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 2a5s_1_A DATA FIRST_RESID 7 DATA SEQUENCE NHLSIVTLEE APFVIVEDID PLXETcVRNT VPcRKFVKIN NSTNEGMNVK DATA SEQUENCE KccKGFCIDI LKKLSRTVKF TYDLYLVTNG KHGKKVNNVW NGMIGEVVYQ DATA SEQUENCE RAVMAVGSLT INEERSEVVD FSVPFVETGI SVMVSRGTQV TGLSDKKFQR DATA SEQUENCE PHDYSPPFRF GTVPNGSTER NIRNNYPYMH QYMTRFNQRG VEDALVSLKT DATA SEQUENCE GKLDAFIYDA AVLNYKAGRD EGcKLVTIGS GYIFATTGYG IALQKGSPWK DATA SEQUENCE RQIDLALLQF VGDGEMEELE TLWLTGIcH 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.578 175.510 0.114 0.000 1.280 7 N CA 0.000 53.087 53.050 0.062 0.000 0.885 7 N CB 0.000 38.497 38.487 0.016 0.000 1.341 8 H N 1.445 120.525 119.070 0.016 0.000 2.975 8 H HA 0.182 4.737 4.556 -0.001 0.000 0.303 8 H C 0.019 175.370 175.328 0.038 0.000 1.023 8 H CA 0.225 56.295 56.048 0.036 0.000 1.473 8 H CB 1.040 30.818 29.762 0.027 0.000 1.498 8 H HN 0.160 nan 8.280 nan 0.000 0.549 9 L N 4.069 125.282 121.223 -0.016 0.000 2.305 9 L HA 0.081 4.420 4.340 -0.001 0.000 0.281 9 L C 0.713 177.547 176.870 -0.060 0.000 1.085 9 L CA -0.303 54.491 54.840 -0.077 0.000 0.813 9 L CB 1.418 43.344 42.059 -0.223 0.000 1.157 9 L HN 0.490 nan 8.230 nan 0.000 0.436 10 S N 4.865 120.565 115.700 0.001 0.000 2.448 10 S HA 0.537 5.007 4.470 -0.001 0.000 0.279 10 S C -0.415 174.250 174.600 0.108 0.000 1.195 10 S CA -0.469 57.788 58.200 0.095 0.000 1.051 10 S CB -0.123 63.151 63.200 0.124 0.000 0.948 10 S HN 0.417 nan 8.310 nan 0.000 0.493 11 I N 4.958 125.593 120.570 0.109 0.000 2.498 11 I HA 0.457 4.626 4.170 -0.001 0.000 0.290 11 I C -0.341 175.630 176.117 -0.243 0.000 1.032 11 I CA -0.977 60.293 61.300 -0.051 0.000 1.073 11 I CB 2.028 39.968 38.000 -0.100 0.000 1.251 11 I HN 0.351 nan 8.210 nan 0.000 0.426 12 V N 5.351 125.010 119.914 -0.425 0.000 2.630 12 V HA 0.699 4.818 4.120 -0.001 0.000 0.305 12 V C -0.281 175.589 176.094 -0.374 0.000 1.046 12 V CA 0.193 62.050 62.300 -0.738 0.000 0.934 12 V CB 2.122 33.465 31.823 -0.799 0.000 1.003 12 V HN 0.899 nan 8.190 nan 0.000 0.451 13 T N 4.768 119.128 114.554 -0.322 0.000 2.778 13 T HA 0.710 5.060 4.350 -0.001 0.000 0.293 13 T C -1.874 172.734 174.700 -0.153 0.000 1.144 13 T CA -0.470 61.519 62.100 -0.184 0.000 1.010 13 T CB 1.532 70.324 68.868 -0.127 0.000 1.325 13 T HN 0.866 nan 8.240 nan 0.000 0.515 14 L N 1.730 122.879 121.223 -0.124 0.000 2.482 14 L HA 0.638 4.978 4.340 -0.001 0.000 0.263 14 L C -0.618 176.207 176.870 -0.075 0.000 0.957 14 L CA -0.481 54.285 54.840 -0.123 0.000 0.836 14 L CB 2.094 44.011 42.059 -0.235 0.000 1.324 14 L HN 0.794 nan 8.230 nan 0.000 0.406 15 E N 3.314 123.493 120.200 -0.035 0.000 2.344 15 E HA 0.311 4.661 4.350 -0.001 0.000 0.270 15 E C -0.972 175.654 176.600 0.043 0.000 1.021 15 E CA 0.223 56.629 56.400 0.010 0.000 0.887 15 E CB 0.586 30.301 29.700 0.025 0.000 0.997 15 E HN 0.621 nan 8.360 nan 0.000 0.429 16 E N 3.505 123.760 120.200 0.091 0.000 2.593 16 E HA 0.311 4.661 4.350 -0.001 0.000 0.362 16 E C -1.627 175.080 176.600 0.179 0.000 0.962 16 E CA -0.451 56.054 56.400 0.174 0.000 0.760 16 E CB 0.568 30.420 29.700 0.254 0.000 1.521 16 E HN 0.610 nan 8.360 nan 0.000 0.384 17 A N 4.706 127.593 122.820 0.112 0.000 2.483 17 A HA 0.334 4.653 4.320 -0.001 0.000 0.238 17 A C -1.629 175.878 177.584 -0.129 0.000 1.070 17 A CA -0.691 51.351 52.037 0.008 0.000 0.770 17 A CB 0.116 19.156 19.000 0.068 0.000 1.008 17 A HN 0.590 nan 8.150 nan 0.000 0.497 18 P HA 0.145 nan 4.420 nan 0.000 0.261 18 P C 0.472 177.411 177.300 -0.601 0.000 1.352 18 P CA 0.258 63.016 63.100 -0.570 0.000 0.891 18 P CB 0.040 31.212 31.700 -0.881 0.000 1.383 19 F N 0.168 120.034 119.950 -0.142 0.000 2.187 19 F HA -0.000 4.526 4.527 -0.001 0.000 0.295 19 F C 1.257 176.973 175.800 -0.140 0.000 1.091 19 F CA 0.905 58.863 58.000 -0.069 0.000 1.308 19 F CB -0.111 38.920 39.000 0.053 0.000 1.030 19 F HN -0.300 nan 8.300 nan 0.000 0.487 20 V N 1.492 121.432 119.914 0.042 0.000 2.612 20 V HA 0.356 4.476 4.120 -0.001 0.000 0.301 20 V C -0.620 175.469 176.094 -0.009 0.000 1.059 20 V CA -0.899 61.390 62.300 -0.018 0.000 0.886 20 V CB 2.272 34.100 31.823 0.009 0.000 1.007 20 V HN -0.064 nan 8.190 nan 0.000 0.426 21 I N 4.748 125.305 120.570 -0.022 0.000 2.465 21 I HA 0.596 4.765 4.170 -0.001 0.000 0.291 21 I C -0.604 175.535 176.117 0.036 0.000 1.014 21 I CA -0.953 60.363 61.300 0.026 0.000 1.093 21 I CB 2.263 40.300 38.000 0.061 0.000 1.267 21 I HN 0.274 nan 8.210 nan 0.000 0.431 22 V N 5.679 125.618 119.914 0.043 0.000 2.547 22 V HA 0.489 4.608 4.120 -0.001 0.000 0.299 22 V C -0.217 175.907 176.094 0.049 0.000 1.040 22 V CA -0.526 61.800 62.300 0.044 0.000 0.913 22 V CB 1.835 33.681 31.823 0.039 0.000 0.992 22 V HN 0.732 nan 8.190 nan 0.000 0.449 23 E N 1.579 121.808 120.200 0.049 0.000 2.367 23 E HA 0.385 4.735 4.350 -0.001 0.000 0.273 23 E C -1.598 175.027 176.600 0.041 0.000 0.903 23 E CA -0.971 55.457 56.400 0.047 0.000 0.764 23 E CB 2.076 31.807 29.700 0.052 0.000 1.252 23 E HN 0.598 nan 8.360 nan 0.000 0.446 24 D N 1.356 121.777 120.400 0.035 0.000 2.372 24 D HA 0.155 4.794 4.640 -0.001 0.000 0.243 24 D C -0.080 176.238 176.300 0.031 0.000 1.121 24 D CA 0.067 54.085 54.000 0.030 0.000 0.898 24 D CB 1.121 41.936 40.800 0.024 0.000 1.202 24 D HN 0.313 nan 8.370 nan 0.000 0.428 25 I N 0.756 121.343 120.570 0.029 0.000 2.823 25 I HA -0.033 4.137 4.170 -0.001 0.000 0.290 25 I C 0.471 176.602 176.117 0.023 0.000 1.091 25 I CA -0.322 60.995 61.300 0.028 0.000 1.365 25 I CB 0.944 38.962 38.000 0.028 0.000 1.427 25 I HN 0.187 nan 8.210 nan 0.000 0.583 26 D N 7.155 127.568 120.400 0.021 0.000 2.339 26 D HA 0.132 4.772 4.640 -0.001 0.000 0.256 26 D C -1.775 174.534 176.300 0.014 0.000 1.214 26 D CA -1.569 52.441 54.000 0.017 0.000 0.877 26 D CB 1.641 42.451 40.800 0.016 0.000 1.111 26 D HN 0.281 nan 8.370 nan 0.000 0.478 27 P HA -0.152 nan 4.420 nan 0.000 0.216 27 P C 0.721 178.027 177.300 0.009 0.000 1.153 27 P CA 1.240 64.346 63.100 0.010 0.000 0.858 27 P CB 0.051 31.756 31.700 0.008 0.000 0.789 31 T N -2.453 112.110 114.554 0.015 0.000 2.900 31 T HA 0.618 4.967 4.350 -0.001 0.000 0.295 31 T C 0.057 174.769 174.700 0.021 0.000 1.044 31 T CA -0.539 61.571 62.100 0.016 0.000 0.995 31 T CB 1.401 70.276 68.868 0.011 0.000 1.072 31 T HN 0.461 nan 8.240 nan 0.000 0.473 32 c N 3.489 122.104 118.600 0.025 0.000 2.435 32 c HA 0.752 5.321 4.570 -0.001 0.000 0.375 32 c C 1.220 175.328 174.090 0.029 0.000 1.281 32 c CA -0.426 55.922 56.329 0.032 0.000 1.963 32 c CB -0.802 41.733 42.510 0.042 0.000 2.490 32 c HN 0.906 nan 8.230 nan 0.000 0.557 33 V N 2.408 122.341 119.914 0.031 0.000 3.344 33 V HA 0.772 4.892 4.120 -0.001 0.000 0.301 33 V C 0.409 176.524 176.094 0.035 0.000 1.286 33 V CA -0.825 61.491 62.300 0.027 0.000 1.028 33 V CB 0.351 32.186 31.823 0.020 0.000 1.223 33 V HN 1.019 nan 8.190 nan 0.000 0.478 34 R N 0.505 121.022 120.500 0.029 0.000 3.853 34 R HA -0.242 4.098 4.340 -0.001 0.000 0.440 34 R C 0.890 177.218 176.300 0.046 0.000 0.241 34 R CA 1.752 57.871 56.100 0.032 0.000 1.395 34 R CB -1.740 28.581 30.300 0.036 0.000 0.984 34 R HN 1.105 nan 8.270 nan 0.000 0.570 35 N N 2.160 120.901 118.700 0.069 0.000 2.276 35 N HA -0.010 4.729 4.740 -0.001 0.000 0.212 35 N C -0.032 175.549 175.510 0.119 0.000 1.127 35 N CA 0.727 53.839 53.050 0.102 0.000 0.834 35 N CB 0.223 38.798 38.487 0.146 0.000 1.014 35 N HN 0.580 nan 8.380 nan 0.000 0.491 36 T N -1.663 112.946 114.554 0.092 0.000 2.927 36 T HA 0.653 5.002 4.350 -0.001 0.000 0.281 36 T C 0.253 174.998 174.700 0.076 0.000 0.998 36 T CA -0.657 61.495 62.100 0.087 0.000 1.019 36 T CB 1.827 70.742 68.868 0.078 0.000 1.061 36 T HN 0.124 nan 8.240 nan 0.000 0.518 37 V N -2.403 117.561 119.914 0.084 0.000 3.078 37 V HA 0.788 4.907 4.120 -0.001 0.000 0.311 37 V C -3.262 172.890 176.094 0.096 0.000 1.138 37 V CA -3.218 59.142 62.300 0.099 0.000 1.007 37 V CB 1.456 33.381 31.823 0.171 0.000 1.045 37 V HN 0.741 nan 8.190 nan 0.000 0.432 38 P HA 0.442 nan 4.420 nan 0.000 0.271 38 P C -0.616 176.753 177.300 0.114 0.000 1.216 38 P CA 0.002 63.151 63.100 0.081 0.000 0.771 38 P CB 0.267 32.000 31.700 0.054 0.000 0.864 39 c N 2.319 120.980 118.600 0.102 0.000 2.811 39 c HA 0.774 5.343 4.570 -0.001 0.000 0.352 39 c C -0.438 173.719 174.090 0.111 0.000 1.098 39 c CA -1.075 55.325 56.329 0.117 0.000 1.295 39 c CB 1.591 44.157 42.510 0.095 0.000 1.758 39 c HN 0.722 nan 8.230 nan 0.000 0.488 40 R N 2.025 122.612 120.500 0.143 0.000 2.787 40 R HA 0.887 5.226 4.340 -0.001 0.000 0.271 40 R C -1.033 175.371 176.300 0.173 0.000 0.993 40 R CA -0.589 55.593 56.100 0.137 0.000 0.993 40 R CB 1.612 31.991 30.300 0.131 0.000 1.155 40 R HN 0.855 nan 8.270 nan 0.000 0.486 41 K N 1.790 122.278 120.400 0.146 0.000 2.513 41 K HA 0.246 4.565 4.320 -0.001 0.000 0.251 41 K C -1.781 174.921 176.600 0.169 0.000 0.939 41 K CA -0.789 55.601 56.287 0.172 0.000 0.793 41 K CB 1.682 34.253 32.500 0.119 0.000 1.241 41 K HN 0.550 nan 8.250 nan 0.000 0.431 42 F N 5.071 125.060 119.950 0.065 0.000 2.444 42 F HA 0.331 4.859 4.527 0.001 0.000 0.360 42 F C -0.972 174.850 175.800 0.038 0.000 1.106 42 F CA -0.101 57.920 58.000 0.036 0.000 1.170 42 F CB 0.690 39.703 39.000 0.022 0.000 1.113 42 F HN 0.096 nan 8.300 nan 0.000 0.521 43 V N 6.846 126.465 119.914 -0.492 0.000 2.495 43 V HA 0.300 4.420 4.120 -0.001 0.000 0.298 43 V C -0.181 175.590 176.094 -0.538 0.000 1.031 43 V CA -1.253 60.834 62.300 -0.355 0.000 0.871 43 V CB 1.700 33.418 31.823 -0.174 0.000 0.988 43 V HN 0.610 nan 8.190 nan 0.000 0.432 44 K N 3.534 123.738 120.400 -0.326 0.000 2.355 44 K HA 0.291 4.610 4.320 -0.001 0.000 0.270 44 K C 0.761 177.269 176.600 -0.153 0.000 1.003 44 K CA -0.545 55.605 56.287 -0.228 0.000 0.957 44 K CB 0.798 33.265 32.500 -0.056 0.000 0.939 44 K HN 0.422 nan 8.250 nan 0.000 0.482 45 I N 1.195 121.696 120.570 -0.115 0.000 2.353 45 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 45 I C 1.041 177.133 176.117 -0.042 0.000 1.119 45 I CA 1.437 62.693 61.300 -0.072 0.000 1.417 45 I CB -1.272 36.700 38.000 -0.047 0.000 1.078 45 I HN 0.786 nan 8.210 nan 0.000 0.421 46 N N -0.359 118.325 118.700 -0.027 0.000 3.204 46 N HA 0.157 4.897 4.740 -0.001 0.000 0.285 46 N C -0.468 175.041 175.510 -0.002 0.000 1.536 46 N CA -0.659 52.383 53.050 -0.012 0.000 0.832 46 N CB 0.924 39.407 38.487 -0.006 0.000 1.645 46 N HN -0.172 nan 8.380 nan 0.000 0.586 47 N N -0.404 118.299 118.700 0.004 0.000 2.276 47 N HA 0.163 4.903 4.740 -0.001 0.000 0.212 47 N C -0.020 175.500 175.510 0.015 0.000 1.127 47 N CA 0.161 53.218 53.050 0.011 0.000 0.834 47 N CB 0.362 38.854 38.487 0.010 0.000 1.014 47 N HN 0.383 nan 8.380 nan 0.000 0.491 48 S N -0.921 114.788 115.700 0.015 0.000 2.591 48 S HA 0.038 4.507 4.470 -0.001 0.000 0.235 48 S C 1.208 175.822 174.600 0.023 0.000 1.074 48 S CA 0.181 58.391 58.200 0.017 0.000 0.925 48 S CB 0.453 63.660 63.200 0.012 0.000 0.818 48 S HN 0.500 nan 8.310 nan 0.000 0.535 49 T N 0.211 114.781 114.554 0.027 0.000 2.893 49 T HA 0.395 4.744 4.350 -0.001 0.000 0.279 49 T C 0.276 175.014 174.700 0.063 0.000 0.991 49 T CA -0.638 61.485 62.100 0.038 0.000 0.950 49 T CB 0.633 69.522 68.868 0.034 0.000 1.223 49 T HN 0.131 nan 8.240 nan 0.000 0.585 50 N N -0.356 118.391 118.700 0.079 0.000 2.422 50 N HA 0.067 4.807 4.740 -0.001 0.000 0.181 50 N C -0.126 175.510 175.510 0.210 0.000 1.080 50 N CA -0.111 53.017 53.050 0.131 0.000 0.893 50 N CB 0.214 38.754 38.487 0.088 0.000 0.973 50 N HN 0.636 nan 8.380 nan 0.000 0.456 51 E N 0.673 120.953 120.200 0.133 0.000 2.502 51 E HA 0.201 4.550 4.350 -0.001 0.000 0.261 51 E C 0.278 176.916 176.600 0.063 0.000 0.974 51 E CA 0.039 56.513 56.400 0.124 0.000 0.936 51 E CB 0.689 30.420 29.700 0.052 0.000 0.926 51 E HN 0.288 nan 8.360 nan 0.000 0.459 52 G N 1.828 110.638 108.800 0.017 0.000 2.550 52 G HA2 0.540 4.500 3.960 -0.001 0.000 0.293 52 G HA3 0.540 4.500 3.960 -0.001 0.000 0.293 52 G C -1.343 173.336 174.900 -0.368 0.000 1.402 52 G CA -0.848 43.956 45.100 -0.493 0.000 0.784 52 G HN 0.337 nan 8.290 nan 0.000 0.482 53 M N 0.150 119.448 119.600 -0.503 0.000 2.484 53 M HA 0.327 4.807 4.480 -0.001 0.000 0.289 53 M C -1.190 175.013 176.300 -0.162 0.000 1.206 53 M CA -0.841 54.356 55.300 -0.172 0.000 0.892 53 M CB 2.656 35.202 32.600 -0.090 0.000 1.712 53 M HN 0.453 nan 8.290 nan 0.000 0.462 54 N N 0.956 119.680 118.700 0.041 0.000 2.470 54 N HA 0.358 5.097 4.740 -0.001 0.000 0.268 54 N C -1.222 174.306 175.510 0.030 0.000 1.136 54 N CA -0.047 53.052 53.050 0.082 0.000 0.961 54 N CB 0.930 39.498 38.487 0.134 0.000 1.067 54 N HN 0.267 nan 8.380 nan 0.000 0.468 55 V N 2.859 122.788 119.914 0.025 0.000 2.435 55 V HA 0.261 4.381 4.120 -0.001 0.000 0.290 55 V C 0.296 176.415 176.094 0.043 0.000 1.030 55 V CA -0.827 61.484 62.300 0.018 0.000 0.881 55 V CB 1.292 33.115 31.823 0.000 0.000 0.983 55 V HN 0.545 nan 8.190 nan 0.000 0.445 56 K N 4.585 125.009 120.400 0.039 0.000 2.322 56 K HA 0.510 4.830 4.320 -0.001 0.000 0.283 56 K C -0.399 176.227 176.600 0.044 0.000 1.042 56 K CA -0.251 56.065 56.287 0.047 0.000 0.958 56 K CB 0.917 33.441 32.500 0.040 0.000 0.984 56 K HN 0.597 nan 8.250 nan 0.000 0.473 57 K N 0.951 121.383 120.400 0.054 0.000 2.283 57 K HA 0.554 4.873 4.320 -0.001 0.000 0.257 57 K C -1.089 175.545 176.600 0.055 0.000 1.066 57 K CA -0.914 55.403 56.287 0.050 0.000 0.891 57 K CB 1.593 34.124 32.500 0.052 0.000 1.438 57 K HN 0.485 nan 8.250 nan 0.000 0.464 58 c N 0.555 119.187 118.600 0.053 0.000 2.563 58 c HA 0.641 5.211 4.570 -0.001 0.000 0.314 58 c C -0.501 173.624 174.090 0.058 0.000 1.199 58 c CA -0.724 55.639 56.329 0.058 0.000 1.564 58 c CB 0.800 43.343 42.510 0.054 0.000 2.173 58 c HN 0.722 nan 8.230 nan 0.000 0.485 59 c N 2.712 121.349 118.600 0.061 0.000 2.634 59 c HA 0.904 5.473 4.570 -0.001 0.000 0.313 59 c C -0.271 173.846 174.090 0.044 0.000 1.198 59 c CA -0.573 55.784 56.329 0.047 0.000 1.605 59 c CB 1.211 43.743 42.510 0.037 0.000 2.196 59 c HN 1.055 nan 8.230 nan 0.000 0.486 60 K N 1.885 122.298 120.400 0.022 0.000 2.533 60 K HA 0.897 5.216 4.320 -0.001 0.000 0.284 60 K C -0.456 176.034 176.600 -0.184 0.000 1.025 60 K CA -0.349 55.946 56.287 0.012 0.000 0.900 60 K CB 1.720 34.321 32.500 0.167 0.000 1.519 60 K HN 1.417 nan 8.250 nan 0.000 0.432 61 G N -0.164 108.298 108.800 -0.563 0.000 2.353 61 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.424 61 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.424 61 G C -0.488 173.538 174.900 -1.457 0.000 1.320 61 G CA -0.372 43.955 45.100 -1.288 0.000 0.995 61 G HN 0.598 nan 8.290 nan 0.000 0.580 62 F N 0.352 119.359 119.950 -1.571 0.000 2.095 62 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 62 F C 2.782 178.378 175.800 -0.340 0.000 1.104 62 F CA 3.005 60.446 58.000 -0.933 0.000 1.232 62 F CB -0.397 38.344 39.000 -0.432 0.000 0.987 62 F HN 0.474 nan 8.300 nan 0.000 0.475 63 C N 0.398 119.688 119.300 -0.016 0.000 2.432 63 C HA -0.099 4.361 4.460 -0.001 0.000 0.280 63 C C 2.757 177.630 174.990 -0.196 0.000 1.353 63 C CA 0.267 59.271 59.018 -0.023 0.000 1.766 63 C CB -1.236 26.614 27.740 0.182 0.000 1.924 63 C HN 0.484 nan 8.230 nan 0.000 0.509 64 I N 1.195 121.629 120.570 -0.227 0.000 2.353 64 I HA -0.100 4.069 4.170 -0.001 0.000 0.248 64 I C 2.048 178.047 176.117 -0.196 0.000 1.119 64 I CA 1.679 62.868 61.300 -0.186 0.000 1.417 64 I CB -1.388 36.529 38.000 -0.138 0.000 1.078 64 I HN 0.282 nan 8.210 nan 0.000 0.421 65 D N 0.869 121.117 120.400 -0.252 0.000 2.178 65 D HA -0.082 4.558 4.640 -0.001 0.000 0.202 65 D C 2.367 178.488 176.300 -0.298 0.000 0.974 65 D CA 0.878 54.758 54.000 -0.199 0.000 0.841 65 D CB -0.004 40.731 40.800 -0.108 0.000 0.953 65 D HN 0.291 nan 8.370 nan 0.000 0.478 66 I N 0.142 120.469 120.570 -0.406 0.000 2.252 66 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 66 I C 2.222 178.187 176.117 -0.253 0.000 1.102 66 I CA 0.434 61.493 61.300 -0.403 0.000 1.385 66 I CB -0.065 37.617 38.000 -0.531 0.000 1.064 66 I HN 0.043 nan 8.210 nan 0.000 0.414 67 L N 1.186 122.266 121.223 -0.237 0.000 2.046 67 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 67 L C 2.354 179.110 176.870 -0.190 0.000 1.077 67 L CA 1.927 56.639 54.840 -0.214 0.000 0.747 67 L CB -0.621 41.252 42.059 -0.309 0.000 0.896 67 L HN 0.054 nan 8.230 nan 0.000 0.432 68 K N -0.449 119.861 120.400 -0.150 0.000 2.063 68 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 68 K C 2.088 178.608 176.600 -0.134 0.000 1.048 68 K CA 1.862 58.101 56.287 -0.080 0.000 0.928 68 K CB -0.171 32.297 32.500 -0.052 0.000 0.713 68 K HN 0.331 nan 8.250 nan 0.000 0.442 69 K N 0.705 120.984 120.400 -0.202 0.000 2.057 69 K HA -0.070 4.250 4.320 -0.001 0.000 0.206 69 K C 2.104 178.695 176.600 -0.015 0.000 1.050 69 K CA 1.069 57.202 56.287 -0.256 0.000 0.935 69 K CB -0.118 31.954 32.500 -0.713 0.000 0.715 69 K HN 0.062 nan 8.250 nan 0.000 0.439 70 L N 0.585 121.838 121.223 0.051 0.000 2.046 70 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 70 L C 2.698 179.409 176.870 -0.265 0.000 1.077 70 L CA 1.059 55.969 54.840 0.117 0.000 0.747 70 L CB -0.529 41.646 42.059 0.193 0.000 0.896 70 L HN 0.219 nan 8.230 nan 0.000 0.432 71 S N -0.076 115.286 115.700 -0.563 0.000 2.370 71 S HA -0.252 4.218 4.470 -0.001 0.000 0.226 71 S C 2.237 176.505 174.600 -0.553 0.000 1.033 71 S CA 1.541 59.087 58.200 -1.091 0.000 1.011 71 S CB -0.190 62.755 63.200 -0.424 0.000 0.852 71 S HN 0.352 nan 8.310 nan 0.000 0.457 72 R N -0.173 120.172 120.500 -0.258 0.000 2.070 72 R HA -0.079 4.261 4.340 -0.001 0.000 0.233 72 R C 2.172 178.422 176.300 -0.083 0.000 1.137 72 R CA 2.069 58.088 56.100 -0.136 0.000 0.945 72 R CB -1.078 29.171 30.300 -0.085 0.000 0.845 72 R HN 0.438 nan 8.270 nan 0.000 0.430 73 T N 0.507 115.053 114.554 -0.013 0.000 2.777 73 T HA -0.039 4.310 4.350 -0.001 0.000 0.266 73 T C 1.729 176.438 174.700 0.015 0.000 1.040 73 T CA 1.385 63.518 62.100 0.055 0.000 1.141 73 T CB 0.002 68.992 68.868 0.203 0.000 0.868 73 T HN 0.079 nan 8.240 nan 0.000 0.444 74 V N 0.830 120.743 119.914 -0.001 0.000 3.306 74 V HA 0.109 4.228 4.120 -0.001 0.000 0.264 74 V C 0.584 176.702 176.094 0.040 0.000 1.149 74 V CA 0.389 62.730 62.300 0.069 0.000 1.143 74 V CB -0.853 31.123 31.823 0.255 0.000 0.767 74 V HN 0.575 nan 8.190 nan 0.000 0.476 75 K N 0.498 120.845 120.400 -0.089 0.000 3.239 75 K HA -0.201 4.119 4.320 -0.001 0.000 0.270 75 K C -0.470 176.129 176.600 -0.002 0.000 1.083 75 K CA 0.458 56.700 56.287 -0.074 0.000 0.782 75 K CB -1.705 30.785 32.500 -0.016 0.000 1.290 75 K HN 0.627 nan 8.250 nan 0.000 0.474 76 F N -1.705 118.237 119.950 -0.014 0.000 2.611 76 F HA 0.739 5.266 4.527 -0.001 0.000 0.324 76 F C 0.343 176.183 175.800 0.067 0.000 1.061 76 F CA -0.760 57.230 58.000 -0.017 0.000 0.954 76 F CB 1.159 40.103 39.000 -0.093 0.000 1.301 76 F HN -0.019 nan 8.300 nan 0.000 0.482 77 T N -0.528 114.266 114.554 0.400 0.000 2.932 77 T HA 0.790 5.139 4.350 -0.001 0.000 0.289 77 T C -1.281 173.677 174.700 0.430 0.000 1.039 77 T CA -0.602 61.681 62.100 0.306 0.000 1.024 77 T CB 1.859 70.878 68.868 0.251 0.000 1.090 77 T HN 1.040 nan 8.240 nan 0.000 0.496 78 Y N -1.215 119.163 120.300 0.131 0.000 2.625 78 Y HA 0.767 5.316 4.550 -0.001 0.000 0.338 78 Y C -1.574 174.033 175.900 -0.487 0.000 1.123 78 Y CA -1.552 56.416 58.100 -0.220 0.000 1.046 78 Y CB 1.364 39.864 38.460 0.067 0.000 1.299 78 Y HN 0.680 nan 8.280 nan 0.000 0.464 79 D N 1.955 122.187 120.400 -0.281 0.000 2.446 79 D HA 0.308 4.947 4.640 -0.001 0.000 0.251 79 D C -1.822 174.588 176.300 0.184 0.000 1.137 79 D CA -0.264 53.677 54.000 -0.099 0.000 0.890 79 D CB 1.065 41.779 40.800 -0.143 0.000 1.071 79 D HN 0.708 nan 8.370 nan 0.000 0.528 80 L N 5.295 126.688 121.223 0.284 0.000 2.331 80 L HA 0.440 4.780 4.340 -0.001 0.000 0.278 80 L C -1.207 175.807 176.870 0.239 0.000 1.106 80 L CA -0.211 54.769 54.840 0.235 0.000 0.824 80 L CB 0.109 42.309 42.059 0.235 0.000 1.142 80 L HN 0.412 nan 8.230 nan 0.000 0.443 81 Y N 3.150 123.482 120.300 0.053 0.000 2.553 81 Y HA 0.734 5.283 4.550 -0.001 0.000 0.347 81 Y C -1.532 174.392 175.900 0.040 0.000 1.019 81 Y CA -1.612 56.519 58.100 0.051 0.000 1.032 81 Y CB 0.932 39.423 38.460 0.052 0.000 1.284 81 Y HN 0.413 nan 8.280 nan 0.000 0.466 82 L N 3.753 125.063 121.223 0.145 0.000 2.312 82 L HA 0.490 4.829 4.340 -0.001 0.000 0.281 82 L C 0.180 177.115 176.870 0.108 0.000 1.070 82 L CA -1.295 53.569 54.840 0.040 0.000 0.805 82 L CB 1.618 43.719 42.059 0.069 0.000 1.174 82 L HN 0.739 nan 8.230 nan 0.000 0.434 83 V N 2.749 122.665 119.914 0.004 0.000 2.872 83 V HA -0.001 4.119 4.120 -0.001 0.000 0.307 83 V C 1.212 177.377 176.094 0.118 0.000 1.072 83 V CA 1.084 63.426 62.300 0.071 0.000 1.148 83 V CB 1.487 33.312 31.823 0.003 0.000 0.954 83 V HN 1.052 nan 8.190 nan 0.000 0.490 84 T N 2.044 116.692 114.554 0.157 0.000 2.978 84 T HA 0.200 4.549 4.350 -0.001 0.000 0.248 84 T C 0.561 175.335 174.700 0.124 0.000 1.018 84 T CA 0.367 62.560 62.100 0.155 0.000 1.026 84 T CB -0.172 68.829 68.868 0.222 0.000 1.032 84 T HN 0.603 nan 8.240 nan 0.000 0.485 85 N N 1.019 119.790 118.700 0.117 0.000 2.479 85 N HA 0.538 5.277 4.740 -0.001 0.000 0.261 85 N C 0.195 175.766 175.510 0.101 0.000 0.979 85 N CA 0.878 53.989 53.050 0.102 0.000 0.930 85 N CB 1.111 39.658 38.487 0.100 0.000 1.172 85 N HN 0.725 nan 8.380 nan 0.000 0.499 86 G N 2.348 111.202 108.800 0.090 0.000 2.660 86 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.247 86 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.247 86 G C -0.502 174.442 174.900 0.074 0.000 1.328 86 G CA -0.074 45.083 45.100 0.095 0.000 0.884 86 G HN 0.617 nan 8.290 nan 0.000 0.531 87 K N -1.912 118.537 120.400 0.082 0.000 4.650 87 K HA 0.374 4.694 4.320 -0.001 0.000 0.256 87 K C 1.878 178.448 176.600 -0.050 0.000 1.139 87 K CA -0.026 56.262 56.287 0.002 0.000 1.927 87 K CB 0.076 32.626 32.500 0.083 0.000 2.928 87 K HN 0.547 nan 8.250 nan 0.000 0.661 88 H N 0.251 119.360 119.070 0.065 0.000 2.326 88 H HA 0.067 4.623 4.556 -0.001 0.000 0.301 88 H C 0.480 175.861 175.328 0.088 0.000 1.081 88 H CA 1.439 57.512 56.048 0.042 0.000 1.334 88 H CB 0.245 30.015 29.762 0.013 0.000 1.385 88 H HN 0.564 nan 8.280 nan 0.000 0.504 89 G N 0.030 108.998 108.800 0.281 0.000 2.158 89 G HA2 0.264 4.223 3.960 -0.001 0.000 0.238 89 G HA3 0.264 4.223 3.960 -0.001 0.000 0.238 89 G C -1.439 173.704 174.900 0.405 0.000 1.723 89 G CA -0.779 44.526 45.100 0.342 0.000 0.911 89 G HN 0.207 nan 8.290 nan 0.000 0.741 90 K N 0.988 121.594 120.400 0.343 0.000 2.546 90 K HA 0.560 4.880 4.320 -0.001 0.000 0.264 90 K C -1.029 175.401 176.600 -0.283 0.000 0.937 90 K CA -1.014 55.303 56.287 0.051 0.000 0.833 90 K CB 2.042 34.566 32.500 0.040 0.000 1.378 90 K HN 0.422 nan 8.250 nan 0.000 0.432 91 K N 3.412 123.343 120.400 -0.782 0.000 2.263 91 K HA 0.261 4.580 4.320 -0.001 0.000 0.282 91 K C -1.270 175.098 176.600 -0.387 0.000 1.089 91 K CA -0.510 55.229 56.287 -0.913 0.000 0.907 91 K CB 0.910 32.667 32.500 -1.238 0.000 1.148 91 K HN 0.297 nan 8.250 nan 0.000 0.470 92 V N 5.427 125.209 119.914 -0.220 0.000 2.384 92 V HA 0.158 4.277 4.120 -0.001 0.000 0.287 92 V C -0.088 175.957 176.094 -0.082 0.000 1.020 92 V CA -0.967 61.268 62.300 -0.109 0.000 0.850 92 V CB 1.291 33.089 31.823 -0.042 0.000 0.987 92 V HN 0.981 nan 8.190 nan 0.000 0.436 93 N N 4.526 123.183 118.700 -0.072 0.000 2.727 93 N HA -0.243 4.496 4.740 -0.001 0.000 0.249 93 N C 0.751 176.229 175.510 -0.053 0.000 1.048 93 N CA 1.212 54.232 53.050 -0.049 0.000 0.714 93 N CB -1.180 37.289 38.487 -0.029 0.000 0.959 93 N HN 1.070 nan 8.380 nan 0.000 0.544 94 N N -2.351 116.297 118.700 -0.088 0.000 2.800 94 N HA -0.237 4.503 4.740 -0.001 0.000 0.250 94 N C -1.186 174.298 175.510 -0.043 0.000 1.078 94 N CA 0.964 53.968 53.050 -0.078 0.000 0.804 94 N CB -0.456 38.014 38.487 -0.028 0.000 1.135 94 N HN 0.132 nan 8.380 nan 0.000 0.565 95 V N 0.939 120.819 119.914 -0.056 0.000 2.525 95 V HA 0.352 4.472 4.120 -0.001 0.000 0.299 95 V C -0.142 176.006 176.094 0.091 0.000 1.034 95 V CA -0.623 61.728 62.300 0.085 0.000 0.863 95 V CB 0.901 32.758 31.823 0.057 0.000 0.999 95 V HN 0.166 nan 8.190 nan 0.000 0.423 96 W N 4.682 126.148 121.300 0.277 0.000 2.210 96 W HA 0.339 4.999 4.660 -0.001 0.000 0.330 96 W C 0.941 177.594 176.519 0.224 0.000 1.334 96 W CA 0.340 57.792 57.345 0.178 0.000 1.227 96 W CB 0.462 29.932 29.460 0.017 0.000 1.178 96 W HN 0.778 nan 8.180 nan 0.000 0.560 97 N N 1.696 120.625 118.700 0.381 0.000 3.002 97 N HA 0.802 5.542 4.740 -0.001 0.000 0.331 97 N C 0.485 176.148 175.510 0.255 0.000 1.384 97 N CA -0.453 52.760 53.050 0.273 0.000 0.780 97 N CB 1.152 39.741 38.487 0.169 0.000 1.492 97 N HN 0.594 nan 8.380 nan 0.000 0.608 98 G N -0.012 108.893 108.800 0.175 0.000 2.645 98 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.246 98 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.246 98 G C 0.573 175.525 174.900 0.086 0.000 1.322 98 G CA 0.410 45.584 45.100 0.124 0.000 0.898 98 G HN 0.645 nan 8.290 nan 0.000 0.573 99 M N -0.347 119.269 119.600 0.027 0.000 2.117 99 M HA -0.069 4.411 4.480 -0.001 0.000 0.262 99 M C 2.710 178.984 176.300 -0.044 0.000 1.065 99 M CA 1.666 56.946 55.300 -0.033 0.000 1.114 99 M CB -0.444 32.116 32.600 -0.066 0.000 1.361 99 M HN 0.518 nan 8.290 nan 0.000 0.408 100 I N 0.351 120.905 120.570 -0.027 0.000 2.208 100 I HA -0.189 3.981 4.170 -0.001 0.000 0.245 100 I C 2.627 178.628 176.117 -0.194 0.000 1.097 100 I CA 1.784 62.976 61.300 -0.179 0.000 1.363 100 I CB -2.036 35.809 38.000 -0.259 0.000 1.051 100 I HN 0.318 nan 8.210 nan 0.000 0.413 101 G N 0.548 109.369 108.800 0.035 0.000 2.418 101 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 101 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 101 G C 1.506 176.442 174.900 0.060 0.000 1.158 101 G CA 0.353 45.516 45.100 0.105 0.000 0.771 101 G HN 0.319 nan 8.290 nan 0.000 0.545 102 E N 0.346 120.593 120.200 0.080 0.000 2.118 102 E HA -0.088 4.262 4.350 -0.001 0.000 0.195 102 E C 2.831 179.442 176.600 0.019 0.000 0.992 102 E CA 0.780 57.245 56.400 0.109 0.000 0.804 102 E CB -0.452 29.319 29.700 0.117 0.000 0.741 102 E HN 0.364 nan 8.360 nan 0.000 0.458 103 V N 0.609 120.463 119.914 -0.099 0.000 2.346 103 V HA -0.153 3.966 4.120 -0.001 0.000 0.244 103 V C 2.545 178.502 176.094 -0.228 0.000 1.037 103 V CA 0.960 63.166 62.300 -0.157 0.000 1.029 103 V CB -0.418 31.268 31.823 -0.229 0.000 0.663 103 V HN 0.042 nan 8.190 nan 0.000 0.454 104 V N -0.793 118.890 119.914 -0.385 0.000 2.332 104 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 104 V C 1.855 177.668 176.094 -0.468 0.000 1.055 104 V CA 1.984 63.957 62.300 -0.544 0.000 1.038 104 V CB -0.742 30.559 31.823 -0.870 0.000 0.651 104 V HN 0.643 nan 8.190 nan 0.000 0.450 105 Y N -0.367 119.926 120.300 -0.013 0.000 2.537 105 Y HA 0.254 4.803 4.550 -0.001 0.000 0.303 105 Y C 1.138 177.038 175.900 -0.001 0.000 1.176 105 Y CA -0.404 57.700 58.100 0.007 0.000 1.273 105 Y CB -0.516 37.962 38.460 0.031 0.000 1.110 105 Y HN 0.333 nan 8.280 nan 0.000 0.518 106 Q N -0.735 119.096 119.800 0.051 0.000 2.461 106 Q HA -0.312 4.028 4.340 -0.001 0.000 0.273 106 Q C 1.136 177.173 176.000 0.061 0.000 1.163 106 Q CA 0.515 56.340 55.803 0.037 0.000 0.929 106 Q CB -1.059 27.697 28.738 0.030 0.000 1.334 106 Q HN 0.543 nan 8.270 nan 0.000 0.499 107 R N -0.029 120.527 120.500 0.092 0.000 2.173 107 R HA 0.252 4.592 4.340 -0.001 0.000 0.208 107 R C 0.411 176.802 176.300 0.152 0.000 1.035 107 R CA 1.251 57.410 56.100 0.098 0.000 1.004 107 R CB 0.694 31.072 30.300 0.131 0.000 0.917 107 R HN 0.340 nan 8.270 nan 0.000 0.462 108 A N -0.892 122.017 122.820 0.148 0.000 2.386 108 A HA 0.421 4.740 4.320 -0.001 0.000 0.311 108 A C 0.535 178.140 177.584 0.036 0.000 1.068 108 A CA -0.723 51.397 52.037 0.138 0.000 0.743 108 A CB 1.821 20.881 19.000 0.099 0.000 1.258 108 A HN -0.020 nan 8.150 nan 0.000 0.429 109 V N 1.403 121.332 119.914 0.024 0.000 2.591 109 V HA 0.051 4.170 4.120 -0.001 0.000 0.249 109 V C 0.724 176.802 176.094 -0.027 0.000 1.053 109 V CA 1.539 63.848 62.300 0.014 0.000 1.068 109 V CB -0.787 31.049 31.823 0.021 0.000 0.689 109 V HN 0.777 nan 8.190 nan 0.000 0.462 110 M N -1.283 118.278 119.600 -0.066 0.000 2.569 110 M HA 0.687 5.166 4.480 -0.001 0.000 0.279 110 M C -1.313 174.919 176.300 -0.113 0.000 1.253 110 M CA -0.387 54.857 55.300 -0.094 0.000 0.867 110 M CB 2.640 35.173 32.600 -0.112 0.000 1.727 110 M HN -0.032 nan 8.290 nan 0.000 0.467 111 A N 1.683 124.438 122.820 -0.107 0.000 2.335 111 A HA 0.800 5.119 4.320 -0.001 0.000 0.304 111 A C -0.932 176.618 177.584 -0.056 0.000 1.118 111 A CA -0.714 51.256 52.037 -0.111 0.000 0.757 111 A CB 1.037 19.970 19.000 -0.111 0.000 1.188 111 A HN 0.780 nan 8.150 nan 0.000 0.460 112 V N 0.666 120.536 119.914 -0.073 0.000 2.540 112 V HA 1.045 5.164 4.120 -0.001 0.000 0.302 112 V C 0.197 176.278 176.094 -0.021 0.000 1.035 112 V CA 0.359 62.646 62.300 -0.021 0.000 0.873 112 V CB 0.827 32.605 31.823 -0.074 0.000 0.992 112 V HN 2.269 nan 8.190 nan 0.000 0.428 113 G N 2.993 111.816 108.800 0.038 0.000 2.351 113 G HA2 0.309 4.269 3.960 -0.001 0.000 0.279 113 G HA3 0.309 4.269 3.960 -0.001 0.000 0.279 113 G C -0.231 174.548 174.900 -0.202 0.000 1.297 113 G CA -0.180 44.907 45.100 -0.021 0.000 0.886 113 G HN 1.816 nan 8.290 nan 0.000 0.493 114 S N -0.058 115.396 115.700 -0.410 0.000 3.864 114 S HA 0.421 4.890 4.470 -0.001 0.000 0.202 114 S C 0.112 174.107 174.600 -1.008 0.000 1.402 114 S CA -0.077 57.362 58.200 -1.268 0.000 1.072 114 S CB 0.217 62.939 63.200 -0.797 0.000 1.383 114 S HN 0.996 nan 8.310 nan 0.000 0.458 115 L N 2.749 123.573 121.223 -0.665 0.000 2.255 115 L HA 0.404 4.743 4.340 -0.001 0.000 0.289 115 L C -0.053 176.663 176.870 -0.256 0.000 1.046 115 L CA 0.285 54.975 54.840 -0.249 0.000 0.816 115 L CB 0.694 42.752 42.059 -0.002 0.000 1.197 115 L HN 0.307 nan 8.230 nan 0.000 0.427 116 T N 6.376 120.807 114.554 -0.205 0.000 2.851 116 T HA 0.388 4.737 4.350 -0.001 0.000 0.298 116 T C 0.463 174.976 174.700 -0.312 0.000 0.977 116 T CA -0.014 61.986 62.100 -0.166 0.000 1.126 116 T CB 0.194 68.974 68.868 -0.146 0.000 0.916 116 T HN 0.393 nan 8.240 nan 0.000 0.529 117 I N 5.281 125.544 120.570 -0.513 0.000 2.416 117 I HA 0.274 4.443 4.170 -0.001 0.000 0.288 117 I C 0.829 176.708 176.117 -0.396 0.000 1.051 117 I CA -0.201 60.574 61.300 -0.874 0.000 1.375 117 I CB 0.156 37.638 38.000 -0.864 0.000 1.407 117 I HN 0.748 nan 8.210 nan 0.000 0.516 118 N N 3.736 122.293 118.700 -0.238 0.000 2.647 118 N HA 0.269 5.008 4.740 -0.001 0.000 0.266 118 N C -0.033 175.491 175.510 0.023 0.000 1.373 118 N CA -0.847 52.164 53.050 -0.065 0.000 0.807 118 N CB 1.626 40.109 38.487 -0.007 0.000 1.513 118 N HN 0.439 nan 8.380 nan 0.000 0.505 119 E N 0.439 120.663 120.200 0.040 0.000 2.085 119 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 119 E C 1.351 178.011 176.600 0.100 0.000 0.994 119 E CA 1.552 57.988 56.400 0.061 0.000 0.801 119 E CB 0.002 29.729 29.700 0.045 0.000 0.743 119 E HN 0.709 nan 8.360 nan 0.000 0.453 120 E N 1.098 121.378 120.200 0.134 0.000 2.058 120 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 120 E C 2.098 178.834 176.600 0.227 0.000 0.997 120 E CA 1.106 57.634 56.400 0.213 0.000 0.801 120 E CB 0.077 29.943 29.700 0.278 0.000 0.746 120 E HN 0.120 nan 8.360 nan 0.000 0.450 121 R N -0.029 120.581 120.500 0.183 0.000 2.092 121 R HA -0.004 4.335 4.340 -0.001 0.000 0.231 121 R C 2.552 178.867 176.300 0.025 0.000 1.119 121 R CA 1.294 57.397 56.100 0.005 0.000 0.970 121 R CB -0.099 30.305 30.300 0.174 0.000 0.864 121 R HN 0.049 nan 8.270 nan 0.000 0.440 122 S N 0.922 116.737 115.700 0.192 0.000 2.474 122 S HA -0.100 4.370 4.470 -0.001 0.000 0.235 122 S C 1.383 175.993 174.600 0.017 0.000 0.997 122 S CA 0.954 59.249 58.200 0.157 0.000 0.949 122 S CB -0.053 63.258 63.200 0.185 0.000 0.766 122 S HN 0.373 nan 8.310 nan 0.000 0.517 123 E N 0.536 120.744 120.200 0.012 0.000 2.274 123 E HA -0.065 4.285 4.350 -0.001 0.000 0.194 123 E C 1.827 178.391 176.600 -0.061 0.000 0.996 123 E CA 1.265 57.665 56.400 -0.000 0.000 0.840 123 E CB 0.065 29.797 29.700 0.053 0.000 0.772 123 E HN 0.582 nan 8.360 nan 0.000 0.491 124 V N -2.309 117.510 119.914 -0.158 0.000 3.645 124 V HA 0.176 4.295 4.120 -0.001 0.000 0.275 124 V C 0.630 176.516 176.094 -0.346 0.000 1.356 124 V CA -0.310 61.835 62.300 -0.259 0.000 1.051 124 V CB 0.331 31.918 31.823 -0.395 0.000 0.828 124 V HN 0.007 nan 8.190 nan 0.000 0.441 125 V N -2.772 116.912 119.914 -0.382 0.000 3.078 125 V HA 0.757 4.876 4.120 -0.001 0.000 0.311 125 V C -1.616 174.221 176.094 -0.427 0.000 1.138 125 V CA -0.607 61.419 62.300 -0.457 0.000 1.007 125 V CB 2.170 33.597 31.823 -0.660 0.000 1.045 125 V HN 0.122 nan 8.190 nan 0.000 0.432 126 D N 1.207 121.374 120.400 -0.389 0.000 2.181 126 D HA 0.671 5.310 4.640 -0.001 0.000 0.248 126 D C -1.047 175.038 176.300 -0.358 0.000 1.020 126 D CA 0.212 54.061 54.000 -0.252 0.000 0.891 126 D CB 1.734 42.446 40.800 -0.146 0.000 1.187 126 D HN 0.536 nan 8.370 nan 0.000 0.443 127 F N 0.212 120.137 119.950 -0.042 0.000 2.538 127 F HA 0.277 4.803 4.527 -0.001 0.000 0.325 127 F C 1.199 177.008 175.800 0.014 0.000 1.066 127 F CA -0.814 57.176 58.000 -0.016 0.000 0.946 127 F CB 1.513 40.500 39.000 -0.021 0.000 1.199 127 F HN 0.180 nan 8.300 nan 0.000 0.473 128 S N 1.007 116.876 115.700 0.282 0.000 2.641 128 S HA 0.516 4.985 4.470 -0.001 0.000 0.261 128 S C -0.069 174.651 174.600 0.200 0.000 1.257 128 S CA -0.894 57.427 58.200 0.202 0.000 0.983 128 S CB 0.908 64.240 63.200 0.220 0.000 0.990 128 S HN 0.676 nan 8.310 nan 0.000 0.572 129 V N -1.603 118.405 119.914 0.157 0.000 2.963 129 V HA 0.421 4.541 4.120 -0.001 0.000 0.306 129 V C -2.247 173.944 176.094 0.160 0.000 1.077 129 V CA -1.767 60.606 62.300 0.122 0.000 1.124 129 V CB -0.771 31.112 31.823 0.099 0.000 0.987 129 V HN 0.871 nan 8.190 nan 0.000 0.487 130 P HA 0.210 nan 4.420 nan 0.000 0.271 130 P C -0.407 176.947 177.300 0.090 0.000 1.216 130 P CA 0.025 63.110 63.100 -0.025 0.000 0.776 130 P CB 0.659 32.291 31.700 -0.113 0.000 0.881 131 F N 0.246 120.248 119.950 0.086 0.000 2.746 131 F HA 0.486 5.013 4.527 -0.001 0.000 0.320 131 F C -0.369 175.519 175.800 0.147 0.000 1.097 131 F CA -0.648 57.435 58.000 0.139 0.000 1.195 131 F CB 0.229 39.349 39.000 0.200 0.000 1.056 131 F HN -0.120 nan 8.300 nan 0.000 0.562 132 V N 2.696 122.440 119.914 -0.282 0.000 2.668 132 V HA 0.244 4.364 4.120 -0.001 0.000 0.304 132 V C -0.625 175.202 176.094 -0.445 0.000 1.071 132 V CA -1.238 60.879 62.300 -0.305 0.000 0.894 132 V CB 2.005 33.518 31.823 -0.517 0.000 1.008 132 V HN 0.324 nan 8.190 nan 0.000 0.425 133 E N 2.580 122.593 120.200 -0.311 0.000 2.301 133 E HA 0.695 5.045 4.350 -0.001 0.000 0.275 133 E C -0.460 175.909 176.600 -0.385 0.000 1.030 133 E CA -0.333 55.891 56.400 -0.293 0.000 0.852 133 E CB 2.238 31.837 29.700 -0.169 0.000 1.060 133 E HN 0.543 nan 8.360 nan 0.000 0.401 134 T N 0.578 114.919 114.554 -0.355 0.000 2.648 134 T HA 0.704 5.053 4.350 -0.001 0.000 0.304 134 T C -0.665 173.888 174.700 -0.246 0.000 1.312 134 T CA 0.138 62.031 62.100 -0.344 0.000 1.023 134 T CB 1.504 70.074 68.868 -0.497 0.000 1.612 134 T HN 0.896 nan 8.240 nan 0.000 0.487 135 G N 0.104 108.766 108.800 -0.229 0.000 2.452 135 G HA2 0.358 4.317 3.960 -0.001 0.000 0.224 135 G HA3 0.358 4.317 3.960 -0.001 0.000 0.224 135 G C -1.880 172.890 174.900 -0.215 0.000 1.208 135 G CA -0.531 44.443 45.100 -0.210 0.000 0.946 135 G HN 0.811 nan 8.290 nan 0.000 0.481 136 I N 1.517 121.955 120.570 -0.220 0.000 2.378 136 I HA 0.578 4.748 4.170 -0.001 0.000 0.291 136 I C -0.030 175.945 176.117 -0.237 0.000 0.992 136 I CA -0.430 60.730 61.300 -0.233 0.000 1.154 136 I CB 1.804 39.658 38.000 -0.243 0.000 1.315 136 I HN 0.344 nan 8.210 nan 0.000 0.448 137 S N 4.349 119.924 115.700 -0.208 0.000 2.677 137 S HA 0.705 5.175 4.470 -0.001 0.000 0.304 137 S C -0.682 173.809 174.600 -0.180 0.000 1.108 137 S CA -0.637 57.458 58.200 -0.176 0.000 0.944 137 S CB 2.643 65.780 63.200 -0.104 0.000 1.127 137 S HN 0.280 nan 8.310 nan 0.000 0.511 138 V N 2.189 122.021 119.914 -0.136 0.000 2.487 138 V HA 0.521 4.640 4.120 -0.001 0.000 0.298 138 V C -0.502 175.605 176.094 0.021 0.000 1.028 138 V CA -0.487 61.764 62.300 -0.081 0.000 0.860 138 V CB 1.499 33.262 31.823 -0.101 0.000 0.991 138 V HN 0.875 nan 8.190 nan 0.000 0.427 139 M N 6.419 126.071 119.600 0.087 0.000 2.294 139 M HA 0.811 5.290 4.480 -0.001 0.000 0.335 139 M C -1.021 175.369 176.300 0.151 0.000 1.079 139 M CA -0.476 54.902 55.300 0.131 0.000 0.982 139 M CB 1.657 34.377 32.600 0.201 0.000 1.651 139 M HN 0.684 nan 8.290 nan 0.000 0.437 140 V N 0.735 120.713 119.914 0.107 0.000 3.160 140 V HA 0.678 4.797 4.120 -0.001 0.000 0.310 140 V C -0.406 175.719 176.094 0.051 0.000 1.181 140 V CA -0.867 61.485 62.300 0.086 0.000 1.047 140 V CB 1.728 33.608 31.823 0.095 0.000 1.068 140 V HN 0.827 nan 8.190 nan 0.000 0.441 141 S N 1.080 116.798 115.700 0.029 0.000 2.549 141 S HA 0.363 4.832 4.470 -0.001 0.000 0.279 141 S C 0.263 174.873 174.600 0.017 0.000 1.321 141 S CA -0.333 57.875 58.200 0.013 0.000 1.054 141 S CB 0.251 63.451 63.200 -0.000 0.000 0.899 141 S HN 0.836 nan 8.310 nan 0.000 0.497 142 R N 1.324 121.830 120.500 0.011 0.000 2.486 142 R HA 0.241 4.581 4.340 -0.001 0.000 0.303 142 R C 1.280 177.589 176.300 0.015 0.000 0.958 142 R CA 1.232 57.340 56.100 0.014 0.000 1.077 142 R CB -0.527 29.776 30.300 0.005 0.000 0.921 142 R HN 0.980 nan 8.270 nan 0.000 0.406 143 G N 2.429 111.241 108.800 0.020 0.000 2.541 143 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.201 143 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.201 143 G C 0.036 174.945 174.900 0.015 0.000 1.026 143 G CA -0.075 45.034 45.100 0.016 0.000 0.687 143 G HN 0.625 nan 8.290 nan 0.000 0.492 144 T N 3.357 117.922 114.554 0.019 0.000 2.916 144 T HA 0.474 4.823 4.350 -0.001 0.000 0.303 144 T C -0.122 174.586 174.700 0.014 0.000 1.025 144 T CA 0.438 62.551 62.100 0.022 0.000 1.142 144 T CB 1.221 70.114 68.868 0.041 0.000 0.947 144 T HN 0.247 nan 8.240 nan 0.000 0.544 145 Q N 2.634 122.429 119.800 -0.009 0.000 2.325 145 Q HA 0.565 4.905 4.340 -0.001 0.000 0.262 145 Q C -0.532 175.430 176.000 -0.064 0.000 0.968 145 Q CA -0.577 55.210 55.803 -0.026 0.000 0.877 145 Q CB 1.737 30.456 28.738 -0.031 0.000 1.253 145 Q HN 0.614 nan 8.270 nan 0.000 0.448 146 V N -0.976 118.919 119.914 -0.032 0.000 2.851 146 V HA 0.510 4.629 4.120 -0.001 0.000 0.307 146 V C 0.771 176.868 176.094 0.004 0.000 1.129 146 V CA -0.609 61.672 62.300 -0.032 0.000 0.932 146 V CB 1.481 33.341 31.823 0.062 0.000 1.024 146 V HN 0.772 nan 8.190 nan 0.000 0.426 147 T N -0.184 114.369 114.554 -0.002 0.000 3.043 147 T HA 0.613 4.962 4.350 -0.001 0.000 0.263 147 T C 0.985 175.676 174.700 -0.014 0.000 1.094 147 T CA 1.002 63.098 62.100 -0.006 0.000 1.127 147 T CB 0.076 68.937 68.868 -0.011 0.000 0.905 147 T HN 2.193 nan 8.240 nan 0.000 0.490 148 G N 0.202 108.998 108.800 -0.007 0.000 2.351 148 G HA2 0.261 4.220 3.960 -0.001 0.000 0.279 148 G HA3 0.261 4.220 3.960 -0.001 0.000 0.279 148 G C -0.228 174.536 174.900 -0.227 0.000 1.297 148 G CA -0.428 44.603 45.100 -0.115 0.000 0.886 148 G HN 0.162 nan 8.290 nan 0.000 0.493 149 L N 1.116 122.036 121.223 -0.505 0.000 2.551 149 L HA 0.083 4.423 4.340 -0.001 0.000 0.228 149 L C 2.696 179.419 176.870 -0.246 0.000 1.153 149 L CA 1.604 55.974 54.840 -0.782 0.000 0.851 149 L CB -0.031 41.343 42.059 -1.141 0.000 0.959 149 L HN 0.616 nan 8.230 nan 0.000 0.451 150 S N -2.758 112.909 115.700 -0.054 0.000 2.575 150 S HA -0.026 4.443 4.470 -0.001 0.000 0.215 150 S C 0.707 175.331 174.600 0.041 0.000 0.966 150 S CA -0.520 57.699 58.200 0.032 0.000 0.911 150 S CB -0.268 62.964 63.200 0.053 0.000 0.780 150 S HN 0.302 nan 8.310 nan 0.000 0.514 151 D N 1.875 122.321 120.400 0.077 0.000 2.423 151 D HA 0.043 4.682 4.640 -0.001 0.000 0.238 151 D C 0.735 177.019 176.300 -0.026 0.000 1.142 151 D CA 0.036 54.050 54.000 0.024 0.000 0.884 151 D CB 0.829 41.633 40.800 0.007 0.000 1.199 151 D HN -0.024 nan 8.370 nan 0.000 0.438 152 K N 2.977 123.343 120.400 -0.056 0.000 2.211 152 K HA -0.161 4.158 4.320 -0.001 0.000 0.204 152 K C 1.770 178.330 176.600 -0.067 0.000 1.047 152 K CA 0.997 57.280 56.287 -0.007 0.000 0.935 152 K CB -0.059 32.478 32.500 0.061 0.000 0.728 152 K HN 0.479 nan 8.250 nan 0.000 0.452 153 K N -0.519 119.606 120.400 -0.458 0.000 2.147 153 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 153 K C 2.041 178.113 176.600 -0.881 0.000 1.049 153 K CA 1.305 56.930 56.287 -1.103 0.000 0.936 153 K CB -0.141 31.034 32.500 -2.209 0.000 0.722 153 K HN 0.098 nan 8.250 nan 0.000 0.446 154 F N 0.877 120.530 119.950 -0.495 0.000 2.317 154 F HA -0.001 4.526 4.527 -0.001 0.000 0.293 154 F C 2.452 178.193 175.800 -0.099 0.000 1.085 154 F CA 0.454 58.182 58.000 -0.454 0.000 1.390 154 F CB 0.008 38.669 39.000 -0.566 0.000 1.077 154 F HN -0.050 nan 8.300 nan 0.000 0.517 155 Q N 0.334 120.205 119.800 0.118 0.000 2.083 155 Q HA -0.029 4.310 4.340 -0.001 0.000 0.198 155 Q C 0.454 176.548 176.000 0.157 0.000 0.969 155 Q CA 1.111 56.996 55.803 0.137 0.000 0.838 155 Q CB 0.018 28.800 28.738 0.073 0.000 0.900 155 Q HN 0.304 nan 8.270 nan 0.000 0.436 156 R N 0.441 121.017 120.500 0.126 0.000 2.681 156 R HA 0.165 4.505 4.340 -0.001 0.000 0.277 156 R C -2.051 174.366 176.300 0.194 0.000 1.563 156 R CA -1.125 55.057 56.100 0.136 0.000 1.673 156 R CB 0.939 31.282 30.300 0.071 0.000 1.258 156 R HN 0.095 nan 8.270 nan 0.000 0.650 157 P HA -0.220 nan 4.420 nan 0.000 0.218 157 P C 0.587 178.000 177.300 0.188 0.000 1.148 157 P CA 1.329 64.504 63.100 0.126 0.000 0.822 157 P CB 0.204 31.774 31.700 -0.217 0.000 0.784 158 H N -0.471 118.718 119.070 0.198 0.000 2.559 158 H HA 0.011 4.566 4.556 -0.001 0.000 0.273 158 H C 0.622 176.016 175.328 0.110 0.000 1.000 158 H CA 0.849 57.017 56.048 0.200 0.000 1.195 158 H CB -0.400 29.473 29.762 0.186 0.000 1.368 158 H HN 0.168 nan 8.280 nan 0.000 0.592 159 D N -0.405 120.066 120.400 0.119 0.000 2.336 159 D HA 0.008 4.647 4.640 -0.001 0.000 0.229 159 D C -0.457 175.587 176.300 -0.427 0.000 1.061 159 D CA 0.392 54.291 54.000 -0.169 0.000 0.875 159 D CB 0.012 40.625 40.800 -0.312 0.000 0.904 159 D HN 0.275 nan 8.370 nan 0.000 0.525 160 Y N -0.860 119.479 120.300 0.064 0.000 2.485 160 Y HA 0.452 5.002 4.550 -0.001 0.000 0.345 160 Y C 0.100 176.050 175.900 0.084 0.000 0.998 160 Y CA -1.245 56.889 58.100 0.058 0.000 1.059 160 Y CB 2.033 40.525 38.460 0.053 0.000 1.234 160 Y HN -0.384 nan 8.280 nan 0.000 0.461 161 S N 4.660 120.489 115.700 0.216 0.000 2.594 161 S HA 0.534 5.003 4.470 -0.001 0.000 0.322 161 S C -2.325 172.362 174.600 0.144 0.000 1.085 161 S CA -1.235 57.058 58.200 0.156 0.000 1.116 161 S CB -0.121 63.141 63.200 0.104 0.000 0.979 161 S HN 0.548 nan 8.310 nan 0.000 0.465 162 P HA 0.478 nan 4.420 nan 0.000 0.276 162 P C -3.027 174.384 177.300 0.185 0.000 1.252 162 P CA -1.763 61.423 63.100 0.144 0.000 0.802 162 P CB -0.394 31.371 31.700 0.108 0.000 1.035 163 P HA 0.007 nan 4.420 nan 0.000 0.262 163 P C -0.200 177.224 177.300 0.207 0.000 1.182 163 P CA 0.124 63.330 63.100 0.177 0.000 0.761 163 P CB -0.068 31.650 31.700 0.030 0.000 0.795 164 F N 4.628 124.602 119.950 0.040 0.000 2.612 164 F HA -0.034 4.492 4.527 -0.000 0.000 0.389 164 F C 0.989 176.789 175.800 0.000 0.000 1.055 164 F CA 0.426 58.387 58.000 -0.064 0.000 1.232 164 F CB 0.180 39.041 39.000 -0.231 0.000 1.044 164 F HN 0.205 nan 8.300 nan 0.000 0.560 165 R N 7.710 127.816 120.500 -0.657 0.000 2.198 165 R HA 0.467 4.807 4.340 -0.001 0.000 0.339 165 R C -1.293 174.474 176.300 -0.888 0.000 1.020 165 R CA -0.443 54.995 56.100 -1.103 0.000 0.864 165 R CB 0.604 30.437 30.300 -0.778 0.000 1.105 165 R HN 0.580 nan 8.270 nan 0.000 0.463 166 F N -0.883 118.505 119.950 -0.937 0.000 2.619 166 F HA 0.877 5.404 4.527 -0.001 0.000 0.308 166 F C -0.305 175.482 175.800 -0.022 0.000 1.097 166 F CA -0.984 56.847 58.000 -0.282 0.000 0.953 166 F CB 1.841 40.923 39.000 0.137 0.000 1.287 166 F HN 0.539 nan 8.300 nan 0.000 0.446 167 G N 0.220 109.167 108.800 0.244 0.000 2.663 167 G HA2 0.584 4.544 3.960 -0.001 0.000 0.299 167 G HA3 0.584 4.544 3.960 -0.001 0.000 0.299 167 G C -1.978 173.151 174.900 0.381 0.000 1.372 167 G CA -0.371 44.885 45.100 0.259 0.000 0.781 167 G HN 0.936 nan 8.290 nan 0.000 0.491 168 T N -1.948 112.808 114.554 0.337 0.000 2.716 168 T HA 0.588 4.938 4.350 -0.001 0.000 0.286 168 T C -1.200 173.745 174.700 0.409 0.000 1.052 168 T CA -0.311 62.012 62.100 0.371 0.000 1.024 168 T CB 1.596 70.603 68.868 0.231 0.000 1.349 168 T HN 0.669 nan 8.240 nan 0.000 0.525 169 V N 4.678 124.857 119.914 0.443 0.000 2.383 169 V HA 0.438 4.558 4.120 -0.001 0.000 0.275 169 V C -1.784 174.480 176.094 0.284 0.000 1.036 169 V CA -1.462 61.042 62.300 0.340 0.000 0.889 169 V CB 1.030 33.074 31.823 0.369 0.000 0.985 169 V HN 0.712 nan 8.190 nan 0.000 0.459 170 P HA 0.217 nan 4.420 nan 0.000 0.273 170 P C -0.033 177.368 177.300 0.169 0.000 1.250 170 P CA -0.059 63.149 63.100 0.180 0.000 0.793 170 P CB 0.483 32.269 31.700 0.144 0.000 1.011 171 N N -2.909 115.876 118.700 0.143 0.000 2.948 171 N HA -0.114 4.626 4.740 -0.001 0.000 0.239 171 N C 0.671 176.256 175.510 0.126 0.000 0.954 171 N CA 1.630 54.754 53.050 0.123 0.000 0.941 171 N CB -2.038 36.523 38.487 0.124 0.000 1.101 171 N HN 0.709 nan 8.380 nan 0.000 0.579 172 G N -0.360 108.505 108.800 0.109 0.000 2.753 172 G HA2 0.501 4.461 3.960 -0.001 0.000 0.285 172 G HA3 0.501 4.461 3.960 -0.001 0.000 0.285 172 G C 0.920 175.825 174.900 0.008 0.000 1.344 172 G CA 0.362 45.488 45.100 0.043 0.000 1.050 172 G HN 0.188 nan 8.290 nan 0.000 0.532 173 S N -1.344 114.318 115.700 -0.063 0.000 2.402 173 S HA -0.123 4.347 4.470 -0.001 0.000 0.229 173 S C 2.075 176.651 174.600 -0.041 0.000 1.021 173 S CA 2.108 60.281 58.200 -0.045 0.000 0.974 173 S CB -0.602 62.543 63.200 -0.092 0.000 0.800 173 S HN 0.441 nan 8.310 nan 0.000 0.484 174 T N 2.259 116.760 114.554 -0.087 0.000 2.674 174 T HA -0.099 4.250 4.350 -0.001 0.000 0.265 174 T C 1.775 176.509 174.700 0.057 0.000 1.039 174 T CA 1.649 63.719 62.100 -0.049 0.000 1.150 174 T CB -0.476 68.324 68.868 -0.114 0.000 0.864 174 T HN 0.704 nan 8.240 nan 0.000 0.427 175 E N 0.967 121.217 120.200 0.084 0.000 2.085 175 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 175 E C 2.388 179.034 176.600 0.075 0.000 0.994 175 E CA 1.029 57.512 56.400 0.138 0.000 0.801 175 E CB -0.077 29.722 29.700 0.165 0.000 0.743 175 E HN 0.350 nan 8.360 nan 0.000 0.453 176 R N 0.350 120.877 120.500 0.046 0.000 2.083 176 R HA -0.166 4.174 4.340 -0.001 0.000 0.237 176 R C 1.994 178.319 176.300 0.042 0.000 1.137 176 R CA 1.833 57.944 56.100 0.018 0.000 0.951 176 R CB -0.230 30.091 30.300 0.035 0.000 0.851 176 R HN 0.198 nan 8.270 nan 0.000 0.434 177 N N 0.432 119.195 118.700 0.105 0.000 2.309 177 N HA -0.113 4.627 4.740 -0.001 0.000 0.182 177 N C 1.764 177.430 175.510 0.259 0.000 1.018 177 N CA 1.302 54.478 53.050 0.211 0.000 0.876 177 N CB 0.008 38.654 38.487 0.266 0.000 0.972 177 N HN 0.380 nan 8.380 nan 0.000 0.434 178 I N 0.340 121.058 120.570 0.247 0.000 2.339 178 I HA -0.098 4.072 4.170 -0.001 0.000 0.245 178 I C 2.573 178.791 176.117 0.168 0.000 1.096 178 I CA 0.367 61.873 61.300 0.345 0.000 1.408 178 I CB -0.168 38.072 38.000 0.399 0.000 1.092 178 I HN 0.001 nan 8.210 nan 0.000 0.423 179 R N 1.363 121.838 120.500 -0.041 0.000 2.105 179 R HA -0.184 4.155 4.340 -0.001 0.000 0.239 179 R C 1.796 178.000 176.300 -0.160 0.000 1.135 179 R CA 1.871 57.775 56.100 -0.327 0.000 0.967 179 R CB -0.141 29.741 30.300 -0.697 0.000 0.861 179 R HN 0.300 nan 8.270 nan 0.000 0.442 180 N N 0.066 118.694 118.700 -0.121 0.000 2.459 180 N HA -0.062 4.677 4.740 -0.001 0.000 0.181 180 N C 0.246 175.631 175.510 -0.208 0.000 1.046 180 N CA 1.140 54.112 53.050 -0.130 0.000 0.904 180 N CB 0.090 38.517 38.487 -0.100 0.000 0.964 180 N HN 0.442 nan 8.380 nan 0.000 0.444 181 N N -1.928 116.593 118.700 -0.297 0.000 2.325 181 N HA 0.124 4.863 4.740 -0.001 0.000 0.220 181 N C -0.741 174.350 175.510 -0.698 0.000 1.176 181 N CA -0.019 52.653 53.050 -0.630 0.000 0.861 181 N CB 0.668 38.507 38.487 -1.080 0.000 1.230 181 N HN 0.096 nan 8.380 nan 0.000 0.479 182 Y N 0.025 120.365 120.300 0.066 0.000 2.705 182 Y HA 0.367 4.916 4.550 -0.001 0.000 0.355 182 Y C -2.112 173.912 175.900 0.206 0.000 1.039 182 Y CA -1.951 56.235 58.100 0.143 0.000 1.233 182 Y CB 1.691 40.272 38.460 0.201 0.000 1.103 182 Y HN -0.025 nan 8.280 nan 0.000 0.624 183 P HA -0.287 nan 4.420 nan 0.000 0.215 183 P C 1.514 179.018 177.300 0.339 0.000 1.157 183 P CA 1.615 64.880 63.100 0.274 0.000 0.874 183 P CB 0.108 31.927 31.700 0.198 0.000 0.790 184 Y N -0.357 120.097 120.300 0.257 0.000 2.145 184 Y HA -0.189 4.361 4.550 -0.001 0.000 0.286 184 Y C 2.458 178.552 175.900 0.323 0.000 1.145 184 Y CA 1.622 59.876 58.100 0.255 0.000 1.148 184 Y CB -0.899 37.691 38.460 0.216 0.000 0.981 184 Y HN -0.193 nan 8.280 nan 0.000 0.507 185 M N -0.949 118.831 119.600 0.300 0.000 2.108 185 M HA -0.265 4.214 4.480 -0.001 0.000 0.261 185 M C 2.278 178.735 176.300 0.262 0.000 1.066 185 M CA 2.371 57.852 55.300 0.303 0.000 1.107 185 M CB -0.491 32.385 32.600 0.460 0.000 1.356 185 M HN 0.510 nan 8.290 nan 0.000 0.406 186 H N 0.118 119.313 119.070 0.207 0.000 2.321 186 H HA -0.135 4.420 4.556 -0.001 0.000 0.300 186 H C 1.837 177.209 175.328 0.074 0.000 1.087 186 H CA 2.430 58.571 56.048 0.155 0.000 1.319 186 H CB -0.227 29.626 29.762 0.151 0.000 1.379 186 H HN 0.530 nan 8.280 nan 0.000 0.501 187 Q N -1.324 118.420 119.800 -0.095 0.000 2.297 187 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 187 Q C 1.650 177.539 176.000 -0.185 0.000 0.962 187 Q CA 1.134 56.832 55.803 -0.176 0.000 0.879 187 Q CB -0.061 28.675 28.738 -0.003 0.000 0.947 187 Q HN 0.583 nan 8.270 nan 0.000 0.462 188 Y N 0.511 120.619 120.300 -0.320 0.000 2.220 188 Y HA -0.109 4.441 4.550 -0.000 0.000 0.291 188 Y C 1.987 177.756 175.900 -0.218 0.000 1.129 188 Y CA 1.308 59.227 58.100 -0.303 0.000 1.161 188 Y CB 0.033 38.222 38.460 -0.452 0.000 0.997 188 Y HN -0.016 nan 8.280 nan 0.000 0.522 189 M N -0.188 119.300 119.600 -0.186 0.000 2.159 189 M HA -0.208 4.272 4.480 -0.001 0.000 0.263 189 M C 2.134 178.344 176.300 -0.150 0.000 1.063 189 M CA 2.192 57.378 55.300 -0.190 0.000 1.110 189 M CB -0.562 32.011 32.600 -0.044 0.000 1.374 189 M HN 0.480 nan 8.290 nan 0.000 0.411 190 T N -1.413 112.992 114.554 -0.248 0.000 2.897 190 T HA -0.164 4.186 4.350 -0.001 0.000 0.271 190 T C 1.646 176.197 174.700 -0.248 0.000 1.084 190 T CA 1.098 63.066 62.100 -0.221 0.000 1.123 190 T CB -0.513 68.197 68.868 -0.263 0.000 0.865 190 T HN 0.440 nan 8.240 nan 0.000 0.496 191 R N 0.146 120.408 120.500 -0.396 0.000 2.152 191 R HA 0.049 4.388 4.340 -0.001 0.000 0.232 191 R C 0.761 176.583 176.300 -0.796 0.000 1.117 191 R CA 1.222 56.929 56.100 -0.654 0.000 0.981 191 R CB -0.333 29.371 30.300 -0.994 0.000 0.870 191 R HN 0.508 nan 8.270 nan 0.000 0.451 192 F N 0.459 120.258 119.950 -0.252 0.000 2.772 192 F HA 0.244 4.771 4.527 -0.001 0.000 0.302 192 F C 0.056 175.808 175.800 -0.080 0.000 1.136 192 F CA -0.996 56.904 58.000 -0.167 0.000 1.322 192 F CB -0.104 38.783 39.000 -0.188 0.000 0.967 192 F HN -0.233 nan 8.300 nan 0.000 0.513 193 N N 2.092 120.809 118.700 0.028 0.000 2.356 193 N HA -0.001 4.738 4.740 -0.001 0.000 0.252 193 N C 0.035 175.584 175.510 0.064 0.000 1.241 193 N CA 0.470 53.559 53.050 0.064 0.000 0.861 193 N CB 0.464 38.965 38.487 0.023 0.000 1.075 193 N HN 0.225 nan 8.380 nan 0.000 0.461 194 Q N 1.357 121.216 119.800 0.099 0.000 2.309 194 Q HA 0.343 4.682 4.340 -0.001 0.000 0.264 194 Q C 1.207 177.230 176.000 0.037 0.000 1.008 194 Q CA -0.448 55.374 55.803 0.033 0.000 0.853 194 Q CB 1.142 29.864 28.738 -0.027 0.000 1.314 194 Q HN 0.678 nan 8.270 nan 0.000 0.448 195 R N 1.363 121.863 120.500 -0.000 0.000 2.115 195 R HA 0.172 4.512 4.340 -0.001 0.000 0.230 195 R C 0.941 177.255 176.300 0.024 0.000 1.111 195 R CA 1.609 57.719 56.100 0.017 0.000 0.976 195 R CB -0.215 30.085 30.300 0.000 0.000 0.870 195 R HN 0.761 nan 8.270 nan 0.000 0.445 196 G N -3.145 105.641 108.800 -0.024 0.000 2.559 196 G HA2 0.394 4.353 3.960 -0.001 0.000 0.291 196 G HA3 0.394 4.353 3.960 -0.001 0.000 0.291 196 G C 0.591 175.400 174.900 -0.153 0.000 1.424 196 G CA 0.030 45.113 45.100 -0.029 0.000 0.786 196 G HN 0.148 nan 8.290 nan 0.000 0.485 197 V N 0.515 120.341 119.914 -0.147 0.000 2.255 197 V HA -0.127 3.993 4.120 -0.001 0.000 0.247 197 V C 2.748 178.700 176.094 -0.237 0.000 1.051 197 V CA 2.428 64.589 62.300 -0.232 0.000 1.018 197 V CB -0.401 31.378 31.823 -0.073 0.000 0.641 197 V HN 0.695 nan 8.190 nan 0.000 0.445 198 E N 0.076 120.208 120.200 -0.114 0.000 2.085 198 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 198 E C 1.965 178.482 176.600 -0.139 0.000 0.994 198 E CA 1.624 57.968 56.400 -0.092 0.000 0.801 198 E CB -0.493 29.186 29.700 -0.036 0.000 0.743 198 E HN 0.636 nan 8.360 nan 0.000 0.453 199 D N 0.485 120.792 120.400 -0.155 0.000 2.097 199 D HA -0.115 4.525 4.640 -0.001 0.000 0.195 199 D C 1.854 178.012 176.300 -0.237 0.000 0.989 199 D CA 1.757 55.664 54.000 -0.155 0.000 0.827 199 D CB -0.275 40.450 40.800 -0.126 0.000 0.966 199 D HN 0.193 nan 8.370 nan 0.000 0.456 200 A N 0.345 122.908 122.820 -0.427 0.000 1.902 200 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 200 A C 2.289 179.612 177.584 -0.435 0.000 1.181 200 A CA 0.988 52.641 52.037 -0.639 0.000 0.623 200 A CB -0.785 17.197 19.000 -1.696 0.000 0.818 200 A HN 0.232 nan 8.150 nan 0.000 0.443 201 L N -0.530 120.487 121.223 -0.343 0.000 2.046 201 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 201 L C 2.491 179.292 176.870 -0.115 0.000 1.077 201 L CA 1.125 55.865 54.840 -0.167 0.000 0.747 201 L CB -0.756 41.244 42.059 -0.099 0.000 0.896 201 L HN 0.243 nan 8.230 nan 0.000 0.432 202 V N -0.743 119.101 119.914 -0.116 0.000 2.358 202 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 202 V C 2.583 178.631 176.094 -0.077 0.000 1.047 202 V CA 1.933 64.185 62.300 -0.080 0.000 1.035 202 V CB -0.299 31.482 31.823 -0.071 0.000 0.658 202 V HN 0.377 nan 8.190 nan 0.000 0.452 203 S N 0.018 115.658 115.700 -0.100 0.000 2.382 203 S HA -0.108 4.361 4.470 -0.001 0.000 0.228 203 S C 1.878 176.436 174.600 -0.071 0.000 1.027 203 S CA 1.436 59.587 58.200 -0.081 0.000 0.991 203 S CB -0.300 62.845 63.200 -0.093 0.000 0.823 203 S HN 0.454 nan 8.310 nan 0.000 0.469 204 L N 1.031 122.208 121.223 -0.077 0.000 2.005 204 L HA -0.062 4.278 4.340 -0.001 0.000 0.207 204 L C 2.382 179.228 176.870 -0.040 0.000 1.072 204 L CA 1.240 56.049 54.840 -0.052 0.000 0.744 204 L CB -0.421 41.621 42.059 -0.029 0.000 0.895 204 L HN 0.200 nan 8.230 nan 0.000 0.433 205 K N -0.504 119.873 120.400 -0.039 0.000 2.280 205 K HA -0.122 4.197 4.320 -0.001 0.000 0.202 205 K C 1.693 178.275 176.600 -0.028 0.000 1.047 205 K CA 1.697 57.966 56.287 -0.030 0.000 0.942 205 K CB -0.163 32.319 32.500 -0.031 0.000 0.739 205 K HN 0.475 nan 8.250 nan 0.000 0.457 206 T N -3.400 111.134 114.554 -0.033 0.000 3.069 206 T HA 0.201 4.550 4.350 -0.001 0.000 0.252 206 T C 1.124 175.809 174.700 -0.026 0.000 1.053 206 T CA 0.216 62.299 62.100 -0.027 0.000 0.964 206 T CB 0.623 69.474 68.868 -0.028 0.000 1.005 206 T HN 0.255 nan 8.240 nan 0.000 0.532 207 G N 2.182 110.963 108.800 -0.032 0.000 2.176 207 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.252 207 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.252 207 G C 0.748 175.625 174.900 -0.039 0.000 1.024 207 G CA 0.273 45.352 45.100 -0.036 0.000 0.755 207 G HN 0.485 nan 8.290 nan 0.000 0.507 208 K N -1.378 118.997 120.400 -0.040 0.000 2.361 208 K HA 0.406 4.726 4.320 -0.001 0.000 0.194 208 K C 0.610 177.186 176.600 -0.040 0.000 1.032 208 K CA 0.124 56.394 56.287 -0.029 0.000 1.048 208 K CB 0.690 33.178 32.500 -0.020 0.000 0.842 208 K HN 0.571 nan 8.250 nan 0.000 0.526 209 L N 0.591 121.767 121.223 -0.079 0.000 2.422 209 L HA 0.331 4.671 4.340 -0.001 0.000 0.264 209 L C -0.052 176.704 176.870 -0.190 0.000 0.984 209 L CA -0.081 54.681 54.840 -0.131 0.000 0.819 209 L CB 2.190 44.200 42.059 -0.082 0.000 1.330 209 L HN -0.199 nan 8.230 nan 0.000 0.410 210 D N 2.663 122.847 120.400 -0.360 0.000 2.262 210 D HA 0.355 4.995 4.640 -0.001 0.000 0.212 210 D C -0.056 176.076 176.300 -0.280 0.000 0.964 210 D CA 1.109 54.830 54.000 -0.465 0.000 0.875 210 D CB 0.700 40.822 40.800 -1.130 0.000 0.996 210 D HN 0.544 nan 8.370 nan 0.000 0.497 211 A N 0.136 122.854 122.820 -0.170 0.000 2.547 211 A HA 0.488 4.807 4.320 -0.001 0.000 0.297 211 A C -1.913 175.844 177.584 0.287 0.000 1.056 211 A CA -0.613 51.506 52.037 0.137 0.000 0.688 211 A CB 1.450 20.660 19.000 0.349 0.000 1.282 211 A HN -0.017 nan 8.150 nan 0.000 0.400 212 F N 3.999 124.015 119.950 0.110 0.000 2.449 212 F HA 0.672 5.199 4.527 -0.000 0.000 0.342 212 F C -1.012 174.870 175.800 0.137 0.000 1.127 212 F CA -1.804 56.262 58.000 0.110 0.000 0.975 212 F CB 1.012 40.041 39.000 0.049 0.000 1.146 212 F HN 0.367 nan 8.300 nan 0.000 0.444 213 I N 7.971 128.449 120.570 -0.153 0.000 2.315 213 I HA 0.334 4.504 4.170 -0.001 0.000 0.291 213 I C -0.773 175.101 176.117 -0.404 0.000 1.006 213 I CA -0.648 60.516 61.300 -0.228 0.000 1.265 213 I CB 0.287 38.261 38.000 -0.043 0.000 1.387 213 I HN 0.682 nan 8.210 nan 0.000 0.475 214 Y N 3.731 123.698 120.300 -0.554 0.000 2.788 214 Y HA 0.202 4.752 4.550 -0.000 0.000 0.335 214 Y C -0.543 175.203 175.900 -0.256 0.000 1.287 214 Y CA -1.360 56.452 58.100 -0.480 0.000 1.068 214 Y CB 0.897 38.868 38.460 -0.816 0.000 1.340 214 Y HN 0.635 nan 8.280 nan 0.000 0.449 215 D N 1.478 121.420 120.400 -0.764 0.000 2.586 215 D HA 0.254 4.893 4.640 -0.001 0.000 0.234 215 D C 0.863 177.072 176.300 -0.152 0.000 1.132 215 D CA 1.219 54.934 54.000 -0.474 0.000 0.860 215 D CB 1.212 41.661 40.800 -0.584 0.000 1.159 215 D HN 0.764 nan 8.370 nan 0.000 0.490 216 A N 4.166 126.893 122.820 -0.155 0.000 1.902 216 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 216 A C 2.207 179.769 177.584 -0.036 0.000 1.181 216 A CA 1.793 53.773 52.037 -0.095 0.000 0.623 216 A CB -0.948 17.970 19.000 -0.138 0.000 0.818 216 A HN 0.730 nan 8.150 nan 0.000 0.443 217 A N -0.616 122.151 122.820 -0.089 0.000 1.902 217 A HA -0.022 4.297 4.320 -0.001 0.000 0.217 217 A C 2.244 179.972 177.584 0.240 0.000 1.181 217 A CA 1.899 53.929 52.037 -0.011 0.000 0.623 217 A CB -0.910 17.921 19.000 -0.282 0.000 0.818 217 A HN 0.394 nan 8.150 nan 0.000 0.443 218 V N 0.080 120.183 119.914 0.316 0.000 2.379 218 V HA -0.205 3.915 4.120 -0.001 0.000 0.245 218 V C 2.537 178.857 176.094 0.376 0.000 1.044 218 V CA 1.763 64.333 62.300 0.451 0.000 1.036 218 V CB -0.691 31.468 31.823 0.560 0.000 0.664 218 V HN 0.557 nan 8.190 nan 0.000 0.453 219 L N 0.161 121.559 121.223 0.291 0.000 2.083 219 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 219 L C 2.435 179.398 176.870 0.156 0.000 1.083 219 L CA 1.276 56.249 54.840 0.222 0.000 0.752 219 L CB -0.745 41.404 42.059 0.150 0.000 0.899 219 L HN 0.387 nan 8.230 nan 0.000 0.433 220 N N -0.419 118.361 118.700 0.134 0.000 2.120 220 N HA -0.231 4.508 4.740 -0.001 0.000 0.188 220 N C 1.742 177.320 175.510 0.114 0.000 1.024 220 N CA 1.261 54.367 53.050 0.092 0.000 0.852 220 N CB -0.373 38.154 38.487 0.066 0.000 1.003 220 N HN 0.336 nan 8.380 nan 0.000 0.424 221 Y N 2.150 122.486 120.300 0.061 0.000 2.163 221 Y HA -0.118 4.431 4.550 -0.001 0.000 0.288 221 Y C 1.990 177.918 175.900 0.048 0.000 1.136 221 Y CA 1.548 59.673 58.100 0.042 0.000 1.147 221 Y CB -0.016 38.466 38.460 0.037 0.000 0.987 221 Y HN -0.156 nan 8.280 nan 0.000 0.509 222 K N 0.410 120.859 120.400 0.083 0.000 2.057 222 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 222 K C 2.319 178.872 176.600 -0.077 0.000 1.049 222 K CA 1.232 57.512 56.287 -0.011 0.000 0.931 222 K CB -0.961 31.625 32.500 0.142 0.000 0.714 222 K HN 0.450 nan 8.250 nan 0.000 0.440 223 A N 0.925 123.731 122.820 -0.023 0.000 1.969 223 A HA -0.033 4.287 4.320 -0.001 0.000 0.218 223 A C 2.416 179.947 177.584 -0.088 0.000 1.169 223 A CA 1.784 53.800 52.037 -0.035 0.000 0.635 223 A CB -0.866 18.136 19.000 0.002 0.000 0.810 223 A HN 0.379 nan 8.150 nan 0.000 0.445 224 G N 0.144 108.868 108.800 -0.126 0.000 2.471 224 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.219 224 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.219 224 G C 1.258 176.047 174.900 -0.185 0.000 1.125 224 G CA 0.860 45.873 45.100 -0.145 0.000 0.775 224 G HN 0.728 nan 8.290 nan 0.000 0.548 225 R N 0.232 120.584 120.500 -0.247 0.000 2.637 225 R HA 0.260 4.600 4.340 -0.001 0.000 0.446 225 R C -0.967 175.242 176.300 -0.152 0.000 1.024 225 R CA -0.521 55.455 56.100 -0.206 0.000 1.080 225 R CB -0.358 29.784 30.300 -0.263 0.000 1.421 225 R HN 0.112 nan 8.270 nan 0.000 0.593 226 D N 1.869 122.195 120.400 -0.123 0.000 2.424 226 D HA -0.060 4.579 4.640 -0.001 0.000 0.244 226 D C -0.428 175.830 176.300 -0.070 0.000 1.134 226 D CA 0.007 53.958 54.000 -0.081 0.000 0.881 226 D CB 1.112 41.875 40.800 -0.063 0.000 1.191 226 D HN 0.138 nan 8.370 nan 0.000 0.445 227 E N 2.084 122.253 120.200 -0.052 0.000 2.238 227 E HA 0.361 4.711 4.350 -0.001 0.000 0.264 227 E C 0.945 177.519 176.600 -0.044 0.000 1.136 227 E CA 1.068 57.441 56.400 -0.044 0.000 0.929 227 E CB -0.249 29.432 29.700 -0.031 0.000 1.010 227 E HN 0.656 nan 8.360 nan 0.000 0.440 228 G N 3.533 112.302 108.800 -0.050 0.000 2.176 228 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.232 228 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.232 228 G C 0.635 175.496 174.900 -0.066 0.000 0.986 228 G CA -0.372 44.699 45.100 -0.049 0.000 0.643 228 G HN 0.908 nan 8.290 nan 0.000 0.522 229 c N -1.057 117.494 118.600 -0.081 0.000 3.899 229 c HA 0.023 4.593 4.570 -0.001 0.000 0.297 229 c C 1.985 176.026 174.090 -0.082 0.000 1.371 229 c CA 2.328 58.594 56.329 -0.106 0.000 2.088 229 c CB -2.541 39.865 42.510 -0.173 0.000 1.346 229 c HN 1.679 nan 8.230 nan 0.000 0.658 230 K N -1.029 119.339 120.400 -0.054 0.000 2.387 230 K HA 0.588 4.907 4.320 -0.001 0.000 0.198 230 K C 0.102 176.689 176.600 -0.021 0.000 1.022 230 K CA 0.621 56.888 56.287 -0.034 0.000 1.128 230 K CB 0.254 32.737 32.500 -0.028 0.000 0.853 230 K HN 0.743 nan 8.250 nan 0.000 0.523 231 L N 0.132 121.341 121.223 -0.023 0.000 2.362 231 L HA 0.677 5.016 4.340 -0.001 0.000 0.271 231 L C -0.852 176.020 176.870 0.003 0.000 1.002 231 L CA -1.519 53.320 54.840 -0.001 0.000 0.818 231 L CB 2.519 44.583 42.059 0.008 0.000 1.298 231 L HN -0.085 nan 8.230 nan 0.000 0.420 232 V N 0.917 120.845 119.914 0.023 0.000 2.656 232 V HA 0.559 4.678 4.120 -0.001 0.000 0.307 232 V C -0.310 175.808 176.094 0.039 0.000 1.051 232 V CA -0.381 61.935 62.300 0.026 0.000 0.893 232 V CB 2.361 34.201 31.823 0.029 0.000 0.999 232 V HN 0.786 nan 8.190 nan 0.000 0.426 233 T N 6.395 120.967 114.554 0.031 0.000 2.824 233 T HA 0.696 5.046 4.350 -0.001 0.000 0.282 233 T C -0.683 174.021 174.700 0.008 0.000 0.993 233 T CA -0.290 61.827 62.100 0.028 0.000 0.967 233 T CB 1.257 70.144 68.868 0.032 0.000 0.960 233 T HN 0.630 nan 8.240 nan 0.000 0.441 234 I N -0.184 120.381 120.570 -0.007 0.000 2.730 234 I HA 0.771 4.941 4.170 -0.001 0.000 0.298 234 I C 0.296 176.373 176.117 -0.066 0.000 1.089 234 I CA -1.160 60.124 61.300 -0.027 0.000 1.041 234 I CB 1.176 39.166 38.000 -0.015 0.000 1.235 234 I HN 0.712 nan 8.210 nan 0.000 0.423 235 G N 2.731 111.487 108.800 -0.074 0.000 2.491 235 G HA2 0.254 4.213 3.960 -0.001 0.000 0.238 235 G HA3 0.254 4.213 3.960 -0.001 0.000 0.238 235 G C 0.884 175.688 174.900 -0.160 0.000 1.277 235 G CA 0.242 45.276 45.100 -0.110 0.000 0.851 235 G HN 1.018 nan 8.290 nan 0.000 0.573 236 S N 0.913 116.470 115.700 -0.238 0.000 2.406 236 S HA 0.177 4.647 4.470 -0.001 0.000 0.228 236 S C 2.044 176.479 174.600 -0.275 0.000 1.020 236 S CA 1.134 59.100 58.200 -0.391 0.000 0.965 236 S CB -0.141 62.697 63.200 -0.602 0.000 0.798 236 S HN 2.298 nan 8.310 nan 0.000 0.488 237 G N -0.272 108.454 108.800 -0.122 0.000 2.175 237 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.244 237 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.244 237 G C -0.166 174.831 174.900 0.162 0.000 0.982 237 G CA 0.150 45.257 45.100 0.011 0.000 0.641 237 G HN 0.486 nan 8.290 nan 0.000 0.527 238 Y N 1.543 121.733 120.300 -0.183 0.000 2.623 238 Y HA 0.455 5.004 4.550 -0.001 0.000 0.341 238 Y C 2.074 177.699 175.900 -0.460 0.000 1.292 238 Y CA -1.350 56.554 58.100 -0.327 0.000 1.840 238 Y CB -0.796 37.342 38.460 -0.538 0.000 1.865 238 Y HN 0.298 nan 8.280 nan 0.000 0.440 239 I N 0.407 120.942 120.570 -0.058 0.000 2.423 239 I HA -0.368 3.802 4.170 -0.001 0.000 0.254 239 I C 2.129 178.195 176.117 -0.084 0.000 1.151 239 I CA 1.263 62.523 61.300 -0.066 0.000 1.421 239 I CB -0.381 37.628 38.000 0.014 0.000 1.079 239 I HN 0.434 nan 8.210 nan 0.000 0.431 240 F N 1.380 121.339 119.950 0.013 0.000 2.408 240 F HA -0.007 4.520 4.527 -0.001 0.000 0.300 240 F C 2.058 177.852 175.800 -0.011 0.000 1.090 240 F CA 0.810 58.801 58.000 -0.015 0.000 1.427 240 F CB -0.898 38.075 39.000 -0.044 0.000 1.070 240 F HN -0.067 nan 8.300 nan 0.000 0.549 241 A N -0.248 122.200 122.820 -0.620 0.000 2.308 241 A HA 0.128 4.447 4.320 -0.001 0.000 0.217 241 A C 1.105 178.552 177.584 -0.228 0.000 1.216 241 A CA 0.342 52.141 52.037 -0.397 0.000 0.864 241 A CB -0.930 17.739 19.000 -0.552 0.000 0.902 241 A HN 0.318 nan 8.150 nan 0.000 0.499 242 T N 0.052 114.493 114.554 -0.188 0.000 2.888 242 T HA 0.430 4.779 4.350 -0.001 0.000 0.301 242 T C 0.291 174.911 174.700 -0.133 0.000 1.001 242 T CA 1.281 63.291 62.100 -0.150 0.000 1.147 242 T CB 0.230 69.030 68.868 -0.114 0.000 0.931 242 T HN 0.478 nan 8.240 nan 0.000 0.541 243 T N 2.168 116.626 114.554 -0.160 0.000 2.641 243 T HA 0.733 5.082 4.350 -0.001 0.000 0.278 243 T C -0.507 174.067 174.700 -0.211 0.000 1.295 243 T CA 0.163 62.162 62.100 -0.169 0.000 1.102 243 T CB 0.756 69.519 68.868 -0.176 0.000 1.820 243 T HN 1.012 nan 8.240 nan 0.000 0.444 244 G N -0.387 108.266 108.800 -0.245 0.000 2.608 244 G HA2 0.571 4.530 3.960 -0.001 0.000 0.291 244 G HA3 0.571 4.530 3.960 -0.001 0.000 0.291 244 G C -2.122 172.612 174.900 -0.277 0.000 1.425 244 G CA -0.559 44.355 45.100 -0.309 0.000 0.787 244 G HN 0.490 nan 8.290 nan 0.000 0.484 245 Y N -0.100 119.875 120.300 -0.542 0.000 2.299 245 Y HA 0.668 5.218 4.550 -0.001 0.000 0.326 245 Y C 0.970 176.434 175.900 -0.728 0.000 1.164 245 Y CA -0.693 57.015 58.100 -0.653 0.000 1.234 245 Y CB 1.612 39.565 38.460 -0.846 0.000 1.219 245 Y HN 0.763 nan 8.280 nan 0.000 0.497 246 G N 2.165 110.846 108.800 -0.199 0.000 2.660 246 G HA2 0.599 4.558 3.960 -0.001 0.000 0.294 246 G HA3 0.599 4.558 3.960 -0.001 0.000 0.294 246 G C -1.534 173.630 174.900 0.439 0.000 1.369 246 G CA -0.931 44.246 45.100 0.128 0.000 0.912 246 G HN 0.507 nan 8.290 nan 0.000 0.479 247 I N 1.433 122.313 120.570 0.517 0.000 2.371 247 I HA 0.420 4.590 4.170 -0.001 0.000 0.290 247 I C 0.885 177.126 176.117 0.206 0.000 1.028 247 I CA -0.363 61.129 61.300 0.319 0.000 1.345 247 I CB 1.562 39.683 38.000 0.202 0.000 1.407 247 I HN 0.533 nan 8.210 nan 0.000 0.501 248 A N 7.724 130.561 122.820 0.029 0.000 2.309 248 A HA 0.786 5.105 4.320 -0.001 0.000 0.298 248 A C -0.696 176.750 177.584 -0.229 0.000 1.165 248 A CA -0.284 51.565 52.037 -0.313 0.000 0.821 248 A CB 0.534 19.265 19.000 -0.448 0.000 1.102 248 A HN 0.586 nan 8.150 nan 0.000 0.500 249 L N 0.680 121.741 121.223 -0.271 0.000 2.303 249 L HA 0.403 4.743 4.340 -0.001 0.000 0.256 249 L C 0.339 177.078 176.870 -0.218 0.000 1.034 249 L CA -0.489 54.249 54.840 -0.169 0.000 0.832 249 L CB 1.374 43.382 42.059 -0.085 0.000 1.403 249 L HN 0.789 nan 8.230 nan 0.000 0.419 250 Q N 0.424 120.127 119.800 -0.161 0.000 2.395 250 Q HA 0.071 4.411 4.340 -0.001 0.000 0.271 250 Q C -0.456 175.432 176.000 -0.187 0.000 1.026 250 Q CA -0.168 55.530 55.803 -0.176 0.000 0.900 250 Q CB 0.470 29.131 28.738 -0.128 0.000 1.266 250 Q HN 0.199 nan 8.270 nan 0.000 0.430 251 K N 0.678 120.964 120.400 -0.190 0.000 2.453 251 K HA 0.048 4.367 4.320 -0.001 0.000 0.280 251 K C 0.623 177.138 176.600 -0.142 0.000 1.045 251 K CA 1.368 57.556 56.287 -0.165 0.000 1.059 251 K CB -0.350 32.060 32.500 -0.149 0.000 0.901 251 K HN 0.774 nan 8.250 nan 0.000 0.475 252 G N 2.361 111.080 108.800 -0.135 0.000 2.143 252 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.249 252 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.249 252 G C 0.142 174.930 174.900 -0.187 0.000 0.981 252 G CA 0.362 45.380 45.100 -0.137 0.000 0.665 252 G HN 0.809 nan 8.290 nan 0.000 0.528 253 S N 1.090 116.667 115.700 -0.205 0.000 2.558 253 S HA 0.361 4.830 4.470 -0.001 0.000 0.293 253 S C 0.128 174.493 174.600 -0.391 0.000 1.292 253 S CA 0.126 58.146 58.200 -0.300 0.000 1.063 253 S CB 0.983 64.056 63.200 -0.212 0.000 0.831 253 S HN 0.298 nan 8.310 nan 0.000 0.499 254 P HA 0.123 nan 4.420 nan 0.000 0.249 254 P C 0.254 177.230 177.300 -0.541 0.000 1.229 254 P CA 0.415 63.087 63.100 -0.713 0.000 0.788 254 P CB -0.104 31.006 31.700 -0.983 0.000 1.072 255 W N 0.472 121.737 121.300 -0.058 0.000 3.114 255 W HA 0.297 4.956 4.660 -0.001 0.000 0.279 255 W C 2.321 178.810 176.519 -0.050 0.000 1.277 255 W CA -0.531 56.777 57.345 -0.062 0.000 1.630 255 W CB -0.066 29.331 29.460 -0.105 0.000 1.087 255 W HN -0.101 nan 8.180 nan 0.000 0.637 256 K N 1.978 122.434 120.400 0.093 0.000 2.063 256 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 256 K C 2.164 178.803 176.600 0.064 0.000 1.048 256 K CA 1.566 57.889 56.287 0.061 0.000 0.928 256 K CB -0.192 32.312 32.500 0.007 0.000 0.713 256 K HN 0.046 nan 8.250 nan 0.000 0.442 257 R N 0.609 121.141 120.500 0.053 0.000 2.080 257 R HA -0.183 4.157 4.340 -0.001 0.000 0.236 257 R C 2.319 178.656 176.300 0.061 0.000 1.137 257 R CA 2.166 58.294 56.100 0.046 0.000 0.943 257 R CB -0.129 30.192 30.300 0.035 0.000 0.846 257 R HN 0.383 nan 8.270 nan 0.000 0.431 258 Q N -0.293 119.573 119.800 0.110 0.000 2.172 258 Q HA -0.092 4.248 4.340 -0.001 0.000 0.200 258 Q C 2.087 178.123 176.000 0.059 0.000 0.964 258 Q CA 0.889 56.750 55.803 0.096 0.000 0.855 258 Q CB 0.124 28.955 28.738 0.155 0.000 0.918 258 Q HN 0.368 nan 8.270 nan 0.000 0.444 259 I N 1.241 121.860 120.570 0.081 0.000 2.252 259 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 259 I C 1.568 177.682 176.117 -0.005 0.000 1.102 259 I CA 1.325 62.655 61.300 0.050 0.000 1.385 259 I CB -0.965 37.078 38.000 0.073 0.000 1.064 259 I HN 0.189 nan 8.210 nan 0.000 0.414 260 D N 0.905 121.315 120.400 0.016 0.000 2.097 260 D HA -0.140 4.500 4.640 -0.001 0.000 0.195 260 D C 2.458 178.725 176.300 -0.055 0.000 0.989 260 D CA 0.990 54.991 54.000 0.001 0.000 0.827 260 D CB -0.275 40.540 40.800 0.025 0.000 0.966 260 D HN 0.253 nan 8.370 nan 0.000 0.456 261 L N 0.657 121.847 121.223 -0.055 0.000 2.042 261 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 261 L C 2.526 179.274 176.870 -0.203 0.000 1.076 261 L CA 1.243 56.031 54.840 -0.087 0.000 0.749 261 L CB -0.399 41.631 42.059 -0.049 0.000 0.893 261 L HN -0.010 nan 8.230 nan 0.000 0.432 262 A N 0.103 122.757 122.820 -0.278 0.000 1.877 262 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 262 A C 2.231 179.165 177.584 -1.084 0.000 1.186 262 A CA 1.420 53.074 52.037 -0.639 0.000 0.620 262 A CB -0.750 17.967 19.000 -0.473 0.000 0.822 262 A HN 0.347 nan 8.150 nan 0.000 0.443 263 L N -0.720 120.157 121.223 -0.576 0.000 2.042 263 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 263 L C 2.592 179.343 176.870 -0.199 0.000 1.076 263 L CA 1.213 55.859 54.840 -0.324 0.000 0.749 263 L CB -0.588 41.441 42.059 -0.048 0.000 0.893 263 L HN 0.376 nan 8.230 nan 0.000 0.432 264 L N -0.728 120.399 121.223 -0.159 0.000 2.083 264 L HA -0.239 4.101 4.340 -0.001 0.000 0.209 264 L C 2.729 179.553 176.870 -0.077 0.000 1.083 264 L CA 1.153 55.952 54.840 -0.068 0.000 0.752 264 L CB -0.432 41.599 42.059 -0.047 0.000 0.899 264 L HN 0.379 nan 8.230 nan 0.000 0.433 265 Q N -0.206 119.479 119.800 -0.190 0.000 2.050 265 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 265 Q C 2.266 178.296 176.000 0.050 0.000 0.980 265 Q CA 1.755 57.492 55.803 -0.110 0.000 0.840 265 Q CB -0.023 28.601 28.738 -0.191 0.000 0.898 265 Q HN 0.349 nan 8.270 nan 0.000 0.424 266 F N -0.144 119.814 119.950 0.013 0.000 2.134 266 F HA -0.167 4.359 4.527 -0.001 0.000 0.299 266 F C 2.337 178.158 175.800 0.034 0.000 1.097 266 F CA 0.573 58.581 58.000 0.012 0.000 1.264 266 F CB -1.180 37.814 39.000 -0.011 0.000 1.001 266 F HN -0.047 nan 8.300 nan 0.000 0.479 267 V N 0.185 120.228 119.914 0.215 0.000 2.295 267 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 267 V C 2.716 178.879 176.094 0.115 0.000 1.049 267 V CA 2.029 64.423 62.300 0.157 0.000 1.024 267 V CB -1.514 30.384 31.823 0.124 0.000 0.648 267 V HN 0.442 nan 8.190 nan 0.000 0.447 268 G N -0.463 108.390 108.800 0.089 0.000 2.408 268 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.217 268 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.217 268 G C 1.149 176.093 174.900 0.073 0.000 1.150 268 G CA 0.902 46.042 45.100 0.068 0.000 0.776 268 G HN 0.527 nan 8.290 nan 0.000 0.542 269 D N 0.169 120.626 120.400 0.095 0.000 2.355 269 D HA 0.142 4.782 4.640 -0.001 0.000 0.218 269 D C 2.029 178.377 176.300 0.081 0.000 1.004 269 D CA 0.951 55.003 54.000 0.087 0.000 0.880 269 D CB 0.151 41.015 40.800 0.105 0.000 0.911 269 D HN 0.417 nan 8.370 nan 0.000 0.528 270 G N 1.345 110.201 108.800 0.093 0.000 2.175 270 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.244 270 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.244 270 G C 0.940 175.888 174.900 0.080 0.000 0.982 270 G CA 0.294 45.443 45.100 0.082 0.000 0.641 270 G HN 0.354 nan 8.290 nan 0.000 0.527 271 E N -0.978 119.274 120.200 0.087 0.000 2.106 271 E HA -0.033 4.317 4.350 -0.001 0.000 0.192 271 E C 2.416 179.040 176.600 0.041 0.000 0.984 271 E CA 1.427 57.844 56.400 0.028 0.000 0.806 271 E CB -0.119 29.557 29.700 -0.040 0.000 0.750 271 E HN 0.529 nan 8.360 nan 0.000 0.458 272 M N 1.132 120.805 119.600 0.121 0.000 2.132 272 M HA -0.156 4.323 4.480 -0.001 0.000 0.263 272 M C 1.984 178.403 176.300 0.199 0.000 1.065 272 M CA 1.596 56.998 55.300 0.171 0.000 1.122 272 M CB -0.047 32.694 32.600 0.234 0.000 1.365 272 M HN -0.087 nan 8.290 nan 0.000 0.411 273 E N 0.219 120.512 120.200 0.155 0.000 2.058 273 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 273 E C 1.731 178.413 176.600 0.136 0.000 0.997 273 E CA 2.214 58.697 56.400 0.139 0.000 0.801 273 E CB -0.263 29.496 29.700 0.099 0.000 0.746 273 E HN 0.687 nan 8.360 nan 0.000 0.450 274 E N 0.036 120.300 120.200 0.105 0.000 2.077 274 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 274 E C 2.289 178.971 176.600 0.136 0.000 0.989 274 E CA 1.183 57.635 56.400 0.087 0.000 0.800 274 E CB -0.184 29.543 29.700 0.044 0.000 0.746 274 E HN 0.344 nan 8.360 nan 0.000 0.452 275 L N 0.939 122.272 121.223 0.184 0.000 2.093 275 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 275 L C 2.280 179.484 176.870 0.555 0.000 1.085 275 L CA 1.215 56.252 54.840 0.329 0.000 0.755 275 L CB -0.312 41.843 42.059 0.161 0.000 0.904 275 L HN 0.149 nan 8.230 nan 0.000 0.435 276 E N -0.723 119.767 120.200 0.483 0.000 2.110 276 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 276 E C 2.032 178.770 176.600 0.229 0.000 0.988 276 E CA 1.672 58.287 56.400 0.358 0.000 0.804 276 E CB -0.113 29.731 29.700 0.241 0.000 0.745 276 E HN 0.418 nan 8.360 nan 0.000 0.458 277 T N 1.366 116.026 114.554 0.176 0.000 2.821 277 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 277 T C 1.784 176.525 174.700 0.069 0.000 1.046 277 T CA 0.613 62.773 62.100 0.101 0.000 1.139 277 T CB -0.115 68.794 68.868 0.068 0.000 0.871 277 T HN 0.016 nan 8.240 nan 0.000 0.454 278 L N -0.867 120.398 121.223 0.069 0.000 2.072 278 L HA 0.104 4.443 4.340 -0.001 0.000 0.205 278 L C 1.484 178.237 176.870 -0.195 0.000 1.079 278 L CA 1.629 56.401 54.840 -0.113 0.000 0.752 278 L CB -0.322 41.628 42.059 -0.181 0.000 0.906 278 L HN 0.374 nan 8.230 nan 0.000 0.436 279 W N -2.123 119.251 121.300 0.123 0.000 2.871 279 W HA 0.275 4.934 4.660 -0.001 0.000 0.267 279 W C 1.733 178.268 176.519 0.027 0.000 1.180 279 W CA -0.085 57.308 57.345 0.080 0.000 1.463 279 W CB 0.193 29.726 29.460 0.121 0.000 0.966 279 W HN -0.144 nan 8.180 nan 0.000 0.605 280 L N 0.416 121.782 121.223 0.238 0.000 2.664 280 L HA 0.222 4.561 4.340 -0.001 0.000 0.233 280 L C 1.240 178.229 176.870 0.198 0.000 1.113 280 L CA 0.133 55.074 54.840 0.167 0.000 0.896 280 L CB -0.927 41.104 42.059 -0.046 0.000 1.163 280 L HN -0.224 nan 8.230 nan 0.000 0.497 281 T N -1.077 113.562 114.554 0.142 0.000 2.855 281 T HA 0.427 4.777 4.350 -0.001 0.000 0.314 281 T C 0.413 175.138 174.700 0.041 0.000 1.077 281 T CA -0.008 62.139 62.100 0.079 0.000 1.095 281 T CB 1.661 70.561 68.868 0.052 0.000 0.987 281 T HN 0.170 nan 8.240 nan 0.000 0.546 282 G N -0.294 108.508 108.800 0.003 0.000 2.600 282 G HA2 0.648 4.608 3.960 -0.001 0.000 0.303 282 G HA3 0.648 4.608 3.960 -0.001 0.000 0.303 282 G C 0.022 174.899 174.900 -0.038 0.000 1.253 282 G CA -0.834 44.236 45.100 -0.050 0.000 0.974 282 G HN 0.876 nan 8.290 nan 0.000 0.483 283 I N -1.172 119.362 120.570 -0.060 0.000 4.338 283 I HA 0.218 4.388 4.170 -0.001 0.000 0.315 283 I C 0.388 176.474 176.117 -0.051 0.000 1.262 283 I CA -0.130 61.144 61.300 -0.043 0.000 1.298 283 I CB 0.531 38.502 38.000 -0.048 0.000 1.257 283 I HN 0.352 nan 8.210 nan 0.000 0.444 284 c N 3.076 121.623 118.600 -0.089 0.000 2.648 284 c HA 0.176 4.746 4.570 -0.001 0.000 0.419 284 c C 0.559 174.592 174.090 -0.096 0.000 1.352 284 c CA -0.379 55.862 56.329 -0.147 0.000 1.816 284 c CB -1.251 41.164 42.510 -0.159 0.000 2.598 284 c HN 0.496 nan 8.230 nan 0.000 0.598 285 H N 0.000 119.059 119.070 -0.018 0.000 2.539 285 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 285 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 285 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 285 H HN 0.000 nan 8.280 nan 0.000 0.496