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 3ckg_1_A DATA FIRST_RESID 23 DATA SEQUENCE GSHMKNSVSV DLPGSMKVLV SKSSNADGKY DLIATVDALE LSGTSDKNNG DATA SEQUENCE SGVLEGVKAD ASKVKLTISD DLGQTTLEVF KSDGSTLVSK KVTSNGSSTE DATA SEQUENCE ERADGTRLEY TGIKSDGSGK AKEVLKGYVL EGTLTAEKTT LVVKEGTVTL DATA SEQUENCE SKNISKSGEV SVELNDTDSS AATKKTAAWN SGTSTLTITV NSKKTKDLVF DATA SEQUENCE TSSNTITVQQ YDSNGTSLEG SAVEITKLDE IKNALK 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 23 G C 0.000 175.011 174.900 0.186 0.000 0.946 23 G CA 0.000 45.155 45.100 0.092 0.000 0.502 24 S N 0.131 115.898 115.700 0.112 0.000 2.558 24 S HA 0.466 4.934 4.470 -0.003 0.000 0.291 24 S C 0.053 174.733 174.600 0.133 0.000 1.306 24 S CA 0.788 59.027 58.200 0.065 0.000 1.056 24 S CB 0.011 63.217 63.200 0.010 0.000 0.836 24 S HN 1.090 nan 8.310 nan 0.000 0.504 25 H N -0.858 118.214 119.070 0.003 0.000 3.042 25 H HA 0.507 5.062 4.556 -0.003 0.000 0.346 25 H C -1.008 174.323 175.328 0.005 0.000 1.294 25 H CA -1.241 54.809 56.048 0.004 0.000 1.141 25 H CB 0.227 29.991 29.762 0.004 0.000 1.872 25 H HN 0.310 nan 8.280 nan 0.000 0.541 26 M N 1.765 121.420 119.600 0.092 0.000 2.239 26 M HA 0.136 4.614 4.480 -0.003 0.000 0.348 26 M C -0.076 176.287 176.300 0.105 0.000 1.239 26 M CA 0.344 55.672 55.300 0.047 0.000 1.114 26 M CB 0.431 33.062 32.600 0.053 0.000 1.641 26 M HN 0.670 nan 8.290 nan 0.000 0.453 27 K N 2.925 123.346 120.400 0.034 0.000 2.378 27 K HA 0.014 4.332 4.320 -0.003 0.000 0.288 27 K C 0.105 176.750 176.600 0.075 0.000 1.057 27 K CA 0.126 56.453 56.287 0.067 0.000 0.971 27 K CB 0.246 32.759 32.500 0.021 0.000 0.975 27 K HN 0.494 nan 8.250 nan 0.000 0.475 28 N N 0.491 119.247 118.700 0.093 0.000 2.230 28 N HA 0.037 4.775 4.740 -0.003 0.000 0.202 28 N C -0.964 174.586 175.510 0.067 0.000 1.119 28 N CA 0.071 53.163 53.050 0.070 0.000 0.851 28 N CB 0.790 39.314 38.487 0.062 0.000 0.990 28 N HN 0.249 nan 8.380 nan 0.000 0.497 29 S N -0.858 114.880 115.700 0.064 0.000 2.632 29 S HA 0.604 5.073 4.470 -0.003 0.000 0.289 29 S C -0.859 173.768 174.600 0.045 0.000 1.115 29 S CA -0.710 57.526 58.200 0.060 0.000 0.889 29 S CB 2.381 65.615 63.200 0.055 0.000 1.116 29 S HN -0.261 nan 8.310 nan 0.000 0.486 30 V N 1.502 121.438 119.914 0.037 0.000 2.628 30 V HA 0.607 4.725 4.120 -0.003 0.000 0.306 30 V C 0.082 176.185 176.094 0.016 0.000 1.045 30 V CA -0.686 61.627 62.300 0.021 0.000 0.905 30 V CB 1.968 33.797 31.823 0.012 0.000 0.997 30 V HN 0.837 nan 8.190 nan 0.000 0.436 31 S N 2.924 118.631 115.700 0.011 0.000 2.513 31 S HA 0.631 5.099 4.470 -0.003 0.000 0.276 31 S C -0.684 173.917 174.600 0.001 0.000 1.254 31 S CA -0.386 57.819 58.200 0.008 0.000 1.053 31 S CB 0.895 64.100 63.200 0.008 0.000 0.958 31 S HN 0.502 nan 8.310 nan 0.000 0.491 32 V N 5.215 125.128 119.914 -0.001 0.000 2.540 32 V HA 0.385 4.503 4.120 -0.003 0.000 0.302 32 V C -0.575 175.515 176.094 -0.005 0.000 1.035 32 V CA -1.030 61.265 62.300 -0.007 0.000 0.873 32 V CB 1.974 33.789 31.823 -0.012 0.000 0.992 32 V HN 0.822 nan 8.190 nan 0.000 0.428 33 D N 4.672 125.068 120.400 -0.007 0.000 2.308 33 D HA 0.538 5.176 4.640 -0.003 0.000 0.251 33 D C -0.269 176.027 176.300 -0.007 0.000 1.127 33 D CA 0.195 54.191 54.000 -0.006 0.000 0.876 33 D CB 1.738 42.534 40.800 -0.007 0.000 1.176 33 D HN 0.289 nan 8.370 nan 0.000 0.446 34 L N 2.389 123.609 121.223 -0.005 0.000 2.279 34 L HA 0.460 4.798 4.340 -0.003 0.000 0.262 34 L C -2.248 174.618 176.870 -0.005 0.000 1.019 34 L CA -2.214 52.623 54.840 -0.005 0.000 0.823 34 L CB 1.524 43.582 42.059 -0.002 0.000 1.358 34 L HN 0.061 nan 8.230 nan 0.000 0.432 35 P HA 0.084 nan 4.420 nan 0.000 0.268 35 P C 0.406 177.701 177.300 -0.008 0.000 1.208 35 P CA 0.415 63.512 63.100 -0.005 0.000 0.777 35 P CB 0.426 32.126 31.700 -0.001 0.000 0.875 36 G N 1.768 110.560 108.800 -0.013 0.000 2.221 36 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.265 36 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.265 36 G C 0.404 175.290 174.900 -0.024 0.000 1.041 36 G CA 0.489 45.576 45.100 -0.022 0.000 0.807 36 G HN 0.963 nan 8.290 nan 0.000 0.502 37 S N -3.107 112.581 115.700 -0.020 0.000 3.462 37 S HA -0.324 4.144 4.470 -0.003 0.000 0.370 37 S C 0.621 175.213 174.600 -0.013 0.000 1.028 37 S CA 2.050 60.240 58.200 -0.017 0.000 1.119 37 S CB -1.735 61.452 63.200 -0.021 0.000 0.906 37 S HN 1.728 nan 8.310 nan 0.000 0.471 38 M N 0.890 120.484 119.600 -0.010 0.000 2.291 38 M HA 0.467 4.945 4.480 -0.003 0.000 0.324 38 M C -0.108 176.190 176.300 -0.003 0.000 1.148 38 M CA -0.097 55.200 55.300 -0.005 0.000 1.104 38 M CB 0.870 33.468 32.600 -0.003 0.000 1.483 38 M HN 0.322 nan 8.290 nan 0.000 0.467 39 K N 1.786 122.186 120.400 -0.000 0.000 2.477 39 K HA 0.687 5.005 4.320 -0.003 0.000 0.255 39 K C -1.870 174.733 176.600 0.005 0.000 0.952 39 K CA -0.910 55.378 56.287 0.001 0.000 0.826 39 K CB 2.807 35.308 32.500 0.002 0.000 1.331 39 K HN 0.528 nan 8.250 nan 0.000 0.437 40 V N 3.346 123.264 119.914 0.006 0.000 2.789 40 V HA 0.475 4.593 4.120 -0.003 0.000 0.311 40 V C -1.465 174.636 176.094 0.012 0.000 1.073 40 V CA -0.915 61.392 62.300 0.010 0.000 0.921 40 V CB 1.721 33.550 31.823 0.010 0.000 1.009 40 V HN 0.594 nan 8.190 nan 0.000 0.426 41 L N 6.343 127.577 121.223 0.019 0.000 2.264 41 L HA 0.617 4.955 4.340 -0.003 0.000 0.289 41 L C -0.326 176.564 176.870 0.033 0.000 1.044 41 L CA -0.517 54.338 54.840 0.025 0.000 0.807 41 L CB 1.597 43.673 42.059 0.029 0.000 1.192 41 L HN 0.499 nan 8.230 nan 0.000 0.425 42 V N 3.343 123.278 119.914 0.035 0.000 2.628 42 V HA 0.483 4.601 4.120 -0.003 0.000 0.306 42 V C 0.296 176.444 176.094 0.091 0.000 1.045 42 V CA -0.458 61.876 62.300 0.056 0.000 0.905 42 V CB 2.384 34.215 31.823 0.014 0.000 0.997 42 V HN 0.899 nan 8.190 nan 0.000 0.436 43 S N 5.027 120.820 115.700 0.156 0.000 2.579 43 S HA 0.263 4.731 4.470 -0.003 0.000 0.275 43 S C 0.735 175.479 174.600 0.240 0.000 1.345 43 S CA -0.231 58.070 58.200 0.168 0.000 1.031 43 S CB 0.928 64.210 63.200 0.137 0.000 0.892 43 S HN 0.813 nan 8.310 nan 0.000 0.529 44 K N 0.791 121.288 120.400 0.162 0.000 2.155 44 K HA 0.013 4.331 4.320 -0.003 0.000 0.203 44 K C 0.857 177.600 176.600 0.239 0.000 1.052 44 K CA 1.033 57.416 56.287 0.160 0.000 0.948 44 K CB -0.039 32.515 32.500 0.091 0.000 0.728 44 K HN 0.824 nan 8.250 nan 0.000 0.448 45 S N -0.321 115.476 115.700 0.161 0.000 2.634 45 S HA 0.415 4.884 4.470 -0.003 0.000 0.296 45 S C -0.276 174.136 174.600 -0.314 0.000 1.104 45 S CA -1.032 57.191 58.200 0.039 0.000 0.920 45 S CB 1.909 65.107 63.200 -0.004 0.000 1.111 45 S HN 0.113 nan 8.310 nan 0.000 0.493 46 S N 1.041 116.387 115.700 -0.590 0.000 2.646 46 S HA 0.535 5.003 4.470 -0.003 0.000 0.276 46 S C 0.105 174.506 174.600 -0.332 0.000 1.222 46 S CA -0.719 57.013 58.200 -0.779 0.000 1.014 46 S CB 0.153 62.864 63.200 -0.815 0.000 0.991 46 S HN 0.960 nan 8.310 nan 0.000 0.533 47 N N 0.829 119.376 118.700 -0.255 0.000 2.374 47 N HA 0.421 5.160 4.740 -0.003 0.000 0.284 47 N C 1.078 176.524 175.510 -0.106 0.000 1.280 47 N CA -0.233 52.734 53.050 -0.137 0.000 0.963 47 N CB -0.464 37.963 38.487 -0.099 0.000 1.141 47 N HN 0.729 nan 8.380 nan 0.000 0.565 48 A N -1.356 121.423 122.820 -0.068 0.000 2.121 48 A HA -0.089 4.229 4.320 -0.003 0.000 0.218 48 A C 0.868 178.426 177.584 -0.044 0.000 1.154 48 A CA 1.138 53.145 52.037 -0.050 0.000 0.679 48 A CB -0.600 18.379 19.000 -0.035 0.000 0.795 48 A HN 0.683 nan 8.150 nan 0.000 0.458 49 D N -1.067 119.304 120.400 -0.049 0.000 2.339 49 D HA 0.226 4.864 4.640 -0.003 0.000 0.217 49 D C 1.335 177.611 176.300 -0.041 0.000 1.050 49 D CA 0.976 54.954 54.000 -0.036 0.000 0.856 49 D CB 0.137 40.920 40.800 -0.028 0.000 0.922 49 D HN 0.561 nan 8.370 nan 0.000 0.518 50 G N 1.201 109.958 108.800 -0.071 0.000 2.143 50 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.249 50 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.249 50 G C 0.314 175.149 174.900 -0.108 0.000 0.981 50 G CA -0.034 45.018 45.100 -0.080 0.000 0.665 50 G HN 0.141 nan 8.290 nan 0.000 0.528 51 K N -0.256 120.066 120.400 -0.130 0.000 2.123 51 K HA 0.585 4.903 4.320 -0.003 0.000 0.259 51 K C -0.584 175.883 176.600 -0.221 0.000 0.960 51 K CA -0.732 55.510 56.287 -0.074 0.000 0.872 51 K CB 1.258 33.750 32.500 -0.014 0.000 1.079 51 K HN 0.172 nan 8.250 nan 0.000 0.440 52 Y N 0.748 121.050 120.300 0.005 0.000 2.323 52 Y HA 0.126 4.674 4.550 -0.003 0.000 0.331 52 Y C 0.571 176.474 175.900 0.006 0.000 1.092 52 Y CA -0.320 57.784 58.100 0.006 0.000 1.150 52 Y CB 1.042 39.506 38.460 0.006 0.000 1.200 52 Y HN 0.413 nan 8.280 nan 0.000 0.472 53 D N 3.596 124.068 120.400 0.120 0.000 2.302 53 D HA 0.362 5.000 4.640 -0.003 0.000 0.248 53 D C -0.634 175.719 176.300 0.089 0.000 1.094 53 D CA 0.039 54.086 54.000 0.077 0.000 0.897 53 D CB 1.290 42.116 40.800 0.042 0.000 1.200 53 D HN 0.394 nan 8.370 nan 0.000 0.429 54 L N 2.391 123.652 121.223 0.063 0.000 2.365 54 L HA 0.580 4.918 4.340 -0.003 0.000 0.273 54 L C -0.300 176.592 176.870 0.037 0.000 1.000 54 L CA -0.764 54.106 54.840 0.050 0.000 0.819 54 L CB 1.737 43.824 42.059 0.046 0.000 1.284 54 L HN 0.159 nan 8.230 nan 0.000 0.418 55 I N 2.072 122.661 120.570 0.032 0.000 2.569 55 I HA 0.766 4.934 4.170 -0.003 0.000 0.290 55 I C -0.568 175.562 176.117 0.022 0.000 1.088 55 I CA -0.405 60.910 61.300 0.025 0.000 1.047 55 I CB 2.223 40.237 38.000 0.023 0.000 1.237 55 I HN 0.664 nan 8.210 nan 0.000 0.421 56 A N 3.246 126.077 122.820 0.019 0.000 2.539 56 A HA 0.897 5.215 4.320 -0.003 0.000 0.296 56 A C -0.902 176.691 177.584 0.015 0.000 1.073 56 A CA -0.579 51.468 52.037 0.016 0.000 0.700 56 A CB 1.945 20.954 19.000 0.016 0.000 1.296 56 A HN 0.542 nan 8.150 nan 0.000 0.405 57 T N 1.340 115.901 114.554 0.012 0.000 2.791 57 T HA 0.571 4.919 4.350 -0.003 0.000 0.288 57 T C -0.901 173.805 174.700 0.009 0.000 0.999 57 T CA -0.272 61.834 62.100 0.011 0.000 0.952 57 T CB 0.921 69.795 68.868 0.009 0.000 0.938 57 T HN 0.619 nan 8.240 nan 0.000 0.444 58 V N 3.514 123.434 119.914 0.009 0.000 2.482 58 V HA 0.300 4.418 4.120 -0.003 0.000 0.295 58 V C -0.400 175.698 176.094 0.007 0.000 1.026 58 V CA -1.086 61.218 62.300 0.007 0.000 0.856 58 V CB 1.553 33.382 31.823 0.009 0.000 1.001 58 V HN 0.966 nan 8.190 nan 0.000 0.424 59 D N 4.624 125.026 120.400 0.003 0.000 2.704 59 D HA -0.275 4.363 4.640 -0.003 0.000 0.232 59 D C 1.198 177.501 176.300 0.006 0.000 1.183 59 D CA 1.260 55.262 54.000 0.003 0.000 0.647 59 D CB -0.726 40.076 40.800 0.003 0.000 1.013 59 D HN 1.525 nan 8.370 nan 0.000 0.415 60 A N -2.043 120.780 122.820 0.006 0.000 3.153 60 A HA -0.265 4.053 4.320 -0.003 0.000 0.265 60 A C 0.393 177.982 177.584 0.009 0.000 1.212 60 A CA 1.305 53.346 52.037 0.007 0.000 1.018 60 A CB -1.478 17.526 19.000 0.006 0.000 1.130 60 A HN 0.557 nan 8.150 nan 0.000 0.873 61 L N 0.399 121.629 121.223 0.011 0.000 2.296 61 L HA 0.658 4.996 4.340 -0.003 0.000 0.286 61 L C 0.210 177.089 176.870 0.014 0.000 1.023 61 L CA -0.275 54.573 54.840 0.013 0.000 0.812 61 L CB 1.384 43.453 42.059 0.016 0.000 1.223 61 L HN 0.324 nan 8.230 nan 0.000 0.421 62 E N 4.937 125.145 120.200 0.014 0.000 2.223 62 E HA 0.380 4.728 4.350 -0.003 0.000 0.282 62 E C -1.325 175.286 176.600 0.017 0.000 1.046 62 E CA -0.372 56.037 56.400 0.014 0.000 0.857 62 E CB 0.619 30.326 29.700 0.012 0.000 1.055 62 E HN 0.628 nan 8.360 nan 0.000 0.409 63 L N 3.095 124.329 121.223 0.019 0.000 2.334 63 L HA 0.543 4.881 4.340 -0.003 0.000 0.272 63 L C -0.094 176.789 176.870 0.022 0.000 1.020 63 L CA -0.826 54.028 54.840 0.023 0.000 0.812 63 L CB 1.774 43.849 42.059 0.027 0.000 1.264 63 L HN 0.559 nan 8.230 nan 0.000 0.439 64 S N -0.023 115.690 115.700 0.023 0.000 2.564 64 S HA 0.970 5.439 4.470 -0.003 0.000 0.274 64 S C -0.582 174.032 174.600 0.024 0.000 1.124 64 S CA -0.371 57.843 58.200 0.022 0.000 0.869 64 S CB 2.389 65.600 63.200 0.018 0.000 1.105 64 S HN 0.999 nan 8.310 nan 0.000 0.472 65 G N 0.370 109.187 108.800 0.027 0.000 2.554 65 G HA2 0.753 4.711 3.960 -0.003 0.000 0.306 65 G HA3 0.753 4.711 3.960 -0.003 0.000 0.306 65 G C -1.052 173.869 174.900 0.035 0.000 1.320 65 G CA -0.096 45.021 45.100 0.029 0.000 0.800 65 G HN 1.480 nan 8.290 nan 0.000 0.481 66 T N -2.599 111.977 114.554 0.037 0.000 2.906 66 T HA 0.788 5.136 4.350 -0.003 0.000 0.295 66 T C -0.620 174.116 174.700 0.060 0.000 1.061 66 T CA -0.531 61.599 62.100 0.050 0.000 1.000 66 T CB 1.847 70.734 68.868 0.031 0.000 1.103 66 T HN 1.382 nan 8.240 nan 0.000 0.486 67 S N -0.036 115.721 115.700 0.095 0.000 2.564 67 S HA 0.465 4.933 4.470 -0.003 0.000 0.274 67 S C -0.195 174.493 174.600 0.146 0.000 1.124 67 S CA -0.544 57.715 58.200 0.097 0.000 0.869 67 S CB 1.534 64.784 63.200 0.082 0.000 1.105 67 S HN 0.896 nan 8.310 nan 0.000 0.472 68 D N 2.087 122.552 120.400 0.108 0.000 2.349 68 D HA 0.146 4.784 4.640 -0.003 0.000 0.224 68 D C 0.188 176.570 176.300 0.136 0.000 1.029 68 D CA 0.520 54.597 54.000 0.129 0.000 0.879 68 D CB 0.030 40.874 40.800 0.074 0.000 0.906 68 D HN 0.304 nan 8.370 nan 0.000 0.528 69 K N 0.028 120.475 120.400 0.079 0.000 2.166 69 K HA 0.279 4.597 4.320 -0.003 0.000 0.245 69 K C 0.416 176.867 176.600 -0.249 0.000 0.967 69 K CA -0.712 55.550 56.287 -0.041 0.000 0.863 69 K CB 1.091 33.565 32.500 -0.043 0.000 1.107 69 K HN -0.066 nan 8.250 nan 0.000 0.436 70 N N 0.680 119.087 118.700 -0.489 0.000 2.203 70 N HA -0.085 4.653 4.740 -0.003 0.000 0.207 70 N C 0.116 175.377 175.510 -0.414 0.000 1.130 70 N CA 0.030 52.532 53.050 -0.914 0.000 0.861 70 N CB 0.020 37.811 38.487 -1.161 0.000 1.005 70 N HN 0.548 nan 8.380 nan 0.000 0.507 71 N N -0.239 118.324 118.700 -0.228 0.000 2.236 71 N HA 0.156 4.894 4.740 -0.003 0.000 0.196 71 N C 1.072 176.534 175.510 -0.080 0.000 1.114 71 N CA 0.750 53.722 53.050 -0.129 0.000 0.859 71 N CB 0.106 38.538 38.487 -0.092 0.000 0.982 71 N HN 0.270 nan 8.380 nan 0.000 0.493 72 G N 0.126 108.882 108.800 -0.072 0.000 2.218 72 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.216 72 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.216 72 G C 0.015 174.905 174.900 -0.016 0.000 0.994 72 G CA 0.200 45.282 45.100 -0.031 0.000 0.637 72 G HN 0.776 nan 8.290 nan 0.000 0.505 73 S N 0.166 115.853 115.700 -0.022 0.000 2.585 73 S HA 0.809 5.277 4.470 -0.003 0.000 0.273 73 S C 0.720 175.324 174.600 0.006 0.000 1.339 73 S CA 0.920 59.116 58.200 -0.007 0.000 1.028 73 S CB 2.100 65.293 63.200 -0.011 0.000 0.906 73 S HN 2.365 nan 8.310 nan 0.000 0.528 74 G N 0.024 108.832 108.800 0.015 0.000 2.340 74 G HA2 0.304 4.262 3.960 -0.003 0.000 0.282 74 G HA3 0.304 4.262 3.960 -0.003 0.000 0.282 74 G C -1.598 173.319 174.900 0.027 0.000 1.312 74 G CA -0.367 44.747 45.100 0.024 0.000 0.942 74 G HN 1.291 nan 8.290 nan 0.000 0.495 75 V N 0.322 120.255 119.914 0.031 0.000 2.495 75 V HA 0.782 4.900 4.120 -0.003 0.000 0.298 75 V C -0.357 175.757 176.094 0.034 0.000 1.031 75 V CA -0.558 61.762 62.300 0.034 0.000 0.871 75 V CB 1.242 33.085 31.823 0.033 0.000 0.988 75 V HN 0.712 nan 8.190 nan 0.000 0.432 76 L N 4.342 125.587 121.223 0.036 0.000 2.370 76 L HA 0.703 5.041 4.340 -0.003 0.000 0.266 76 L C -0.179 176.715 176.870 0.041 0.000 1.002 76 L CA -0.233 54.628 54.840 0.035 0.000 0.818 76 L CB 2.072 44.150 42.059 0.032 0.000 1.325 76 L HN 0.626 nan 8.230 nan 0.000 0.418 77 E N -0.008 120.214 120.200 0.037 0.000 2.393 77 E HA 0.849 5.198 4.350 -0.003 0.000 0.273 77 E C -0.824 175.797 176.600 0.036 0.000 0.918 77 E CA -0.992 55.434 56.400 0.043 0.000 0.773 77 E CB 2.721 32.442 29.700 0.036 0.000 1.275 77 E HN 0.737 nan 8.360 nan 0.000 0.451 78 G N -0.209 108.617 108.800 0.042 0.000 2.649 78 G HA2 0.543 4.502 3.960 -0.003 0.000 0.290 78 G HA3 0.543 4.502 3.960 -0.003 0.000 0.290 78 G C -1.637 173.288 174.900 0.041 0.000 1.426 78 G CA -0.493 44.628 45.100 0.035 0.000 0.794 78 G HN 0.277 nan 8.290 nan 0.000 0.483 79 V N 0.807 120.740 119.914 0.033 0.000 2.577 79 V HA 0.426 4.544 4.120 -0.003 0.000 0.303 79 V C -0.017 176.095 176.094 0.029 0.000 1.042 79 V CA -1.063 61.257 62.300 0.034 0.000 0.872 79 V CB 1.590 33.429 31.823 0.026 0.000 0.998 79 V HN 0.752 nan 8.190 nan 0.000 0.423 80 K N 2.215 122.634 120.400 0.031 0.000 2.120 80 K HA 0.529 4.847 4.320 -0.003 0.000 0.245 80 K C 1.454 178.066 176.600 0.021 0.000 1.024 80 K CA 0.148 56.450 56.287 0.025 0.000 0.906 80 K CB 0.894 33.409 32.500 0.025 0.000 1.051 80 K HN 0.746 nan 8.250 nan 0.000 0.491 81 A N 1.707 124.537 122.820 0.018 0.000 1.940 81 A HA -0.204 4.115 4.320 -0.003 0.000 0.219 81 A C 1.453 179.046 177.584 0.016 0.000 1.176 81 A CA 2.237 54.283 52.037 0.015 0.000 0.631 81 A CB -0.659 18.349 19.000 0.013 0.000 0.814 81 A HN 0.903 nan 8.150 nan 0.000 0.446 82 D N -1.801 118.610 120.400 0.018 0.000 2.352 82 D HA 0.305 4.943 4.640 -0.003 0.000 0.232 82 D C 0.822 177.135 176.300 0.022 0.000 1.055 82 D CA 1.019 55.031 54.000 0.019 0.000 0.891 82 D CB -0.298 40.513 40.800 0.019 0.000 0.897 82 D HN 1.138 nan 8.370 nan 0.000 0.529 83 A N -1.219 121.615 122.820 0.024 0.000 3.410 83 A HA -0.189 4.129 4.320 -0.003 0.000 0.253 83 A C 0.965 178.572 177.584 0.038 0.000 1.178 83 A CA 0.690 52.744 52.037 0.027 0.000 1.334 83 A CB -2.341 16.673 19.000 0.023 0.000 1.097 83 A HN 0.318 nan 8.150 nan 0.000 0.921 84 S N 1.531 117.257 115.700 0.043 0.000 2.572 84 S HA 0.422 4.891 4.470 -0.003 0.000 0.279 84 S C 0.267 174.913 174.600 0.078 0.000 1.341 84 S CA -0.129 58.109 58.200 0.063 0.000 1.043 84 S CB 0.613 63.844 63.200 0.052 0.000 0.887 84 S HN 0.415 nan 8.310 nan 0.000 0.516 85 K N 2.081 122.556 120.400 0.125 0.000 2.183 85 K HA 0.465 4.783 4.320 -0.003 0.000 0.274 85 K C -0.876 175.843 176.600 0.199 0.000 1.009 85 K CA -0.487 55.887 56.287 0.146 0.000 0.888 85 K CB 1.405 33.995 32.500 0.149 0.000 1.078 85 K HN 0.319 nan 8.250 nan 0.000 0.459 86 V N 2.927 122.924 119.914 0.138 0.000 2.459 86 V HA 0.398 4.516 4.120 -0.003 0.000 0.295 86 V C -0.073 176.102 176.094 0.135 0.000 1.029 86 V CA -0.812 61.557 62.300 0.115 0.000 0.874 86 V CB 1.692 33.551 31.823 0.060 0.000 0.985 86 V HN 0.626 nan 8.190 nan 0.000 0.438 87 K N 4.045 124.537 120.400 0.154 0.000 2.507 87 K HA 0.648 4.967 4.320 -0.003 0.000 0.251 87 K C -1.944 174.712 176.600 0.093 0.000 0.943 87 K CA -0.741 55.634 56.287 0.146 0.000 0.794 87 K CB 1.995 34.647 32.500 0.253 0.000 1.188 87 K HN 0.542 nan 8.250 nan 0.000 0.428 88 L N 3.316 124.578 121.223 0.066 0.000 2.305 88 L HA 0.501 4.840 4.340 -0.003 0.000 0.284 88 L C -1.243 175.654 176.870 0.044 0.000 1.013 88 L CA 0.233 55.100 54.840 0.045 0.000 0.819 88 L CB 1.932 44.011 42.059 0.033 0.000 1.227 88 L HN 0.571 nan 8.230 nan 0.000 0.417 89 T N 6.692 121.270 114.554 0.040 0.000 2.770 89 T HA 0.586 4.934 4.350 -0.003 0.000 0.283 89 T C -0.127 174.587 174.700 0.024 0.000 0.988 89 T CA -0.065 62.056 62.100 0.035 0.000 0.957 89 T CB 0.605 69.498 68.868 0.041 0.000 0.930 89 T HN 0.430 nan 8.240 nan 0.000 0.443 90 I N 3.354 123.936 120.570 0.020 0.000 2.339 90 I HA 0.289 4.457 4.170 -0.003 0.000 0.290 90 I C 0.999 177.122 176.117 0.010 0.000 0.994 90 I CA -0.744 60.564 61.300 0.013 0.000 1.191 90 I CB 1.503 39.509 38.000 0.010 0.000 1.343 90 I HN 0.653 nan 8.210 nan 0.000 0.458 91 S N 3.038 118.743 115.700 0.008 0.000 2.584 91 S HA 0.058 4.526 4.470 -0.003 0.000 0.270 91 S C 0.725 175.326 174.600 0.002 0.000 1.346 91 S CA -0.475 57.729 58.200 0.007 0.000 1.018 91 S CB 1.034 64.238 63.200 0.006 0.000 0.899 91 S HN 0.576 nan 8.310 nan 0.000 0.542 92 D N 1.331 121.732 120.400 0.001 0.000 2.133 92 D HA -0.125 4.514 4.640 -0.003 0.000 0.195 92 D C 1.313 177.608 176.300 -0.009 0.000 0.997 92 D CA 1.922 55.920 54.000 -0.004 0.000 0.840 92 D CB -0.371 40.428 40.800 -0.002 0.000 0.947 92 D HN 0.899 nan 8.370 nan 0.000 0.452 93 D N -0.158 120.238 120.400 -0.007 0.000 2.328 93 D HA -0.043 4.596 4.640 -0.003 0.000 0.221 93 D C 1.068 177.363 176.300 -0.009 0.000 1.072 93 D CA -0.064 53.931 54.000 -0.009 0.000 0.850 93 D CB -0.369 40.427 40.800 -0.006 0.000 0.922 93 D HN 0.264 nan 8.370 nan 0.000 0.516 94 L N -1.298 119.920 121.223 -0.007 0.000 4.496 94 L HA -0.197 4.141 4.340 -0.003 0.000 0.419 94 L C 1.605 178.473 176.870 -0.003 0.000 1.139 94 L CA 0.466 55.303 54.840 -0.006 0.000 0.975 94 L CB -1.892 40.160 42.059 -0.011 0.000 2.099 94 L HN 0.338 nan 8.230 nan 0.000 0.818 95 G N -0.658 108.142 108.800 -0.002 0.000 2.623 95 G HA2 0.030 3.988 3.960 -0.003 0.000 0.214 95 G HA3 0.030 3.988 3.960 -0.003 0.000 0.214 95 G C 0.498 175.399 174.900 0.003 0.000 1.138 95 G CA 0.917 46.017 45.100 0.000 0.000 0.794 95 G HN 0.422 nan 8.290 nan 0.000 0.535 96 Q N -0.114 119.689 119.800 0.004 0.000 2.377 96 Q HA 0.484 4.822 4.340 -0.003 0.000 0.279 96 Q C -1.466 174.539 176.000 0.008 0.000 1.049 96 Q CA -0.669 55.138 55.803 0.007 0.000 0.825 96 Q CB 2.106 30.849 28.738 0.009 0.000 1.401 96 Q HN 0.146 nan 8.270 nan 0.000 0.404 97 T N -0.555 114.005 114.554 0.010 0.000 2.876 97 T HA 0.705 5.053 4.350 -0.003 0.000 0.289 97 T C -0.682 174.026 174.700 0.013 0.000 1.014 97 T CA -0.556 61.551 62.100 0.011 0.000 0.986 97 T CB 1.861 70.735 68.868 0.009 0.000 1.021 97 T HN 0.395 nan 8.240 nan 0.000 0.458 98 T N 3.285 117.848 114.554 0.016 0.000 2.840 98 T HA 0.559 4.907 4.350 -0.003 0.000 0.287 98 T C -1.208 173.500 174.700 0.013 0.000 0.991 98 T CA -0.595 61.514 62.100 0.014 0.000 0.964 98 T CB 1.137 70.016 68.868 0.020 0.000 0.954 98 T HN 0.642 nan 8.240 nan 0.000 0.438 99 L N 3.883 125.106 121.223 -0.001 0.000 2.318 99 L HA 0.528 4.866 4.340 -0.003 0.000 0.277 99 L C -0.466 176.376 176.870 -0.047 0.000 1.008 99 L CA -0.242 54.593 54.840 -0.007 0.000 0.846 99 L CB 0.872 42.929 42.059 -0.004 0.000 1.220 99 L HN 0.578 nan 8.230 nan 0.000 0.423 100 E N 3.541 123.702 120.200 -0.065 0.000 2.179 100 E HA 0.588 4.936 4.350 -0.003 0.000 0.275 100 E C -1.220 175.223 176.600 -0.262 0.000 0.945 100 E CA -0.801 55.461 56.400 -0.230 0.000 0.792 100 E CB 2.461 31.982 29.700 -0.299 0.000 1.125 100 E HN 0.343 nan 8.360 nan 0.000 0.397 101 V N 4.163 123.859 119.914 -0.364 0.000 2.448 101 V HA 0.428 4.546 4.120 -0.003 0.000 0.295 101 V C -0.792 175.061 176.094 -0.401 0.000 1.025 101 V CA -0.665 61.493 62.300 -0.237 0.000 0.859 101 V CB 0.392 32.153 31.823 -0.105 0.000 0.988 101 V HN 0.526 nan 8.190 nan 0.000 0.431 102 F N 2.056 122.011 119.950 0.008 0.000 2.575 102 F HA 0.584 5.109 4.527 -0.002 0.000 0.330 102 F C 0.737 176.541 175.800 0.007 0.000 1.056 102 F CA -1.026 56.978 58.000 0.007 0.000 0.964 102 F CB 1.366 40.369 39.000 0.006 0.000 1.258 102 F HN 0.285 nan 8.300 nan 0.000 0.484 103 K N -0.043 120.485 120.400 0.212 0.000 2.156 103 K HA 0.111 4.429 4.320 -0.003 0.000 0.242 103 K C 1.161 177.827 176.600 0.110 0.000 1.033 103 K CA 0.465 56.825 56.287 0.121 0.000 0.878 103 K CB 0.456 33.008 32.500 0.087 0.000 1.057 103 K HN 0.774 nan 8.250 nan 0.000 0.505 104 S N 0.337 116.076 115.700 0.066 0.000 2.442 104 S HA -0.162 4.306 4.470 -0.003 0.000 0.236 104 S C 1.331 175.947 174.600 0.027 0.000 1.007 104 S CA 1.590 59.817 58.200 0.045 0.000 0.965 104 S CB -0.455 62.763 63.200 0.030 0.000 0.773 104 S HN 0.755 nan 8.310 nan 0.000 0.504 105 D N 1.476 121.893 120.400 0.028 0.000 2.351 105 D HA 0.060 4.699 4.640 -0.003 0.000 0.216 105 D C 1.597 177.880 176.300 -0.029 0.000 0.968 105 D CA 0.951 54.954 54.000 0.005 0.000 0.899 105 D CB -1.257 39.551 40.800 0.013 0.000 0.907 105 D HN 0.658 nan 8.370 nan 0.000 0.514 106 G N -0.483 108.301 108.800 -0.026 0.000 2.189 106 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.267 106 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.267 106 G C 1.048 175.693 174.900 -0.426 0.000 0.975 106 G CA 1.242 46.237 45.100 -0.175 0.000 0.644 106 G HN 0.908 nan 8.290 nan 0.000 0.537 107 S N -2.212 113.392 115.700 -0.161 0.000 2.631 107 S HA 0.310 4.778 4.470 -0.003 0.000 0.246 107 S C 0.615 175.327 174.600 0.188 0.000 1.068 107 S CA 1.067 59.201 58.200 -0.111 0.000 0.995 107 S CB 0.518 63.674 63.200 -0.074 0.000 0.944 107 S HN 0.551 nan 8.310 nan 0.000 0.529 108 T N 4.296 118.975 114.554 0.208 0.000 2.727 108 T HA 0.454 4.803 4.350 -0.003 0.000 0.295 108 T C -0.501 174.353 174.700 0.257 0.000 0.915 108 T CA -0.251 61.964 62.100 0.192 0.000 1.066 108 T CB 0.664 69.595 68.868 0.106 0.000 0.891 108 T HN 0.292 nan 8.240 nan 0.000 0.516 109 L N 5.791 127.122 121.223 0.181 0.000 2.360 109 L HA 0.209 4.548 4.340 -0.003 0.000 0.276 109 L C 1.002 177.825 176.870 -0.078 0.000 1.121 109 L CA 0.464 55.271 54.840 -0.056 0.000 0.845 109 L CB 0.612 42.617 42.059 -0.089 0.000 1.143 109 L HN 0.494 nan 8.230 nan 0.000 0.452 110 V N 2.686 122.516 119.914 -0.139 0.000 2.492 110 V HA 0.187 4.306 4.120 -0.003 0.000 0.241 110 V C 0.733 176.765 176.094 -0.103 0.000 1.041 110 V CA 1.189 63.438 62.300 -0.085 0.000 1.057 110 V CB -0.075 31.713 31.823 -0.059 0.000 0.711 110 V HN 0.933 nan 8.190 nan 0.000 0.468 111 S N -0.515 115.087 115.700 -0.163 0.000 2.565 111 S HA 0.659 5.128 4.470 -0.003 0.000 0.269 111 S C -1.105 173.395 174.600 -0.167 0.000 1.153 111 S CA -0.842 57.283 58.200 -0.126 0.000 0.835 111 S CB 2.716 65.868 63.200 -0.081 0.000 1.122 111 S HN 0.289 nan 8.310 nan 0.000 0.462 112 K N 0.774 121.108 120.400 -0.111 0.000 2.535 112 K HA 0.501 4.820 4.320 -0.003 0.000 0.250 112 K C -1.781 174.790 176.600 -0.048 0.000 0.948 112 K CA -0.473 55.756 56.287 -0.097 0.000 0.796 112 K CB 1.694 34.139 32.500 -0.092 0.000 1.216 112 K HN 0.756 nan 8.250 nan 0.000 0.432 113 K N 3.983 124.364 120.400 -0.031 0.000 2.413 113 K HA 0.400 4.718 4.320 -0.003 0.000 0.257 113 K C -1.582 175.021 176.600 0.005 0.000 0.946 113 K CA -0.737 55.550 56.287 -0.001 0.000 0.823 113 K CB 1.742 34.248 32.500 0.011 0.000 1.109 113 K HN 0.337 nan 8.250 nan 0.000 0.427 114 V N 3.574 123.496 119.914 0.014 0.000 2.409 114 V HA 0.415 4.533 4.120 -0.003 0.000 0.291 114 V C -0.675 175.434 176.094 0.026 0.000 1.020 114 V CA -0.568 61.741 62.300 0.015 0.000 0.848 114 V CB 1.828 33.657 31.823 0.010 0.000 0.990 114 V HN 0.864 nan 8.190 nan 0.000 0.430 115 T N 3.550 118.118 114.554 0.023 0.000 2.881 115 T HA 0.676 5.024 4.350 -0.003 0.000 0.290 115 T C -0.227 174.483 174.700 0.017 0.000 1.000 115 T CA -0.568 61.547 62.100 0.025 0.000 0.978 115 T CB 1.795 70.674 68.868 0.018 0.000 0.997 115 T HN 0.841 nan 8.240 nan 0.000 0.443 116 S N 2.377 118.087 115.700 0.018 0.000 2.740 116 S HA 0.597 5.065 4.470 -0.003 0.000 0.300 116 S C -0.684 173.921 174.600 0.009 0.000 1.147 116 S CA -1.181 57.026 58.200 0.012 0.000 0.871 116 S CB 0.711 63.918 63.200 0.012 0.000 1.173 116 S HN 0.450 nan 8.310 nan 0.000 0.510 117 N N 1.026 119.729 118.700 0.005 0.000 2.434 117 N HA 0.397 5.135 4.740 -0.003 0.000 0.268 117 N C 1.178 176.692 175.510 0.007 0.000 1.256 117 N CA 1.557 54.609 53.050 0.003 0.000 0.914 117 N CB 0.369 38.856 38.487 0.001 0.000 1.088 117 N HN 1.197 nan 8.380 nan 0.000 0.478 118 G N 0.786 109.591 108.800 0.007 0.000 2.194 118 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.236 118 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.236 118 G C -0.073 174.844 174.900 0.027 0.000 0.987 118 G CA 0.360 45.468 45.100 0.013 0.000 0.635 118 G HN 0.991 nan 8.290 nan 0.000 0.520 119 S N -1.583 114.137 115.700 0.034 0.000 2.565 119 S HA 0.838 5.306 4.470 -0.003 0.000 0.269 119 S C -0.893 173.750 174.600 0.072 0.000 1.153 119 S CA 0.400 58.636 58.200 0.061 0.000 0.835 119 S CB 2.156 65.385 63.200 0.049 0.000 1.122 119 S HN 1.666 nan 8.310 nan 0.000 0.462 120 S N -0.070 115.705 115.700 0.125 0.000 2.537 120 S HA 0.785 5.253 4.470 -0.003 0.000 0.270 120 S C -1.602 173.079 174.600 0.135 0.000 1.142 120 S CA -0.399 57.880 58.200 0.133 0.000 0.870 120 S CB 1.865 65.161 63.200 0.159 0.000 1.112 120 S HN 0.920 nan 8.310 nan 0.000 0.466 121 T N 3.321 117.918 114.554 0.072 0.000 2.879 121 T HA 0.456 4.804 4.350 -0.003 0.000 0.290 121 T C -1.393 173.316 174.700 0.015 0.000 0.993 121 T CA -0.655 61.454 62.100 0.015 0.000 0.975 121 T CB 1.383 70.246 68.868 -0.009 0.000 0.981 121 T HN 0.614 nan 8.240 nan 0.000 0.439 122 E N 2.340 122.535 120.200 -0.008 0.000 2.133 122 E HA 0.321 4.669 4.350 -0.003 0.000 0.274 122 E C -0.604 175.975 176.600 -0.035 0.000 0.930 122 E CA -0.612 55.785 56.400 -0.006 0.000 0.770 122 E CB 1.730 31.444 29.700 0.023 0.000 1.104 122 E HN 0.532 nan 8.360 nan 0.000 0.403 123 E N 3.102 123.280 120.200 -0.036 0.000 2.151 123 E HA 0.295 4.644 4.350 -0.003 0.000 0.275 123 E C -0.409 176.165 176.600 -0.045 0.000 0.936 123 E CA -0.587 55.788 56.400 -0.043 0.000 0.777 123 E CB 1.678 31.353 29.700 -0.041 0.000 1.108 123 E HN 0.200 nan 8.360 nan 0.000 0.401 124 R N 1.132 121.607 120.500 -0.041 0.000 2.549 124 R HA 0.369 4.708 4.340 -0.003 0.000 0.267 124 R C 0.938 177.217 176.300 -0.036 0.000 1.045 124 R CA -0.261 55.817 56.100 -0.036 0.000 1.115 124 R CB 0.807 31.090 30.300 -0.029 0.000 1.121 124 R HN 0.607 nan 8.270 nan 0.000 0.543 125 A N 1.381 124.182 122.820 -0.031 0.000 1.978 125 A HA -0.204 4.115 4.320 -0.003 0.000 0.220 125 A C 1.311 178.884 177.584 -0.019 0.000 1.170 125 A CA 2.031 54.053 52.037 -0.025 0.000 0.636 125 A CB -0.488 18.502 19.000 -0.018 0.000 0.810 125 A HN 0.851 nan 8.150 nan 0.000 0.448 126 D N -2.282 118.106 120.400 -0.020 0.000 2.336 126 D HA 0.276 4.915 4.640 -0.003 0.000 0.229 126 D C 1.157 177.440 176.300 -0.029 0.000 1.061 126 D CA 0.988 54.976 54.000 -0.021 0.000 0.875 126 D CB -0.497 40.292 40.800 -0.019 0.000 0.904 126 D HN 0.776 nan 8.370 nan 0.000 0.525 127 G N 0.149 108.930 108.800 -0.032 0.000 2.217 127 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.246 127 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.246 127 G C 0.574 175.445 174.900 -0.048 0.000 0.990 127 G CA 0.454 45.532 45.100 -0.036 0.000 0.627 127 G HN 0.799 nan 8.290 nan 0.000 0.522 128 T N -0.859 113.664 114.554 -0.053 0.000 2.860 128 T HA 0.674 5.022 4.350 -0.003 0.000 0.299 128 T C 0.231 174.894 174.700 -0.062 0.000 1.045 128 T CA 0.037 62.097 62.100 -0.067 0.000 1.071 128 T CB 1.555 70.381 68.868 -0.070 0.000 0.985 128 T HN 0.614 nan 8.240 nan 0.000 0.537 129 R N 0.879 121.334 120.500 -0.075 0.000 2.725 129 R HA 0.536 4.875 4.340 -0.003 0.000 0.277 129 R C -1.084 175.148 176.300 -0.113 0.000 0.987 129 R CA -0.922 55.129 56.100 -0.081 0.000 0.901 129 R CB 2.023 32.277 30.300 -0.077 0.000 1.207 129 R HN 0.551 nan 8.270 nan 0.000 0.463 130 L N 2.347 123.484 121.223 -0.143 0.000 2.296 130 L HA 0.373 4.712 4.340 -0.003 0.000 0.286 130 L C -0.304 176.356 176.870 -0.350 0.000 1.023 130 L CA -0.326 54.351 54.840 -0.272 0.000 0.812 130 L CB 1.503 43.381 42.059 -0.301 0.000 1.223 130 L HN 0.502 nan 8.230 nan 0.000 0.421 131 E N 3.640 123.607 120.200 -0.388 0.000 2.158 131 E HA 0.375 4.724 4.350 -0.003 0.000 0.271 131 E C -1.681 174.689 176.600 -0.382 0.000 0.911 131 E CA -0.650 55.576 56.400 -0.291 0.000 0.767 131 E CB 1.804 31.420 29.700 -0.140 0.000 1.120 131 E HN 0.297 nan 8.360 nan 0.000 0.405 132 Y N 1.128 121.424 120.300 -0.007 0.000 2.352 132 Y HA 0.363 4.913 4.550 -0.001 0.000 0.339 132 Y C 0.525 176.421 175.900 -0.005 0.000 0.992 132 Y CA -0.674 57.422 58.100 -0.006 0.000 1.100 132 Y CB 1.984 40.439 38.460 -0.008 0.000 1.192 132 Y HN 0.423 nan 8.280 nan 0.000 0.458 133 T N -1.980 112.660 114.554 0.144 0.000 2.883 133 T HA 0.592 4.940 4.350 -0.003 0.000 0.296 133 T C 0.568 175.306 174.700 0.064 0.000 1.117 133 T CA -0.664 61.484 62.100 0.080 0.000 1.006 133 T CB 1.592 70.487 68.868 0.044 0.000 1.191 133 T HN 1.202 nan 8.240 nan 0.000 0.508 134 G N 1.094 109.919 108.800 0.041 0.000 2.305 134 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.287 134 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.287 134 G C 0.091 175.005 174.900 0.024 0.000 1.036 134 G CA 0.148 45.264 45.100 0.027 0.000 0.887 134 G HN 1.015 nan 8.290 nan 0.000 0.505 135 I N 0.291 120.875 120.570 0.024 0.000 2.598 135 I HA 0.144 4.312 4.170 -0.003 0.000 0.284 135 I C 0.862 176.976 176.117 -0.005 0.000 1.140 135 I CA 0.124 61.427 61.300 0.004 0.000 1.420 135 I CB 0.476 38.471 38.000 -0.008 0.000 1.387 135 I HN -0.031 nan 8.210 nan 0.000 0.553 136 K N 3.752 124.145 120.400 -0.011 0.000 2.210 136 K HA 0.273 4.591 4.320 -0.003 0.000 0.236 136 K C 1.152 177.743 176.600 -0.016 0.000 1.016 136 K CA -0.419 55.862 56.287 -0.010 0.000 0.913 136 K CB 1.122 33.617 32.500 -0.009 0.000 1.141 136 K HN 0.633 nan 8.250 nan 0.000 0.462 137 S N -0.045 115.647 115.700 -0.013 0.000 2.419 137 S HA -0.167 4.301 4.470 -0.003 0.000 0.233 137 S C 1.004 175.593 174.600 -0.019 0.000 1.016 137 S CA 1.657 59.848 58.200 -0.015 0.000 0.974 137 S CB -0.302 62.891 63.200 -0.011 0.000 0.786 137 S HN 0.649 nan 8.310 nan 0.000 0.492 138 D N 0.353 120.741 120.400 -0.019 0.000 2.349 138 D HA 0.221 4.859 4.640 -0.003 0.000 0.224 138 D C 1.425 177.705 176.300 -0.032 0.000 1.029 138 D CA 0.666 54.653 54.000 -0.022 0.000 0.879 138 D CB -0.619 40.170 40.800 -0.019 0.000 0.906 138 D HN 0.639 nan 8.370 nan 0.000 0.528 139 G N 0.057 108.834 108.800 -0.038 0.000 2.175 139 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.244 139 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.244 139 G C 0.369 175.229 174.900 -0.067 0.000 0.982 139 G CA 0.398 45.463 45.100 -0.058 0.000 0.641 139 G HN 0.796 nan 8.290 nan 0.000 0.527 140 S N -0.408 115.266 115.700 -0.043 0.000 2.672 140 S HA 0.926 5.394 4.470 -0.003 0.000 0.276 140 S C 0.466 175.056 174.600 -0.018 0.000 1.207 140 S CA 0.519 58.700 58.200 -0.033 0.000 1.002 140 S CB 2.585 65.774 63.200 -0.018 0.000 0.998 140 S HN 2.035 nan 8.310 nan 0.000 0.542 141 G N 0.179 108.982 108.800 0.005 0.000 2.428 141 G HA2 0.432 4.390 3.960 -0.003 0.000 0.304 141 G HA3 0.432 4.390 3.960 -0.003 0.000 0.304 141 G C -1.830 173.112 174.900 0.070 0.000 1.303 141 G CA -1.020 44.102 45.100 0.037 0.000 0.825 141 G HN 0.851 nan 8.290 nan 0.000 0.484 142 K N -0.292 120.159 120.400 0.086 0.000 2.143 142 K HA 0.742 5.060 4.320 -0.003 0.000 0.272 142 K C -0.176 176.506 176.600 0.136 0.000 1.001 142 K CA -0.124 56.214 56.287 0.085 0.000 0.915 142 K CB 1.398 33.928 32.500 0.050 0.000 1.047 142 K HN 0.926 nan 8.250 nan 0.000 0.458 143 A N 3.908 126.785 122.820 0.096 0.000 2.386 143 A HA 0.567 4.885 4.320 -0.003 0.000 0.311 143 A C -1.384 176.167 177.584 -0.055 0.000 1.068 143 A CA -0.857 51.194 52.037 0.023 0.000 0.743 143 A CB 1.132 20.201 19.000 0.114 0.000 1.258 143 A HN 0.742 nan 8.150 nan 0.000 0.429 144 K N 1.295 121.607 120.400 -0.147 0.000 2.482 144 K HA 0.393 4.712 4.320 -0.003 0.000 0.251 144 K C -1.292 175.223 176.600 -0.142 0.000 0.936 144 K CA -0.386 55.840 56.287 -0.102 0.000 0.791 144 K CB 2.766 35.219 32.500 -0.078 0.000 1.213 144 K HN 0.790 nan 8.250 nan 0.000 0.428 145 E N 2.979 123.127 120.200 -0.085 0.000 2.113 145 E HA 0.217 4.565 4.350 -0.003 0.000 0.273 145 E C -1.101 175.453 176.600 -0.076 0.000 0.924 145 E CA -0.721 55.626 56.400 -0.088 0.000 0.764 145 E CB 1.335 31.005 29.700 -0.049 0.000 1.104 145 E HN 0.216 nan 8.360 nan 0.000 0.406 146 V N 6.849 126.705 119.914 -0.096 0.000 2.368 146 V HA 0.271 4.389 4.120 -0.003 0.000 0.266 146 V C 0.229 176.238 176.094 -0.142 0.000 1.045 146 V CA -0.199 62.039 62.300 -0.103 0.000 0.899 146 V CB 0.299 32.071 31.823 -0.084 0.000 1.006 146 V HN 0.638 nan 8.190 nan 0.000 0.470 147 L N 3.301 124.385 121.223 -0.232 0.000 2.299 147 L HA 0.593 4.931 4.340 -0.003 0.000 0.268 147 L C 0.411 177.076 176.870 -0.341 0.000 1.012 147 L CA -1.056 53.589 54.840 -0.326 0.000 0.816 147 L CB 1.314 43.045 42.059 -0.547 0.000 1.355 147 L HN 0.400 nan 8.230 nan 0.000 0.457 148 K N 0.298 120.506 120.400 -0.318 0.000 2.363 148 K HA 0.279 4.597 4.320 -0.003 0.000 0.289 148 K C 0.627 177.078 176.600 -0.249 0.000 1.063 148 K CA 0.987 57.147 56.287 -0.213 0.000 0.967 148 K CB 0.023 32.448 32.500 -0.126 0.000 0.987 148 K HN 0.779 nan 8.250 nan 0.000 0.473 149 G N 3.468 112.190 108.800 -0.129 0.000 2.279 149 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.223 149 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.223 149 G C -0.691 174.282 174.900 0.122 0.000 1.015 149 G CA 0.449 45.564 45.100 0.025 0.000 0.621 149 G HN 0.756 nan 8.290 nan 0.000 0.506 150 Y N -2.027 118.266 120.300 -0.012 0.000 2.656 150 Y HA 0.737 5.284 4.550 -0.004 0.000 0.334 150 Y C -0.748 175.145 175.900 -0.011 0.000 1.179 150 Y CA -1.611 56.482 58.100 -0.010 0.000 1.050 150 Y CB 1.176 39.631 38.460 -0.009 0.000 1.308 150 Y HN 0.439 nan 8.280 nan 0.000 0.456 151 V N 3.265 123.275 119.914 0.160 0.000 2.487 151 V HA 0.447 4.565 4.120 -0.003 0.000 0.298 151 V C -0.390 175.787 176.094 0.138 0.000 1.028 151 V CA -0.777 61.568 62.300 0.074 0.000 0.860 151 V CB 1.450 33.290 31.823 0.028 0.000 0.991 151 V HN 0.699 nan 8.190 nan 0.000 0.427 152 L N 4.746 126.039 121.223 0.117 0.000 2.307 152 L HA 0.630 4.968 4.340 -0.003 0.000 0.282 152 L C 0.139 177.036 176.870 0.044 0.000 1.051 152 L CA -0.303 54.601 54.840 0.106 0.000 0.804 152 L CB 1.320 43.458 42.059 0.131 0.000 1.197 152 L HN 0.636 nan 8.230 nan 0.000 0.431 153 E N 1.172 121.393 120.200 0.036 0.000 2.299 153 E HA 0.783 5.131 4.350 -0.003 0.000 0.265 153 E C -0.243 176.369 176.600 0.020 0.000 0.911 153 E CA -0.660 55.750 56.400 0.018 0.000 0.789 153 E CB 2.787 32.496 29.700 0.016 0.000 1.246 153 E HN 0.752 nan 8.360 nan 0.000 0.427 154 G N 0.371 109.183 108.800 0.019 0.000 2.512 154 G HA2 0.366 4.325 3.960 -0.003 0.000 0.186 154 G HA3 0.366 4.325 3.960 -0.003 0.000 0.186 154 G C -1.087 173.836 174.900 0.038 0.000 1.189 154 G CA -0.136 44.979 45.100 0.024 0.000 0.994 154 G HN 0.544 nan 8.290 nan 0.000 0.506 155 T N -1.784 112.799 114.554 0.047 0.000 2.916 155 T HA 0.696 5.045 4.350 -0.003 0.000 0.292 155 T C -1.226 173.528 174.700 0.090 0.000 1.055 155 T CA -0.600 61.536 62.100 0.060 0.000 1.009 155 T CB 2.124 71.010 68.868 0.030 0.000 1.118 155 T HN 1.184 nan 8.240 nan 0.000 0.497 156 L N 2.208 123.486 121.223 0.092 0.000 2.307 156 L HA 0.793 5.131 4.340 -0.003 0.000 0.284 156 L C 0.134 176.992 176.870 -0.019 0.000 1.023 156 L CA 0.103 54.965 54.840 0.037 0.000 0.810 156 L CB 1.695 43.737 42.059 -0.029 0.000 1.231 156 L HN 1.182 nan 8.230 nan 0.000 0.423 157 T N 1.195 115.725 114.554 -0.039 0.000 2.910 157 T HA 0.684 5.032 4.350 -0.003 0.000 0.287 157 T C 0.929 175.588 174.700 -0.068 0.000 1.050 157 T CA -0.247 61.826 62.100 -0.045 0.000 1.011 157 T CB 1.329 70.178 68.868 -0.030 0.000 1.195 157 T HN 0.708 nan 8.240 nan 0.000 0.540 158 A N -0.385 122.399 122.820 -0.059 0.000 2.070 158 A HA -0.028 4.290 4.320 -0.003 0.000 0.220 158 A C 2.123 179.675 177.584 -0.053 0.000 1.159 158 A CA 1.710 53.711 52.037 -0.061 0.000 0.656 158 A CB -0.987 17.985 19.000 -0.047 0.000 0.800 158 A HN 0.964 nan 8.150 nan 0.000 0.453 159 E N -0.173 120.001 120.200 -0.043 0.000 2.076 159 E HA -0.061 4.287 4.350 -0.003 0.000 0.190 159 E C 0.440 177.018 176.600 -0.037 0.000 0.979 159 E CA 1.238 57.616 56.400 -0.036 0.000 0.807 159 E CB 0.028 29.710 29.700 -0.030 0.000 0.761 159 E HN 0.747 nan 8.360 nan 0.000 0.454 160 K N -1.609 118.768 120.400 -0.039 0.000 2.809 160 K HA 0.214 4.532 4.320 -0.003 0.000 0.293 160 K C -1.512 175.082 176.600 -0.010 0.000 1.061 160 K CA -0.758 55.513 56.287 -0.028 0.000 0.837 160 K CB 1.165 33.648 32.500 -0.029 0.000 1.524 160 K HN -0.214 nan 8.250 nan 0.000 0.370 161 T N 1.429 115.998 114.554 0.024 0.000 2.794 161 T HA 0.477 4.826 4.350 -0.003 0.000 0.280 161 T C -1.026 173.692 174.700 0.031 0.000 0.987 161 T CA -0.376 61.773 62.100 0.082 0.000 0.993 161 T CB 1.410 70.395 68.868 0.196 0.000 0.939 161 T HN 0.480 nan 8.240 nan 0.000 0.449 162 T N 4.065 118.635 114.554 0.026 0.000 2.840 162 T HA 0.528 4.876 4.350 -0.003 0.000 0.287 162 T C -0.478 174.224 174.700 0.004 0.000 0.991 162 T CA -0.585 61.510 62.100 -0.009 0.000 0.964 162 T CB 0.509 69.364 68.868 -0.021 0.000 0.954 162 T HN 0.324 nan 8.240 nan 0.000 0.438 163 L N 3.635 124.856 121.223 -0.004 0.000 2.317 163 L HA 0.853 5.191 4.340 -0.003 0.000 0.281 163 L C 0.034 176.909 176.870 0.009 0.000 1.024 163 L CA -1.207 53.641 54.840 0.012 0.000 0.810 163 L CB 1.614 43.688 42.059 0.026 0.000 1.240 163 L HN 0.460 nan 8.230 nan 0.000 0.427 164 V N 0.981 120.904 119.914 0.016 0.000 2.823 164 V HA 0.779 4.897 4.120 -0.003 0.000 0.312 164 V C -0.595 175.513 176.094 0.023 0.000 1.072 164 V CA -0.668 61.640 62.300 0.013 0.000 0.937 164 V CB 2.142 33.967 31.823 0.003 0.000 1.013 164 V HN 0.416 nan 8.190 nan 0.000 0.430 165 V N 3.648 123.576 119.914 0.022 0.000 2.540 165 V HA 0.603 4.722 4.120 -0.003 0.000 0.302 165 V C -0.143 175.956 176.094 0.009 0.000 1.035 165 V CA -0.623 61.686 62.300 0.015 0.000 0.873 165 V CB 1.758 33.589 31.823 0.013 0.000 0.992 165 V HN 1.031 nan 8.190 nan 0.000 0.428 166 K N 2.970 123.371 120.400 0.003 0.000 2.316 166 K HA 0.797 5.115 4.320 -0.003 0.000 0.251 166 K C -1.075 175.524 176.600 -0.002 0.000 0.934 166 K CA -0.820 55.468 56.287 0.002 0.000 0.802 166 K CB 2.495 34.996 32.500 0.001 0.000 1.171 166 K HN 0.642 nan 8.250 nan 0.000 0.426 167 E N 1.245 121.445 120.200 -0.000 0.000 2.334 167 E HA 0.350 4.698 4.350 -0.003 0.000 0.280 167 E C 0.003 176.604 176.600 0.000 0.000 0.899 167 E CA 0.366 56.765 56.400 -0.002 0.000 0.813 167 E CB 0.882 30.580 29.700 -0.003 0.000 1.318 167 E HN 0.700 nan 8.360 nan 0.000 0.399 168 G N 3.239 112.039 108.800 -0.000 0.000 2.583 168 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.292 168 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.292 168 G C 0.874 175.774 174.900 0.001 0.000 1.203 168 G CA 0.765 45.865 45.100 0.000 0.000 0.987 168 G HN 1.132 nan 8.290 nan 0.000 0.554 169 T N -1.179 113.376 114.554 0.002 0.000 3.144 169 T HA 0.510 4.858 4.350 -0.003 0.000 0.249 169 T C 0.645 175.347 174.700 0.002 0.000 1.089 169 T CA 0.745 62.846 62.100 0.002 0.000 0.989 169 T CB 0.223 69.092 68.868 0.001 0.000 0.992 169 T HN 0.932 nan 8.240 nan 0.000 0.540 170 V N 1.961 121.877 119.914 0.004 0.000 2.481 170 V HA 0.476 4.595 4.120 -0.003 0.000 0.286 170 V C 0.081 176.178 176.094 0.005 0.000 1.042 170 V CA -0.559 61.745 62.300 0.006 0.000 0.928 170 V CB 1.488 33.317 31.823 0.011 0.000 0.986 170 V HN 0.357 nan 8.190 nan 0.000 0.462 171 T N 5.954 120.510 114.554 0.004 0.000 2.815 171 T HA 0.501 4.850 4.350 -0.003 0.000 0.289 171 T C -0.679 174.022 174.700 0.003 0.000 1.000 171 T CA -0.267 61.834 62.100 0.002 0.000 0.958 171 T CB 1.203 70.069 68.868 -0.004 0.000 0.944 171 T HN 0.433 nan 8.240 nan 0.000 0.442 172 L N 3.509 124.738 121.223 0.010 0.000 2.275 172 L HA 0.666 5.004 4.340 -0.003 0.000 0.288 172 L C -0.378 176.487 176.870 -0.008 0.000 1.046 172 L CA 0.219 55.067 54.840 0.014 0.000 0.805 172 L CB 1.205 43.297 42.059 0.055 0.000 1.193 172 L HN 0.517 nan 8.230 nan 0.000 0.426 173 S N 4.963 120.630 115.700 -0.054 0.000 2.596 173 S HA 0.405 4.874 4.470 -0.003 0.000 0.318 173 S C -0.672 173.829 174.600 -0.165 0.000 1.097 173 S CA -0.680 57.470 58.200 -0.083 0.000 1.080 173 S CB 0.929 64.079 63.200 -0.084 0.000 0.991 173 S HN 0.550 nan 8.310 nan 0.000 0.471 174 K N 3.774 124.091 120.400 -0.138 0.000 2.292 174 K HA 0.251 4.569 4.320 -0.003 0.000 0.270 174 K C -0.819 175.678 176.600 -0.171 0.000 1.062 174 K CA -0.521 55.635 56.287 -0.219 0.000 0.916 174 K CB 0.245 32.687 32.500 -0.096 0.000 1.166 174 K HN 0.491 nan 8.250 nan 0.000 0.458 175 N N 4.829 123.385 118.700 -0.239 0.000 2.479 175 N HA 0.310 5.049 4.740 -0.003 0.000 0.285 175 N C -0.516 174.913 175.510 -0.135 0.000 1.075 175 N CA -0.213 52.738 53.050 -0.164 0.000 0.967 175 N CB 1.329 39.705 38.487 -0.185 0.000 1.137 175 N HN 0.496 nan 8.380 nan 0.000 0.472 176 I N 1.061 121.595 120.570 -0.060 0.000 2.410 176 I HA 0.135 4.303 4.170 -0.003 0.000 0.286 176 I C 0.802 176.913 176.117 -0.009 0.000 1.009 176 I CA -0.690 60.596 61.300 -0.023 0.000 1.111 176 I CB 1.454 39.466 38.000 0.020 0.000 1.262 176 I HN 0.438 nan 8.210 nan 0.000 0.443 177 S N 5.638 121.329 115.700 -0.015 0.000 2.608 177 S HA 0.263 4.731 4.470 -0.003 0.000 0.261 177 S C 1.121 175.721 174.600 -0.000 0.000 1.314 177 S CA -0.575 57.617 58.200 -0.012 0.000 0.992 177 S CB 1.097 64.292 63.200 -0.009 0.000 0.935 177 S HN 0.487 nan 8.310 nan 0.000 0.564 178 K N 1.038 121.433 120.400 -0.008 0.000 2.209 178 K HA -0.052 4.266 4.320 -0.003 0.000 0.204 178 K C 2.159 178.760 176.600 0.002 0.000 1.048 178 K CA 1.515 57.797 56.287 -0.009 0.000 0.940 178 K CB -1.055 31.434 32.500 -0.019 0.000 0.729 178 K HN 0.820 nan 8.250 nan 0.000 0.451 179 S N -0.958 114.745 115.700 0.006 0.000 2.603 179 S HA 0.187 4.655 4.470 -0.003 0.000 0.220 179 S C 1.331 175.942 174.600 0.019 0.000 0.967 179 S CA 0.418 58.625 58.200 0.012 0.000 0.920 179 S CB 0.170 63.378 63.200 0.013 0.000 0.773 179 S HN 0.381 nan 8.310 nan 0.000 0.529 180 G N 1.014 109.827 108.800 0.022 0.000 2.157 180 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.239 180 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.239 180 G C -0.233 174.685 174.900 0.031 0.000 0.982 180 G CA 0.050 45.167 45.100 0.029 0.000 0.650 180 G HN 0.633 nan 8.290 nan 0.000 0.527 181 E N 0.467 120.683 120.200 0.027 0.000 2.289 181 E HA 0.467 4.815 4.350 -0.003 0.000 0.278 181 E C 0.193 176.801 176.600 0.014 0.000 1.032 181 E CA -0.498 55.925 56.400 0.038 0.000 0.854 181 E CB 0.940 30.666 29.700 0.043 0.000 1.046 181 E HN 0.103 nan 8.360 nan 0.000 0.409 182 V N 4.214 124.147 119.914 0.032 0.000 2.439 182 V HA 0.315 4.433 4.120 -0.003 0.000 0.282 182 V C -0.031 175.982 176.094 -0.135 0.000 1.039 182 V CA -0.241 62.029 62.300 -0.049 0.000 0.913 182 V CB 1.265 33.092 31.823 0.008 0.000 0.983 182 V HN 0.786 nan 8.190 nan 0.000 0.460 183 S N 3.848 119.268 115.700 -0.467 0.000 2.588 183 S HA 0.898 5.366 4.470 -0.003 0.000 0.275 183 S C -1.159 172.661 174.600 -1.300 0.000 1.130 183 S CA -0.763 56.764 58.200 -1.121 0.000 0.855 183 S CB 2.123 64.907 63.200 -0.693 0.000 1.116 183 S HN 0.404 nan 8.310 nan 0.000 0.472 184 V N 1.498 120.281 119.914 -1.884 0.000 2.876 184 V HA 0.781 4.899 4.120 -0.003 0.000 0.312 184 V C -0.676 175.064 176.094 -0.589 0.000 1.085 184 V CA -0.711 60.938 62.300 -1.086 0.000 0.945 184 V CB 1.715 32.827 31.823 -1.185 0.000 1.017 184 V HN 1.140 nan 8.190 nan 0.000 0.428 185 E N 3.408 123.421 120.200 -0.312 0.000 2.408 185 E HA 0.817 5.165 4.350 -0.003 0.000 0.275 185 E C -1.772 174.787 176.600 -0.068 0.000 0.935 185 E CA -0.943 55.374 56.400 -0.138 0.000 0.775 185 E CB 3.191 32.815 29.700 -0.126 0.000 1.277 185 E HN 0.541 nan 8.360 nan 0.000 0.455 186 L N 1.640 122.851 121.223 -0.020 0.000 2.422 186 L HA 0.626 4.964 4.340 -0.003 0.000 0.264 186 L C -1.879 174.991 176.870 -0.000 0.000 0.984 186 L CA -0.618 54.222 54.840 -0.000 0.000 0.819 186 L CB 2.256 44.332 42.059 0.028 0.000 1.330 186 L HN 0.752 nan 8.230 nan 0.000 0.410 187 N N 1.647 120.346 118.700 -0.002 0.000 2.225 187 N HA 0.462 5.200 4.740 -0.003 0.000 0.298 187 N C -2.084 173.427 175.510 0.002 0.000 1.076 187 N CA -0.445 52.605 53.050 -0.001 0.000 0.792 187 N CB 2.096 40.579 38.487 -0.007 0.000 1.498 187 N HN 0.581 nan 8.380 nan 0.000 0.474 188 D N 0.483 120.885 120.400 0.003 0.000 2.696 188 D HA 0.227 4.865 4.640 -0.003 0.000 0.251 188 D C 0.060 176.361 176.300 0.001 0.000 1.188 188 D CA -0.368 53.634 54.000 0.003 0.000 0.876 188 D CB 1.388 42.191 40.800 0.006 0.000 1.334 188 D HN 0.594 nan 8.370 nan 0.000 0.540 189 T N 0.290 114.845 114.554 0.001 0.000 3.219 189 T HA 0.048 4.397 4.350 -0.003 0.000 0.249 189 T C 0.610 175.310 174.700 0.000 0.000 1.099 189 T CA -0.575 61.525 62.100 -0.000 0.000 0.988 189 T CB -0.131 68.736 68.868 -0.001 0.000 0.999 189 T HN 0.228 nan 8.240 nan 0.000 0.550 190 D N 2.797 123.198 120.400 0.001 0.000 2.658 190 D HA -0.060 4.578 4.640 -0.003 0.000 0.230 190 D C 1.379 177.679 176.300 0.000 0.000 1.118 190 D CA 0.499 54.500 54.000 0.001 0.000 0.848 190 D CB 1.028 41.829 40.800 0.002 0.000 1.160 190 D HN 0.479 nan 8.370 nan 0.000 0.497 191 S N 1.638 117.338 115.700 0.000 0.000 2.515 191 S HA -0.077 4.392 4.470 -0.003 0.000 0.231 191 S C 0.991 175.591 174.600 -0.000 0.000 0.987 191 S CA -0.110 58.090 58.200 -0.000 0.000 0.936 191 S CB 0.137 63.337 63.200 -0.000 0.000 0.766 191 S HN 0.301 nan 8.310 nan 0.000 0.528 192 S N 0.611 116.311 115.700 0.000 0.000 2.422 192 S HA 0.686 5.154 4.470 -0.003 0.000 0.308 192 S C 1.142 175.741 174.600 -0.000 0.000 1.097 192 S CA -0.277 57.923 58.200 -0.000 0.000 1.099 192 S CB 1.037 64.237 63.200 0.000 0.000 0.976 192 S HN 0.441 nan 8.310 nan 0.000 0.471 193 A N 5.292 128.111 122.820 -0.001 0.000 1.948 193 A HA 0.003 4.321 4.320 -0.003 0.000 0.220 193 A C 2.329 179.912 177.584 -0.002 0.000 1.177 193 A CA 2.029 54.065 52.037 -0.001 0.000 0.636 193 A CB -1.265 17.734 19.000 -0.002 0.000 0.815 193 A HN 1.279 nan 8.150 nan 0.000 0.449 194 A N -0.701 122.118 122.820 -0.001 0.000 1.969 194 A HA -0.034 4.284 4.320 -0.003 0.000 0.218 194 A C 2.194 179.778 177.584 -0.001 0.000 1.169 194 A CA 2.218 54.254 52.037 -0.002 0.000 0.635 194 A CB -0.890 18.110 19.000 -0.001 0.000 0.810 194 A HN 0.771 nan 8.150 nan 0.000 0.445 195 T N -3.018 111.536 114.554 -0.000 0.000 3.069 195 T HA 0.214 4.562 4.350 -0.003 0.000 0.252 195 T C 0.664 175.365 174.700 0.002 0.000 1.053 195 T CA -0.027 62.074 62.100 0.001 0.000 0.964 195 T CB -0.155 68.714 68.868 0.002 0.000 1.005 195 T HN 0.361 nan 8.240 nan 0.000 0.532 196 K N 2.075 122.475 120.400 0.001 0.000 2.412 196 K HA 0.158 4.476 4.320 -0.003 0.000 0.281 196 K C -0.735 175.866 176.600 0.002 0.000 1.027 196 K CA -0.150 56.138 56.287 0.002 0.000 0.989 196 K CB 0.394 32.894 32.500 0.001 0.000 0.935 196 K HN 0.002 nan 8.250 nan 0.000 0.475 197 K N 2.207 122.610 120.400 0.006 0.000 2.205 197 K HA 0.184 4.503 4.320 -0.003 0.000 0.279 197 K C -0.339 176.267 176.600 0.010 0.000 1.027 197 K CA -0.233 56.060 56.287 0.009 0.000 0.932 197 K CB 1.703 34.213 32.500 0.016 0.000 1.032 197 K HN 0.744 nan 8.250 nan 0.000 0.466 198 T N -1.338 113.221 114.554 0.009 0.000 2.907 198 T HA 0.899 5.247 4.350 -0.003 0.000 0.290 198 T C -0.900 173.814 174.700 0.023 0.000 1.066 198 T CA -1.085 61.023 62.100 0.013 0.000 1.012 198 T CB 1.960 70.832 68.868 0.007 0.000 1.184 198 T HN 0.485 nan 8.240 nan 0.000 0.522 199 A N 0.098 122.939 122.820 0.035 0.000 2.594 199 A HA 0.923 5.241 4.320 -0.003 0.000 0.295 199 A C -0.981 176.648 177.584 0.075 0.000 1.071 199 A CA -0.700 51.373 52.037 0.060 0.000 0.685 199 A CB 1.237 20.286 19.000 0.083 0.000 1.285 199 A HN 1.715 nan 8.150 nan 0.000 0.405 200 A N 1.056 123.936 122.820 0.099 0.000 2.386 200 A HA 0.716 5.034 4.320 -0.003 0.000 0.311 200 A C -0.941 176.767 177.584 0.207 0.000 1.068 200 A CA -0.370 51.739 52.037 0.120 0.000 0.743 200 A CB 0.986 20.027 19.000 0.068 0.000 1.258 200 A HN 1.392 nan 8.150 nan 0.000 0.429 201 W N 3.124 124.422 121.300 -0.003 0.000 2.433 201 W HA 0.404 5.061 4.660 -0.005 0.000 0.315 201 W C -0.934 175.587 176.519 0.004 0.000 1.087 201 W CA -0.417 56.924 57.345 -0.007 0.000 1.205 201 W CB 1.054 30.492 29.460 -0.037 0.000 1.288 201 W HN 0.832 nan 8.180 nan 0.000 0.504 202 N N 3.293 121.609 118.700 -0.640 0.000 2.485 202 N HA 0.071 4.809 4.740 -0.003 0.000 0.243 202 N C 0.470 175.394 175.510 -0.976 0.000 0.987 202 N CA -0.102 52.591 53.050 -0.595 0.000 0.940 202 N CB 1.136 39.411 38.487 -0.354 0.000 1.122 202 N HN 0.262 nan 8.380 nan 0.000 0.509 203 S N 1.881 117.219 115.700 -0.603 0.000 2.423 203 S HA -0.064 4.404 4.470 -0.003 0.000 0.231 203 S C 1.829 176.313 174.600 -0.194 0.000 1.014 203 S CA 0.886 58.903 58.200 -0.305 0.000 0.965 203 S CB 0.030 63.247 63.200 0.027 0.000 0.785 203 S HN 0.772 nan 8.310 nan 0.000 0.495 204 G N 1.267 109.956 108.800 -0.186 0.000 2.511 204 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.217 204 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.217 204 G C 1.298 176.125 174.900 -0.122 0.000 1.133 204 G CA 1.309 46.342 45.100 -0.112 0.000 0.792 204 G HN 0.622 nan 8.290 nan 0.000 0.539 205 T N -3.799 110.634 114.554 -0.202 0.000 3.040 205 T HA 0.319 4.667 4.350 -0.003 0.000 0.266 205 T C 1.016 175.591 174.700 -0.209 0.000 1.005 205 T CA 0.743 62.745 62.100 -0.163 0.000 0.906 205 T CB 0.126 68.910 68.868 -0.140 0.000 1.082 205 T HN 0.070 nan 8.240 nan 0.000 0.531 206 S N 1.361 116.833 115.700 -0.379 0.000 3.491 206 S HA -0.132 4.336 4.470 -0.003 0.000 0.371 206 S C 0.069 174.425 174.600 -0.406 0.000 0.980 206 S CA 0.878 58.805 58.200 -0.456 0.000 1.204 206 S CB -1.839 61.435 63.200 0.124 0.000 0.915 206 S HN 0.832 nan 8.310 nan 0.000 0.482 207 T N 1.501 115.639 114.554 -0.694 0.000 2.824 207 T HA 0.593 4.941 4.350 -0.003 0.000 0.282 207 T C -0.433 174.215 174.700 -0.086 0.000 0.993 207 T CA -0.575 61.415 62.100 -0.183 0.000 0.967 207 T CB 1.626 70.439 68.868 -0.092 0.000 0.960 207 T HN 0.242 nan 8.240 nan 0.000 0.441 208 L N 3.477 124.909 121.223 0.348 0.000 2.272 208 L HA 0.543 4.882 4.340 -0.003 0.000 0.289 208 L C -0.178 176.841 176.870 0.248 0.000 1.032 208 L CA 0.145 55.224 54.840 0.399 0.000 0.810 208 L CB 1.103 43.457 42.059 0.492 0.000 1.205 208 L HN 0.599 nan 8.230 nan 0.000 0.422 209 T N 6.570 121.232 114.554 0.179 0.000 2.756 209 T HA 0.529 4.878 4.350 -0.003 0.000 0.290 209 T C 0.084 174.842 174.700 0.096 0.000 0.985 209 T CA -0.163 62.024 62.100 0.144 0.000 0.955 209 T CB 0.353 69.278 68.868 0.095 0.000 0.930 209 T HN 0.370 nan 8.240 nan 0.000 0.451 210 I N 2.891 123.515 120.570 0.091 0.000 2.396 210 I HA 0.355 4.524 4.170 -0.003 0.000 0.292 210 I C 0.547 176.657 176.117 -0.012 0.000 0.999 210 I CA -0.446 60.885 61.300 0.051 0.000 1.310 210 I CB 1.399 39.442 38.000 0.071 0.000 1.404 210 I HN 0.460 nan 8.210 nan 0.000 0.496 211 T N 5.275 119.816 114.554 -0.022 0.000 2.863 211 T HA 0.623 4.972 4.350 -0.003 0.000 0.285 211 T C -0.641 174.044 174.700 -0.024 0.000 1.009 211 T CA -0.475 61.595 62.100 -0.051 0.000 0.989 211 T CB 2.146 70.978 68.868 -0.060 0.000 1.004 211 T HN 0.233 nan 8.240 nan 0.000 0.455 212 V N 3.470 123.368 119.914 -0.027 0.000 2.733 212 V HA 0.469 4.587 4.120 -0.003 0.000 0.306 212 V C 0.194 176.278 176.094 -0.017 0.000 1.084 212 V CA -1.048 61.243 62.300 -0.014 0.000 0.905 212 V CB 1.629 33.449 31.823 -0.004 0.000 1.010 212 V HN 0.996 nan 8.190 nan 0.000 0.424 213 N N 3.167 121.859 118.700 -0.013 0.000 2.725 213 N HA -0.230 4.508 4.740 -0.003 0.000 0.251 213 N C 0.702 176.201 175.510 -0.018 0.000 1.031 213 N CA 1.555 54.597 53.050 -0.012 0.000 0.720 213 N CB -0.963 37.519 38.487 -0.008 0.000 0.930 213 N HN 1.289 nan 8.380 nan 0.000 0.543 214 S N -2.497 113.188 115.700 -0.024 0.000 3.261 214 S HA -0.268 4.200 4.470 -0.003 0.000 0.287 214 S C -0.410 174.163 174.600 -0.046 0.000 1.281 214 S CA 1.825 60.006 58.200 -0.031 0.000 1.053 214 S CB -0.914 62.272 63.200 -0.022 0.000 1.251 214 S HN 0.638 nan 8.310 nan 0.000 0.659 215 K N 1.234 121.601 120.400 -0.055 0.000 2.345 215 K HA 0.354 4.672 4.320 -0.003 0.000 0.255 215 K C -0.396 176.122 176.600 -0.136 0.000 0.934 215 K CA -0.890 55.347 56.287 -0.082 0.000 0.801 215 K CB 1.341 33.812 32.500 -0.048 0.000 1.137 215 K HN 0.199 nan 8.250 nan 0.000 0.424 216 K N 1.256 121.497 120.400 -0.265 0.000 2.489 216 K HA -0.042 4.277 4.320 -0.003 0.000 0.278 216 K C 1.042 177.441 176.600 -0.335 0.000 1.000 216 K CA 0.441 56.443 56.287 -0.476 0.000 1.012 216 K CB 0.490 32.333 32.500 -1.095 0.000 0.903 216 K HN 0.747 nan 8.250 nan 0.000 0.485 217 T N -0.239 114.243 114.554 -0.121 0.000 3.058 217 T HA 0.040 4.389 4.350 -0.003 0.000 0.247 217 T C 0.136 175.002 174.700 0.275 0.000 0.987 217 T CA -0.143 62.009 62.100 0.086 0.000 1.062 217 T CB 0.172 69.069 68.868 0.048 0.000 1.048 217 T HN 0.655 nan 8.240 nan 0.000 0.468 218 K N 0.218 120.791 120.400 0.288 0.000 2.575 218 K HA 0.609 4.927 4.320 -0.003 0.000 0.279 218 K C -2.474 174.315 176.600 0.315 0.000 0.969 218 K CA -0.848 55.626 56.287 0.311 0.000 0.868 218 K CB 1.546 34.135 32.500 0.148 0.000 1.457 218 K HN -0.189 nan 8.250 nan 0.000 0.426 219 D N 1.610 122.148 120.400 0.230 0.000 2.256 219 D HA 0.403 5.041 4.640 -0.003 0.000 0.240 219 D C -0.850 175.524 176.300 0.124 0.000 1.062 219 D CA -0.349 53.761 54.000 0.183 0.000 0.832 219 D CB 1.425 42.290 40.800 0.108 0.000 1.135 219 D HN 0.380 nan 8.370 nan 0.000 0.484 220 L N 2.314 123.643 121.223 0.178 0.000 2.280 220 L HA 0.424 4.763 4.340 -0.003 0.000 0.287 220 L C -0.493 176.509 176.870 0.220 0.000 1.023 220 L CA -0.925 54.007 54.840 0.154 0.000 0.819 220 L CB 1.553 43.767 42.059 0.259 0.000 1.212 220 L HN -0.007 nan 8.230 nan 0.000 0.420 221 V N 3.872 123.818 119.914 0.053 0.000 2.370 221 V HA 0.312 4.430 4.120 -0.003 0.000 0.279 221 V C -0.334 175.762 176.094 0.003 0.000 1.029 221 V CA -0.335 62.029 62.300 0.106 0.000 0.870 221 V CB 1.284 33.129 31.823 0.036 0.000 0.984 221 V HN 0.353 nan 8.190 nan 0.000 0.451 222 F N 3.731 123.778 119.950 0.162 0.000 2.335 222 F HA 0.389 4.917 4.527 0.002 0.000 0.365 222 F C 1.163 177.039 175.800 0.128 0.000 1.122 222 F CA -0.524 57.584 58.000 0.180 0.000 1.151 222 F CB 1.050 40.224 39.000 0.290 0.000 1.282 222 F HN 0.575 nan 8.300 nan 0.000 0.513 223 T N -1.555 113.082 114.554 0.138 0.000 2.849 223 T HA 0.178 4.526 4.350 -0.003 0.000 0.284 223 T C 1.319 176.083 174.700 0.105 0.000 1.004 223 T CA -0.192 61.967 62.100 0.097 0.000 1.021 223 T CB 1.339 70.231 68.868 0.040 0.000 1.013 223 T HN 0.516 nan 8.240 nan 0.000 0.527 224 S N 0.121 115.866 115.700 0.076 0.000 2.507 224 S HA -0.039 4.429 4.470 -0.003 0.000 0.235 224 S C 1.560 176.188 174.600 0.046 0.000 0.988 224 S CA 0.385 58.624 58.200 0.064 0.000 0.944 224 S CB -0.618 62.610 63.200 0.047 0.000 0.762 224 S HN 0.631 nan 8.310 nan 0.000 0.526 225 S N 2.002 117.724 115.700 0.037 0.000 2.634 225 S HA 0.244 4.712 4.470 -0.003 0.000 0.221 225 S C 0.061 174.671 174.600 0.015 0.000 0.952 225 S CA -0.309 57.903 58.200 0.019 0.000 0.930 225 S CB -0.716 62.489 63.200 0.009 0.000 0.780 225 S HN 0.765 nan 8.310 nan 0.000 0.498 226 N N 1.604 120.327 118.700 0.038 0.000 2.735 226 N HA -0.155 4.583 4.740 -0.003 0.000 0.248 226 N C -0.124 175.393 175.510 0.011 0.000 1.083 226 N CA 0.905 53.977 53.050 0.037 0.000 0.703 226 N CB -1.445 37.046 38.487 0.007 0.000 1.005 226 N HN 0.585 nan 8.380 nan 0.000 0.550 227 T N -2.626 111.937 114.554 0.015 0.000 2.910 227 T HA 0.825 5.173 4.350 -0.003 0.000 0.287 227 T C -0.120 174.544 174.700 -0.059 0.000 1.050 227 T CA -0.891 61.208 62.100 -0.002 0.000 1.011 227 T CB 2.274 71.140 68.868 -0.004 0.000 1.195 227 T HN 0.130 nan 8.240 nan 0.000 0.540 228 I N 1.494 122.007 120.570 -0.096 0.000 2.545 228 I HA 0.531 4.700 4.170 -0.003 0.000 0.292 228 I C 0.181 176.205 176.117 -0.155 0.000 1.040 228 I CA -0.891 60.241 61.300 -0.279 0.000 1.068 228 I CB 2.553 40.302 38.000 -0.418 0.000 1.251 228 I HN 1.005 nan 8.210 nan 0.000 0.424 229 T N 2.640 117.103 114.554 -0.151 0.000 2.912 229 T HA 0.731 5.079 4.350 -0.003 0.000 0.288 229 T C -0.973 173.682 174.700 -0.076 0.000 1.030 229 T CA -0.799 61.250 62.100 -0.084 0.000 1.020 229 T CB 2.183 71.020 68.868 -0.051 0.000 1.056 229 T HN 0.358 nan 8.240 nan 0.000 0.480 230 V N 1.823 121.708 119.914 -0.049 0.000 2.656 230 V HA 0.718 4.836 4.120 -0.003 0.000 0.307 230 V C -1.238 174.841 176.094 -0.025 0.000 1.051 230 V CA -0.527 61.757 62.300 -0.027 0.000 0.893 230 V CB 1.715 33.524 31.823 -0.022 0.000 0.999 230 V HN 1.178 nan 8.190 nan 0.000 0.426 231 Q N 3.970 123.756 119.800 -0.022 0.000 2.331 231 Q HA 0.511 4.849 4.340 -0.003 0.000 0.272 231 Q C -1.469 174.503 176.000 -0.048 0.000 1.062 231 Q CA -0.833 54.938 55.803 -0.054 0.000 0.806 231 Q CB 2.238 30.919 28.738 -0.096 0.000 1.312 231 Q HN 0.757 nan 8.270 nan 0.000 0.431 232 Q N 1.819 121.593 119.800 -0.043 0.000 2.260 232 Q HA 0.270 4.609 4.340 -0.003 0.000 0.242 232 Q C -0.938 175.023 176.000 -0.064 0.000 0.932 232 Q CA -0.045 55.765 55.803 0.012 0.000 0.891 232 Q CB 0.647 29.402 28.738 0.027 0.000 1.222 232 Q HN 0.533 nan 8.270 nan 0.000 0.453 233 Y N 0.614 120.918 120.300 0.006 0.000 2.326 233 Y HA 0.043 4.590 4.550 -0.004 0.000 0.324 233 Y C 0.744 176.646 175.900 0.004 0.000 1.291 233 Y CA -0.614 57.489 58.100 0.005 0.000 1.348 233 Y CB 0.502 38.966 38.460 0.007 0.000 1.294 233 Y HN 0.611 nan 8.280 nan 0.000 0.525 234 D N -1.295 119.195 120.400 0.150 0.000 2.352 234 D HA -0.014 4.625 4.640 -0.003 0.000 0.238 234 D C 1.150 177.505 176.300 0.091 0.000 1.286 234 D CA 0.329 54.383 54.000 0.091 0.000 0.923 234 D CB 0.355 41.194 40.800 0.064 0.000 1.146 234 D HN 0.473 nan 8.370 nan 0.000 0.471 235 S N -0.172 115.561 115.700 0.055 0.000 2.440 235 S HA -0.226 4.243 4.470 -0.003 0.000 0.238 235 S C 1.180 175.801 174.600 0.034 0.000 1.010 235 S CA 0.764 58.988 58.200 0.040 0.000 0.972 235 S CB -0.493 62.722 63.200 0.027 0.000 0.774 235 S HN 0.500 nan 8.310 nan 0.000 0.501 236 N N 1.188 119.911 118.700 0.039 0.000 2.353 236 N HA 0.214 4.952 4.740 -0.003 0.000 0.185 236 N C 1.305 176.828 175.510 0.021 0.000 1.098 236 N CA 0.779 53.845 53.050 0.027 0.000 0.872 236 N CB 0.173 38.675 38.487 0.026 0.000 0.970 236 N HN 0.670 nan 8.380 nan 0.000 0.467 237 G N 0.231 109.058 108.800 0.044 0.000 2.148 237 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.254 237 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.254 237 G C 1.015 175.933 174.900 0.030 0.000 0.981 237 G CA 1.198 46.292 45.100 -0.010 0.000 0.670 237 G HN 0.467 nan 8.290 nan 0.000 0.528 238 T N -1.622 112.996 114.554 0.108 0.000 3.031 238 T HA 0.495 4.844 4.350 -0.003 0.000 0.254 238 T C 1.157 175.972 174.700 0.193 0.000 1.060 238 T CA 1.917 64.081 62.100 0.106 0.000 1.135 238 T CB -0.002 68.901 68.868 0.058 0.000 0.896 238 T HN 1.724 nan 8.240 nan 0.000 0.472 239 S N -0.053 115.785 115.700 0.231 0.000 2.556 239 S HA 0.668 5.136 4.470 -0.003 0.000 0.271 239 S C -0.874 173.725 174.600 -0.002 0.000 1.135 239 S CA -1.082 57.202 58.200 0.139 0.000 0.858 239 S CB 1.115 64.344 63.200 0.048 0.000 1.114 239 S HN 0.310 nan 8.310 nan 0.000 0.468 240 L N 1.995 123.060 121.223 -0.264 0.000 2.467 240 L HA 0.403 4.741 4.340 -0.003 0.000 0.270 240 L C 0.773 177.534 176.870 -0.182 0.000 1.205 240 L CA 0.119 54.699 54.840 -0.433 0.000 0.828 240 L CB 0.277 42.079 42.059 -0.428 0.000 1.101 240 L HN 0.931 nan 8.230 nan 0.000 0.479 241 E N 1.117 121.226 120.200 -0.151 0.000 2.410 241 E HA 0.701 5.049 4.350 -0.003 0.000 0.269 241 E C 0.180 176.737 176.600 -0.071 0.000 0.937 241 E CA -0.441 55.913 56.400 -0.076 0.000 0.793 241 E CB 1.760 31.438 29.700 -0.037 0.000 1.314 241 E HN 0.674 nan 8.360 nan 0.000 0.447 242 G N 0.934 109.706 108.800 -0.046 0.000 2.564 242 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.273 242 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.273 242 G C -0.414 174.459 174.900 -0.046 0.000 1.242 242 G CA 0.068 45.144 45.100 -0.039 0.000 0.951 242 G HN 0.764 nan 8.290 nan 0.000 0.564 243 S N -0.565 115.110 115.700 -0.040 0.000 2.599 243 S HA 0.792 5.260 4.470 -0.003 0.000 0.287 243 S C 0.451 175.025 174.600 -0.042 0.000 1.105 243 S CA 0.203 58.378 58.200 -0.041 0.000 0.899 243 S CB 1.818 65.000 63.200 -0.030 0.000 1.100 243 S HN 1.959 nan 8.310 nan 0.000 0.482 244 A N 1.374 124.168 122.820 -0.044 0.000 2.477 244 A HA 0.534 4.852 4.320 -0.003 0.000 0.246 244 A C -0.362 177.203 177.584 -0.032 0.000 1.078 244 A CA -0.190 51.822 52.037 -0.041 0.000 0.770 244 A CB -0.087 18.889 19.000 -0.040 0.000 1.011 244 A HN 0.598 nan 8.150 nan 0.000 0.494 245 V N 3.069 122.965 119.914 -0.030 0.000 2.417 245 V HA 0.245 4.363 4.120 -0.003 0.000 0.291 245 V C 0.389 176.467 176.094 -0.027 0.000 1.024 245 V CA -0.586 61.699 62.300 -0.025 0.000 0.861 245 V CB 1.452 33.261 31.823 -0.023 0.000 0.985 245 V HN 1.023 nan 8.190 nan 0.000 0.436 246 E N 4.361 124.550 120.200 -0.020 0.000 2.290 246 E HA 0.293 4.642 4.350 -0.003 0.000 0.277 246 E C -0.565 176.030 176.600 -0.008 0.000 1.035 246 E CA -0.396 55.995 56.400 -0.016 0.000 0.873 246 E CB 0.737 30.433 29.700 -0.007 0.000 1.029 246 E HN 0.575 nan 8.360 nan 0.000 0.419 247 I N 4.411 124.975 120.570 -0.011 0.000 2.471 247 I HA -0.023 4.146 4.170 -0.003 0.000 0.286 247 I C 1.413 177.580 176.117 0.083 0.000 1.079 247 I CA 0.288 61.587 61.300 -0.002 0.000 1.398 247 I CB 1.026 38.991 38.000 -0.058 0.000 1.403 247 I HN 0.701 nan 8.210 nan 0.000 0.530 248 T N 1.897 116.495 114.554 0.075 0.000 2.975 248 T HA 0.273 4.621 4.350 -0.003 0.000 0.257 248 T C 0.468 175.277 174.700 0.183 0.000 1.003 248 T CA -0.205 61.978 62.100 0.138 0.000 0.932 248 T CB 0.290 69.199 68.868 0.067 0.000 1.087 248 T HN 0.452 nan 8.240 nan 0.000 0.512 249 K N 0.386 120.811 120.400 0.042 0.000 2.422 249 K HA 0.520 4.838 4.320 -0.003 0.000 0.251 249 K C -0.046 176.387 176.600 -0.279 0.000 0.933 249 K CA -0.865 55.406 56.287 -0.027 0.000 0.798 249 K CB 2.615 35.101 32.500 -0.023 0.000 1.238 249 K HN -0.119 nan 8.250 nan 0.000 0.428 250 L N 2.061 123.099 121.223 -0.307 0.000 2.042 250 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 250 L C 1.364 178.107 176.870 -0.213 0.000 1.076 250 L CA 2.184 56.802 54.840 -0.371 0.000 0.749 250 L CB -0.430 41.525 42.059 -0.173 0.000 0.893 250 L HN 0.768 nan 8.230 nan 0.000 0.432 251 D N -0.592 119.734 120.400 -0.123 0.000 2.172 251 D HA -0.236 4.403 4.640 -0.003 0.000 0.196 251 D C 2.053 178.302 176.300 -0.085 0.000 0.999 251 D CA 1.616 55.568 54.000 -0.081 0.000 0.856 251 D CB 0.053 40.823 40.800 -0.049 0.000 0.934 251 D HN 0.544 nan 8.370 nan 0.000 0.453 252 E N -0.551 119.585 120.200 -0.106 0.000 2.150 252 E HA -0.104 4.244 4.350 -0.003 0.000 0.193 252 E C 2.095 178.635 176.600 -0.100 0.000 0.985 252 E CA 0.473 56.819 56.400 -0.090 0.000 0.814 252 E CB 0.098 29.746 29.700 -0.086 0.000 0.752 252 E HN 0.413 nan 8.360 nan 0.000 0.466 253 I N 1.059 121.538 120.570 -0.151 0.000 2.233 253 I HA -0.248 3.920 4.170 -0.003 0.000 0.243 253 I C 2.176 178.252 176.117 -0.068 0.000 1.093 253 I CA 1.070 62.296 61.300 -0.123 0.000 1.380 253 I CB -0.171 37.723 38.000 -0.177 0.000 1.067 253 I HN -0.013 nan 8.210 nan 0.000 0.413 254 K N 0.977 121.334 120.400 -0.072 0.000 2.063 254 K HA -0.187 4.131 4.320 -0.003 0.000 0.208 254 K C 1.794 178.378 176.600 -0.026 0.000 1.048 254 K CA 1.870 58.133 56.287 -0.040 0.000 0.928 254 K CB -0.421 32.055 32.500 -0.040 0.000 0.713 254 K HN 0.421 nan 8.250 nan 0.000 0.442 255 N N 0.613 119.295 118.700 -0.032 0.000 2.149 255 N HA -0.177 4.561 4.740 -0.003 0.000 0.188 255 N C 1.824 177.329 175.510 -0.009 0.000 1.019 255 N CA 0.790 53.828 53.050 -0.019 0.000 0.857 255 N CB -0.146 38.327 38.487 -0.023 0.000 0.997 255 N HN 0.205 nan 8.380 nan 0.000 0.426 256 A N 0.964 123.778 122.820 -0.010 0.000 2.019 256 A HA -0.043 4.275 4.320 -0.003 0.000 0.219 256 A C 1.876 179.473 177.584 0.020 0.000 1.164 256 A CA 0.928 52.970 52.037 0.008 0.000 0.644 256 A CB -0.350 18.655 19.000 0.008 0.000 0.805 256 A HN 0.216 nan 8.150 nan 0.000 0.449 257 L N -1.019 120.212 121.223 0.013 0.000 2.592 257 L HA 0.090 4.428 4.340 -0.003 0.000 0.227 257 L C 0.874 177.751 176.870 0.013 0.000 1.127 257 L CA -0.053 54.798 54.840 0.018 0.000 0.884 257 L CB -0.233 41.835 42.059 0.015 0.000 1.065 257 L HN 0.229 nan 8.230 nan 0.000 0.457 258 K N 0.000 120.405 120.400 0.008 0.000 2.780 258 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 258 K CA 0.000 56.291 56.287 0.006 0.000 0.838 258 K CB 0.000 32.502 32.500 0.003 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543