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 2ol8_1_O DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGS MKVLVSKSSN ADGKYDLIAT VDALELSGTS DKNNGSGVLE DATA SEQUENCE GVKADASKVK LTISDDLGQT TLEVFKSDGS TLVSKKVTSN GSSTEEKIID DATA SEQUENCE GIIIEKIITR ADGTRLEYTG IKSDGSGKAK EVLKGYVLEG TLTAEKTTLV DATA SEQUENCE VKEGTVTLSK NISKSGEVSV ELNDTDSSAA TKKTAAWNSG TSTLTITVNS DATA SEQUENCE KKTKDLVFTS SNTITVQQYD SNGTSLEGSA VEITKLDEIK NALK 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.530 175.510 0.033 0.000 1.280 28 N CA 0.000 53.063 53.050 0.022 0.000 0.885 28 N CB 0.000 38.497 38.487 0.016 0.000 1.341 29 S N -0.091 115.627 115.700 0.031 0.000 2.634 29 S HA 0.831 5.323 4.470 0.038 0.000 0.296 29 S C -0.969 173.650 174.600 0.031 0.000 1.104 29 S CA -0.717 57.506 58.200 0.039 0.000 0.920 29 S CB 2.370 65.592 63.200 0.036 0.000 1.111 29 S HN 0.327 nan 8.310 nan 0.000 0.493 30 V N 1.630 121.563 119.914 0.031 0.000 2.459 30 V HA 0.632 4.774 4.120 0.038 0.000 0.295 30 V C 0.299 176.400 176.094 0.012 0.000 1.029 30 V CA -0.661 61.650 62.300 0.018 0.000 0.874 30 V CB 1.630 33.461 31.823 0.012 0.000 0.985 30 V HN 0.993 nan 8.190 nan 0.000 0.438 31 S N 3.377 119.081 115.700 0.008 0.000 2.562 31 S HA 0.691 5.184 4.470 0.038 0.000 0.275 31 S C -0.645 173.955 174.600 -0.001 0.000 1.281 31 S CA -0.404 57.799 58.200 0.005 0.000 1.045 31 S CB 1.007 64.210 63.200 0.005 0.000 0.962 31 S HN 0.527 nan 8.310 nan 0.000 0.503 32 V N 5.066 124.979 119.914 -0.003 0.000 2.577 32 V HA 0.374 4.517 4.120 0.038 0.000 0.303 32 V C -0.477 175.614 176.094 -0.005 0.000 1.042 32 V CA -1.119 61.177 62.300 -0.008 0.000 0.872 32 V CB 1.951 33.765 31.823 -0.015 0.000 0.998 32 V HN 0.837 nan 8.190 nan 0.000 0.423 33 D N 4.200 124.597 120.400 -0.005 0.000 2.382 33 D HA 0.484 5.147 4.640 0.038 0.000 0.245 33 D C -0.482 175.815 176.300 -0.003 0.000 1.120 33 D CA 0.292 54.291 54.000 -0.003 0.000 0.890 33 D CB 1.894 42.693 40.800 -0.003 0.000 1.201 33 D HN 0.288 nan 8.370 nan 0.000 0.433 34 L N 2.207 123.429 121.223 -0.001 0.000 2.371 34 L HA 0.352 4.715 4.340 0.038 0.000 0.262 34 L C -2.416 174.454 176.870 0.000 0.000 1.006 34 L CA -2.119 52.720 54.840 -0.001 0.000 0.818 34 L CB 2.302 44.361 42.059 0.001 0.000 1.354 34 L HN 0.037 nan 8.230 nan 0.000 0.415 35 P HA 0.132 nan 4.420 nan 0.000 0.266 35 P C 0.544 177.845 177.300 0.002 0.000 1.195 35 P CA 0.553 63.654 63.100 0.001 0.000 0.768 35 P CB 0.632 32.333 31.700 0.002 0.000 0.838 36 G N 1.510 110.311 108.800 0.002 0.000 2.131 36 G HA2 -0.248 3.735 3.960 0.038 0.000 0.223 36 G HA3 -0.248 3.735 3.960 0.038 0.000 0.223 36 G C 0.379 175.280 174.900 0.001 0.000 0.990 36 G CA 0.063 45.164 45.100 0.002 0.000 0.671 36 G HN 0.569 nan 8.290 nan 0.000 0.521 37 S N -1.555 114.146 115.700 0.001 0.000 3.682 37 S HA -0.203 4.289 4.470 0.038 0.000 0.354 37 S C 0.595 175.197 174.600 0.002 0.000 1.034 37 S CA 1.877 60.078 58.200 0.001 0.000 1.084 37 S CB -1.156 62.044 63.200 0.000 0.000 0.903 37 S HN 0.914 nan 8.310 nan 0.000 0.470 38 M N 0.054 119.656 119.600 0.003 0.000 2.821 38 M HA 0.563 5.065 4.480 0.038 0.000 0.304 38 M C -0.012 176.290 176.300 0.004 0.000 1.233 38 M CA -0.539 54.763 55.300 0.004 0.000 0.851 38 M CB 1.775 34.379 32.600 0.006 0.000 1.723 38 M HN 0.020 nan 8.290 nan 0.000 0.493 39 K N 0.546 120.949 120.400 0.005 0.000 2.464 39 K HA 0.680 5.022 4.320 0.038 0.000 0.253 39 K C -1.978 174.626 176.600 0.007 0.000 0.933 39 K CA -0.677 55.613 56.287 0.005 0.000 0.801 39 K CB 3.044 35.547 32.500 0.005 0.000 1.271 39 K HN 0.445 nan 8.250 nan 0.000 0.430 40 V N 4.963 124.880 119.914 0.006 0.000 2.604 40 V HA 0.476 4.618 4.120 0.038 0.000 0.305 40 V C -1.117 174.983 176.094 0.009 0.000 1.043 40 V CA -0.863 61.443 62.300 0.009 0.000 0.888 40 V CB 1.422 33.249 31.823 0.007 0.000 0.995 40 V HN 0.622 nan 8.190 nan 0.000 0.429 41 L N 6.817 128.049 121.223 0.015 0.000 2.276 41 L HA 0.565 4.928 4.340 0.038 0.000 0.286 41 L C -0.254 176.633 176.870 0.029 0.000 1.061 41 L CA -0.389 54.463 54.840 0.019 0.000 0.807 41 L CB 1.528 43.599 42.059 0.021 0.000 1.177 41 L HN 0.501 nan 8.230 nan 0.000 0.429 42 V N 3.369 123.302 119.914 0.033 0.000 2.628 42 V HA 0.432 4.575 4.120 0.038 0.000 0.306 42 V C 0.302 176.455 176.094 0.099 0.000 1.045 42 V CA -0.496 61.840 62.300 0.059 0.000 0.905 42 V CB 2.447 34.277 31.823 0.011 0.000 0.997 42 V HN 0.919 nan 8.190 nan 0.000 0.436 43 S N 4.534 120.335 115.700 0.170 0.000 2.568 43 S HA 0.147 4.640 4.470 0.038 0.000 0.282 43 S C 0.915 175.664 174.600 0.249 0.000 1.338 43 S CA 0.216 58.518 58.200 0.170 0.000 1.045 43 S CB 0.822 64.092 63.200 0.117 0.000 0.873 43 S HN 0.883 nan 8.310 nan 0.000 0.516 44 K N 1.281 121.772 120.400 0.151 0.000 2.155 44 K HA -0.022 4.321 4.320 0.038 0.000 0.203 44 K C 0.284 177.018 176.600 0.223 0.000 1.052 44 K CA 1.062 57.439 56.287 0.149 0.000 0.948 44 K CB -0.035 32.511 32.500 0.077 0.000 0.728 44 K HN 0.840 nan 8.250 nan 0.000 0.448 45 S N -0.915 114.866 115.700 0.134 0.000 2.661 45 S HA 0.404 4.896 4.470 0.038 0.000 0.285 45 S C -0.642 173.719 174.600 -0.399 0.000 1.138 45 S CA -1.046 57.157 58.200 0.007 0.000 0.855 45 S CB 1.676 64.869 63.200 -0.012 0.000 1.136 45 S HN 0.198 nan 8.310 nan 0.000 0.484 46 S N 0.827 116.129 115.700 -0.663 0.000 2.672 46 S HA 0.533 5.026 4.470 0.038 0.000 0.276 46 S C 0.083 174.465 174.600 -0.363 0.000 1.207 46 S CA -0.762 56.931 58.200 -0.846 0.000 1.002 46 S CB 0.019 62.752 63.200 -0.779 0.000 0.998 46 S HN 0.894 nan 8.310 nan 0.000 0.542 47 N N 0.617 119.148 118.700 -0.281 0.000 2.322 47 N HA 0.350 5.113 4.740 0.038 0.000 0.270 47 N C 1.142 176.585 175.510 -0.111 0.000 1.286 47 N CA -0.130 52.831 53.050 -0.149 0.000 0.948 47 N CB -0.414 38.011 38.487 -0.103 0.000 1.164 47 N HN 0.732 nan 8.380 nan 0.000 0.551 48 A N -1.095 121.682 122.820 -0.072 0.000 2.070 48 A HA -0.133 4.210 4.320 0.038 0.000 0.220 48 A C 0.926 178.484 177.584 -0.044 0.000 1.159 48 A CA 1.459 53.466 52.037 -0.051 0.000 0.656 48 A CB -0.614 18.364 19.000 -0.037 0.000 0.800 48 A HN 0.695 nan 8.150 nan 0.000 0.453 49 D N -1.432 118.939 120.400 -0.047 0.000 2.339 49 D HA 0.273 4.935 4.640 0.038 0.000 0.217 49 D C 1.378 177.659 176.300 -0.031 0.000 1.050 49 D CA 1.025 55.006 54.000 -0.031 0.000 0.856 49 D CB 0.115 40.902 40.800 -0.023 0.000 0.922 49 D HN 0.562 nan 8.370 nan 0.000 0.518 50 G N 0.913 109.678 108.800 -0.058 0.000 2.157 50 G HA2 -0.290 3.693 3.960 0.038 0.000 0.248 50 G HA3 -0.290 3.693 3.960 0.038 0.000 0.248 50 G C 0.346 175.203 174.900 -0.072 0.000 0.979 50 G CA -0.039 45.028 45.100 -0.055 0.000 0.650 50 G HN 0.313 nan 8.290 nan 0.000 0.529 51 K N -0.552 119.789 120.400 -0.099 0.000 2.118 51 K HA 0.641 4.984 4.320 0.038 0.000 0.254 51 K C -0.716 175.784 176.600 -0.166 0.000 0.961 51 K CA -0.750 55.519 56.287 -0.030 0.000 0.876 51 K CB 1.152 33.655 32.500 0.006 0.000 1.077 51 K HN 0.126 nan 8.250 nan 0.000 0.440 52 Y N 0.497 120.798 120.300 0.001 0.000 2.420 52 Y HA 0.155 4.729 4.550 0.039 0.000 0.334 52 Y C 0.142 176.043 175.900 0.001 0.000 1.094 52 Y CA -0.682 57.419 58.100 0.001 0.000 1.126 52 Y CB 1.177 39.638 38.460 0.002 0.000 1.217 52 Y HN 0.491 nan 8.280 nan 0.000 0.462 53 D N 2.609 123.086 120.400 0.129 0.000 2.302 53 D HA 0.413 5.076 4.640 0.038 0.000 0.248 53 D C -0.802 175.552 176.300 0.089 0.000 1.094 53 D CA 0.066 54.112 54.000 0.077 0.000 0.897 53 D CB 0.961 41.788 40.800 0.045 0.000 1.200 53 D HN 0.354 nan 8.370 nan 0.000 0.429 54 L N 2.285 123.543 121.223 0.059 0.000 2.385 54 L HA 0.569 4.932 4.340 0.038 0.000 0.273 54 L C -0.651 176.238 176.870 0.032 0.000 0.990 54 L CA -0.856 54.012 54.840 0.046 0.000 0.821 54 L CB 1.515 43.597 42.059 0.039 0.000 1.279 54 L HN 0.138 nan 8.230 nan 0.000 0.412 55 I N 2.206 122.793 120.570 0.028 0.000 2.582 55 I HA 0.821 5.014 4.170 0.038 0.000 0.292 55 I C -0.384 175.745 176.117 0.019 0.000 1.066 55 I CA -0.193 61.120 61.300 0.022 0.000 1.053 55 I CB 2.251 40.263 38.000 0.020 0.000 1.241 55 I HN 0.654 nan 8.210 nan 0.000 0.421 56 A N 2.960 125.791 122.820 0.018 0.000 2.539 56 A HA 0.909 5.252 4.320 0.038 0.000 0.296 56 A C -0.954 176.639 177.584 0.015 0.000 1.073 56 A CA -0.602 51.444 52.037 0.016 0.000 0.700 56 A CB 1.571 20.581 19.000 0.017 0.000 1.296 56 A HN 0.553 nan 8.150 nan 0.000 0.405 57 T N 1.183 115.745 114.554 0.013 0.000 2.779 57 T HA 0.547 4.920 4.350 0.038 0.000 0.280 57 T C -0.732 173.975 174.700 0.012 0.000 0.987 57 T CA -0.366 61.741 62.100 0.012 0.000 0.966 57 T CB 1.225 70.099 68.868 0.010 0.000 0.933 57 T HN 0.521 nan 8.240 nan 0.000 0.442 58 V N 3.773 123.695 119.914 0.014 0.000 2.378 58 V HA 0.266 4.408 4.120 0.038 0.000 0.288 58 V C 0.790 176.891 176.094 0.011 0.000 1.016 58 V CA -0.347 61.961 62.300 0.013 0.000 0.840 58 V CB 0.846 32.678 31.823 0.016 0.000 0.994 58 V HN 1.107 nan 8.190 nan 0.000 0.431 59 D N 4.959 125.364 120.400 0.008 0.000 4.056 59 D HA -0.347 4.316 4.640 0.038 0.000 0.169 59 D C 1.461 177.766 176.300 0.008 0.000 0.744 59 D CA 2.571 56.575 54.000 0.007 0.000 1.006 59 D CB -0.440 40.364 40.800 0.006 0.000 0.448 59 D HN 0.758 nan 8.370 nan 0.000 0.412 60 A N -0.115 122.710 122.820 0.009 0.000 2.345 60 A HA 0.390 4.733 4.320 0.038 0.000 0.225 60 A C 0.523 178.114 177.584 0.010 0.000 1.243 60 A CA -0.144 51.898 52.037 0.009 0.000 0.875 60 A CB 0.100 19.105 19.000 0.008 0.000 0.929 60 A HN 0.292 nan 8.150 nan 0.000 0.502 61 L N 1.082 122.313 121.223 0.012 0.000 2.317 61 L HA 0.381 4.744 4.340 0.038 0.000 0.281 61 L C -0.798 176.081 176.870 0.015 0.000 1.024 61 L CA -0.509 54.340 54.840 0.015 0.000 0.810 61 L CB 1.611 43.682 42.059 0.019 0.000 1.240 61 L HN 0.225 nan 8.230 nan 0.000 0.427 62 E N 4.923 125.132 120.200 0.015 0.000 2.134 62 E HA 0.445 4.818 4.350 0.038 0.000 0.278 62 E C -1.044 175.566 176.600 0.017 0.000 0.959 62 E CA -0.628 55.781 56.400 0.014 0.000 0.783 62 E CB 2.331 32.038 29.700 0.012 0.000 1.095 62 E HN 0.316 nan 8.360 nan 0.000 0.399 63 L N 1.532 122.765 121.223 0.018 0.000 2.333 63 L HA 0.497 4.859 4.340 0.038 0.000 0.269 63 L C 0.087 176.968 176.870 0.018 0.000 1.010 63 L CA -0.494 54.358 54.840 0.020 0.000 0.818 63 L CB 1.781 43.855 42.059 0.025 0.000 1.306 63 L HN 0.531 nan 8.230 nan 0.000 0.430 64 S N -0.538 115.172 115.700 0.017 0.000 2.556 64 S HA 0.995 5.487 4.470 0.038 0.000 0.271 64 S C -0.577 174.033 174.600 0.017 0.000 1.135 64 S CA -0.295 57.915 58.200 0.017 0.000 0.858 64 S CB 2.036 65.244 63.200 0.014 0.000 1.114 64 S HN 1.008 nan 8.310 nan 0.000 0.468 65 G N 0.466 109.279 108.800 0.021 0.000 2.634 65 G HA2 0.758 4.741 3.960 0.038 0.000 0.309 65 G HA3 0.758 4.741 3.960 0.038 0.000 0.309 65 G C -1.187 173.731 174.900 0.029 0.000 1.299 65 G CA -0.177 44.935 45.100 0.020 0.000 0.798 65 G HN 1.251 nan 8.290 nan 0.000 0.490 66 T N -2.066 112.507 114.554 0.032 0.000 2.916 66 T HA 0.781 5.153 4.350 0.038 0.000 0.292 66 T C -0.554 174.180 174.700 0.057 0.000 1.064 66 T CA -0.730 61.399 62.100 0.048 0.000 1.011 66 T CB 1.783 70.672 68.868 0.035 0.000 1.152 66 T HN 1.185 nan 8.240 nan 0.000 0.510 67 S N -0.162 115.593 115.700 0.092 0.000 2.546 67 S HA 0.460 4.952 4.470 0.038 0.000 0.274 67 S C -0.646 174.037 174.600 0.138 0.000 1.121 67 S CA -0.696 57.558 58.200 0.090 0.000 0.887 67 S CB 1.357 64.599 63.200 0.070 0.000 1.094 67 S HN 0.842 nan 8.310 nan 0.000 0.474 68 D N 2.303 122.763 120.400 0.099 0.000 2.325 68 D HA 0.216 4.878 4.640 0.038 0.000 0.225 68 D C 0.177 176.543 176.300 0.110 0.000 1.096 68 D CA 0.195 54.267 54.000 0.121 0.000 0.844 68 D CB 0.086 40.928 40.800 0.071 0.000 0.925 68 D HN 0.268 nan 8.370 nan 0.000 0.513 69 K N 0.319 120.747 120.400 0.046 0.000 2.221 69 K HA 0.232 4.574 4.320 0.038 0.000 0.243 69 K C 0.595 176.997 176.600 -0.331 0.000 0.968 69 K CA -0.707 55.536 56.287 -0.073 0.000 0.846 69 K CB 1.292 33.751 32.500 -0.068 0.000 1.141 69 K HN -0.084 nan 8.250 nan 0.000 0.434 70 N N 0.868 119.245 118.700 -0.537 0.000 2.336 70 N HA -0.095 4.667 4.740 0.038 0.000 0.189 70 N C 0.177 175.382 175.510 -0.508 0.000 1.113 70 N CA 0.268 52.695 53.050 -1.038 0.000 0.858 70 N CB -0.009 37.928 38.487 -0.918 0.000 0.970 70 N HN 0.526 nan 8.380 nan 0.000 0.471 71 N N -0.459 118.074 118.700 -0.277 0.000 2.214 71 N HA 0.177 4.940 4.740 0.038 0.000 0.214 71 N C 0.975 176.425 175.510 -0.100 0.000 1.132 71 N CA 0.405 53.361 53.050 -0.155 0.000 0.856 71 N CB 0.075 38.498 38.487 -0.107 0.000 1.020 71 N HN 0.252 nan 8.380 nan 0.000 0.509 72 G N -0.037 108.705 108.800 -0.096 0.000 2.194 72 G HA2 -0.278 3.704 3.960 0.038 0.000 0.236 72 G HA3 -0.278 3.704 3.960 0.038 0.000 0.236 72 G C 0.021 174.903 174.900 -0.030 0.000 0.987 72 G CA 0.250 45.323 45.100 -0.046 0.000 0.635 72 G HN 0.828 nan 8.290 nan 0.000 0.520 73 S N -0.024 115.652 115.700 -0.039 0.000 2.601 73 S HA 0.892 5.385 4.470 0.038 0.000 0.271 73 S C 0.689 175.284 174.600 -0.008 0.000 1.305 73 S CA 0.832 59.020 58.200 -0.020 0.000 1.022 73 S CB 2.303 65.489 63.200 -0.023 0.000 0.940 73 S HN 2.379 nan 8.310 nan 0.000 0.525 74 G N 0.105 108.907 108.800 0.004 0.000 2.302 74 G HA2 0.259 4.242 3.960 0.038 0.000 0.276 74 G HA3 0.259 4.242 3.960 0.038 0.000 0.276 74 G C -1.536 173.375 174.900 0.018 0.000 1.316 74 G CA -0.333 44.775 45.100 0.014 0.000 0.988 74 G HN 1.331 nan 8.290 nan 0.000 0.479 75 V N 0.297 120.224 119.914 0.021 0.000 2.555 75 V HA 0.806 4.949 4.120 0.038 0.000 0.302 75 V C -0.346 175.762 176.094 0.023 0.000 1.038 75 V CA -0.550 61.764 62.300 0.023 0.000 0.887 75 V CB 1.318 33.152 31.823 0.018 0.000 0.991 75 V HN 0.727 nan 8.190 nan 0.000 0.434 76 L N 4.289 125.528 121.223 0.026 0.000 2.401 76 L HA 0.676 5.038 4.340 0.038 0.000 0.266 76 L C -0.261 176.625 176.870 0.027 0.000 0.991 76 L CA -0.191 54.664 54.840 0.024 0.000 0.818 76 L CB 2.179 44.254 42.059 0.026 0.000 1.321 76 L HN 0.619 nan 8.230 nan 0.000 0.413 77 E N 0.080 120.291 120.200 0.020 0.000 2.392 77 E HA 0.877 5.249 4.350 0.038 0.000 0.269 77 E C -0.738 175.874 176.600 0.020 0.000 0.924 77 E CA -0.958 55.453 56.400 0.018 0.000 0.784 77 E CB 2.701 32.398 29.700 -0.005 0.000 1.292 77 E HN 0.737 nan 8.360 nan 0.000 0.447 78 G N -0.451 108.365 108.800 0.026 0.000 2.550 78 G HA2 0.550 4.533 3.960 0.038 0.000 0.293 78 G HA3 0.550 4.533 3.960 0.038 0.000 0.293 78 G C -1.494 173.424 174.900 0.030 0.000 1.402 78 G CA -0.493 44.622 45.100 0.025 0.000 0.784 78 G HN 0.492 nan 8.290 nan 0.000 0.482 79 V N -2.201 117.729 119.914 0.026 0.000 2.760 79 V HA 0.763 4.906 4.120 0.038 0.000 0.309 79 V C -0.451 175.660 176.094 0.027 0.000 1.077 79 V CA -1.324 60.993 62.300 0.028 0.000 0.910 79 V CB 1.578 33.412 31.823 0.018 0.000 1.008 79 V HN 0.794 nan 8.190 nan 0.000 0.424 80 K N 2.095 122.513 120.400 0.031 0.000 2.090 80 K HA 0.752 5.095 4.320 0.038 0.000 0.249 80 K C 1.357 177.969 176.600 0.020 0.000 0.995 80 K CA -0.102 56.200 56.287 0.025 0.000 0.914 80 K CB 1.828 34.345 32.500 0.028 0.000 1.057 80 K HN 0.881 nan 8.250 nan 0.000 0.462 81 A N 1.492 124.321 122.820 0.016 0.000 1.940 81 A HA -0.184 4.159 4.320 0.038 0.000 0.219 81 A C 1.333 178.925 177.584 0.013 0.000 1.176 81 A CA 2.145 54.190 52.037 0.013 0.000 0.631 81 A CB -0.625 18.381 19.000 0.010 0.000 0.814 81 A HN 0.902 nan 8.150 nan 0.000 0.446 82 D N -1.349 119.060 120.400 0.015 0.000 2.348 82 D HA 0.279 4.942 4.640 0.038 0.000 0.248 82 D C 0.857 177.168 176.300 0.020 0.000 1.142 82 D CA 0.973 54.983 54.000 0.015 0.000 0.904 82 D CB -0.485 40.324 40.800 0.015 0.000 0.901 82 D HN 1.066 nan 8.370 nan 0.000 0.523 83 A N -1.088 121.744 122.820 0.021 0.000 3.661 83 A HA -0.243 4.099 4.320 0.038 0.000 0.269 83 A C 1.090 178.695 177.584 0.035 0.000 1.056 83 A CA 0.905 52.956 52.037 0.024 0.000 1.159 83 A CB -2.407 16.604 19.000 0.020 0.000 1.105 83 A HN 0.356 nan 8.150 nan 0.000 0.907 84 S N 1.637 117.362 115.700 0.042 0.000 2.593 84 S HA 0.240 4.732 4.470 0.038 0.000 0.300 84 S C 0.483 175.132 174.600 0.081 0.000 1.267 84 S CA 0.293 58.532 58.200 0.066 0.000 1.065 84 S CB 0.350 63.584 63.200 0.057 0.000 0.807 84 S HN 0.481 nan 8.310 nan 0.000 0.499 85 K N 2.177 122.649 120.400 0.121 0.000 2.218 85 K HA 0.417 4.759 4.320 0.038 0.000 0.276 85 K C -0.631 176.111 176.600 0.237 0.000 1.022 85 K CA -0.416 55.946 56.287 0.125 0.000 0.946 85 K CB 1.076 33.606 32.500 0.050 0.000 1.000 85 K HN 0.293 nan 8.250 nan 0.000 0.468 86 V N 2.765 122.781 119.914 0.169 0.000 2.656 86 V HA 0.352 4.494 4.120 0.038 0.000 0.307 86 V C -0.548 175.648 176.094 0.170 0.000 1.051 86 V CA -0.862 61.550 62.300 0.188 0.000 0.893 86 V CB 1.959 33.841 31.823 0.099 0.000 0.999 86 V HN 0.699 nan 8.190 nan 0.000 0.426 87 K N 3.685 124.227 120.400 0.237 0.000 2.443 87 K HA 0.738 5.081 4.320 0.038 0.000 0.252 87 K C -1.878 174.798 176.600 0.127 0.000 0.933 87 K CA -0.688 55.698 56.287 0.165 0.000 0.792 87 K CB 1.975 34.587 32.500 0.187 0.000 1.185 87 K HN 0.512 nan 8.250 nan 0.000 0.425 88 L N 3.289 124.558 121.223 0.077 0.000 2.325 88 L HA 0.533 4.895 4.340 0.038 0.000 0.281 88 L C -1.365 175.534 176.870 0.047 0.000 1.004 88 L CA 0.277 55.150 54.840 0.056 0.000 0.823 88 L CB 1.840 43.923 42.059 0.039 0.000 1.236 88 L HN 0.659 nan 8.230 nan 0.000 0.415 89 T N 6.656 121.237 114.554 0.045 0.000 2.772 89 T HA 0.593 4.966 4.350 0.038 0.000 0.288 89 T C -0.152 174.562 174.700 0.024 0.000 0.994 89 T CA -0.025 62.096 62.100 0.036 0.000 0.951 89 T CB 0.586 69.479 68.868 0.042 0.000 0.933 89 T HN 0.418 nan 8.240 nan 0.000 0.447 90 I N 3.292 123.873 120.570 0.017 0.000 2.339 90 I HA 0.300 4.493 4.170 0.038 0.000 0.290 90 I C 0.980 177.101 176.117 0.006 0.000 0.994 90 I CA -0.549 60.757 61.300 0.010 0.000 1.191 90 I CB 1.508 39.511 38.000 0.005 0.000 1.343 90 I HN 0.656 nan 8.210 nan 0.000 0.458 91 S N 3.185 118.888 115.700 0.005 0.000 2.584 91 S HA 0.085 4.578 4.470 0.038 0.000 0.270 91 S C 0.766 175.364 174.600 -0.003 0.000 1.346 91 S CA -0.488 57.714 58.200 0.003 0.000 1.018 91 S CB 0.885 64.088 63.200 0.004 0.000 0.899 91 S HN 0.591 nan 8.310 nan 0.000 0.542 92 D N 1.226 121.624 120.400 -0.003 0.000 2.149 92 D HA -0.113 4.550 4.640 0.038 0.000 0.198 92 D C 1.269 177.561 176.300 -0.014 0.000 0.990 92 D CA 1.802 55.797 54.000 -0.009 0.000 0.839 92 D CB -0.376 40.420 40.800 -0.006 0.000 0.948 92 D HN 0.897 nan 8.370 nan 0.000 0.460 93 D N -0.075 120.319 120.400 -0.010 0.000 2.328 93 D HA -0.046 4.617 4.640 0.038 0.000 0.221 93 D C 1.165 177.459 176.300 -0.011 0.000 1.072 93 D CA -0.069 53.924 54.000 -0.011 0.000 0.850 93 D CB -0.420 40.376 40.800 -0.007 0.000 0.922 93 D HN 0.243 nan 8.370 nan 0.000 0.516 94 L N -1.413 119.804 121.223 -0.011 0.000 4.625 94 L HA -0.214 4.149 4.340 0.038 0.000 0.428 94 L C 1.655 178.523 176.870 -0.005 0.000 1.129 94 L CA 0.529 55.363 54.840 -0.009 0.000 0.978 94 L CB -2.001 40.050 42.059 -0.013 0.000 2.043 94 L HN 0.317 nan 8.230 nan 0.000 0.847 95 G N -0.676 108.123 108.800 -0.003 0.000 2.572 95 G HA2 0.002 3.985 3.960 0.038 0.000 0.216 95 G HA3 0.002 3.985 3.960 0.038 0.000 0.216 95 G C 0.539 175.440 174.900 0.002 0.000 1.133 95 G CA 0.923 46.022 45.100 -0.001 0.000 0.791 95 G HN 0.435 nan 8.290 nan 0.000 0.538 96 Q N -0.010 119.791 119.800 0.002 0.000 2.340 96 Q HA 0.463 4.826 4.340 0.038 0.000 0.276 96 Q C -1.391 174.613 176.000 0.006 0.000 1.048 96 Q CA -0.628 55.178 55.803 0.005 0.000 0.832 96 Q CB 2.062 30.803 28.738 0.006 0.000 1.373 96 Q HN 0.158 nan 8.270 nan 0.000 0.409 97 T N -0.459 114.099 114.554 0.007 0.000 2.885 97 T HA 0.686 5.059 4.350 0.038 0.000 0.285 97 T C -0.540 174.168 174.700 0.012 0.000 1.019 97 T CA -0.591 61.515 62.100 0.010 0.000 1.010 97 T CB 1.830 70.703 68.868 0.010 0.000 1.022 97 T HN 0.387 nan 8.240 nan 0.000 0.466 98 T N 3.230 117.795 114.554 0.018 0.000 2.847 98 T HA 0.526 4.898 4.350 0.038 0.000 0.291 98 T C -1.078 173.637 174.700 0.026 0.000 0.998 98 T CA -0.585 61.526 62.100 0.019 0.000 0.967 98 T CB 0.974 69.858 68.868 0.026 0.000 0.954 98 T HN 0.654 nan 8.240 nan 0.000 0.441 99 L N 4.013 125.245 121.223 0.014 0.000 2.298 99 L HA 0.586 4.949 4.340 0.038 0.000 0.284 99 L C -0.464 176.402 176.870 -0.006 0.000 1.013 99 L CA -0.116 54.735 54.840 0.017 0.000 0.824 99 L CB 0.844 42.909 42.059 0.010 0.000 1.221 99 L HN 0.568 nan 8.230 nan 0.000 0.418 100 E N 3.523 123.731 120.200 0.014 0.000 2.212 100 E HA 0.669 5.042 4.350 0.038 0.000 0.268 100 E C -1.400 175.146 176.600 -0.090 0.000 0.902 100 E CA -0.904 55.435 56.400 -0.102 0.000 0.779 100 E CB 2.677 32.321 29.700 -0.093 0.000 1.172 100 E HN 0.372 nan 8.360 nan 0.000 0.409 101 V N 3.300 123.052 119.914 -0.270 0.000 2.540 101 V HA 0.492 4.634 4.120 0.038 0.000 0.302 101 V C -0.945 174.947 176.094 -0.337 0.000 1.035 101 V CA -0.742 61.481 62.300 -0.129 0.000 0.873 101 V CB 0.706 32.496 31.823 -0.055 0.000 0.992 101 V HN 0.520 nan 8.190 nan 0.000 0.428 102 F N 1.858 121.810 119.950 0.003 0.000 2.594 102 F HA 0.621 5.173 4.527 0.041 0.000 0.335 102 F C 0.634 176.435 175.800 0.002 0.000 1.058 102 F CA -1.297 56.704 58.000 0.003 0.000 0.981 102 F CB 0.983 39.984 39.000 0.002 0.000 1.289 102 F HN 0.226 nan 8.300 nan 0.000 0.490 103 K N 0.200 120.720 120.400 0.200 0.000 2.397 103 K HA 0.016 4.359 4.320 0.038 0.000 0.265 103 K C 1.284 177.949 176.600 0.108 0.000 0.982 103 K CA 0.683 57.039 56.287 0.116 0.000 0.931 103 K CB 0.312 32.865 32.500 0.087 0.000 0.943 103 K HN 0.807 nan 8.250 nan 0.000 0.501 104 S N 0.246 115.985 115.700 0.065 0.000 2.440 104 S HA -0.194 4.298 4.470 0.038 0.000 0.240 104 S C 1.011 175.628 174.600 0.029 0.000 1.014 104 S CA 1.705 59.932 58.200 0.044 0.000 0.980 104 S CB -0.250 62.967 63.200 0.029 0.000 0.775 104 S HN 0.660 nan 8.310 nan 0.000 0.499 105 D N -0.117 120.301 120.400 0.029 0.000 2.354 105 D HA 0.261 4.924 4.640 0.038 0.000 0.209 105 D C 1.530 177.817 176.300 -0.020 0.000 1.015 105 D CA 0.683 54.686 54.000 0.005 0.000 0.867 105 D CB -0.781 40.024 40.800 0.008 0.000 0.933 105 D HN 0.629 nan 8.370 nan 0.000 0.520 106 G N 0.247 109.047 108.800 0.001 0.000 2.176 106 G HA2 -0.361 3.622 3.960 0.038 0.000 0.253 106 G HA3 -0.361 3.622 3.960 0.038 0.000 0.253 106 G C 1.221 176.072 174.900 -0.082 0.000 0.979 106 G CA 0.928 45.956 45.100 -0.119 0.000 0.641 106 G HN 0.648 nan 8.290 nan 0.000 0.530 107 S N -1.263 114.463 115.700 0.043 0.000 2.428 107 S HA 0.318 4.811 4.470 0.038 0.000 0.230 107 S C 0.885 175.575 174.600 0.150 0.000 1.014 107 S CA 1.658 59.894 58.200 0.060 0.000 0.957 107 S CB 0.305 63.530 63.200 0.043 0.000 0.784 107 S HN 0.825 nan 8.310 nan 0.000 0.499 108 T N 1.497 116.193 114.554 0.237 0.000 2.952 108 T HA 0.476 4.848 4.350 0.038 0.000 0.305 108 T C -0.843 173.961 174.700 0.173 0.000 1.064 108 T CA -0.697 61.511 62.100 0.181 0.000 1.008 108 T CB 1.836 70.759 68.868 0.091 0.000 1.078 108 T HN 0.184 nan 8.240 nan 0.000 0.459 109 L N 2.859 124.090 121.223 0.013 0.000 2.397 109 L HA 0.358 4.720 4.340 0.038 0.000 0.271 109 L C 0.670 177.443 176.870 -0.161 0.000 1.148 109 L CA -0.061 54.631 54.840 -0.247 0.000 0.825 109 L CB 1.178 43.088 42.059 -0.249 0.000 1.117 109 L HN 0.532 nan 8.230 nan 0.000 0.456 110 V N 1.156 120.937 119.914 -0.222 0.000 3.359 110 V HA 0.114 4.256 4.120 0.038 0.000 0.245 110 V C 0.210 176.230 176.094 -0.123 0.000 1.247 110 V CA 0.616 62.843 62.300 -0.122 0.000 1.145 110 V CB 1.334 33.111 31.823 -0.076 0.000 0.906 110 V HN 0.823 nan 8.190 nan 0.000 0.464 111 S N 0.370 115.961 115.700 -0.180 0.000 2.548 111 S HA 0.574 5.066 4.470 0.038 0.000 0.278 111 S C -1.349 173.152 174.600 -0.165 0.000 1.150 111 S CA -0.645 57.476 58.200 -0.132 0.000 0.907 111 S CB 1.995 65.140 63.200 -0.092 0.000 1.108 111 S HN 0.236 nan 8.310 nan 0.000 0.459 112 K N 2.263 122.597 120.400 -0.110 0.000 2.513 112 K HA 0.496 4.839 4.320 0.038 0.000 0.251 112 K C -1.788 174.781 176.600 -0.051 0.000 0.939 112 K CA -0.600 55.629 56.287 -0.097 0.000 0.793 112 K CB 1.651 34.093 32.500 -0.097 0.000 1.241 112 K HN 0.704 nan 8.250 nan 0.000 0.431 113 K N 3.869 124.248 120.400 -0.036 0.000 2.463 113 K HA 0.370 4.712 4.320 0.038 0.000 0.255 113 K C -1.644 174.951 176.600 -0.008 0.000 0.942 113 K CA -0.711 55.566 56.287 -0.017 0.000 0.814 113 K CB 1.769 34.261 32.500 -0.014 0.000 1.122 113 K HN 0.316 nan 8.250 nan 0.000 0.425 114 V N 3.307 123.219 119.914 -0.003 0.000 2.409 114 V HA 0.409 4.551 4.120 0.038 0.000 0.291 114 V C -0.577 175.520 176.094 0.004 0.000 1.020 114 V CA -0.657 61.644 62.300 0.002 0.000 0.848 114 V CB 1.718 33.542 31.823 0.003 0.000 0.990 114 V HN 0.824 nan 8.190 nan 0.000 0.430 115 T N 3.442 117.999 114.554 0.005 0.000 2.812 115 T HA 0.685 5.058 4.350 0.038 0.000 0.282 115 T C -0.355 174.348 174.700 0.005 0.000 0.990 115 T CA -0.585 61.517 62.100 0.004 0.000 0.960 115 T CB 1.484 70.354 68.868 0.003 0.000 0.948 115 T HN 0.891 nan 8.240 nan 0.000 0.438 116 S N 3.221 118.924 115.700 0.005 0.000 2.562 116 S HA 0.552 5.044 4.470 0.038 0.000 0.274 116 S C -0.359 174.245 174.600 0.005 0.000 1.160 116 S CA -0.820 57.383 58.200 0.005 0.000 0.933 116 S CB 1.129 64.333 63.200 0.006 0.000 1.100 116 S HN 0.637 nan 8.310 nan 0.000 0.468 117 N N 1.191 119.894 118.700 0.004 0.000 2.756 117 N HA -0.169 4.594 4.740 0.038 0.000 0.248 117 N C 1.048 176.561 175.510 0.004 0.000 1.062 117 N CA 2.048 55.101 53.050 0.004 0.000 0.696 117 N CB -1.354 37.137 38.487 0.006 0.000 0.946 117 N HN 2.187 nan 8.380 nan 0.000 0.548 118 G N -2.127 106.674 108.800 0.003 0.000 2.268 118 G HA2 -0.307 3.675 3.960 0.038 0.000 0.240 118 G HA3 -0.307 3.675 3.960 0.038 0.000 0.240 118 G C 0.033 174.934 174.900 0.001 0.000 1.010 118 G CA 1.082 46.183 45.100 0.002 0.000 0.618 118 G HN 1.568 nan 8.290 nan 0.000 0.516 119 S N -0.301 115.401 115.700 0.003 0.000 2.621 119 S HA 0.858 5.350 4.470 0.038 0.000 0.302 119 S C -0.214 174.389 174.600 0.004 0.000 1.093 119 S CA 0.527 58.729 58.200 0.004 0.000 1.017 119 S CB 2.370 65.574 63.200 0.008 0.000 1.077 119 S HN 1.820 nan 8.310 nan 0.000 0.517 120 S N 0.199 115.901 115.700 0.004 0.000 2.568 120 S HA 0.774 5.267 4.470 0.038 0.000 0.293 120 S C -0.922 173.684 174.600 0.009 0.000 1.089 120 S CA -0.724 57.479 58.200 0.005 0.000 0.945 120 S CB 1.490 64.690 63.200 0.001 0.000 1.077 120 S HN 0.734 nan 8.310 nan 0.000 0.485 121 T N 2.265 116.826 114.554 0.011 0.000 2.847 121 T HA 0.467 4.840 4.350 0.038 0.000 0.291 121 T C -1.105 173.600 174.700 0.009 0.000 0.998 121 T CA -0.559 61.551 62.100 0.018 0.000 0.967 121 T CB 1.043 69.924 68.868 0.021 0.000 0.954 121 T HN 0.725 nan 8.240 nan 0.000 0.441 122 E N 2.457 122.663 120.200 0.010 0.000 2.158 122 E HA 0.431 4.804 4.350 0.038 0.000 0.271 122 E C -0.609 175.993 176.600 0.003 0.000 0.911 122 E CA -0.750 55.649 56.400 -0.000 0.000 0.767 122 E CB 1.942 31.640 29.700 -0.003 0.000 1.120 122 E HN 0.551 nan 8.360 nan 0.000 0.405 123 E N 2.152 122.344 120.200 -0.013 0.000 2.238 123 E HA 0.371 4.743 4.350 0.038 0.000 0.267 123 E C -0.921 175.660 176.600 -0.031 0.000 0.887 123 E CA -0.830 55.561 56.400 -0.015 0.000 0.769 123 E CB 2.392 32.078 29.700 -0.024 0.000 1.187 123 E HN 0.104 nan 8.360 nan 0.000 0.416 124 K N 2.182 122.568 120.400 -0.023 0.000 2.221 124 K HA 0.520 4.863 4.320 0.038 0.000 0.258 124 K C -1.116 175.464 176.600 -0.033 0.000 0.944 124 K CA -0.560 55.709 56.287 -0.031 0.000 0.823 124 K CB 1.003 33.493 32.500 -0.018 0.000 1.113 124 K HN 0.343 nan 8.250 nan 0.000 0.431 125 I N 3.926 124.469 120.570 -0.046 0.000 2.569 125 I HA 0.431 4.623 4.170 0.038 0.000 0.296 125 I C -0.715 175.384 176.117 -0.030 0.000 1.028 125 I CA -0.491 60.785 61.300 -0.040 0.000 1.082 125 I CB 1.889 39.856 38.000 -0.055 0.000 1.264 125 I HN 0.437 nan 8.210 nan 0.000 0.429 126 I N 4.980 125.539 120.570 -0.020 0.000 2.468 126 I HA 0.334 4.526 4.170 0.038 0.000 0.284 126 I C -0.866 175.246 176.117 -0.008 0.000 1.038 126 I CA -0.251 61.042 61.300 -0.012 0.000 1.083 126 I CB 1.428 39.423 38.000 -0.008 0.000 1.223 126 I HN 0.608 nan 8.210 nan 0.000 0.443 127 D N 4.742 125.139 120.400 -0.004 0.000 3.051 127 D HA -0.144 4.519 4.640 0.038 0.000 0.218 127 D C 0.970 177.269 176.300 -0.001 0.000 1.129 127 D CA 1.551 55.551 54.000 -0.000 0.000 0.868 127 D CB -1.092 39.708 40.800 -0.001 0.000 1.100 127 D HN 1.119 nan 8.370 nan 0.000 0.429 128 G N -0.210 108.588 108.800 -0.004 0.000 2.198 128 G HA2 -0.303 3.680 3.960 0.038 0.000 0.260 128 G HA3 -0.303 3.680 3.960 0.038 0.000 0.260 128 G C 0.198 175.092 174.900 -0.011 0.000 1.025 128 G CA 0.549 45.646 45.100 -0.005 0.000 0.769 128 G HN 0.516 nan 8.290 nan 0.000 0.507 129 I N 0.351 120.913 120.570 -0.014 0.000 2.436 129 I HA 0.415 4.607 4.170 0.038 0.000 0.289 129 I C 0.655 176.759 176.117 -0.020 0.000 1.010 129 I CA -1.135 60.155 61.300 -0.017 0.000 1.098 129 I CB 1.768 39.760 38.000 -0.014 0.000 1.266 129 I HN 0.002 nan 8.210 nan 0.000 0.434 130 I N 7.014 127.569 120.570 -0.025 0.000 2.494 130 I HA 0.055 4.247 4.170 0.038 0.000 0.289 130 I C 1.212 177.319 176.117 -0.017 0.000 1.106 130 I CA 0.301 61.586 61.300 -0.025 0.000 1.369 130 I CB 0.403 38.384 38.000 -0.031 0.000 1.410 130 I HN 0.629 nan 8.210 nan 0.000 0.523 131 I N 2.177 122.741 120.570 -0.010 0.000 3.956 131 I HA 0.373 4.565 4.170 0.038 0.000 0.333 131 I C 0.537 176.663 176.117 0.014 0.000 1.302 131 I CA 0.234 61.534 61.300 -0.000 0.000 1.122 131 I CB 0.135 38.134 38.000 -0.002 0.000 1.013 131 I HN 0.568 nan 8.210 nan 0.000 0.405 132 E N 1.976 122.187 120.200 0.018 0.000 2.363 132 E HA 0.417 4.789 4.350 0.038 0.000 0.281 132 E C -1.578 175.053 176.600 0.053 0.000 0.953 132 E CA -0.822 55.603 56.400 0.041 0.000 0.778 132 E CB 2.088 31.802 29.700 0.024 0.000 1.220 132 E HN 0.171 nan 8.360 nan 0.000 0.431 133 K N 5.567 126.033 120.400 0.109 0.000 2.588 133 K HA 0.324 4.667 4.320 0.038 0.000 0.250 133 K C -1.533 175.158 176.600 0.152 0.000 0.972 133 K CA -0.643 55.718 56.287 0.122 0.000 0.821 133 K CB 0.919 33.492 32.500 0.121 0.000 1.249 133 K HN 0.404 nan 8.250 nan 0.000 0.442 134 I N 6.111 126.724 120.570 0.072 0.000 2.362 134 I HA 0.387 4.580 4.170 0.038 0.000 0.289 134 I C -0.039 176.096 176.117 0.030 0.000 0.994 134 I CA -0.802 60.514 61.300 0.027 0.000 1.158 134 I CB 1.257 39.256 38.000 -0.002 0.000 1.315 134 I HN 0.561 nan 8.210 nan 0.000 0.451 135 I N 5.569 126.151 120.570 0.021 0.000 2.355 135 I HA 0.257 4.450 4.170 0.038 0.000 0.288 135 I C 0.053 176.166 176.117 -0.008 0.000 0.999 135 I CA -0.216 61.099 61.300 0.024 0.000 1.163 135 I CB 1.681 39.714 38.000 0.055 0.000 1.316 135 I HN 0.472 nan 8.210 nan 0.000 0.454 136 T N 6.349 120.899 114.554 -0.006 0.000 2.749 136 T HA 0.440 4.813 4.350 0.038 0.000 0.287 136 T C 0.204 174.899 174.700 -0.008 0.000 0.970 136 T CA -0.679 61.413 62.100 -0.015 0.000 0.980 136 T CB 0.722 69.581 68.868 -0.015 0.000 0.924 136 T HN 0.443 nan 8.240 nan 0.000 0.456 137 R N 1.421 121.914 120.500 -0.012 0.000 2.546 137 R HA 0.567 4.929 4.340 0.038 0.000 0.266 137 R C 1.602 177.898 176.300 -0.006 0.000 1.086 137 R CA -0.663 55.434 56.100 -0.005 0.000 1.160 137 R CB 0.401 30.698 30.300 -0.004 0.000 1.138 137 R HN 0.676 nan 8.270 nan 0.000 0.567 138 A N 1.277 124.097 122.820 -0.001 0.000 1.978 138 A HA -0.204 4.139 4.320 0.038 0.000 0.220 138 A C 1.311 178.892 177.584 -0.005 0.000 1.170 138 A CA 2.030 54.066 52.037 -0.002 0.000 0.636 138 A CB -0.539 18.462 19.000 0.002 0.000 0.810 138 A HN 0.850 nan 8.150 nan 0.000 0.448 139 D N -2.358 118.038 120.400 -0.007 0.000 2.349 139 D HA 0.259 4.921 4.640 0.038 0.000 0.224 139 D C 1.216 177.504 176.300 -0.020 0.000 1.029 139 D CA 1.042 55.035 54.000 -0.011 0.000 0.879 139 D CB -0.542 40.252 40.800 -0.010 0.000 0.906 139 D HN 0.801 nan 8.370 nan 0.000 0.528 140 G N 0.016 108.803 108.800 -0.022 0.000 2.195 140 G HA2 -0.275 3.708 3.960 0.038 0.000 0.246 140 G HA3 -0.275 3.708 3.960 0.038 0.000 0.246 140 G C 0.545 175.420 174.900 -0.042 0.000 0.984 140 G CA 0.442 45.525 45.100 -0.028 0.000 0.633 140 G HN 0.791 nan 8.290 nan 0.000 0.525 141 T N -0.928 113.598 114.554 -0.047 0.000 2.860 141 T HA 0.662 5.034 4.350 0.038 0.000 0.299 141 T C 0.244 174.909 174.700 -0.059 0.000 1.045 141 T CA -0.012 62.048 62.100 -0.067 0.000 1.071 141 T CB 1.634 70.459 68.868 -0.071 0.000 0.985 141 T HN 0.569 nan 8.240 nan 0.000 0.537 142 R N 0.963 121.417 120.500 -0.077 0.000 2.725 142 R HA 0.551 4.913 4.340 0.038 0.000 0.277 142 R C -1.076 175.155 176.300 -0.114 0.000 0.987 142 R CA -0.906 55.147 56.100 -0.079 0.000 0.901 142 R CB 2.069 32.322 30.300 -0.077 0.000 1.207 142 R HN 0.559 nan 8.270 nan 0.000 0.463 143 L N 2.248 123.390 121.223 -0.134 0.000 2.313 143 L HA 0.407 4.769 4.340 0.038 0.000 0.283 143 L C -0.401 176.254 176.870 -0.358 0.000 1.013 143 L CA -0.357 54.319 54.840 -0.274 0.000 0.816 143 L CB 1.698 43.603 42.059 -0.256 0.000 1.236 143 L HN 0.514 nan 8.230 nan 0.000 0.419 144 E N 3.646 123.579 120.200 -0.444 0.000 2.185 144 E HA 0.355 4.727 4.350 0.038 0.000 0.261 144 E C -1.712 174.648 176.600 -0.401 0.000 0.879 144 E CA -0.621 55.601 56.400 -0.297 0.000 0.756 144 E CB 1.838 31.442 29.700 -0.159 0.000 1.152 144 E HN 0.302 nan 8.360 nan 0.000 0.416 145 Y N 1.298 121.590 120.300 -0.013 0.000 2.335 145 Y HA 0.352 4.901 4.550 -0.002 0.000 0.338 145 Y C 0.503 176.395 175.900 -0.013 0.000 0.977 145 Y CA -0.663 57.429 58.100 -0.013 0.000 1.114 145 Y CB 1.934 40.386 38.460 -0.014 0.000 1.182 145 Y HN 0.370 nan 8.280 nan 0.000 0.463 146 T N -1.566 113.070 114.554 0.136 0.000 2.903 146 T HA 0.591 4.964 4.350 0.038 0.000 0.299 146 T C 0.482 175.216 174.700 0.057 0.000 1.093 146 T CA -0.620 61.522 62.100 0.069 0.000 1.002 146 T CB 1.651 70.538 68.868 0.032 0.000 1.127 146 T HN 1.201 nan 8.240 nan 0.000 0.488 147 G N 1.548 110.369 108.800 0.035 0.000 2.273 147 G HA2 -0.193 3.789 3.960 0.038 0.000 0.280 147 G HA3 -0.193 3.789 3.960 0.038 0.000 0.280 147 G C 0.023 174.936 174.900 0.022 0.000 1.047 147 G CA 0.171 45.285 45.100 0.023 0.000 0.869 147 G HN 1.016 nan 8.290 nan 0.000 0.502 148 I N -0.291 120.292 120.570 0.022 0.000 2.638 148 I HA 0.370 4.563 4.170 0.038 0.000 0.286 148 I C 0.637 176.752 176.117 -0.004 0.000 1.088 148 I CA -0.300 61.004 61.300 0.007 0.000 1.397 148 I CB 0.834 38.832 38.000 -0.004 0.000 1.414 148 I HN -0.088 nan 8.210 nan 0.000 0.566 149 K N 2.408 122.801 120.400 -0.012 0.000 2.316 149 K HA 0.329 4.671 4.320 0.038 0.000 0.234 149 K C 0.925 177.514 176.600 -0.019 0.000 1.054 149 K CA -0.575 55.705 56.287 -0.012 0.000 0.879 149 K CB 1.164 33.658 32.500 -0.010 0.000 1.252 149 K HN 0.617 nan 8.250 nan 0.000 0.471 150 S N -0.011 115.679 115.700 -0.016 0.000 2.419 150 S HA -0.162 4.331 4.470 0.038 0.000 0.233 150 S C 0.948 175.535 174.600 -0.022 0.000 1.016 150 S CA 1.707 59.897 58.200 -0.018 0.000 0.974 150 S CB -0.316 62.876 63.200 -0.013 0.000 0.786 150 S HN 0.632 nan 8.310 nan 0.000 0.492 151 D N 0.318 120.705 120.400 -0.022 0.000 2.340 151 D HA 0.204 4.866 4.640 0.038 0.000 0.220 151 D C 1.391 177.669 176.300 -0.036 0.000 1.039 151 D CA 0.662 54.647 54.000 -0.026 0.000 0.866 151 D CB -0.631 40.157 40.800 -0.021 0.000 0.913 151 D HN 0.666 nan 8.370 nan 0.000 0.523 152 G N 0.470 109.244 108.800 -0.043 0.000 2.141 152 G HA2 -0.253 3.730 3.960 0.038 0.000 0.242 152 G HA3 -0.253 3.730 3.960 0.038 0.000 0.242 152 G C 0.249 175.110 174.900 -0.064 0.000 0.982 152 G CA 0.354 45.415 45.100 -0.065 0.000 0.662 152 G HN 0.794 nan 8.290 nan 0.000 0.527 153 S N -0.528 115.150 115.700 -0.038 0.000 2.585 153 S HA 0.940 5.432 4.470 0.038 0.000 0.277 153 S C 0.529 175.125 174.600 -0.006 0.000 1.241 153 S CA 0.575 58.761 58.200 -0.023 0.000 1.041 153 S CB 2.705 65.897 63.200 -0.013 0.000 0.987 153 S HN 2.037 nan 8.310 nan 0.000 0.512 154 G N 1.339 110.149 108.800 0.017 0.000 2.428 154 G HA2 0.427 4.410 3.960 0.038 0.000 0.305 154 G HA3 0.427 4.410 3.960 0.038 0.000 0.305 154 G C -1.879 173.061 174.900 0.067 0.000 1.260 154 G CA -0.916 44.209 45.100 0.042 0.000 0.853 154 G HN 0.621 nan 8.290 nan 0.000 0.480 155 K N 0.005 120.452 120.400 0.079 0.000 2.123 155 K HA 0.819 5.162 4.320 0.038 0.000 0.259 155 K C -0.274 176.393 176.600 0.112 0.000 0.960 155 K CA -0.344 55.985 56.287 0.069 0.000 0.872 155 K CB 1.841 34.362 32.500 0.036 0.000 1.079 155 K HN 0.953 nan 8.250 nan 0.000 0.440 156 A N 1.816 124.677 122.820 0.068 0.000 2.435 156 A HA 0.645 4.988 4.320 0.038 0.000 0.304 156 A C -1.062 176.466 177.584 -0.093 0.000 1.064 156 A CA -0.676 51.345 52.037 -0.027 0.000 0.727 156 A CB 1.441 20.487 19.000 0.077 0.000 1.284 156 A HN 0.630 nan 8.150 nan 0.000 0.415 157 K N 1.588 121.870 120.400 -0.197 0.000 2.535 157 K HA 0.425 4.767 4.320 0.038 0.000 0.250 157 K C -1.387 175.104 176.600 -0.180 0.000 0.948 157 K CA -0.220 55.986 56.287 -0.134 0.000 0.796 157 K CB 1.804 34.244 32.500 -0.100 0.000 1.216 157 K HN 0.791 nan 8.250 nan 0.000 0.432 158 E N 3.279 123.409 120.200 -0.117 0.000 2.166 158 E HA 0.308 4.681 4.350 0.038 0.000 0.275 158 E C -1.347 175.188 176.600 -0.108 0.000 0.941 158 E CA -0.887 55.444 56.400 -0.115 0.000 0.784 158 E CB 1.698 31.357 29.700 -0.069 0.000 1.115 158 E HN 0.311 nan 8.360 nan 0.000 0.399 159 V N 6.433 126.270 119.914 -0.128 0.000 2.313 159 V HA 0.238 4.380 4.120 0.038 0.000 0.278 159 V C -0.241 175.738 176.094 -0.191 0.000 1.017 159 V CA -0.681 61.536 62.300 -0.140 0.000 0.823 159 V CB 0.622 32.382 31.823 -0.104 0.000 1.010 159 V HN 0.628 nan 8.190 nan 0.000 0.443 160 L N 3.213 124.240 121.223 -0.328 0.000 2.376 160 L HA 0.536 4.899 4.340 0.038 0.000 0.267 160 L C 0.488 177.134 176.870 -0.372 0.000 1.035 160 L CA -0.727 53.851 54.840 -0.436 0.000 0.800 160 L CB 0.995 42.527 42.059 -0.878 0.000 1.290 160 L HN 0.520 nan 8.230 nan 0.000 0.462 161 K N 0.124 120.355 120.400 -0.281 0.000 2.363 161 K HA 0.349 4.692 4.320 0.038 0.000 0.289 161 K C 0.659 177.184 176.600 -0.125 0.000 1.063 161 K CA 0.902 57.099 56.287 -0.150 0.000 0.967 161 K CB -0.088 32.369 32.500 -0.071 0.000 0.987 161 K HN 0.807 nan 8.250 nan 0.000 0.473 162 G N 3.359 112.125 108.800 -0.057 0.000 2.259 162 G HA2 -0.260 3.722 3.960 0.038 0.000 0.217 162 G HA3 -0.260 3.722 3.960 0.038 0.000 0.217 162 G C -0.769 174.249 174.900 0.196 0.000 1.001 162 G CA 0.338 45.495 45.100 0.096 0.000 0.627 162 G HN 0.750 nan 8.290 nan 0.000 0.501 163 Y N -1.789 118.506 120.300 -0.007 0.000 2.713 163 Y HA 0.717 5.294 4.550 0.045 0.000 0.335 163 Y C -0.555 175.342 175.900 -0.006 0.000 1.222 163 Y CA -1.176 56.921 58.100 -0.006 0.000 1.061 163 Y CB 0.922 39.380 38.460 -0.003 0.000 1.314 163 Y HN 1.222 nan 8.280 nan 0.000 0.453 164 V N 0.499 120.500 119.914 0.144 0.000 2.914 164 V HA 0.838 4.980 4.120 0.038 0.000 0.314 164 V C -1.551 174.625 176.094 0.137 0.000 1.084 164 V CA -1.224 61.101 62.300 0.042 0.000 0.963 164 V CB 1.876 33.698 31.823 -0.003 0.000 1.025 164 V HN 0.899 nan 8.190 nan 0.000 0.432 165 L N 3.139 124.412 121.223 0.083 0.000 2.341 165 L HA 0.711 5.074 4.340 0.038 0.000 0.278 165 L C -0.198 176.689 176.870 0.028 0.000 1.005 165 L CA -0.538 54.355 54.840 0.089 0.000 0.818 165 L CB 1.953 44.080 42.059 0.113 0.000 1.259 165 L HN 0.689 nan 8.230 nan 0.000 0.418 166 E N 1.601 121.816 120.200 0.026 0.000 2.221 166 E HA 0.798 5.171 4.350 0.038 0.000 0.268 166 E C -0.129 176.476 176.600 0.009 0.000 0.933 166 E CA -0.398 56.006 56.400 0.007 0.000 0.809 166 E CB 2.842 32.548 29.700 0.010 0.000 1.190 166 E HN 0.801 nan 8.360 nan 0.000 0.406 167 G N 0.453 109.256 108.800 0.005 0.000 2.474 167 G HA2 0.374 4.357 3.960 0.038 0.000 0.234 167 G HA3 0.374 4.357 3.960 0.038 0.000 0.234 167 G C -1.004 173.911 174.900 0.025 0.000 1.204 167 G CA -0.049 45.059 45.100 0.013 0.000 0.939 167 G HN 0.549 nan 8.290 nan 0.000 0.491 168 T N -2.060 112.516 114.554 0.036 0.000 2.901 168 T HA 0.725 5.097 4.350 0.038 0.000 0.293 168 T C -1.400 173.348 174.700 0.080 0.000 1.084 168 T CA -0.648 61.482 62.100 0.050 0.000 1.008 168 T CB 2.115 70.999 68.868 0.027 0.000 1.170 168 T HN 1.312 nan 8.240 nan 0.000 0.509 169 L N 1.863 123.136 121.223 0.084 0.000 2.362 169 L HA 0.802 5.165 4.340 0.038 0.000 0.275 169 L C 0.021 176.891 176.870 0.001 0.000 0.998 169 L CA 0.042 54.920 54.840 0.064 0.000 0.820 169 L CB 1.915 44.021 42.059 0.078 0.000 1.270 169 L HN 1.205 nan 8.230 nan 0.000 0.415 170 T N 1.058 115.597 114.554 -0.025 0.000 2.883 170 T HA 0.707 5.080 4.350 0.038 0.000 0.284 170 T C 0.927 175.589 174.700 -0.064 0.000 1.041 170 T CA -0.211 61.866 62.100 -0.038 0.000 1.007 170 T CB 1.220 70.071 68.868 -0.028 0.000 1.220 170 T HN 0.668 nan 8.240 nan 0.000 0.552 171 A N 0.365 123.150 122.820 -0.057 0.000 1.969 171 A HA -0.053 4.290 4.320 0.038 0.000 0.218 171 A C 2.202 179.751 177.584 -0.058 0.000 1.169 171 A CA 1.489 53.487 52.037 -0.064 0.000 0.635 171 A CB -0.917 18.053 19.000 -0.050 0.000 0.810 171 A HN 0.931 nan 8.150 nan 0.000 0.445 172 E N 0.478 120.650 120.200 -0.046 0.000 2.076 172 E HA -0.063 4.310 4.350 0.038 0.000 0.190 172 E C 0.571 177.144 176.600 -0.044 0.000 0.979 172 E CA 1.199 57.574 56.400 -0.041 0.000 0.807 172 E CB -0.313 29.367 29.700 -0.033 0.000 0.761 172 E HN 0.769 nan 8.360 nan 0.000 0.454 173 K N -0.339 120.035 120.400 -0.043 0.000 2.615 173 K HA 0.356 4.699 4.320 0.038 0.000 0.291 173 K C -1.312 175.280 176.600 -0.014 0.000 1.017 173 K CA -0.758 55.508 56.287 -0.035 0.000 0.882 173 K CB 1.448 33.922 32.500 -0.042 0.000 1.522 173 K HN -0.228 nan 8.250 nan 0.000 0.412 174 T N 1.415 115.981 114.554 0.020 0.000 2.837 174 T HA 0.404 4.777 4.350 0.038 0.000 0.285 174 T C -0.852 173.861 174.700 0.022 0.000 0.984 174 T CA -0.225 61.925 62.100 0.083 0.000 1.049 174 T CB 1.207 70.195 68.868 0.199 0.000 0.947 174 T HN 0.491 nan 8.240 nan 0.000 0.472 175 T N 4.157 118.722 114.554 0.020 0.000 2.864 175 T HA 0.480 4.853 4.350 0.038 0.000 0.299 175 T C -0.423 174.273 174.700 -0.006 0.000 1.011 175 T CA -0.573 61.517 62.100 -0.017 0.000 0.975 175 T CB 0.369 69.221 68.868 -0.026 0.000 0.962 175 T HN 0.328 nan 8.240 nan 0.000 0.448 176 L N 3.265 124.478 121.223 -0.017 0.000 2.295 176 L HA 0.791 5.153 4.340 0.038 0.000 0.285 176 L C -0.457 176.412 176.870 -0.001 0.000 1.035 176 L CA -1.103 53.737 54.840 -0.001 0.000 0.806 176 L CB 1.568 43.633 42.059 0.010 0.000 1.214 176 L HN 0.297 nan 8.230 nan 0.000 0.426 177 V N 3.591 123.512 119.914 0.011 0.000 2.604 177 V HA 0.525 4.668 4.120 0.038 0.000 0.305 177 V C -0.298 175.811 176.094 0.024 0.000 1.043 177 V CA -0.661 61.645 62.300 0.010 0.000 0.888 177 V CB 2.471 34.296 31.823 0.004 0.000 0.995 177 V HN 0.436 nan 8.190 nan 0.000 0.429 178 V N 4.452 124.382 119.914 0.027 0.000 2.531 178 V HA 0.514 4.657 4.120 0.038 0.000 0.301 178 V C -0.244 175.861 176.094 0.018 0.000 1.034 178 V CA -0.922 61.393 62.300 0.026 0.000 0.865 178 V CB 1.816 33.659 31.823 0.033 0.000 0.995 178 V HN 0.825 nan 8.190 nan 0.000 0.424 179 K N 3.023 123.430 120.400 0.012 0.000 2.207 179 K HA 0.769 5.111 4.320 0.038 0.000 0.255 179 K C -0.875 175.729 176.600 0.006 0.000 0.941 179 K CA -0.752 55.540 56.287 0.009 0.000 0.825 179 K CB 2.313 34.818 32.500 0.007 0.000 1.119 179 K HN 0.713 nan 8.250 nan 0.000 0.430 180 E N 1.315 121.519 120.200 0.006 0.000 2.334 180 E HA 0.324 4.697 4.350 0.038 0.000 0.280 180 E C 0.026 176.629 176.600 0.005 0.000 0.899 180 E CA 0.294 56.696 56.400 0.004 0.000 0.813 180 E CB 0.852 30.554 29.700 0.003 0.000 1.318 180 E HN 0.700 nan 8.360 nan 0.000 0.399 181 G N 3.315 112.117 108.800 0.003 0.000 2.596 181 G HA2 -0.400 3.583 3.960 0.038 0.000 0.304 181 G HA3 -0.400 3.583 3.960 0.038 0.000 0.304 181 G C 0.927 175.829 174.900 0.004 0.000 1.189 181 G CA 0.915 46.017 45.100 0.003 0.000 0.986 181 G HN 1.149 nan 8.290 nan 0.000 0.548 182 T N -1.264 113.293 114.554 0.004 0.000 3.086 182 T HA 0.525 4.898 4.350 0.038 0.000 0.250 182 T C 0.691 175.394 174.700 0.005 0.000 1.074 182 T CA 0.783 62.885 62.100 0.004 0.000 0.988 182 T CB 0.398 69.268 68.868 0.003 0.000 0.988 182 T HN 0.894 nan 8.240 nan 0.000 0.530 183 V N 2.446 122.364 119.914 0.007 0.000 2.439 183 V HA 0.431 4.573 4.120 0.038 0.000 0.282 183 V C 0.057 176.157 176.094 0.010 0.000 1.039 183 V CA -0.499 61.807 62.300 0.010 0.000 0.913 183 V CB 1.324 33.156 31.823 0.015 0.000 0.983 183 V HN 0.376 nan 8.190 nan 0.000 0.460 184 T N 6.264 120.824 114.554 0.009 0.000 2.809 184 T HA 0.456 4.829 4.350 0.038 0.000 0.296 184 T C -0.514 174.191 174.700 0.009 0.000 1.015 184 T CA -0.281 61.823 62.100 0.007 0.000 0.954 184 T CB 1.094 69.962 68.868 0.000 0.000 0.950 184 T HN 0.410 nan 8.240 nan 0.000 0.450 185 L N 3.927 125.161 121.223 0.018 0.000 2.281 185 L HA 0.529 4.891 4.340 0.038 0.000 0.285 185 L C -0.234 176.633 176.870 -0.006 0.000 1.074 185 L CA 0.296 55.149 54.840 0.022 0.000 0.817 185 L CB 0.721 42.819 42.059 0.065 0.000 1.168 185 L HN 0.535 nan 8.230 nan 0.000 0.434 186 S N 5.162 120.830 115.700 -0.052 0.000 2.530 186 S HA 0.388 4.881 4.470 0.038 0.000 0.322 186 S C -0.579 173.915 174.600 -0.178 0.000 1.085 186 S CA -0.751 57.397 58.200 -0.087 0.000 1.096 186 S CB 1.010 64.158 63.200 -0.087 0.000 0.988 186 S HN 0.569 nan 8.310 nan 0.000 0.466 187 K N 3.768 124.069 120.400 -0.165 0.000 2.253 187 K HA 0.234 4.577 4.320 0.038 0.000 0.277 187 K C -0.923 175.548 176.600 -0.214 0.000 1.053 187 K CA -0.470 55.650 56.287 -0.279 0.000 0.892 187 K CB 0.288 32.667 32.500 -0.201 0.000 1.102 187 K HN 0.461 nan 8.250 nan 0.000 0.469 188 N N 5.027 123.555 118.700 -0.287 0.000 2.430 188 N HA 0.357 5.120 4.740 0.038 0.000 0.292 188 N C -0.700 174.710 175.510 -0.166 0.000 1.051 188 N CA -0.359 52.575 53.050 -0.194 0.000 0.917 188 N CB 1.455 39.816 38.487 -0.211 0.000 1.164 188 N HN 0.529 nan 8.380 nan 0.000 0.484 189 I N 1.166 121.690 120.570 -0.078 0.000 2.410 189 I HA 0.127 4.320 4.170 0.038 0.000 0.286 189 I C 0.803 176.908 176.117 -0.020 0.000 1.009 189 I CA -0.664 60.615 61.300 -0.036 0.000 1.111 189 I CB 1.465 39.477 38.000 0.020 0.000 1.262 189 I HN 0.444 nan 8.210 nan 0.000 0.443 190 S N 4.969 120.652 115.700 -0.027 0.000 2.596 190 S HA 0.149 4.642 4.470 0.038 0.000 0.260 190 S C 1.093 175.685 174.600 -0.014 0.000 1.336 190 S CA -0.319 57.867 58.200 -0.023 0.000 0.993 190 S CB 1.345 64.534 63.200 -0.017 0.000 0.923 190 S HN 0.750 nan 8.310 nan 0.000 0.567 191 K N 0.574 120.959 120.400 -0.024 0.000 2.097 191 K HA -0.116 4.226 4.320 0.038 0.000 0.206 191 K C 2.266 178.857 176.600 -0.016 0.000 1.049 191 K CA 1.507 57.775 56.287 -0.033 0.000 0.933 191 K CB -0.581 31.895 32.500 -0.041 0.000 0.717 191 K HN 0.822 nan 8.250 nan 0.000 0.442 192 S N -0.992 114.704 115.700 -0.006 0.000 2.537 192 S HA -0.010 4.483 4.470 0.038 0.000 0.240 192 S C 1.337 175.946 174.600 0.015 0.000 0.981 192 S CA 0.891 59.093 58.200 0.004 0.000 0.948 192 S CB -0.111 63.094 63.200 0.008 0.000 0.759 192 S HN 0.547 nan 8.310 nan 0.000 0.531 193 G N 0.320 109.131 108.800 0.018 0.000 2.176 193 G HA2 -0.202 3.781 3.960 0.038 0.000 0.232 193 G HA3 -0.202 3.781 3.960 0.038 0.000 0.232 193 G C -0.302 174.617 174.900 0.033 0.000 0.986 193 G CA -0.041 45.078 45.100 0.032 0.000 0.643 193 G HN 0.597 nan 8.290 nan 0.000 0.522 194 E N 0.181 120.397 120.200 0.026 0.000 2.331 194 E HA 0.458 4.831 4.350 0.038 0.000 0.272 194 E C 0.018 176.622 176.600 0.007 0.000 1.036 194 E CA -0.507 55.913 56.400 0.035 0.000 0.864 194 E CB 2.158 31.884 29.700 0.043 0.000 1.035 194 E HN 0.107 nan 8.360 nan 0.000 0.408 195 V N 2.797 122.724 119.914 0.022 0.000 2.407 195 V HA 0.212 4.354 4.120 0.038 0.000 0.278 195 V C 0.243 176.214 176.094 -0.205 0.000 1.037 195 V CA -0.301 61.952 62.300 -0.079 0.000 0.900 195 V CB 1.152 32.962 31.823 -0.023 0.000 0.983 195 V HN 0.733 nan 8.190 nan 0.000 0.459 196 S N 4.677 120.077 115.700 -0.499 0.000 2.599 196 S HA 0.906 5.398 4.470 0.038 0.000 0.294 196 S C -1.062 172.761 174.600 -1.294 0.000 1.094 196 S CA -0.624 56.918 58.200 -1.098 0.000 0.931 196 S CB 2.222 65.031 63.200 -0.652 0.000 1.093 196 S HN 0.431 nan 8.310 nan 0.000 0.488 197 V N 1.988 120.814 119.914 -1.813 0.000 2.925 197 V HA 0.742 4.885 4.120 0.038 0.000 0.311 197 V C -0.763 175.026 176.094 -0.508 0.000 1.104 197 V CA -0.760 60.924 62.300 -1.027 0.000 0.954 197 V CB 1.753 32.903 31.823 -1.122 0.000 1.022 197 V HN 1.121 nan 8.190 nan 0.000 0.427 198 E N 3.269 123.309 120.200 -0.266 0.000 2.408 198 E HA 0.799 5.171 4.350 0.038 0.000 0.275 198 E C -1.791 174.784 176.600 -0.040 0.000 0.935 198 E CA -0.936 55.407 56.400 -0.096 0.000 0.775 198 E CB 3.171 32.813 29.700 -0.098 0.000 1.277 198 E HN 0.536 nan 8.360 nan 0.000 0.455 199 L N 1.785 123.013 121.223 0.007 0.000 2.385 199 L HA 0.574 4.936 4.340 0.038 0.000 0.273 199 L C -1.846 175.031 176.870 0.012 0.000 0.990 199 L CA -0.596 54.256 54.840 0.019 0.000 0.821 199 L CB 1.795 43.883 42.059 0.049 0.000 1.279 199 L HN 0.689 nan 8.230 nan 0.000 0.412 200 N N 2.372 121.076 118.700 0.006 0.000 2.258 200 N HA 0.500 5.263 4.740 0.038 0.000 0.299 200 N C -1.917 173.597 175.510 0.006 0.000 1.047 200 N CA -0.791 52.261 53.050 0.005 0.000 0.814 200 N CB 1.956 40.441 38.487 -0.002 0.000 1.413 200 N HN 0.414 nan 8.380 nan 0.000 0.478 201 D N -0.152 120.252 120.400 0.007 0.000 2.757 201 D HA 0.224 4.886 4.640 0.038 0.000 0.249 201 D C -0.052 176.251 176.300 0.004 0.000 1.168 201 D CA -0.636 53.368 54.000 0.006 0.000 0.870 201 D CB 1.320 42.125 40.800 0.008 0.000 1.411 201 D HN 0.560 nan 8.370 nan 0.000 0.525 202 T N 0.263 114.819 114.554 0.003 0.000 3.188 202 T HA 0.080 4.452 4.350 0.038 0.000 0.250 202 T C 0.567 175.268 174.700 0.002 0.000 1.077 202 T CA -0.605 61.496 62.100 0.002 0.000 0.967 202 T CB -0.124 68.745 68.868 0.001 0.000 1.006 202 T HN 0.283 nan 8.240 nan 0.000 0.552 203 D N 2.405 122.807 120.400 0.002 0.000 2.488 203 D HA -0.024 4.639 4.640 0.038 0.000 0.238 203 D C 1.329 177.630 176.300 0.001 0.000 1.138 203 D CA 0.452 54.454 54.000 0.002 0.000 0.873 203 D CB 1.387 42.189 40.800 0.003 0.000 1.183 203 D HN 0.415 nan 8.370 nan 0.000 0.458 204 S N 1.857 117.557 115.700 0.001 0.000 2.527 204 S HA -0.018 4.474 4.470 0.038 0.000 0.222 204 S C 1.242 175.843 174.600 0.000 0.000 0.985 204 S CA 0.053 58.254 58.200 0.001 0.000 0.921 204 S CB 0.276 63.477 63.200 0.001 0.000 0.772 204 S HN 0.323 nan 8.310 nan 0.000 0.529 205 S N 0.439 116.140 115.700 0.001 0.000 2.337 205 S HA 0.798 5.291 4.470 0.038 0.000 0.258 205 S C 0.818 175.418 174.600 -0.000 0.000 1.178 205 S CA 0.075 58.276 58.200 0.000 0.000 1.023 205 S CB 1.036 64.237 63.200 0.000 0.000 1.136 205 S HN 0.794 nan 8.310 nan 0.000 0.458 206 A N -1.432 121.387 122.820 -0.001 0.000 2.461 206 A HA 0.564 4.907 4.320 0.038 0.000 0.149 206 A C 1.510 179.092 177.584 -0.002 0.000 1.814 206 A CA 0.876 52.912 52.037 -0.002 0.000 1.337 206 A CB -1.205 17.794 19.000 -0.002 0.000 1.556 206 A HN 0.957 nan 8.150 nan 0.000 0.392 207 A N 0.556 123.375 122.820 -0.002 0.000 2.019 207 A HA 0.035 4.378 4.320 0.038 0.000 0.219 207 A C 2.067 179.650 177.584 -0.001 0.000 1.164 207 A CA 2.744 54.780 52.037 -0.002 0.000 0.644 207 A CB -0.685 18.315 19.000 -0.001 0.000 0.805 207 A HN 1.121 nan 8.150 nan 0.000 0.449 208 T N -3.794 110.759 114.554 -0.000 0.000 2.959 208 T HA 0.219 4.592 4.350 0.038 0.000 0.254 208 T C 0.641 175.342 174.700 0.002 0.000 1.003 208 T CA 0.234 62.335 62.100 0.001 0.000 0.950 208 T CB -0.284 68.585 68.868 0.002 0.000 1.090 208 T HN 0.337 nan 8.240 nan 0.000 0.503 209 K N 2.378 122.778 120.400 0.001 0.000 2.447 209 K HA 0.172 4.514 4.320 0.038 0.000 0.281 209 K C -0.837 175.765 176.600 0.002 0.000 1.031 209 K CA -0.093 56.195 56.287 0.002 0.000 1.019 209 K CB 0.322 32.823 32.500 0.001 0.000 0.918 209 K HN 0.008 nan 8.250 nan 0.000 0.476 210 K N 2.490 122.894 120.400 0.006 0.000 2.174 210 K HA 0.248 4.591 4.320 0.038 0.000 0.275 210 K C -0.517 176.089 176.600 0.011 0.000 1.015 210 K CA -0.329 55.964 56.287 0.009 0.000 0.933 210 K CB 1.791 34.301 32.500 0.017 0.000 1.025 210 K HN 0.795 nan 8.250 nan 0.000 0.463 211 T N -1.526 113.035 114.554 0.011 0.000 2.865 211 T HA 0.891 5.263 4.350 0.038 0.000 0.294 211 T C -1.006 173.709 174.700 0.025 0.000 1.119 211 T CA -1.101 61.008 62.100 0.016 0.000 1.007 211 T CB 1.954 70.827 68.868 0.009 0.000 1.225 211 T HN 0.506 nan 8.240 nan 0.000 0.515 212 A N 0.124 122.968 122.820 0.040 0.000 2.606 212 A HA 0.963 5.306 4.320 0.038 0.000 0.293 212 A C -1.040 176.592 177.584 0.080 0.000 1.082 212 A CA -0.717 51.359 52.037 0.064 0.000 0.685 212 A CB 1.289 20.348 19.000 0.098 0.000 1.284 212 A HN 1.762 nan 8.150 nan 0.000 0.408 213 A N 0.678 123.557 122.820 0.098 0.000 2.371 213 A HA 0.666 5.008 4.320 0.038 0.000 0.311 213 A C -0.910 176.791 177.584 0.195 0.000 1.068 213 A CA -0.343 51.767 52.037 0.122 0.000 0.744 213 A CB 0.913 19.951 19.000 0.064 0.000 1.239 213 A HN 1.302 nan 8.150 nan 0.000 0.435 214 W N 3.975 125.283 121.300 0.013 0.000 2.338 214 W HA 0.309 4.990 4.660 0.035 0.000 0.307 214 W C -0.885 175.647 176.519 0.021 0.000 1.167 214 W CA -0.396 56.958 57.345 0.015 0.000 1.208 214 W CB 0.972 30.423 29.460 -0.014 0.000 1.228 214 W HN 0.728 nan 8.180 nan 0.000 0.499 215 N N 3.321 121.577 118.700 -0.740 0.000 2.485 215 N HA 0.022 4.784 4.740 0.038 0.000 0.243 215 N C 0.966 175.813 175.510 -1.105 0.000 0.987 215 N CA 0.188 52.837 53.050 -0.669 0.000 0.940 215 N CB 1.494 39.756 38.487 -0.376 0.000 1.122 215 N HN 0.420 nan 8.380 nan 0.000 0.509 216 S N 1.772 117.066 115.700 -0.677 0.000 2.428 216 S HA -0.036 4.457 4.470 0.038 0.000 0.230 216 S C 1.937 176.443 174.600 -0.157 0.000 1.014 216 S CA 0.880 58.933 58.200 -0.246 0.000 0.957 216 S CB -0.520 62.747 63.200 0.112 0.000 0.784 216 S HN 0.512 nan 8.310 nan 0.000 0.499 217 G N 2.286 110.987 108.800 -0.165 0.000 2.553 217 G HA2 -0.249 3.734 3.960 0.038 0.000 0.218 217 G HA3 -0.249 3.734 3.960 0.038 0.000 0.218 217 G C 1.586 176.421 174.900 -0.107 0.000 1.195 217 G CA 1.818 46.857 45.100 -0.102 0.000 0.779 217 G HN 0.778 nan 8.290 nan 0.000 0.577 218 T N -4.079 110.369 114.554 -0.178 0.000 3.044 218 T HA 0.432 4.805 4.350 0.038 0.000 0.260 218 T C 1.001 175.602 174.700 -0.164 0.000 1.019 218 T CA 0.988 63.007 62.100 -0.136 0.000 0.921 218 T CB 0.379 69.173 68.868 -0.124 0.000 1.053 218 T HN 0.631 nan 8.240 nan 0.000 0.533 219 S N 0.693 116.201 115.700 -0.319 0.000 3.748 219 S HA -0.133 4.360 4.470 0.038 0.000 0.329 219 S C -0.094 174.307 174.600 -0.332 0.000 1.104 219 S CA 0.776 58.815 58.200 -0.268 0.000 0.954 219 S CB -1.865 61.421 63.200 0.144 0.000 0.910 219 S HN 0.826 nan 8.310 nan 0.000 0.494 220 T N 2.058 116.169 114.554 -0.739 0.000 2.812 220 T HA 0.572 4.944 4.350 0.038 0.000 0.282 220 T C -0.518 174.053 174.700 -0.216 0.000 0.990 220 T CA -0.480 61.462 62.100 -0.265 0.000 0.960 220 T CB 1.536 70.320 68.868 -0.140 0.000 0.948 220 T HN 0.351 nan 8.240 nan 0.000 0.438 221 L N 4.023 125.443 121.223 0.328 0.000 2.255 221 L HA 0.453 4.815 4.340 0.038 0.000 0.289 221 L C 0.003 177.017 176.870 0.240 0.000 1.046 221 L CA 0.120 55.209 54.840 0.415 0.000 0.816 221 L CB 0.667 43.079 42.059 0.588 0.000 1.197 221 L HN 0.580 nan 8.230 nan 0.000 0.427 222 T N 6.638 121.285 114.554 0.156 0.000 2.743 222 T HA 0.469 4.841 4.350 0.038 0.000 0.293 222 T C 0.236 174.984 174.700 0.079 0.000 0.945 222 T CA -0.057 62.117 62.100 0.123 0.000 1.030 222 T CB 0.164 69.074 68.868 0.071 0.000 0.912 222 T HN 0.377 nan 8.240 nan 0.000 0.483 223 I N 3.036 123.652 120.570 0.076 0.000 2.396 223 I HA 0.311 4.503 4.170 0.038 0.000 0.292 223 I C 0.650 176.749 176.117 -0.030 0.000 0.999 223 I CA -0.383 60.941 61.300 0.041 0.000 1.310 223 I CB 1.310 39.349 38.000 0.065 0.000 1.404 223 I HN 0.472 nan 8.210 nan 0.000 0.496 224 T N 5.393 119.927 114.554 -0.033 0.000 2.863 224 T HA 0.639 5.012 4.350 0.038 0.000 0.285 224 T C -0.652 174.029 174.700 -0.031 0.000 1.009 224 T CA -0.473 61.590 62.100 -0.061 0.000 0.989 224 T CB 2.101 70.930 68.868 -0.065 0.000 1.004 224 T HN 0.234 nan 8.240 nan 0.000 0.455 225 V N 3.397 123.291 119.914 -0.034 0.000 2.733 225 V HA 0.465 4.607 4.120 0.038 0.000 0.306 225 V C 0.193 176.274 176.094 -0.021 0.000 1.084 225 V CA -1.084 61.205 62.300 -0.018 0.000 0.905 225 V CB 1.579 33.397 31.823 -0.009 0.000 1.010 225 V HN 1.008 nan 8.190 nan 0.000 0.424 226 N N 3.496 122.186 118.700 -0.015 0.000 2.725 226 N HA -0.246 4.517 4.740 0.038 0.000 0.251 226 N C 0.551 176.049 175.510 -0.020 0.000 1.031 226 N CA 1.208 54.250 53.050 -0.014 0.000 0.720 226 N CB -0.837 37.645 38.487 -0.010 0.000 0.930 226 N HN 1.224 nan 8.380 nan 0.000 0.543 227 S N -3.255 112.429 115.700 -0.026 0.000 3.382 227 S HA -0.267 4.226 4.470 0.038 0.000 0.293 227 S C -0.123 174.449 174.600 -0.047 0.000 1.262 227 S CA 1.470 59.650 58.200 -0.032 0.000 0.969 227 S CB -1.342 61.844 63.200 -0.022 0.000 1.136 227 S HN 0.766 nan 8.310 nan 0.000 0.635 228 K N 1.076 121.441 120.400 -0.058 0.000 2.471 228 K HA 0.438 4.780 4.320 0.038 0.000 0.252 228 K C -0.459 176.058 176.600 -0.139 0.000 0.938 228 K CA -0.674 55.563 56.287 -0.084 0.000 0.796 228 K CB 1.459 33.929 32.500 -0.051 0.000 1.161 228 K HN 0.109 nan 8.250 nan 0.000 0.425 229 K N 1.192 121.433 120.400 -0.264 0.000 2.484 229 K HA -0.038 4.305 4.320 0.038 0.000 0.280 229 K C 0.729 177.128 176.600 -0.335 0.000 1.013 229 K CA 0.528 56.524 56.287 -0.484 0.000 1.029 229 K CB 0.470 32.278 32.500 -1.154 0.000 0.902 229 K HN 0.800 nan 8.250 nan 0.000 0.481 230 T N 0.099 114.558 114.554 -0.159 0.000 3.026 230 T HA 0.118 4.491 4.350 0.038 0.000 0.245 230 T C 0.089 174.926 174.700 0.229 0.000 1.004 230 T CA -0.090 62.038 62.100 0.046 0.000 1.069 230 T CB 0.380 69.265 68.868 0.029 0.000 1.005 230 T HN 0.465 nan 8.240 nan 0.000 0.472 231 K N 0.842 121.386 120.400 0.240 0.000 2.562 231 K HA 0.519 4.862 4.320 0.038 0.000 0.267 231 K C -2.322 174.469 176.600 0.317 0.000 0.938 231 K CA -0.869 55.598 56.287 0.300 0.000 0.840 231 K CB 2.026 34.611 32.500 0.142 0.000 1.390 231 K HN -0.074 nan 8.250 nan 0.000 0.428 232 D N 2.068 122.630 120.400 0.270 0.000 2.233 232 D HA 0.332 4.994 4.640 0.038 0.000 0.240 232 D C -0.731 175.629 176.300 0.100 0.000 1.074 232 D CA -0.255 53.856 54.000 0.185 0.000 0.838 232 D CB 1.106 41.969 40.800 0.106 0.000 1.124 232 D HN 0.260 nan 8.370 nan 0.000 0.475 233 L N 2.551 123.855 121.223 0.134 0.000 2.276 233 L HA 0.368 4.731 4.340 0.038 0.000 0.286 233 L C -0.454 176.479 176.870 0.105 0.000 1.024 233 L CA -0.950 53.928 54.840 0.063 0.000 0.826 233 L CB 1.449 43.604 42.059 0.160 0.000 1.211 233 L HN -0.008 nan 8.230 nan 0.000 0.422 234 V N 3.599 123.491 119.914 -0.037 0.000 2.432 234 V HA 0.282 4.425 4.120 0.038 0.000 0.275 234 V C -0.259 175.784 176.094 -0.085 0.000 1.043 234 V CA -0.245 62.077 62.300 0.038 0.000 0.925 234 V CB 1.155 32.979 31.823 0.002 0.000 0.985 234 V HN 0.349 nan 8.190 nan 0.000 0.466 235 F N 3.338 123.405 119.950 0.194 0.000 2.313 235 F HA 0.375 4.921 4.527 0.031 0.000 0.369 235 F C 1.119 177.010 175.800 0.152 0.000 1.109 235 F CA -0.636 57.484 58.000 0.200 0.000 1.132 235 F CB 1.030 40.201 39.000 0.285 0.000 1.291 235 F HN 0.575 nan 8.300 nan 0.000 0.496 236 T N -1.551 113.108 114.554 0.175 0.000 2.899 236 T HA 0.125 4.498 4.350 0.038 0.000 0.295 236 T C 1.359 176.134 174.700 0.126 0.000 1.033 236 T CA -0.205 61.967 62.100 0.119 0.000 1.084 236 T CB 1.290 70.193 68.868 0.059 0.000 0.979 236 T HN 0.578 nan 8.240 nan 0.000 0.532 237 S N 1.086 116.843 115.700 0.095 0.000 2.465 237 S HA -0.119 4.373 4.470 0.038 0.000 0.241 237 S C 1.612 176.247 174.600 0.059 0.000 1.000 237 S CA 0.801 59.047 58.200 0.077 0.000 0.964 237 S CB -0.851 62.383 63.200 0.057 0.000 0.763 237 S HN 0.794 nan 8.310 nan 0.000 0.512 238 S N 1.599 117.330 115.700 0.052 0.000 2.605 238 S HA 0.259 4.751 4.470 0.038 0.000 0.217 238 S C 0.188 174.809 174.600 0.036 0.000 0.958 238 S CA -0.172 58.048 58.200 0.035 0.000 0.919 238 S CB -0.687 62.527 63.200 0.024 0.000 0.780 238 S HN 0.693 nan 8.310 nan 0.000 0.507 239 N N 1.238 119.974 118.700 0.060 0.000 2.776 239 N HA -0.145 4.618 4.740 0.038 0.000 0.249 239 N C -0.158 175.384 175.510 0.053 0.000 1.111 239 N CA 0.965 54.052 53.050 0.062 0.000 0.711 239 N CB -1.774 36.728 38.487 0.025 0.000 1.065 239 N HN 0.700 nan 8.380 nan 0.000 0.556 240 T N -2.404 112.188 114.554 0.063 0.000 2.940 240 T HA 0.807 5.179 4.350 0.038 0.000 0.288 240 T C -0.080 174.631 174.700 0.020 0.000 1.045 240 T CA -0.852 61.284 62.100 0.059 0.000 1.018 240 T CB 2.175 71.065 68.868 0.037 0.000 1.151 240 T HN 0.143 nan 8.240 nan 0.000 0.529 241 I N 1.973 122.529 120.570 -0.024 0.000 2.436 241 I HA 0.435 4.627 4.170 0.038 0.000 0.289 241 I C 0.364 176.383 176.117 -0.163 0.000 1.010 241 I CA -0.808 60.349 61.300 -0.237 0.000 1.098 241 I CB 2.270 40.062 38.000 -0.346 0.000 1.266 241 I HN 0.974 nan 8.210 nan 0.000 0.434 242 T N 3.110 117.558 114.554 -0.178 0.000 2.918 242 T HA 0.790 5.162 4.350 0.038 0.000 0.286 242 T C -0.573 174.057 174.700 -0.117 0.000 1.026 242 T CA -0.713 61.319 62.100 -0.113 0.000 1.031 242 T CB 2.045 70.872 68.868 -0.068 0.000 1.046 242 T HN 0.211 nan 8.240 nan 0.000 0.479 243 V N 2.184 122.050 119.914 -0.079 0.000 2.588 243 V HA 0.580 4.723 4.120 0.038 0.000 0.304 243 V C -0.446 175.624 176.094 -0.041 0.000 1.042 243 V CA -0.777 61.492 62.300 -0.053 0.000 0.877 243 V CB 1.533 33.327 31.823 -0.048 0.000 0.996 243 V HN 1.043 nan 8.190 nan 0.000 0.425 244 Q N 2.692 122.472 119.800 -0.034 0.000 2.347 244 Q HA 0.496 4.859 4.340 0.038 0.000 0.271 244 Q C -1.199 174.776 176.000 -0.041 0.000 1.064 244 Q CA -0.835 54.932 55.803 -0.060 0.000 0.800 244 Q CB 2.259 30.933 28.738 -0.108 0.000 1.304 244 Q HN 0.690 nan 8.270 nan 0.000 0.438 245 Q N 1.596 121.372 119.800 -0.041 0.000 2.260 245 Q HA 0.272 4.635 4.340 0.038 0.000 0.238 245 Q C -0.953 175.012 176.000 -0.058 0.000 0.948 245 Q CA 0.088 55.904 55.803 0.021 0.000 0.895 245 Q CB 0.581 29.335 28.738 0.026 0.000 1.218 245 Q HN 0.535 nan 8.270 nan 0.000 0.470 246 Y N 0.410 120.709 120.300 -0.001 0.000 2.458 246 Y HA 0.077 4.649 4.550 0.037 0.000 0.322 246 Y C 0.716 176.615 175.900 -0.002 0.000 1.259 246 Y CA -0.724 57.375 58.100 -0.001 0.000 1.302 246 Y CB 0.634 39.094 38.460 0.001 0.000 1.314 246 Y HN 0.607 nan 8.280 nan 0.000 0.509 247 D N -1.141 119.359 120.400 0.166 0.000 2.354 247 D HA -0.049 4.614 4.640 0.038 0.000 0.238 247 D C 0.849 177.207 176.300 0.097 0.000 1.250 247 D CA 0.264 54.323 54.000 0.098 0.000 0.911 247 D CB 0.459 41.302 40.800 0.072 0.000 1.163 247 D HN 0.489 nan 8.370 nan 0.000 0.456 248 S N -0.226 115.508 115.700 0.057 0.000 2.481 248 S HA -0.153 4.340 4.470 0.038 0.000 0.231 248 S C 1.367 175.986 174.600 0.032 0.000 0.996 248 S CA 0.440 58.664 58.200 0.040 0.000 0.942 248 S CB -0.484 62.732 63.200 0.026 0.000 0.768 248 S HN 0.475 nan 8.310 nan 0.000 0.520 249 N N 1.894 120.616 118.700 0.037 0.000 2.244 249 N HA 0.104 4.867 4.740 0.038 0.000 0.183 249 N C 1.219 176.738 175.510 0.016 0.000 1.016 249 N CA 1.117 54.182 53.050 0.026 0.000 0.866 249 N CB -0.670 37.836 38.487 0.033 0.000 0.980 249 N HN 0.627 nan 8.380 nan 0.000 0.430 250 G N -0.495 108.329 108.800 0.041 0.000 2.295 250 G HA2 -0.288 3.695 3.960 0.038 0.000 0.287 250 G HA3 -0.288 3.695 3.960 0.038 0.000 0.287 250 G C 0.836 175.723 174.900 -0.022 0.000 1.055 250 G CA 1.138 46.227 45.100 -0.017 0.000 0.922 250 G HN 0.517 nan 8.290 nan 0.000 0.503 251 T N -3.821 110.795 114.554 0.105 0.000 3.018 251 T HA 0.549 4.922 4.350 0.038 0.000 0.246 251 T C 1.141 175.977 174.700 0.228 0.000 1.026 251 T CA 1.360 63.525 62.100 0.109 0.000 1.081 251 T CB 0.465 69.371 68.868 0.063 0.000 0.970 251 T HN 1.808 nan 8.240 nan 0.000 0.475 252 S N 0.428 116.306 115.700 0.296 0.000 2.564 252 S HA 0.710 5.202 4.470 0.038 0.000 0.274 252 S C -0.881 173.713 174.600 -0.009 0.000 1.124 252 S CA -1.092 57.204 58.200 0.160 0.000 0.869 252 S CB 1.347 64.582 63.200 0.057 0.000 1.105 252 S HN 0.335 nan 8.310 nan 0.000 0.472 253 L N 2.240 123.281 121.223 -0.303 0.000 2.436 253 L HA 0.534 4.897 4.340 0.038 0.000 0.265 253 L C 0.741 177.483 176.870 -0.213 0.000 1.168 253 L CA -0.325 54.218 54.840 -0.494 0.000 0.815 253 L CB 0.560 42.336 42.059 -0.472 0.000 1.109 253 L HN 0.925 nan 8.230 nan 0.000 0.462 254 E N 1.015 121.112 120.200 -0.172 0.000 2.393 254 E HA 0.661 5.033 4.350 0.038 0.000 0.265 254 E C 0.258 176.809 176.600 -0.082 0.000 0.941 254 E CA -0.382 55.965 56.400 -0.088 0.000 0.801 254 E CB 1.682 31.355 29.700 -0.044 0.000 1.313 254 E HN 0.664 nan 8.360 nan 0.000 0.435 255 G N 1.016 109.784 108.800 -0.054 0.000 2.581 255 G HA2 -0.263 3.720 3.960 0.038 0.000 0.291 255 G HA3 -0.263 3.720 3.960 0.038 0.000 0.291 255 G C -0.214 174.653 174.900 -0.055 0.000 1.277 255 G CA 0.400 45.473 45.100 -0.046 0.000 0.959 255 G HN 1.306 nan 8.290 nan 0.000 0.554 256 S N -0.950 114.721 115.700 -0.049 0.000 2.599 256 S HA 0.850 5.342 4.470 0.038 0.000 0.287 256 S C 0.122 174.691 174.600 -0.051 0.000 1.105 256 S CA 0.284 58.453 58.200 -0.051 0.000 0.899 256 S CB 1.831 65.008 63.200 -0.039 0.000 1.100 256 S HN 2.359 nan 8.310 nan 0.000 0.482 257 A N 0.903 123.690 122.820 -0.054 0.000 2.483 257 A HA 0.583 4.925 4.320 0.038 0.000 0.238 257 A C -0.283 177.277 177.584 -0.041 0.000 1.070 257 A CA -0.374 51.633 52.037 -0.051 0.000 0.770 257 A CB -0.137 18.832 19.000 -0.051 0.000 1.008 257 A HN 0.925 nan 8.150 nan 0.000 0.497 258 V N 2.411 122.301 119.914 -0.042 0.000 2.588 258 V HA 0.270 4.412 4.120 0.038 0.000 0.304 258 V C 0.170 176.241 176.094 -0.039 0.000 1.042 258 V CA -0.628 61.651 62.300 -0.035 0.000 0.877 258 V CB 1.672 33.475 31.823 -0.033 0.000 0.996 258 V HN 1.043 nan 8.190 nan 0.000 0.425 259 E N 4.493 124.676 120.200 -0.028 0.000 2.290 259 E HA 0.206 4.578 4.350 0.038 0.000 0.277 259 E C -0.427 176.160 176.600 -0.021 0.000 1.035 259 E CA -0.680 55.708 56.400 -0.021 0.000 0.873 259 E CB 0.673 30.372 29.700 -0.002 0.000 1.029 259 E HN 0.438 nan 8.360 nan 0.000 0.419 260 I N 4.995 125.541 120.570 -0.040 0.000 2.598 260 I HA -0.068 4.125 4.170 0.038 0.000 0.284 260 I C 1.442 177.576 176.117 0.028 0.000 1.140 260 I CA 0.711 61.968 61.300 -0.071 0.000 1.420 260 I CB 0.474 38.365 38.000 -0.182 0.000 1.387 260 I HN 0.696 nan 8.210 nan 0.000 0.553 261 T N 2.736 117.303 114.554 0.022 0.000 3.040 261 T HA 0.242 4.615 4.350 0.038 0.000 0.266 261 T C 0.315 175.098 174.700 0.140 0.000 1.005 261 T CA -0.359 61.813 62.100 0.120 0.000 0.906 261 T CB 0.229 69.136 68.868 0.065 0.000 1.082 261 T HN 0.675 nan 8.240 nan 0.000 0.531 262 K N -0.160 120.222 120.400 -0.030 0.000 2.556 262 K HA 0.568 4.911 4.320 0.038 0.000 0.274 262 K C 0.006 176.447 176.600 -0.264 0.000 0.966 262 K CA -1.050 55.210 56.287 -0.045 0.000 0.865 262 K CB 1.469 33.969 32.500 0.000 0.000 1.444 262 K HN -0.124 nan 8.250 nan 0.000 0.433 263 L N 1.531 122.656 121.223 -0.162 0.000 2.083 263 L HA -0.142 4.221 4.340 0.038 0.000 0.209 263 L C 1.478 178.265 176.870 -0.139 0.000 1.083 263 L CA 2.017 56.743 54.840 -0.190 0.000 0.752 263 L CB -0.628 41.415 42.059 -0.027 0.000 0.899 263 L HN 0.789 nan 8.230 nan 0.000 0.433 264 D N -0.601 119.748 120.400 -0.084 0.000 2.221 264 D HA -0.224 4.439 4.640 0.038 0.000 0.204 264 D C 1.707 177.961 176.300 -0.076 0.000 0.982 264 D CA 1.421 55.384 54.000 -0.061 0.000 0.857 264 D CB 0.088 40.865 40.800 -0.037 0.000 0.934 264 D HN 0.610 nan 8.370 nan 0.000 0.475 265 E N 0.212 120.345 120.200 -0.112 0.000 2.230 265 E HA 0.007 4.379 4.350 0.038 0.000 0.192 265 E C 2.341 178.869 176.600 -0.119 0.000 0.987 265 E CA 0.025 56.363 56.400 -0.104 0.000 0.841 265 E CB 0.237 29.870 29.700 -0.111 0.000 0.783 265 E HN 0.288 nan 8.360 nan 0.000 0.481 266 I N 1.548 122.014 120.570 -0.173 0.000 2.179 266 I HA -0.290 3.902 4.170 0.038 0.000 0.242 266 I C 2.189 178.267 176.117 -0.064 0.000 1.088 266 I CA 1.195 62.414 61.300 -0.134 0.000 1.357 266 I CB -0.283 37.616 38.000 -0.168 0.000 1.051 266 I HN 0.018 nan 8.210 nan 0.000 0.409 267 K N 1.044 121.408 120.400 -0.060 0.000 2.044 267 K HA -0.230 4.113 4.320 0.038 0.000 0.210 267 K C 1.772 178.359 176.600 -0.022 0.000 1.049 267 K CA 2.119 58.388 56.287 -0.030 0.000 0.927 267 K CB -0.600 31.883 32.500 -0.028 0.000 0.713 267 K HN 0.468 nan 8.250 nan 0.000 0.443 268 N N 0.690 119.372 118.700 -0.030 0.000 2.149 268 N HA -0.169 4.593 4.740 0.038 0.000 0.188 268 N C 1.801 177.304 175.510 -0.012 0.000 1.019 268 N CA 0.792 53.830 53.050 -0.020 0.000 0.857 268 N CB -0.152 38.320 38.487 -0.025 0.000 0.997 268 N HN 0.228 nan 8.380 nan 0.000 0.426 269 A N 0.660 123.471 122.820 -0.016 0.000 2.121 269 A HA -0.006 4.337 4.320 0.038 0.000 0.218 269 A C 1.827 179.422 177.584 0.018 0.000 1.154 269 A CA 0.846 52.884 52.037 0.001 0.000 0.679 269 A CB -0.238 18.760 19.000 -0.005 0.000 0.795 269 A HN 0.216 nan 8.150 nan 0.000 0.458 270 L N -1.159 120.073 121.223 0.014 0.000 2.607 270 L HA 0.119 4.481 4.340 0.038 0.000 0.228 270 L C 0.836 177.715 176.870 0.014 0.000 1.123 270 L CA -0.134 54.719 54.840 0.021 0.000 0.890 270 L CB -0.095 41.976 42.059 0.020 0.000 1.103 270 L HN 0.204 nan 8.230 nan 0.000 0.468 271 K N 0.000 120.405 120.400 0.009 0.000 2.780 271 K HA 0.000 4.343 4.320 0.038 0.000 0.191 271 K CA 0.000 56.291 56.287 0.007 0.000 0.838 271 K CB 0.000 32.502 32.500 0.003 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543