 L C 2.441 179.297 176.870 -0.024 0.000 1.078 180 L CA 1.795 56.623 54.840 -0.020 0.000 0.749 180 L CB -0.465 41.609 42.059 0.025 0.000 0.901 180 L HN 0.076 nan 8.230 nan 0.000 0.433 181 K N -0.779 119.612 120.400 -0.016 0.000 2.057 181 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 181 K C 2.054 178.652 176.600 -0.003 0.000 1.049 181 K CA 1.635 57.917 56.287 -0.008 0.000 0.931 181 K CB -0.293 32.202 32.500 -0.009 0.000 0.714 181 K HN 0.332 nan 8.250 nan 0.000 0.440 182 L N 0.262 121.483 121.223 -0.003 0.000 2.046 182 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 182 L C 2.659 179.537 176.870 0.014 0.000 1.077 182 L CA 1.095 55.937 54.840 0.003 0.000 0.747 182 L CB -0.452 41.608 42.059 0.002 0.000 0.896 182 L HN 0.192 nan 8.230 nan 0.000 0.432 183 S N -0.398 115.307 115.700 0.009 0.000 2.395 183 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 183 S C 2.133 176.765 174.600 0.054 0.000 1.027 183 S CA 0.922 59.143 58.200 0.036 0.000 0.965 183 S CB -0.007 63.180 63.200 -0.022 0.000 0.812 183 S HN 0.387 nan 8.310 nan 0.000 0.482 184 A N 1.725 124.546 122.820 0.003 0.000 1.865 184 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 184 A C 2.506 180.112 177.584 0.036 0.000 1.191 184 A CA 1.993 54.033 52.037 0.006 0.000 0.623 184 A CB -1.555 17.439 19.000 -0.010 0.000 0.826 184 A HN 0.779 nan 8.150 nan 0.000 0.444 185 A N -0.033 122.800 122.820 0.022 0.000 1.883 185 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 185 A C 2.146 179.734 177.584 0.007 0.000 1.186 185 A CA 2.242 54.287 52.037 0.013 0.000 0.624 185 A CB -0.577 18.426 19.000 0.005 0.000 0.822 185 A HN 0.613 nan 8.150 nan 0.000 0.444 186 K N -1.190 119.217 120.400 0.012 0.000 2.113 186 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 186 K C 1.290 177.804 176.600 -0.144 0.000 1.047 186 K CA 1.800 58.059 56.287 -0.047 0.000 0.928 186 K CB -0.297 32.192 32.500 -0.018 0.000 0.716 186 K HN 0.698 nan 8.250 nan 0.000 0.446 187 H N -1.224 117.824 119.070 -0.037 0.000 2.517 187 H HA 0.117 4.672 4.556 -0.000 0.000 0.282 187 H C 0.604 175.912 175.328 -0.033 0.000 1.023 187 H CA 0.539 56.564 56.048 -0.038 0.000 1.169 187 H CB 0.804 30.534 29.762 -0.052 0.000 1.454 187 H HN 0.562 nan 8.280 nan 0.000 0.556 188 G N 1.841 110.662 108.800 0.035 0.000 2.198 188 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 188 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 188 G C 0.092 175.006 174.900 0.024 0.000 1.025 188 G CA 0.188 45.298 45.100 0.018 0.000 0.769 188 G HN 0.352 nan 8.290 nan 0.000 0.507 189 I N 0.057 120.646 120.570 0.031 0.000 2.377 189 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 189 I C 0.642 176.765 176.117 0.010 0.000 0.987 189 I CA -0.868 60.441 61.300 0.015 0.000 1.185 189 I CB 1.646 39.647 38.000 0.000 0.000 1.341 189 I HN 0.083 nan 8.210 nan 0.000 0.455 190 K N 6.944 127.350 120.400 0.010 0.000 2.298 190 K HA 0.410 4.730 4.320 -0.000 0.000 0.280 190 K C -1.077 175.533 176.600 0.017 0.000 1.032 190 K CA -0.364 55.931 56.287 0.013 0.000 0.958 190 K CB 0.750 33.258 32.500 0.014 0.000 0.978 190 K HN 0.575 nan 8.250 nan 0.000 0.472 191 L N 4.801 126.038 121.223 0.023 0.000 2.282 191 L HA 0.324 4.664 4.340 -0.000 0.000 0.288 191 L C -0.796 176.102 176.870 0.047 0.000 1.033 191 L CA -1.063 53.799 54.840 0.037 0.000 0.807 191 L CB 1.796 43.879 42.059 0.040 0.000 1.209 191 L HN 0.417 nan 8.230 nan 0.000 0.423 192 V N 3.694 123.641 119.914 0.056 0.000 2.357 192 V HA 0.332 4.452 4.120 -0.000 0.000 0.284 192 V C -0.227 175.914 176.094 0.079 0.000 1.018 192 V CA -0.678 61.656 62.300 0.056 0.000 0.841 192 V CB 1.514 33.363 31.823 0.044 0.000 0.991 192 V HN 0.728 nan 8.190 nan 0.000 0.437 193 E N 3.262 123.515 120.200 0.088 0.000 2.212 193 E HA 0.861 5.211 4.350 -0.000 0.000 0.268 193 E C -0.533 176.113 176.600 0.076 0.000 0.902 193 E CA -0.774 55.704 56.400 0.130 0.000 0.779 193 E CB 2.601 32.417 29.700 0.194 0.000 1.172 193 E HN 0.774 nan 8.360 nan 0.000 0.409 194 A N 1.379 124.228 122.820 0.047 0.000 2.515 194 A HA 0.646 4.966 4.320 -0.000 0.000 0.298 194 A C -0.472 177.007 177.584 -0.175 0.000 1.059 194 A CA -0.813 51.198 52.037 -0.042 0.000 0.698 194 A CB 1.602 20.584 19.000 -0.030 0.000 1.289 194 A HN 0.582 nan 8.150 nan 0.000 0.404 195 T N -0.868 113.535 114.554 -0.251 0.000 2.929 195 T HA 0.812 5.162 4.350 -0.000 0.000 0.284 195 T C -0.158 174.408 174.700 -0.223 0.000 1.014 195 T CA -0.085 61.776 62.100 -0.399 0.000 1.051 195 T CB 1.736 70.334 68.868 -0.451 0.000 1.028 195 T HN 2.009 nan 8.240 nan 0.000 0.485 196 A N 2.326 125.021 122.820 -0.209 0.000 2.385 196 A HA 0.620 4.940 4.320 -0.000 0.000 0.290 196 A C 0.736 178.258 177.584 -0.103 0.000 1.094 196 A CA -0.903 51.061 52.037 -0.122 0.000 0.729 196 A CB 0.686 19.630 19.000 -0.093 0.000 1.194 196 A HN 0.901 nan 8.150 nan 0.000 0.442 197 L N 1.096 122.272 121.223 -0.079 0.000 2.418 197 L HA 0.123 4.463 4.340 -0.000 0.000 0.218 197 L C 1.011 177.859 176.870 -0.038 0.000 1.125 197 L CA 0.943 55.749 54.840 -0.057 0.000 0.835 197 L CB -0.346 41.685 42.059 -0.047 0.000 0.953 197 L HN 0.811 nan 8.230 nan 0.000 0.454 198 K N -2.364 118.014 120.400 -0.038 0.000 2.555 198 K HA 0.293 4.613 4.320 -0.000 0.000 0.279 198 K C 0.509 177.090 176.600 -0.031 0.000 0.986 198 K CA -0.106 56.165 56.287 -0.027 0.000 0.880 198 K CB 1.308 33.795 32.500 -0.022 0.000 1.474 198 K HN -0.186 nan 8.250 nan 0.000 0.433 199 S N -0.231 115.454 115.700 -0.025 0.000 2.419 199 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 199 S C 1.892 176.472 174.600 -0.034 0.000 1.016 199 S CA 0.857 59.038 58.200 -0.031 0.000 0.974 199 S CB -0.495 62.691 63.200 -0.023 0.000 0.786 199 S HN 0.654 nan 8.310 nan 0.000 0.492 200 A N 1.766 124.570 122.820 -0.028 0.000 2.168 200 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 200 A C 1.506 179.071 177.584 -0.032 0.000 1.152 200 A CA 1.111 53.132 52.037 -0.027 0.000 0.716 200 A CB -0.319 18.669 19.000 -0.021 0.000 0.794 200 A HN 0.486 nan 8.150 nan 0.000 0.465 201 D N -0.659 119.719 120.400 -0.037 0.000 2.339 201 D HA 0.064 4.704 4.640 -0.000 0.000 0.217 201 D C 1.693 177.964 176.300 -0.048 0.000 1.050 201 D CA 0.285 54.260 54.000 -0.041 0.000 0.856 201 D CB 0.199 40.971 40.800 -0.047 0.000 0.922 201 D HN 0.224 nan 8.370 nan 0.000 0.518 202 V N 1.025 120.907 119.914 -0.052 0.000 2.427 202 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 202 V C 2.630 178.691 176.094 -0.056 0.000 1.051 202 V CA 1.633 63.897 62.300 -0.061 0.000 1.048 202 V CB -0.358 31.421 31.823 -0.073 0.000 0.666 202 V HN 0.185 nan 8.190 nan 0.000 0.456 203 Q N -0.193 119.578 119.800 -0.049 0.000 2.046 203 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 203 Q C 2.393 178.372 176.000 -0.035 0.000 0.975 203 Q CA 2.155 57.932 55.803 -0.042 0.000 0.836 203 Q CB -0.114 28.601 28.738 -0.037 0.000 0.896 203 Q HN 0.627 nan 8.270 nan 0.000 0.428 204 S N 0.651 116.332 115.700 -0.033 0.000 2.359 204 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 204 S C 2.011 176.593 174.600 -0.030 0.000 1.035 204 S CA 1.087 59.270 58.200 -0.029 0.000 1.018 204 S CB -0.509 62.674 63.200 -0.028 0.000 0.876 204 S HN 0.594 nan 8.310 nan 0.000 0.448 205 A N 1.454 124.251 122.820 -0.038 0.000 1.883 205 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 205 A C 2.358 179.926 177.584 -0.027 0.000 1.186 205 A CA 2.220 54.234 52.037 -0.039 0.000 0.624 205 A CB -1.510 17.456 19.000 -0.055 0.000 0.822 205 A HN 0.496 nan 8.150 nan 0.000 0.444 206 T N -0.412 114.124 114.554 -0.030 0.000 2.684 206 T HA -0.234 4.115 4.350 -0.000 0.000 0.267 206 T C 2.075 176.766 174.700 -0.015 0.000 1.036 206 T CA 1.657 63.743 62.100 -0.023 0.000 1.148 206 T CB -0.325 68.523 68.868 -0.034 0.000 0.863 206 T HN 0.645 nan 8.240 nan 0.000 0.436 207 Q N 0.713 120.503 119.800 -0.018 0.000 2.096 207 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 207 Q C 2.485 178.480 176.000 -0.009 0.000 0.982 207 Q CA 1.588 57.383 55.803 -0.013 0.000 0.850 207 Q CB -0.349 28.380 28.738 -0.015 0.000 0.901 207 Q HN 0.559 nan 8.270 nan 0.000 0.422 208 A N 0.848 123.662 122.820 -0.011 0.000 2.076 208 A HA -0.142 4.177 4.320 -0.000 0.000 0.220 208 A C 1.811 179.395 177.584 -0.000 0.000 1.160 208 A CA 1.607 53.639 52.037 -0.007 0.000 0.653 208 A CB -0.581 18.412 19.000 -0.012 0.000 0.801 208 A HN 0.685 nan 8.150 nan 0.000 0.455 209 I N -5.887 114.684 120.570 0.003 0.000 4.403 209 I HA 0.479 4.649 4.170 -0.000 0.000 0.331 209 I C 1.877 178.002 176.117 0.014 0.000 1.327 209 I CA 0.642 61.949 61.300 0.012 0.000 1.175 209 I CB 0.128 38.141 38.000 0.021 0.000 1.165 209 I HN 0.033 nan 8.210 nan 0.000 0.413 210 A N 1.649 124.475 122.820 0.009 0.000 1.969 210 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 210 A C 2.130 179.722 177.584 0.012 0.000 1.169 210 A CA 1.496 53.540 52.037 0.011 0.000 0.635 210 A CB -0.375 18.628 19.000 0.005 0.000 0.810 210 A HN 0.450 nan 8.150 nan 0.000 0.445 211 E N 0.032 120.238 120.200 0.009 0.000 2.285 211 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 211 E C 1.244 177.851 176.600 0.011 0.000 0.997 211 E CA 0.803 57.208 56.400 0.009 0.000 0.845 211 E CB -0.114 29.590 29.700 0.006 0.000 0.782 211 E HN 0.652 nan 8.360 nan 0.000 0.491 212 K N 0.348 120.756 120.400 0.013 0.000 2.444 212 K HA 0.143 4.463 4.320 -0.000 0.000 0.193 212 K C 0.202 176.813 176.600 0.019 0.000 1.024 212 K CA 0.024 56.320 56.287 0.015 0.000 1.077 212 K CB 0.630 33.139 32.500 0.016 0.000 0.833 212 K HN -0.165 nan 8.250 nan 0.000 0.517 213 S N 0.714 116.427 115.700 0.021 0.000 2.503 213 S HA 0.185 4.655 4.470 -0.000 0.000 0.301 213 S C -0.119 174.496 174.600 0.024 0.000 1.087 213 S CA -0.883 57.333 58.200 0.027 0.000 1.042 213 S CB 1.693 64.914 63.200 0.036 0.000 1.043 213 S HN 0.082 nan 8.310 nan 0.000 0.489 214 D N 0.705 121.118 120.400 0.023 0.000 2.289 214 D HA 0.090 4.730 4.640 -0.000 0.000 0.207 214 D C 0.323 176.642 176.300 0.031 0.000 0.966 214 D CA 0.886 54.899 54.000 0.021 0.000 0.868 214 D CB 0.536 41.343 40.800 0.013 0.000 0.943 214 D HN 0.244 nan 8.370 nan 0.000 0.514 215 V N 0.745 120.684 119.914 0.042 0.000 3.077 215 V HA 0.240 4.360 4.120 -0.000 0.000 0.299 215 V C -1.906 174.241 176.094 0.089 0.000 1.276 215 V CA -0.907 61.433 62.300 0.067 0.000 0.993 215 V CB 2.578 34.445 31.823 0.073 0.000 1.076 215 V HN -0.212 nan 8.190 nan 0.000 0.434 216 I N 5.361 125.994 120.570 0.105 0.000 2.336 216 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 216 I C -0.718 175.526 176.117 0.212 0.000 0.991 216 I CA -0.490 60.882 61.300 0.120 0.000 1.227 216 I CB 1.252 39.287 38.000 0.059 0.000 1.366 216 I HN 0.787 nan 8.210 nan 0.000 0.466 217 Y N 6.281 126.636 120.300 0.092 0.000 2.425 217 Y HA 0.548 5.098 4.550 -0.000 0.000 0.347 217 Y C 0.180 176.145 175.900 0.108 0.000 0.976 217 Y CA -1.350 56.837 58.100 0.145 0.000 1.190 217 Y CB 0.884 39.423 38.460 0.133 0.000 1.136 217 Y HN 0.617 nan 8.280 nan 0.000 0.517 218 A N 8.243 130.977 122.820 -0.144 0.000 2.415 218 A HA 0.514 4.834 4.320 -0.000 0.000 0.309 218 A C -0.668 176.701 177.584 -0.359 0.000 1.356 218 A CA -0.664 51.208 52.037 -0.274 0.000 0.998 218 A CB -1.008 17.772 19.000 -0.367 0.000 1.145 218 A HN 0.757 nan 8.150 nan 0.000 0.545 219 L N 1.730 122.710 121.223 -0.405 0.000 2.488 219 L HA 0.522 4.862 4.340 -0.000 0.000 0.249 219 L C 0.341 177.225 176.870 0.024 0.000 1.151 219 L CA -0.822 53.802 54.840 -0.359 0.000 0.806 219 L CB -0.291 41.593 42.059 -0.291 0.000 1.261 219 L HN 0.417 nan 8.230 nan 0.000 0.484 220 I N 2.090 122.699 120.570 0.065 0.000 2.472 220 I HA 0.165 4.335 4.170 -0.000 0.000 0.305 220 I C -0.118 176.060 176.117 0.101 0.000 1.196 220 I CA 0.817 62.189 61.300 0.120 0.000 1.613 220 I CB -1.931 36.176 38.000 0.177 0.000 1.501 220 I HN 0.689 nan 8.210 nan 0.000 0.754 221 D N 4.368 124.818 120.400 0.083 0.000 2.896 221 D HA 0.169 4.809 4.640 -0.000 0.000 0.241 221 D C 0.564 176.872 176.300 0.014 0.000 1.188 221 D CA -0.416 53.620 54.000 0.061 0.000 0.879 221 D CB 1.497 42.333 40.800 0.060 0.000 1.553 221 D HN 0.164 nan 8.370 nan 0.000 0.515 222 N N 1.439 120.163 118.700 0.041 0.000 2.244 222 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 222 N C 1.343 176.837 175.510 -0.028 0.000 1.016 222 N CA 1.198 54.268 53.050 0.034 0.000 0.866 222 N CB 0.158 38.738 38.487 0.155 0.000 0.980 222 N HN 0.480 nan 8.380 nan 0.000 0.430 223 T N 1.216 115.764 114.554 -0.010 0.000 2.737 223 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 223 T C 2.309 176.966 174.700 -0.072 0.000 1.038 223 T CA 0.718 62.802 62.100 -0.027 0.000 1.144 223 T CB -0.348 68.510 68.868 -0.017 0.000 0.866 223 T HN -0.047 nan 8.240 nan 0.000 0.434 224 V N 1.984 121.844 119.914 -0.089 0.000 2.255 224 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 224 V C 2.972 178.923 176.094 -0.239 0.000 1.051 224 V CA 1.791 63.994 62.300 -0.162 0.000 1.018 224 V CB -1.324 30.394 31.823 -0.174 0.000 0.641 224 V HN 0.544 nan 8.190 nan 0.000 0.445 225 A N 0.681 123.360 122.820 -0.235 0.000 1.948 225 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 225 A C 2.459 179.906 177.584 -0.229 0.000 1.177 225 A CA 2.493 54.363 52.037 -0.277 0.000 0.636 225 A CB -0.759 17.768 19.000 -0.789 0.000 0.815 225 A HN 0.726 nan 8.150 nan 0.000 0.449 226 S N -1.464 114.137 115.700 -0.166 0.000 2.562 226 S HA 0.433 4.903 4.470 -0.000 0.000 0.221 226 S C 1.083 175.656 174.600 -0.045 0.000 0.975 226 S CA 0.771 58.947 58.200 -0.040 0.000 0.918 226 S CB -0.007 63.207 63.200 0.024 0.000 0.772 226 S HN 1.085 nan 8.310 nan 0.000 0.531 227 A N 0.257 123.025 122.820 -0.088 0.000 2.610 227 A HA 0.557 4.876 4.320 -0.000 0.000 0.291 227 A C 1.126 178.639 177.584 -0.118 0.000 1.116 227 A CA -0.395 51.593 52.037 -0.082 0.000 0.963 227 A CB -0.404 18.552 19.000 -0.074 0.000 1.220 227 A HN 0.405 nan 8.150 nan 0.000 0.530 228 I N 0.512 120.989 120.570 -0.155 0.000 2.361 228 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 228 I C 2.023 178.059 176.117 -0.136 0.000 1.133 228 I CA 1.921 63.087 61.300 -0.223 0.000 1.413 228 I CB -0.023 37.799 38.000 -0.296 0.000 1.073 228 I HN 0.489 nan 8.210 nan 0.000 0.424 229 E N 0.589 120.741 120.200 -0.080 0.000 2.085 229 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 229 E C 1.477 178.045 176.600 -0.054 0.000 0.994 229 E CA 0.896 57.265 56.400 -0.053 0.000 0.801 229 E CB -0.595 29.087 29.700 -0.030 0.000 0.743 229 E HN 0.613 nan 8.360 nan 0.000 0.453 233 V N 1.683 121.576 119.914 -0.035 0.000 2.295 233 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 233 V C 2.683 178.764 176.094 -0.022 0.000 1.049 233 V CA 2.630 64.915 62.300 -0.025 0.000 1.024 233 V CB -0.710 31.098 31.823 -0.024 0.000 0.648 233 V HN 0.512 nan 8.190 nan 0.000 0.447 234 A N -0.133 122.672 122.820 -0.026 0.000 1.902 234 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 234 A C 2.414 179.988 177.584 -0.016 0.000 1.181 234 A CA 2.201 54.226 52.037 -0.021 0.000 0.623 234 A CB -0.819 18.167 19.000 -0.025 0.000 0.818 234 A HN 0.574 nan 8.150 nan 0.000 0.443 235 A N 0.222 123.030 122.820 -0.019 0.000 1.877 235 A HA -0.196 4.123 4.320 -0.000 0.000 0.216 235 A C 1.918 179.499 177.584 -0.005 0.000 1.186 235 A CA 1.826 53.857 52.037 -0.010 0.000 0.620 235 A CB -0.688 18.305 19.000 -0.012 0.000 0.822 235 A HN 0.524 nan 8.150 nan 0.000 0.443 236 N N -0.352 118.343 118.700 -0.009 0.000 2.149 236 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 236 N C 1.838 177.346 175.510 -0.004 0.000 1.019 236 N CA 1.656 54.703 53.050 -0.005 0.000 0.857 236 N CB -0.460 38.023 38.487 -0.008 0.000 0.997 236 N HN 0.754 nan 8.380 nan 0.000 0.426 237 Q N -0.038 119.759 119.800 -0.006 0.000 2.119 237 Q HA 0.060 4.400 4.340 -0.000 0.000 0.201 237 Q C 1.341 177.340 176.000 -0.002 0.000 0.972 237 Q CA 1.260 57.060 55.803 -0.005 0.000 0.847 237 Q CB -0.018 28.716 28.738 -0.007 0.000 0.903 237 Q HN 0.372 nan 8.270 nan 0.000 0.433 238 A N 0.234 123.053 122.820 -0.002 0.000 2.238 238 A HA 0.033 4.353 4.320 -0.000 0.000 0.208 238 A C 0.177 177.764 177.584 0.004 0.000 1.177 238 A CA 0.362 52.400 52.037 0.002 0.000 0.804 238 A CB -0.097 18.904 19.000 0.002 0.000 0.823 238 A HN 0.430 nan 8.150 nan 0.000 0.482 239 K N -0.121 120.281 120.400 0.004 0.000 3.077 239 K HA -0.130 4.190 4.320 -0.000 0.000 0.264 239 K C -0.621 175.986 176.600 0.011 0.000 1.008 239 K CA 1.095 57.386 56.287 0.007 0.000 0.740 239 K CB -2.422 30.082 32.500 0.006 0.000 1.273 239 K HN 0.425 nan 8.250 nan 0.000 0.477 240 T N 1.742 116.303 114.554 0.012 0.000 2.797 240 T HA 0.380 4.730 4.350 -0.000 0.000 0.279 240 T C -2.328 172.386 174.700 0.024 0.000 0.991 240 T CA -1.548 60.563 62.100 0.019 0.000 0.979 240 T CB 1.677 70.556 68.868 0.019 0.000 0.943 240 T HN -0.039 nan 8.240 nan 0.000 0.444 241 P HA 0.341 nan 4.420 nan 0.000 0.274 241 P C -0.968 176.369 177.300 0.062 0.000 1.231 241 P CA -0.430 62.698 63.100 0.046 0.000 0.790 241 P CB 0.766 32.502 31.700 0.060 0.000 0.951 242 V N 3.171 123.120 119.914 0.058 0.000 2.417 242 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 242 V C -0.214 175.947 176.094 0.111 0.000 1.024 242 V CA -0.538 61.803 62.300 0.069 0.000 0.861 242 V CB 1.052 32.872 31.823 -0.004 0.000 0.985 242 V HN 0.439 nan 8.190 nan 0.000 0.436 243 F N 3.538 123.523 119.950 0.059 0.000 2.420 243 F HA 0.784 5.311 4.527 -0.000 0.000 0.342 243 F C 0.646 176.498 175.800 0.087 0.000 1.113 243 F CA -0.346 57.696 58.000 0.071 0.000 1.059 243 F CB 1.319 40.376 39.000 0.095 0.000 1.128 243 F HN 0.560 nan 8.300 nan 0.000 0.475 244 G N 3.395 111.765 108.800 -0.716 0.000 2.356 244 G HA2 0.497 4.457 3.960 -0.000 0.000 0.322 244 G HA3 0.497 4.457 3.960 -0.000 0.000 0.322 244 G C 0.012 174.608 174.900 -0.506 0.000 1.125 244 G CA -0.326 44.586 45.100 -0.314 0.000 0.885 244 G HN 1.023 nan 8.290 nan 0.000 0.467 245 A N 1.102 123.806 122.820 -0.193 0.000 2.251 245 A HA 0.658 4.978 4.320 -0.000 0.000 0.209 245 A C 1.274 178.734 177.584 -0.206 0.000 1.187 245 A CA 1.076 53.009 52.037 -0.173 0.000 0.823 245 A CB -0.041 18.994 19.000 0.059 0.000 0.846 245 A HN 1.498 nan 8.150 nan 0.000 0.486 246 A N -2.000 120.551 122.820 -0.449 0.000 2.449 246 A HA 0.555 4.875 4.320 -0.000 0.000 0.302 246 A C 0.865 178.211 177.584 -0.396 0.000 1.048 246 A CA 0.159 51.913 52.037 -0.471 0.000 0.708 246 A CB 0.424 18.894 19.000 -0.884 0.000 1.274 246 A HN 0.057 nan 8.150 nan 0.000 0.410 247 T N 1.134 115.578 114.554 -0.183 0.000 2.759 247 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 247 T C 2.213 176.863 174.700 -0.083 0.000 1.042 247 T CA 2.367 64.404 62.100 -0.105 0.000 1.140 247 T CB -0.322 68.532 68.868 -0.023 0.000 0.864 247 T HN 1.082 nan 8.240 nan 0.000 0.455 248 S N 1.027 116.665 115.700 -0.104 0.000 2.419 248 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 248 S C 1.715 176.366 174.600 0.084 0.000 1.019 248 S CA 1.012 59.199 58.200 -0.022 0.000 0.982 248 S CB -0.781 62.411 63.200 -0.013 0.000 0.789 248 S HN 0.508 nan 8.310 nan 0.000 0.490 249 Y N 0.922 121.177 120.300 -0.075 0.000 2.314 249 Y HA 0.183 4.732 4.550 -0.000 0.000 0.293 249 Y C 2.797 178.637 175.900 -0.101 0.000 1.129 249 Y CA -0.335 57.703 58.100 -0.103 0.000 1.201 249 Y CB -1.307 37.065 38.460 -0.148 0.000 0.999 249 Y HN 0.291 nan 8.280 nan 0.000 0.541 250 V N 0.371 120.305 119.914 0.032 0.000 2.427 250 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 250 V C 1.824 177.917 176.094 -0.001 0.000 1.051 250 V CA 1.909 64.197 62.300 -0.020 0.000 1.048 250 V CB -0.230 31.553 31.823 -0.065 0.000 0.666 250 V HN 0.353 nan 8.190 nan 0.000 0.456 251 E N -0.361 119.845 120.200 0.010 0.000 2.219 251 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 251 E C 1.863 178.473 176.600 0.016 0.000 0.998 251 E CA 0.963 57.371 56.400 0.013 0.000 0.818 251 E CB -0.019 29.692 29.700 0.019 0.000 0.741 251 E HN 0.396 nan 8.360 nan 0.000 0.477 252 R N -1.077 119.438 120.500 0.026 0.000 2.393 252 R HA 0.167 4.507 4.340 -0.000 0.000 0.244 252 R C 0.904 177.202 176.300 -0.003 0.000 0.920 252 R CA 0.686 56.793 56.100 0.012 0.000 1.076 252 R CB 1.265 31.573 30.300 0.014 0.000 1.119 252 R HN 0.285 nan 8.270 nan 0.000 0.524 253 G N -0.107 108.691 108.800 -0.003 0.000 2.205 253 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.180 253 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.180 253 G C 0.281 175.173 174.900 -0.014 0.000 1.004 253 G CA -0.169 44.925 45.100 -0.010 0.000 0.670 253 G HN 0.466 nan 8.290 nan 0.000 0.496 254 A N 0.774 123.582 122.820 -0.020 0.000 2.520 254 A HA 0.548 4.868 4.320 -0.000 0.000 0.235 254 A C 1.817 179.386 177.584 -0.026 0.000 1.065 254 A CA 0.569 52.588 52.037 -0.030 0.000 0.764 254 A CB -0.060 18.907 19.000 -0.054 0.000 1.002 254 A HN 1.417 nan 8.150 nan 0.000 0.502 255 I N -0.918 119.649 120.570 -0.004 0.000 2.546 255 I HA 0.346 4.516 4.170 -0.000 0.000 0.255 255 I C 0.786 176.903 176.117 0.001 0.000 1.163 255 I CA 1.212 62.520 61.300 0.014 0.000 1.457 255 I CB -0.234 37.795 38.000 0.048 0.000 1.092 255 I HN 0.642 nan 8.210 nan 0.000 0.434 256 A N 0.508 123.295 122.820 -0.055 0.000 2.612 256 A HA 0.753 5.073 4.320 -0.000 0.000 0.293 256 A C -0.623 176.686 177.584 -0.457 0.000 1.075 256 A CA 0.065 52.041 52.037 -0.101 0.000 0.680 256 A CB 1.255 20.324 19.000 0.115 0.000 1.279 256 A HN 0.411 nan 8.150 nan 0.000 0.411 257 S N -0.572 114.870 115.700 -0.429 0.000 2.570 257 S HA 0.715 5.185 4.470 -0.000 0.000 0.270 257 S C -1.552 172.856 174.600 -0.320 0.000 1.149 257 S CA -0.524 57.276 58.200 -0.667 0.000 0.837 257 S CB 1.561 64.516 63.200 -0.408 0.000 1.124 257 S HN 1.907 nan 8.310 nan 0.000 0.465 258 L N 1.772 122.830 121.223 -0.274 0.000 2.480 258 L HA 0.743 5.083 4.340 -0.000 0.000 0.253 258 L C 0.054 176.894 176.870 -0.050 0.000 1.324 258 L CA 0.321 55.155 54.840 -0.010 0.000 0.916 258 L CB 0.544 42.764 42.059 0.268 0.000 1.160 258 L HN 1.110 nan 8.230 nan 0.000 0.503 259 G N 0.353 109.065 108.800 -0.146 0.000 2.537 259 G HA2 0.527 4.487 3.960 -0.000 0.000 0.323 259 G HA3 0.527 4.487 3.960 -0.000 0.000 0.323 259 G C -0.778 173.955 174.900 -0.278 0.000 1.207 259 G CA -0.567 44.410 45.100 -0.206 0.000 0.976 259 G HN 0.137 nan 8.290 nan 0.000 0.487 260 F N -0.575 119.339 119.950 -0.059 0.000 2.375 260 F HA 0.291 4.817 4.527 -0.000 0.000 0.313 260 F C 0.729 176.397 175.800 -0.221 0.000 1.176 260 F CA -0.652 57.215 58.000 -0.222 0.000 1.142 260 F CB 0.856 39.569 39.000 -0.479 0.000 1.275 260 F HN 0.231 nan 8.300 nan 0.000 0.544 261 D N 0.226 120.653 120.400 0.045 0.000 2.456 261 D HA 0.083 4.723 4.640 -0.000 0.000 0.219 261 D C 0.277 176.581 176.300 0.007 0.000 1.126 261 D CA -0.068 53.970 54.000 0.063 0.000 0.890 261 D CB -0.045 40.810 40.800 0.092 0.000 1.025 261 D HN 0.375 nan 8.370 nan 0.000 0.511 262 Y N 2.348 122.738 120.300 0.150 0.000 2.373 262 Y HA -0.155 4.394 4.550 -0.000 0.000 0.293 262 Y C 1.771 177.732 175.900 0.103 0.000 1.129 262 Y CA 0.738 58.906 58.100 0.113 0.000 1.226 262 Y CB -0.317 38.202 38.460 0.097 0.000 1.000 262 Y HN 0.547 nan 8.280 nan 0.000 0.549 263 Y N 0.903 121.286 120.300 0.138 0.000 2.181 263 Y HA -0.285 4.265 4.550 -0.000 0.000 0.288 263 Y C 2.233 178.162 175.900 0.048 0.000 1.146 263 Y CA 1.613 59.760 58.100 0.079 0.000 1.164 263 Y CB -0.177 38.316 38.460 0.055 0.000 0.982 263 Y HN 0.017 nan 8.280 nan 0.000 0.515 264 Q N 0.323 120.179 119.800 0.094 0.000 2.167 264 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 264 Q C 2.447 178.403 176.000 -0.072 0.000 0.970 264 Q CA 1.647 57.445 55.803 -0.008 0.000 0.855 264 Q CB -0.347 28.427 28.738 0.060 0.000 0.911 264 Q HN 0.636 nan 8.270 nan 0.000 0.438 265 I N 0.140 120.671 120.570 -0.066 0.000 2.226 265 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 265 I C 2.248 178.326 176.117 -0.065 0.000 1.100 265 I CA 1.259 62.510 61.300 -0.081 0.000 1.374 265 I CB -0.591 37.348 38.000 -0.102 0.000 1.057 265 I HN 0.215 nan 8.210 nan 0.000 0.413 266 G N 0.501 109.255 108.800 -0.076 0.000 2.421 266 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 266 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 266 G C 1.709 176.518 174.900 -0.151 0.000 1.171 266 G CA 0.924 45.962 45.100 -0.103 0.000 0.775 266 G HN 0.244 nan 8.290 nan 0.000 0.543 267 V N 0.632 120.393 119.914 -0.254 0.000 2.332 267 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 267 V C 2.881 178.929 176.094 -0.077 0.000 1.055 267 V CA 2.316 64.498 62.300 -0.196 0.000 1.038 267 V CB -0.630 31.059 31.823 -0.223 0.000 0.651 267 V HN 0.452 nan 8.190 nan 0.000 0.450 268 Q N -0.545 119.226 119.800 -0.049 0.000 2.167 268 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 268 Q C 2.298 178.351 176.000 0.089 0.000 0.970 268 Q CA 1.763 57.576 55.803 0.017 0.000 0.855 268 Q CB -0.338 28.416 28.738 0.027 0.000 0.911 268 Q HN 0.656 nan 8.270 nan 0.000 0.438 269 T N 0.971 115.548 114.554 0.037 0.000 2.803 269 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 269 T C 1.885 176.634 174.700 0.082 0.000 1.052 269 T CA 1.203 63.329 62.100 0.044 0.000 1.136 269 T CB -0.210 68.640 68.868 -0.030 0.000 0.864 269 T HN 0.391 nan 8.240 nan 0.000 0.467 270 A N 1.825 124.668 122.820 0.038 0.000 1.969 270 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 270 A C 2.054 179.660 177.584 0.036 0.000 1.169 270 A CA 1.428 53.482 52.037 0.030 0.000 0.635 270 A CB -0.478 18.528 19.000 0.010 0.000 0.810 270 A HN 0.330 nan 8.150 nan 0.000 0.445 271 D N -0.903 119.518 120.400 0.036 0.000 2.104 271 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 271 D C 1.611 177.879 176.300 -0.054 0.000 0.994 271 D CA 1.536 55.522 54.000 -0.023 0.000 0.830 271 D CB -0.465 40.283 40.800 -0.087 0.000 0.959 271 D HN 0.653 nan 8.370 nan 0.000 0.452 272 Y N 0.715 120.971 120.300 -0.073 0.000 2.114 272 Y HA -0.167 4.383 4.550 -0.000 0.000 0.284 272 Y C 2.636 178.483 175.900 -0.090 0.000 1.143 272 Y CA 0.590 58.637 58.100 -0.089 0.000 1.135 272 Y CB -0.578 37.806 38.460 -0.127 0.000 0.980 272 Y HN -0.182 nan 8.280 nan 0.000 0.499 273 V N -0.099 119.859 119.914 0.074 0.000 2.287 273 V HA -0.381 3.738 4.120 -0.000 0.000 0.248 273 V C 2.473 178.515 176.094 -0.087 0.000 1.053 273 V CA 1.885 64.167 62.300 -0.029 0.000 1.027 273 V CB -1.378 30.414 31.823 -0.052 0.000 0.646 273 V HN 0.498 nan 8.190 nan 0.000 0.447 274 A N -0.177 122.604 122.820 -0.064 0.000 1.902 274 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 274 A C 2.415 179.993 177.584 -0.009 0.000 1.181 274 A CA 2.023 54.038 52.037 -0.037 0.000 0.623 274 A CB -0.752 18.313 19.000 0.108 0.000 0.818 274 A HN 0.583 nan 8.150 nan 0.000 0.443 275 A N -0.143 122.660 122.820 -0.029 0.000 1.933 275 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 275 A C 2.104 179.670 177.584 -0.029 0.000 1.175 275 A CA 1.495 53.509 52.037 -0.039 0.000 0.628 275 A CB -0.556 18.388 19.000 -0.093 0.000 0.814 275 A HN 0.500 nan 8.150 nan 0.000 0.444 276 I N -0.473 120.078 120.570 -0.031 0.000 2.252 276 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 276 I C 2.258 178.355 176.117 -0.033 0.000 1.102 276 I CA 0.929 62.213 61.300 -0.027 0.000 1.385 276 I CB -0.275 37.710 38.000 -0.025 0.000 1.064 276 I HN 0.270 nan 8.210 nan 0.000 0.414 277 L N 0.301 121.490 121.223 -0.057 0.000 2.191 277 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 277 L C 1.720 178.596 176.870 0.010 0.000 1.103 277 L CA 1.345 56.152 54.840 -0.056 0.000 0.769 277 L CB -0.415 41.544 42.059 -0.167 0.000 0.908 277 L HN 0.262 nan 8.230 nan 0.000 0.438 278 E N -0.550 119.665 120.200 0.025 0.000 2.445 278 E HA 0.093 4.443 4.350 -0.000 0.000 0.189 278 E C 1.141 177.749 176.600 0.014 0.000 1.069 278 E CA 0.445 56.868 56.400 0.037 0.000 0.871 278 E CB 0.291 30.018 29.700 0.045 0.000 0.991 278 E HN 0.482 nan 8.360 nan 0.000 0.481 279 G N 1.275 110.077 108.800 0.004 0.000 2.159 279 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.227 279 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.227 279 G C 0.134 175.031 174.900 -0.006 0.000 0.986 279 G CA -0.490 44.610 45.100 -0.000 0.000 0.651 279 G HN -0.014 nan 8.290 nan 0.000 0.523 280 K N 1.175 121.568 120.400 -0.011 0.000 2.270 280 K HA 0.316 4.636 4.320 -0.000 0.000 0.276 280 K C 0.520 177.115 176.600 -0.009 0.000 1.023 280 K CA -0.274 56.004 56.287 -0.015 0.000 0.955 280 K CB 0.713 33.197 32.500 -0.027 0.000 0.975 280 K HN 0.317 nan 8.250 nan 0.000 0.471 281 E N 4.049 124.246 120.200 -0.006 0.000 2.290 281 E HA 0.031 4.381 4.350 -0.000 0.000 0.277 281 E C -1.513 175.090 176.600 0.006 0.000 1.035 281 E CA -1.678 54.722 56.400 0.000 0.000 0.873 281 E CB 0.703 30.405 29.700 0.003 0.000 1.029 281 E HN 0.283 nan 8.360 nan 0.000 0.419 282 P HA -0.150 nan 4.420 nan 0.000 0.216 282 P C 1.211 178.528 177.300 0.030 0.000 1.150 282 P CA 1.090 64.204 63.100 0.023 0.000 0.837 282 P CB 0.196 31.903 31.700 0.012 0.000 0.786 283 G N 0.266 109.080 108.800 0.024 0.000 2.559 283 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 283 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 283 G C 1.513 176.430 174.900 0.028 0.000 1.126 283 G CA 0.927 46.045 45.100 0.030 0.000 0.778 283 G HN 0.480 nan 8.290 nan 0.000 0.543 284 S N -0.643 115.069 115.700 0.019 0.000 2.556 284 S HA 0.381 4.851 4.470 -0.000 0.000 0.216 284 S C 0.564 175.170 174.600 0.009 0.000 0.970 284 S CA -0.527 57.680 58.200 0.011 0.000 0.912 284 S CB -0.026 63.174 63.200 0.000 0.000 0.790 284 S HN 0.109 nan 8.310 nan 0.000 0.504 285 L N 2.873 124.113 121.223 0.028 0.000 2.272 285 L HA 0.481 4.821 4.340 -0.000 0.000 0.289 285 L C -0.713 176.216 176.870 0.099 0.000 1.032 285 L CA -0.881 53.981 54.840 0.037 0.000 0.810 285 L CB 0.941 43.031 42.059 0.051 0.000 1.205 285 L HN 0.067 nan 8.230 nan 0.000 0.422 286 D N 2.324 122.768 120.400 0.073 0.000 2.443 286 D HA 0.065 4.705 4.640 -0.000 0.000 0.239 286 D C 0.059 176.461 176.300 0.170 0.000 1.136 286 D CA -0.045 54.011 54.000 0.093 0.000 0.879 286 D CB 1.554 42.388 40.800 0.057 0.000 1.195 286 D HN 0.040 nan 8.370 nan 0.000 0.443 287 V N 2.212 122.194 119.914 0.114 0.000 2.572 287 V HA -0.014 4.106 4.120 -0.000 0.000 0.291 287 V C 0.527 176.677 176.094 0.093 0.000 1.039 287 V CA -0.022 62.322 62.300 0.073 0.000 1.055 287 V CB 1.059 32.955 31.823 0.120 0.000 0.969 287 V HN 0.431 nan 8.190 nan 0.000 0.482 288 Q N 4.135 123.984 119.800 0.083 0.000 2.241 288 Q HA 0.510 4.849 4.340 -0.000 0.000 0.254 288 Q C -1.020 174.983 176.000 0.005 0.000 0.917 288 Q CA -0.270 55.578 55.803 0.075 0.000 0.919 288 Q CB 1.838 30.663 28.738 0.146 0.000 1.237 288 Q HN 0.563 nan 8.270 nan 0.000 0.434 289 V N 3.452 123.360 119.914 -0.010 0.000 2.394 289 V HA 0.665 4.785 4.120 -0.000 0.000 0.282 289 V C 0.059 176.073 176.094 -0.134 0.000 1.031 289 V CA -0.725 61.541 62.300 -0.056 0.000 0.881 289 V CB 0.950 32.764 31.823 -0.015 0.000 0.982 289 V HN 0.988 nan 8.190 nan 0.000 0.451 290 A N 6.094 128.728 122.820 -0.311 0.000 2.520 290 A HA 0.494 4.814 4.320 -0.000 0.000 0.235 290 A C 0.222 177.626 177.584 -0.299 0.000 1.065 290 A CA 0.147 51.886 52.037 -0.496 0.000 0.764 290 A CB 0.193 18.505 19.000 -1.147 0.000 1.002 290 A HN 0.726 nan 8.150 nan 0.000 0.502 291 K N -0.078 120.279 120.400 -0.072 0.000 2.480 291 K HA 0.647 4.967 4.320 -0.000 0.000 0.258 291 K C -0.074 176.675 176.600 0.249 0.000 0.990 291 K CA 0.064 56.448 56.287 0.160 0.000 0.857 291 K CB 1.736 34.282 32.500 0.078 0.000 1.384 291 K HN 2.033 nan 8.250 nan 0.000 0.446 292 G N 1.427 110.361 108.800 0.224 0.000 2.883 292 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 292 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 292 G C -0.619 174.374 174.900 0.154 0.000 0.908 292 G CA -0.204 44.984 45.100 0.148 0.000 0.978 292 G HN 0.352 nan 8.290 nan 0.000 0.365 293 S N 1.936 117.657 115.700 0.034 0.000 2.608 293 S HA 0.666 5.136 4.470 -0.000 0.000 0.291 293 S C -0.219 174.368 174.600 -0.021 0.000 1.146 293 S CA -0.951 57.196 58.200 -0.089 0.000 1.043 293 S CB 1.647 64.691 63.200 -0.259 0.000 1.037 293 S HN 0.581 nan 8.310 nan 0.000 0.520 294 D N 1.903 122.288 120.400 -0.024 0.000 2.232 294 D HA 0.241 4.881 4.640 -0.000 0.000 0.242 294 D C -0.557 175.739 176.300 -0.007 0.000 1.093 294 D CA -0.507 53.493 54.000 -0.001 0.000 0.845 294 D CB 1.492 42.296 40.800 0.007 0.000 1.124 294 D HN 0.213 nan 8.370 nan 0.000 0.467 295 L N 3.608 124.839 121.223 0.013 0.000 2.369 295 L HA 0.184 4.524 4.340 -0.000 0.000 0.279 295 L C -0.952 175.922 176.870 0.007 0.000 1.108 295 L CA -0.032 54.822 54.840 0.023 0.000 0.852 295 L CB 0.568 42.654 42.059 0.045 0.000 1.169 295 L HN 0.076 nan 8.230 nan 0.000 0.452 296 V N 6.417 126.322 119.914 -0.015 0.000 2.680 296 V HA 0.567 4.687 4.120 -0.000 0.000 0.309 296 V C -0.297 175.784 176.094 -0.023 0.000 1.052 296 V CA -0.747 61.540 62.300 -0.021 0.000 0.908 296 V CB 2.024 33.825 31.823 -0.037 0.000 1.001 296 V HN 0.484 nan 8.190 nan 0.000 0.431 297 I N 3.336 123.902 120.570 -0.007 0.000 2.465 297 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 297 I C -0.215 175.900 176.117 -0.003 0.000 1.014 297 I CA -0.802 60.499 61.300 0.002 0.000 1.093 297 I CB 1.853 39.864 38.000 0.018 0.000 1.267 297 I HN 0.571 nan 8.210 nan 0.000 0.431 298 N N 5.455 124.153 118.700 -0.004 0.000 2.678 298 N HA 0.203 4.943 4.740 -0.000 0.000 0.231 298 N C 0.779 176.292 175.510 0.006 0.000 1.038 298 N CA -0.061 52.988 53.050 -0.002 0.000 0.932 298 N CB 0.861 39.343 38.487 -0.007 0.000 1.176 298 N HN 0.470 nan 8.380 nan 0.000 0.511 299 K N 0.643 121.047 120.400 0.007 0.000 2.026 299 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 299 K C 1.411 178.016 176.600 0.008 0.000 1.048 299 K CA 1.712 58.004 56.287 0.009 0.000 0.929 299 K CB 0.155 32.659 32.500 0.008 0.000 0.713 299 K HN 0.453 nan 8.250 nan 0.000 0.439 300 T N 1.103 115.660 114.554 0.005 0.000 2.580 300 T HA -0.242 4.108 4.350 -0.000 0.000 0.265 300 T C 2.030 176.733 174.700 0.005 0.000 1.063 300 T CA 1.649 63.752 62.100 0.004 0.000 1.170 300 T CB -0.585 68.284 68.868 0.003 0.000 0.863 300 T HN 0.333 nan 8.240 nan 0.000 0.418 301 A N 1.614 124.436 122.820 0.004 0.000 1.948 301 A HA 0.015 4.335 4.320 -0.000 0.000 0.220 301 A C 2.648 180.237 177.584 0.009 0.000 1.177 301 A CA 2.199 54.238 52.037 0.004 0.000 0.636 301 A CB -1.207 17.794 19.000 0.002 0.000 0.815 301 A HN 0.582 nan 8.150 nan 0.000 0.449 302 A N -0.034 122.794 122.820 0.012 0.000 1.873 302 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 302 A C 2.030 179.622 177.584 0.014 0.000 1.186 302 A CA 1.826 53.873 52.037 0.017 0.000 0.616 302 A CB -0.582 18.430 19.000 0.021 0.000 0.823 302 A HN 0.741 nan 8.150 nan 0.000 0.442 303 E N -0.021 120.185 120.200 0.011 0.000 2.077 303 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 303 E C 1.950 178.555 176.600 0.008 0.000 0.989 303 E CA 1.536 57.941 56.400 0.009 0.000 0.800 303 E CB -0.359 29.345 29.700 0.008 0.000 0.746 303 E HN 0.710 nan 8.360 nan 0.000 0.452 304 Q N -0.118 119.686 119.800 0.007 0.000 2.297 304 Q HA -0.079 4.261 4.340 -0.000 0.000 0.208 304 Q C 1.817 177.821 176.000 0.007 0.000 0.981 304 Q CA 1.019 56.825 55.803 0.005 0.000 0.876 304 Q CB 0.013 28.753 28.738 0.004 0.000 0.921 304 Q HN 0.406 nan 8.270 nan 0.000 0.446 305 L N -1.036 120.193 121.223 0.009 0.000 2.607 305 L HA 0.192 4.532 4.340 -0.000 0.000 0.228 305 L C 0.932 177.808 176.870 0.011 0.000 1.123 305 L CA 0.129 54.975 54.840 0.010 0.000 0.890 305 L CB 0.247 42.315 42.059 0.014 0.000 1.103 305 L HN 0.310 nan 8.230 nan 0.000 0.468 306 G N 1.177 109.983 108.800 0.010 0.000 2.176 306 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.252 306 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.252 306 G C 0.041 174.948 174.900 0.012 0.000 1.024 306 G CA 0.030 45.135 45.100 0.010 0.000 0.755 306 G HN 0.309 nan 8.290 nan 0.000 0.507 307 I N 0.539 121.118 120.570 0.014 0.000 2.412 307 I HA 0.408 4.578 4.170 -0.000 0.000 0.296 307 I C 0.353 176.480 176.117 0.017 0.000 0.987 307 I CA -0.546 60.764 61.300 0.017 0.000 1.180 307 I CB 1.982 39.996 38.000 0.023 0.000 1.340 307 I HN 0.008 nan 8.210 nan 0.000 0.455 308 T N 6.747 121.310 114.554 0.016 0.000 2.753 308 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 308 T C 0.068 174.779 174.700 0.018 0.000 0.981 308 T CA -0.394 61.715 62.100 0.015 0.000 0.956 308 T CB 0.254 69.129 68.868 0.012 0.000 0.936 308 T HN 0.160 nan 8.240 nan 0.000 0.463 309 I N 6.113 126.695 120.570 0.021 0.000 2.416 309 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 309 I C -1.896 174.233 176.117 0.021 0.000 1.051 309 I CA -2.866 58.449 61.300 0.025 0.000 1.375 309 I CB 0.319 38.337 38.000 0.030 0.000 1.407 309 I HN 0.294 nan 8.210 nan 0.000 0.516 310 P HA 0.066 nan 4.420 nan 0.000 0.270 310 P C 0.732 178.042 177.300 0.015 0.000 1.223 310 P CA -0.162 62.947 63.100 0.015 0.000 0.785 310 P CB 0.901 32.608 31.700 0.013 0.000 0.923 311 E N 1.331 121.538 120.200 0.013 0.000 2.051 311 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 311 E C 2.031 178.639 176.600 0.013 0.000 0.991 311 E CA 1.849 58.257 56.400 0.012 0.000 0.799 311 E CB -1.107 28.599 29.700 0.010 0.000 0.748 311 E HN 0.479 nan 8.360 nan 0.000 0.449 312 A N 0.532 123.359 122.820 0.012 0.000 2.024 312 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 312 A C 2.521 180.115 177.584 0.017 0.000 1.164 312 A CA 1.545 53.590 52.037 0.013 0.000 0.643 312 A CB -0.428 18.578 19.000 0.011 0.000 0.806 312 A HN 0.157 nan 8.150 nan 0.000 0.451 313 V N -0.453 119.472 119.914 0.020 0.000 2.379 313 V HA -0.136 3.984 4.120 -0.000 0.000 0.243 313 V C 2.461 178.572 176.094 0.027 0.000 1.035 313 V CA 1.475 63.791 62.300 0.027 0.000 1.035 313 V CB -0.643 31.200 31.823 0.033 0.000 0.673 313 V HN 0.557 nan 8.190 nan 0.000 0.457 314 L N 0.364 121.601 121.223 0.023 0.000 2.127 314 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 314 L C 2.681 179.561 176.870 0.017 0.000 1.089 314 L CA 1.540 56.392 54.840 0.020 0.000 0.757 314 L CB -0.690 41.379 42.059 0.017 0.000 0.899 314 L HN 0.389 nan 8.230 nan 0.000 0.434 315 A N -0.045 122.785 122.820 0.016 0.000 1.933 315 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 315 A C 2.276 179.870 177.584 0.016 0.000 1.175 315 A CA 1.291 53.336 52.037 0.014 0.000 0.628 315 A CB -0.382 18.626 19.000 0.013 0.000 0.814 315 A HN 0.352 nan 8.150 nan 0.000 0.444 316 R N -0.252 120.259 120.500 0.019 0.000 2.313 316 R HA 0.199 4.539 4.340 -0.000 0.000 0.199 316 R C 0.561 176.875 176.300 0.022 0.000 0.958 316 R CA 0.404 56.517 56.100 0.021 0.000 1.047 316 R CB -0.285 30.029 30.300 0.025 0.000 0.955 316 R HN 0.417 nan 8.270 nan 0.000 0.481 317 A N 1.678 124.511 122.820 0.021 0.000 2.444 317 A HA 0.051 4.371 4.320 -0.000 0.000 0.287 317 A C 1.443 179.036 177.584 0.015 0.000 1.195 317 A CA -0.024 52.025 52.037 0.020 0.000 0.858 317 A CB 0.146 19.157 19.000 0.018 0.000 1.117 317 A HN 0.349 nan 8.150 nan 0.000 0.521 318 T N 0.033 114.596 114.554 0.015 0.000 2.977 318 T HA 0.060 4.410 4.350 -0.000 0.000 0.271 318 T C 0.821 175.526 174.700 0.008 0.000 1.105 318 T CA 1.344 63.451 62.100 0.012 0.000 1.116 318 T CB -0.236 68.641 68.868 0.014 0.000 0.878 318 T HN 0.984 nan 8.240 nan 0.000 0.509 319 S N -2.123 113.581 115.700 0.006 0.000 2.643 319 S HA 0.554 5.024 4.470 -0.000 0.000 0.270 319 S C -0.452 174.150 174.600 0.003 0.000 1.166 319 S CA -0.158 58.044 58.200 0.003 0.000 0.815 319 S CB 1.597 64.797 63.200 -0.000 0.000 1.139 319 S HN 0.112 nan 8.310 nan 0.000 0.472 320 T N 1.028 115.583 114.554 0.001 0.000 3.839 320 T HA 0.207 4.556 4.350 -0.000 0.000 0.319 320 T C -0.081 174.620 174.700 0.001 0.000 0.904 320 T CA -0.257 61.844 62.100 0.003 0.000 0.986 320 T CB -0.488 68.383 68.868 0.005 0.000 1.188 320 T HN 0.745 nan 8.240 nan 0.000 0.550 321 K N 0.000 120.399 120.400 -0.001 0.000 2.780 321 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 321 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 321 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 321 K HN 0.000 nan 8.250 nan 0.000 0.543