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 1nhy_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQGTLYANFR IRTWVPRGLV KALKLDVKVV TPDAAAEQFA RDFPLKKVPA DATA SEQUENCE FVGPKGYKLT EAXAINYYLV KLSQDDKXKT QLLGADDDLN AQAQIIRWQS DATA SEQUENCE LANSDLCIQI ANTIVPLKGG APYNKKSVDS AXDAVDKIVD IFENRLKNYT DATA SEQUENCE YLATENISLA DLVAASIFTR YFESLFGTEW RAQHPAIVRW FNTVRASPFL DATA SEQUENCE KDEYKDFKFA DKPLSPPQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.646 174.600 0.077 0.000 1.055 2 S CA 0.000 58.228 58.200 0.047 0.000 1.107 2 S CB 0.000 63.225 63.200 0.041 0.000 0.593 3 Q N 2.035 121.898 119.800 0.105 0.000 2.482 3 Q HA 0.442 4.783 4.340 0.002 0.000 0.209 3 Q C 0.992 177.162 176.000 0.283 0.000 0.961 3 Q CA 0.699 56.612 55.803 0.184 0.000 0.945 3 Q CB 0.388 29.233 28.738 0.178 0.000 1.012 3 Q HN 0.892 nan 8.270 nan 0.000 0.515 4 G N -0.115 108.766 108.800 0.135 0.000 2.408 4 G HA2 -0.117 3.844 3.960 0.002 0.000 0.682 4 G HA3 -0.117 3.844 3.960 0.002 0.000 0.682 4 G C -0.892 173.934 174.900 -0.123 0.000 1.303 4 G CA -0.929 44.146 45.100 -0.043 0.000 0.966 4 G HN -0.000 nan 8.290 nan 0.000 0.560 5 T N 0.151 114.459 114.554 -0.409 0.000 2.863 5 T HA 0.590 4.941 4.350 0.002 0.000 0.285 5 T C -0.725 173.769 174.700 -0.343 0.000 1.009 5 T CA -0.357 61.543 62.100 -0.332 0.000 0.989 5 T CB 1.720 70.341 68.868 -0.412 0.000 1.004 5 T HN 1.325 nan 8.240 nan 0.000 0.455 6 L N 3.907 125.049 121.223 -0.134 0.000 2.337 6 L HA 0.486 4.827 4.340 0.002 0.000 0.269 6 L C -1.427 175.379 176.870 -0.107 0.000 1.018 6 L CA -0.756 54.102 54.840 0.029 0.000 0.876 6 L CB -0.197 41.972 42.059 0.183 0.000 1.236 6 L HN 0.577 nan 8.230 nan 0.000 0.436 7 Y N 4.364 124.635 120.300 -0.047 0.000 2.587 7 Y HA 0.526 5.077 4.550 0.000 0.000 0.344 7 Y C 0.744 176.543 175.900 -0.168 0.000 1.061 7 Y CA 0.532 58.563 58.100 -0.116 0.000 1.370 7 Y CB 0.512 38.941 38.460 -0.052 0.000 1.163 7 Y HN 0.752 nan 8.280 nan 0.000 0.527 8 A N 3.781 126.561 122.820 -0.066 0.000 2.465 8 A HA 0.492 4.814 4.320 0.002 0.000 0.292 8 A C -0.631 176.841 177.584 -0.186 0.000 1.041 8 A CA -1.100 50.866 52.037 -0.118 0.000 0.718 8 A CB 0.764 19.699 19.000 -0.107 0.000 1.266 8 A HN 0.721 nan 8.150 nan 0.000 0.403 9 N N 0.413 119.028 118.700 -0.141 0.000 2.460 9 N HA 0.552 5.293 4.740 0.002 0.000 0.296 9 N C -0.734 174.698 175.510 -0.131 0.000 1.319 9 N CA -0.499 52.520 53.050 -0.052 0.000 0.945 9 N CB -0.040 38.462 38.487 0.025 0.000 1.096 9 N HN 0.358 nan 8.380 nan 0.000 0.538 10 F N -0.864 119.124 119.950 0.064 0.000 2.334 10 F HA 0.458 4.986 4.527 0.002 0.000 0.343 10 F C 0.552 176.491 175.800 0.231 0.000 1.136 10 F CA -0.574 57.520 58.000 0.158 0.000 1.237 10 F CB 0.446 39.500 39.000 0.090 0.000 1.525 10 F HN 0.133 nan 8.300 nan 0.000 0.528 11 R N 1.300 121.968 120.500 0.280 0.000 2.740 11 R HA 0.445 4.786 4.340 0.002 0.000 0.282 11 R C 1.154 177.398 176.300 -0.094 0.000 0.969 11 R CA -0.877 55.286 56.100 0.106 0.000 0.918 11 R CB 1.630 31.943 30.300 0.022 0.000 1.175 11 R HN 0.306 nan 8.270 nan 0.000 0.464 12 I N 2.710 122.988 120.570 -0.488 0.000 2.143 12 I HA -0.375 3.797 4.170 0.002 0.000 0.245 12 I C 2.263 178.101 176.117 -0.466 0.000 1.068 12 I CA 1.908 62.588 61.300 -1.032 0.000 1.326 12 I CB -0.700 36.841 38.000 -0.765 0.000 1.028 12 I HN 0.693 nan 8.210 nan 0.000 0.412 13 R N -0.158 120.220 120.500 -0.204 0.000 2.341 13 R HA -0.101 4.240 4.340 0.002 0.000 0.213 13 R C 1.526 177.832 176.300 0.010 0.000 1.082 13 R CA 1.493 57.553 56.100 -0.067 0.000 1.017 13 R CB -0.807 29.469 30.300 -0.041 0.000 0.860 13 R HN 0.222 nan 8.270 nan 0.000 0.473 14 T N -0.234 114.350 114.554 0.050 0.000 3.037 14 T HA 0.031 4.382 4.350 0.002 0.000 0.251 14 T C 0.679 175.507 174.700 0.213 0.000 1.079 14 T CA 0.001 62.160 62.100 0.098 0.000 1.067 14 T CB -0.061 68.829 68.868 0.037 0.000 0.948 14 T HN 0.287 nan 8.240 nan 0.000 0.496 15 W N 1.698 122.971 121.300 -0.046 0.000 2.311 15 W HA -0.135 4.526 4.660 0.002 0.000 0.326 15 W C 2.306 178.838 176.519 0.021 0.000 1.239 15 W CA 0.121 57.452 57.345 -0.023 0.000 1.258 15 W CB -1.631 27.829 29.460 0.000 0.000 1.165 15 W HN 0.014 nan 8.180 nan 0.000 0.466 16 V N 1.182 121.279 119.914 0.304 0.000 2.255 16 V HA -0.269 3.852 4.120 0.002 0.000 0.247 16 V C -0.276 175.912 176.094 0.157 0.000 1.051 16 V CA 2.543 64.974 62.300 0.217 0.000 1.018 16 V CB -2.228 29.703 31.823 0.179 0.000 0.641 16 V HN -0.012 nan 8.190 nan 0.000 0.445 17 P HA -0.202 nan 4.420 nan 0.000 0.215 17 P C 1.810 179.151 177.300 0.068 0.000 1.157 17 P CA 1.702 64.855 63.100 0.087 0.000 0.874 17 P CB -0.120 31.623 31.700 0.071 0.000 0.790 18 R N -0.433 120.092 120.500 0.042 0.000 2.073 18 R HA -0.101 4.240 4.340 0.002 0.000 0.234 18 R C 2.390 178.700 176.300 0.017 0.000 1.134 18 R CA 2.070 58.164 56.100 -0.011 0.000 0.952 18 R CB -1.306 28.931 30.300 -0.105 0.000 0.850 18 R HN 0.157 nan 8.270 nan 0.000 0.433 19 G N 0.956 109.793 108.800 0.062 0.000 2.422 19 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 19 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 19 G C 1.479 176.442 174.900 0.105 0.000 1.146 19 G CA 0.679 45.828 45.100 0.082 0.000 0.769 19 G HN 0.247 nan 8.290 nan 0.000 0.547 20 L N 0.230 121.543 121.223 0.151 0.000 2.046 20 L HA -0.121 4.220 4.340 0.002 0.000 0.208 20 L C 3.031 179.948 176.870 0.078 0.000 1.077 20 L CA 0.648 55.585 54.840 0.161 0.000 0.747 20 L CB -0.469 41.667 42.059 0.129 0.000 0.896 20 L HN 0.119 nan 8.230 nan 0.000 0.432 21 V N -0.112 119.834 119.914 0.052 0.000 2.261 21 V HA -0.298 3.823 4.120 0.002 0.000 0.246 21 V C 2.420 178.517 176.094 0.006 0.000 1.047 21 V CA 1.850 64.170 62.300 0.033 0.000 1.015 21 V CB -0.660 31.186 31.823 0.038 0.000 0.642 21 V HN 0.438 nan 8.190 nan 0.000 0.446 22 K N 0.927 121.320 120.400 -0.012 0.000 1.969 22 K HA -0.160 4.161 4.320 0.002 0.000 0.216 22 K C 2.404 178.956 176.600 -0.080 0.000 1.048 22 K CA 1.675 57.935 56.287 -0.044 0.000 0.948 22 K CB -0.756 31.711 32.500 -0.055 0.000 0.726 22 K HN 0.403 nan 8.250 nan 0.000 0.442 23 A N 1.657 124.395 122.820 -0.136 0.000 1.927 23 A HA -0.170 4.151 4.320 0.002 0.000 0.220 23 A C 2.101 179.596 177.584 -0.149 0.000 1.185 23 A CA 1.602 53.481 52.037 -0.264 0.000 0.639 23 A CB -0.804 17.827 19.000 -0.615 0.000 0.820 23 A HN 0.250 nan 8.150 nan 0.000 0.451 24 L N -1.671 119.527 121.223 -0.042 0.000 2.599 24 L HA 0.027 4.369 4.340 0.002 0.000 0.230 24 L C 0.339 177.199 176.870 -0.017 0.000 1.141 24 L CA 0.330 55.167 54.840 -0.005 0.000 0.877 24 L CB -0.207 41.872 42.059 0.033 0.000 1.009 24 L HN 0.370 nan 8.230 nan 0.000 0.447 25 K N 0.783 121.166 120.400 -0.028 0.000 3.071 25 K HA -0.181 4.141 4.320 0.002 0.000 0.265 25 K C -0.075 176.524 176.600 -0.002 0.000 1.060 25 K CA 0.383 56.658 56.287 -0.020 0.000 0.767 25 K CB -1.767 30.717 32.500 -0.026 0.000 1.241 25 K HN 0.328 nan 8.250 nan 0.000 0.486 26 L N 0.688 121.917 121.223 0.010 0.000 2.456 26 L HA 0.017 4.359 4.340 0.002 0.000 0.272 26 L C 1.407 178.302 176.870 0.041 0.000 1.189 26 L CA 0.052 54.909 54.840 0.028 0.000 0.846 26 L CB 0.249 42.333 42.059 0.042 0.000 1.111 26 L HN 0.072 nan 8.230 nan 0.000 0.475 27 D N 2.250 122.681 120.400 0.052 0.000 2.856 27 D HA 0.098 4.740 4.640 0.002 0.000 0.242 27 D C -0.559 175.790 176.300 0.082 0.000 1.226 27 D CA 0.024 54.055 54.000 0.053 0.000 0.855 27 D CB 0.005 40.833 40.800 0.047 0.000 1.065 27 D HN 0.059 nan 8.370 nan 0.000 0.462 28 V N 1.471 121.444 119.914 0.100 0.000 2.427 28 V HA 0.190 4.311 4.120 0.002 0.000 0.286 28 V C 0.485 176.620 176.094 0.069 0.000 1.034 28 V CA -1.050 61.335 62.300 0.143 0.000 0.893 28 V CB 1.900 33.877 31.823 0.257 0.000 0.982 28 V HN 0.041 nan 8.190 nan 0.000 0.452 29 K N 3.947 124.361 120.400 0.023 0.000 2.339 29 K HA 0.473 4.794 4.320 0.002 0.000 0.286 29 K C -1.022 175.540 176.600 -0.062 0.000 1.050 29 K CA -0.303 55.964 56.287 -0.033 0.000 0.956 29 K CB 1.045 33.500 32.500 -0.075 0.000 0.990 29 K HN 0.503 nan 8.250 nan 0.000 0.475 30 V N 5.084 124.965 119.914 -0.054 0.000 2.435 30 V HA 0.445 4.566 4.120 0.002 0.000 0.290 30 V C -0.381 175.657 176.094 -0.092 0.000 1.030 30 V CA -0.721 61.534 62.300 -0.075 0.000 0.881 30 V CB 1.479 33.268 31.823 -0.057 0.000 0.983 30 V HN 0.613 nan 8.190 nan 0.000 0.445 31 V N 2.343 122.182 119.914 -0.126 0.000 3.147 31 V HA 0.619 4.741 4.120 0.002 0.000 0.306 31 V C -0.226 175.837 176.094 -0.053 0.000 1.209 31 V CA -0.652 61.598 62.300 -0.083 0.000 1.023 31 V CB 2.411 34.161 31.823 -0.121 0.000 1.059 31 V HN 0.866 nan 8.190 nan 0.000 0.435 32 T N 1.255 115.804 114.554 -0.008 0.000 2.895 32 T HA 0.478 4.829 4.350 0.002 0.000 0.283 32 T C -1.948 172.710 174.700 -0.070 0.000 1.014 32 T CA -1.922 60.157 62.100 -0.035 0.000 1.037 32 T CB 1.951 70.849 68.868 0.050 0.000 1.006 32 T HN 0.447 nan 8.240 nan 0.000 0.468 33 P HA -0.115 nan 4.420 nan 0.000 0.217 33 P C 0.679 177.920 177.300 -0.098 0.000 1.158 33 P CA 1.372 64.239 63.100 -0.389 0.000 0.887 33 P CB 0.062 31.372 31.700 -0.651 0.000 0.792 34 D N -0.972 119.394 120.400 -0.058 0.000 2.182 34 D HA -0.123 4.519 4.640 0.002 0.000 0.201 34 D C 1.920 178.232 176.300 0.021 0.000 0.986 34 D CA 1.413 55.411 54.000 -0.003 0.000 0.847 34 D CB -0.784 40.019 40.800 0.005 0.000 0.942 34 D HN 0.127 nan 8.370 nan 0.000 0.467 35 A N -0.240 122.596 122.820 0.028 0.000 2.066 35 A HA 0.431 4.752 4.320 0.002 0.000 0.218 35 A C 1.147 178.768 177.584 0.063 0.000 1.157 35 A CA 1.094 53.156 52.037 0.042 0.000 0.670 35 A CB 0.182 19.206 19.000 0.041 0.000 0.804 35 A HN 0.196 nan 8.150 nan 0.000 0.453 36 A N -1.712 121.163 122.820 0.092 0.000 2.730 36 A HA 0.588 4.909 4.320 0.002 0.000 0.280 36 A C 0.525 178.219 177.584 0.183 0.000 1.307 36 A CA 0.404 52.523 52.037 0.138 0.000 0.933 36 A CB -0.472 18.631 19.000 0.171 0.000 1.431 36 A HN 1.017 nan 8.150 nan 0.000 0.601 37 A N 0.333 123.231 122.820 0.130 0.000 2.123 37 A HA 0.117 4.439 4.320 0.002 0.000 0.214 37 A C 1.417 179.085 177.584 0.139 0.000 1.152 37 A CA 1.420 53.553 52.037 0.161 0.000 0.728 37 A CB -0.249 18.824 19.000 0.121 0.000 0.814 37 A HN 0.724 nan 8.150 nan 0.000 0.464 38 E N -0.564 119.700 120.200 0.107 0.000 2.204 38 E HA -0.168 4.183 4.350 0.002 0.000 0.194 38 E C 1.889 178.538 176.600 0.081 0.000 0.989 38 E CA 0.956 57.401 56.400 0.076 0.000 0.824 38 E CB 0.009 29.747 29.700 0.063 0.000 0.756 38 E HN 0.479 nan 8.360 nan 0.000 0.477 39 Q N -0.590 119.292 119.800 0.137 0.000 2.324 39 Q HA 0.019 4.360 4.340 0.002 0.000 0.207 39 Q C 1.780 177.832 176.000 0.087 0.000 0.928 39 Q CA 0.316 56.218 55.803 0.165 0.000 0.890 39 Q CB -0.019 28.895 28.738 0.293 0.000 1.001 39 Q HN 0.274 nan 8.270 nan 0.000 0.517 40 F N 1.532 121.361 119.950 -0.202 0.000 2.134 40 F HA -0.158 4.370 4.527 0.002 0.000 0.299 40 F C 1.980 177.628 175.800 -0.254 0.000 1.097 40 F CA 1.543 59.168 58.000 -0.625 0.000 1.264 40 F CB -0.297 38.400 39.000 -0.506 0.000 1.001 40 F HN 0.040 nan 8.300 nan 0.000 0.479 41 A N 0.684 123.400 122.820 -0.173 0.000 1.873 41 A HA -0.173 4.148 4.320 0.002 0.000 0.215 41 A C 2.411 179.872 177.584 -0.204 0.000 1.186 41 A CA 1.536 53.440 52.037 -0.222 0.000 0.616 41 A CB -0.884 18.074 19.000 -0.070 0.000 0.823 41 A HN 0.468 nan 8.150 nan 0.000 0.442 42 R N -0.381 120.044 120.500 -0.125 0.000 2.105 42 R HA -0.184 4.158 4.340 0.002 0.000 0.239 42 R C 0.857 177.048 176.300 -0.181 0.000 1.135 42 R CA 2.053 58.086 56.100 -0.113 0.000 0.967 42 R CB -0.293 29.977 30.300 -0.049 0.000 0.861 42 R HN 0.417 nan 8.270 nan 0.000 0.442 43 D N -0.957 119.315 120.400 -0.212 0.000 2.240 43 D HA 0.009 4.650 4.640 0.002 0.000 0.206 43 D C -0.215 175.587 176.300 -0.829 0.000 0.963 43 D CA 0.954 54.731 54.000 -0.372 0.000 0.863 43 D CB 0.326 41.091 40.800 -0.057 0.000 0.973 43 D HN 0.191 nan 8.370 nan 0.000 0.501 44 F N -0.532 119.126 119.950 -0.488 0.000 2.710 44 F HA 0.293 4.823 4.527 0.004 0.000 0.345 44 F C -1.916 173.575 175.800 -0.514 0.000 1.362 44 F CA -1.755 55.935 58.000 -0.517 0.000 1.175 44 F CB 2.060 40.644 39.000 -0.693 0.000 1.561 44 F HN -0.232 nan 8.300 nan 0.000 0.593 45 P HA -0.187 nan 4.420 nan 0.000 0.219 45 P C 1.326 178.542 177.300 -0.140 0.000 1.145 45 P CA 1.555 64.546 63.100 -0.183 0.000 0.813 45 P CB 0.127 31.741 31.700 -0.144 0.000 0.771 46 L N -1.496 119.657 121.223 -0.117 0.000 2.599 46 L HA 0.071 4.412 4.340 0.002 0.000 0.230 46 L C 0.678 177.509 176.870 -0.066 0.000 1.141 46 L CA 0.121 54.923 54.840 -0.063 0.000 0.877 46 L CB -0.892 41.155 42.059 -0.020 0.000 1.009 46 L HN -0.073 nan 8.230 nan 0.000 0.447 47 K N 1.333 121.613 120.400 -0.199 0.000 3.213 47 K HA -0.235 4.086 4.320 0.002 0.000 0.266 47 K C 0.295 176.996 176.600 0.168 0.000 0.911 47 K CA 0.797 56.976 56.287 -0.179 0.000 0.684 47 K CB -1.109 31.432 32.500 0.068 0.000 1.402 47 K HN 0.333 nan 8.250 nan 0.000 0.465 48 K N 0.740 121.204 120.400 0.107 0.000 2.166 48 K HA 0.565 4.887 4.320 0.002 0.000 0.245 48 K C -0.843 175.870 176.600 0.188 0.000 0.967 48 K CA -0.736 55.640 56.287 0.148 0.000 0.863 48 K CB 1.883 34.423 32.500 0.066 0.000 1.107 48 K HN -0.014 nan 8.250 nan 0.000 0.436 49 V N 3.323 123.301 119.914 0.106 0.000 3.007 49 V HA 0.399 4.521 4.120 0.002 0.000 0.311 49 V C -2.466 173.637 176.094 0.014 0.000 1.120 49 V CA -2.262 60.063 62.300 0.043 0.000 0.980 49 V CB 2.347 34.169 31.823 -0.002 0.000 1.033 49 V HN 0.805 nan 8.190 nan 0.000 0.429 50 P HA 0.458 nan 4.420 nan 0.000 0.271 50 P C -1.386 175.881 177.300 -0.055 0.000 1.218 50 P CA -0.056 63.042 63.100 -0.004 0.000 0.780 50 P CB 0.745 32.459 31.700 0.024 0.000 0.901 51 A N 2.843 125.594 122.820 -0.115 0.000 2.381 51 A HA 0.657 4.978 4.320 0.002 0.000 0.299 51 A C -1.575 175.945 177.584 -0.106 0.000 1.049 51 A CA -0.435 51.329 52.037 -0.455 0.000 0.715 51 A CB 0.482 18.759 19.000 -1.205 0.000 1.222 51 A HN 0.462 nan 8.150 nan 0.000 0.428 52 F N 2.686 122.600 119.950 -0.059 0.000 2.522 52 F HA 0.751 5.280 4.527 0.004 0.000 0.324 52 F C -0.916 175.028 175.800 0.241 0.000 1.077 52 F CA -0.709 57.334 58.000 0.072 0.000 0.944 52 F CB 2.180 41.172 39.000 -0.014 0.000 1.175 52 F HN 0.365 nan 8.300 nan 0.000 0.468 53 V N 4.840 124.180 119.914 -0.957 0.000 2.524 53 V HA 0.655 4.777 4.120 0.002 0.000 0.297 53 V C 0.074 175.669 176.094 -0.831 0.000 1.035 53 V CA -0.486 61.496 62.300 -0.531 0.000 0.867 53 V CB 0.962 32.726 31.823 -0.098 0.000 1.004 53 V HN 1.051 nan 8.190 nan 0.000 0.426 54 G N 4.628 113.262 108.800 -0.277 0.000 2.705 54 G HA2 0.778 4.739 3.960 0.002 0.000 0.299 54 G HA3 0.778 4.739 3.960 0.002 0.000 0.299 54 G C -2.925 172.040 174.900 0.108 0.000 1.315 54 G CA -1.776 43.368 45.100 0.074 0.000 1.045 54 G HN 0.528 nan 8.290 nan 0.000 0.517 55 P HA 0.137 nan 4.420 nan 0.000 0.271 55 P C -0.036 177.333 177.300 0.115 0.000 1.244 55 P CA 0.001 63.161 63.100 0.099 0.000 0.793 55 P CB 0.400 32.159 31.700 0.097 0.000 0.984 56 K N -0.403 120.044 120.400 0.078 0.000 3.426 56 K HA -0.213 4.109 4.320 0.002 0.000 0.315 56 K C 0.945 177.594 176.600 0.082 0.000 1.293 56 K CA 1.354 57.686 56.287 0.074 0.000 0.955 56 K CB -2.518 30.031 32.500 0.082 0.000 1.238 56 K HN 1.042 nan 8.250 nan 0.000 0.441 57 G N 0.607 109.451 108.800 0.074 0.000 2.176 57 G HA2 -0.384 3.578 3.960 0.002 0.000 0.252 57 G HA3 -0.384 3.578 3.960 0.002 0.000 0.252 57 G C -0.144 174.803 174.900 0.079 0.000 1.024 57 G CA 0.509 45.635 45.100 0.044 0.000 0.755 57 G HN 0.439 nan 8.290 nan 0.000 0.507 58 Y N 1.361 121.666 120.300 0.009 0.000 2.442 58 Y HA 0.541 5.092 4.550 0.000 0.000 0.330 58 Y C 0.568 176.473 175.900 0.009 0.000 1.129 58 Y CA -0.220 57.896 58.100 0.028 0.000 1.365 58 Y CB 0.575 39.092 38.460 0.094 0.000 1.233 58 Y HN 0.246 nan 8.280 nan 0.000 0.529 59 K N 5.599 125.650 120.400 -0.582 0.000 2.328 59 K HA 0.718 5.039 4.320 0.002 0.000 0.246 59 K C -1.975 174.245 176.600 -0.633 0.000 0.955 59 K CA -1.147 54.858 56.287 -0.471 0.000 0.817 59 K CB 2.313 34.558 32.500 -0.425 0.000 1.208 59 K HN 0.572 nan 8.250 nan 0.000 0.432 60 L N 0.350 121.475 121.223 -0.163 0.000 2.612 60 L HA 0.514 4.855 4.340 0.002 0.000 0.256 60 L C -1.302 175.653 176.870 0.143 0.000 0.949 60 L CA 0.042 54.819 54.840 -0.105 0.000 0.867 60 L CB 2.242 44.158 42.059 -0.237 0.000 1.417 60 L HN 0.897 nan 8.230 nan 0.000 0.414 61 T N -0.695 113.920 114.554 0.102 0.000 2.696 61 T HA 0.846 5.197 4.350 0.002 0.000 0.291 61 T C -1.396 173.344 174.700 0.067 0.000 1.095 61 T CA -0.563 61.592 62.100 0.091 0.000 1.026 61 T CB 1.780 70.715 68.868 0.112 0.000 1.390 61 T HN 0.837 nan 8.240 nan 0.000 0.513 62 E N -0.716 119.516 120.200 0.053 0.000 7.494 62 E HA -0.001 4.350 4.350 0.002 0.000 0.356 62 E C 0.315 176.949 176.600 0.058 0.000 0.670 62 E CA 0.372 56.802 56.400 0.049 0.000 1.219 62 E CB -1.560 28.169 29.700 0.048 0.000 0.933 62 E HN 1.348 nan 8.360 nan 0.000 0.264 66 I N 1.766 122.416 120.570 0.134 0.000 2.208 66 I HA -0.299 3.872 4.170 0.002 0.000 0.245 66 I C 2.174 178.358 176.117 0.111 0.000 1.097 66 I CA 2.050 63.405 61.300 0.091 0.000 1.363 66 I CB -0.536 37.503 38.000 0.064 0.000 1.051 66 I HN 0.521 nan 8.210 nan 0.000 0.413 67 N N -0.133 118.643 118.700 0.126 0.000 2.036 67 N HA -0.293 4.449 4.740 0.002 0.000 0.195 67 N C 2.013 177.604 175.510 0.135 0.000 1.037 67 N CA 1.687 54.808 53.050 0.119 0.000 0.855 67 N CB -0.319 38.244 38.487 0.126 0.000 1.033 67 N HN 0.321 nan 8.380 nan 0.000 0.423 68 Y N 0.568 120.909 120.300 0.069 0.000 2.145 68 Y HA -0.304 4.247 4.550 0.002 0.000 0.286 68 Y C 2.309 178.244 175.900 0.057 0.000 1.145 68 Y CA 1.472 59.608 58.100 0.060 0.000 1.148 68 Y CB -0.657 37.846 38.460 0.073 0.000 0.981 68 Y HN 0.139 nan 8.280 nan 0.000 0.507 69 Y N 0.329 120.634 120.300 0.008 0.000 2.070 69 Y HA -0.325 4.226 4.550 0.002 0.000 0.280 69 Y C 2.250 178.006 175.900 -0.239 0.000 1.148 69 Y CA 2.332 60.359 58.100 -0.122 0.000 1.125 69 Y CB -0.672 37.755 38.460 -0.055 0.000 0.975 69 Y HN 0.155 nan 8.280 nan 0.000 0.492 70 L N -1.167 120.043 121.223 -0.022 0.000 1.990 70 L HA -0.308 4.033 4.340 0.002 0.000 0.213 70 L C 2.367 179.150 176.870 -0.144 0.000 1.072 70 L CA 1.543 56.324 54.840 -0.098 0.000 0.755 70 L CB -1.084 40.951 42.059 -0.040 0.000 0.889 70 L HN 0.130 nan 8.230 nan 0.000 0.432 71 V N -0.283 119.550 119.914 -0.136 0.000 2.282 71 V HA -0.306 3.815 4.120 0.002 0.000 0.249 71 V C 2.580 178.537 176.094 -0.228 0.000 1.057 71 V CA 1.714 63.928 62.300 -0.143 0.000 1.032 71 V CB -0.605 31.139 31.823 -0.133 0.000 0.645 71 V HN 0.410 nan 8.190 nan 0.000 0.447 72 K N -0.324 119.840 120.400 -0.395 0.000 2.211 72 K HA -0.008 4.313 4.320 0.002 0.000 0.203 72 K C 2.007 178.412 176.600 -0.324 0.000 1.050 72 K CA 0.986 57.029 56.287 -0.407 0.000 0.945 72 K CB -0.481 31.667 32.500 -0.587 0.000 0.732 72 K HN 0.416 nan 8.250 nan 0.000 0.451 73 L N 1.307 122.330 121.223 -0.334 0.000 2.201 73 L HA -0.077 4.264 4.340 0.002 0.000 0.212 73 L C 1.381 178.173 176.870 -0.130 0.000 1.105 73 L CA 0.161 54.858 54.840 -0.238 0.000 0.775 73 L CB -0.272 41.678 42.059 -0.182 0.000 0.913 73 L HN 0.047 nan 8.230 nan 0.000 0.440 74 S N -0.244 115.388 115.700 -0.114 0.000 2.566 74 S HA -0.061 4.410 4.470 0.002 0.000 0.280 74 S C 0.900 175.462 174.600 -0.064 0.000 1.343 74 S CA -0.127 58.033 58.200 -0.065 0.000 1.036 74 S CB 0.866 64.038 63.200 -0.046 0.000 0.866 74 S HN 0.318 nan 8.310 nan 0.000 0.526 75 Q N 0.966 120.742 119.800 -0.040 0.000 2.352 75 Q HA 0.132 4.474 4.340 0.002 0.000 0.212 75 Q C -0.347 175.637 176.000 -0.026 0.000 0.888 75 Q CA -0.172 55.610 55.803 -0.035 0.000 0.934 75 Q CB 0.098 28.821 28.738 -0.025 0.000 1.093 75 Q HN 0.671 nan 8.270 nan 0.000 0.523 76 D N 1.803 122.191 120.400 -0.020 0.000 2.441 76 D HA -0.019 4.623 4.640 0.002 0.000 0.243 76 D C -0.069 176.225 176.300 -0.010 0.000 1.257 76 D CA 0.182 54.176 54.000 -0.010 0.000 1.027 76 D CB 0.531 41.331 40.800 -0.000 0.000 1.084 76 D HN 0.033 nan 8.370 nan 0.000 0.514 77 D N 1.872 122.265 120.400 -0.013 0.000 2.149 77 D HA -0.178 4.463 4.640 0.002 0.000 0.194 77 D C 0.530 176.827 176.300 -0.004 0.000 1.001 77 D CA 1.426 55.419 54.000 -0.012 0.000 0.849 77 D CB 0.307 41.101 40.800 -0.010 0.000 0.939 77 D HN 0.348 nan 8.370 nan 0.000 0.449 81 T N 2.274 116.825 114.554 -0.005 0.000 2.962 81 T HA -0.139 4.212 4.350 0.002 0.000 0.270 81 T C 1.535 176.237 174.700 0.003 0.000 1.088 81 T CA 1.389 63.491 62.100 0.004 0.000 1.127 81 T CB 0.061 68.934 68.868 0.007 0.000 0.883 81 T HN 0.223 nan 8.240 nan 0.000 0.493 82 Q N -0.045 119.752 119.800 -0.004 0.000 2.250 82 Q HA 0.109 4.450 4.340 0.002 0.000 0.200 82 Q C 2.114 178.085 176.000 -0.047 0.000 0.941 82 Q CA 0.622 56.415 55.803 -0.017 0.000 0.872 82 Q CB 0.019 28.751 28.738 -0.011 0.000 0.965 82 Q HN 0.468 nan 8.270 nan 0.000 0.480 83 L N -0.040 121.152 121.223 -0.051 0.000 2.127 83 L HA -0.051 4.290 4.340 0.002 0.000 0.203 83 L C 1.878 178.736 176.870 -0.020 0.000 1.080 83 L CA 0.738 55.531 54.840 -0.078 0.000 0.768 83 L CB 0.065 42.070 42.059 -0.090 0.000 0.924 83 L HN 0.210 nan 8.230 nan 0.000 0.444 84 L N -1.128 120.101 121.223 0.010 0.000 2.664 84 L HA 0.394 4.736 4.340 0.002 0.000 0.233 84 L C 0.688 177.589 176.870 0.051 0.000 1.113 84 L CA 0.026 54.898 54.840 0.054 0.000 0.896 84 L CB 0.184 42.295 42.059 0.087 0.000 1.163 84 L HN 0.291 nan 8.230 nan 0.000 0.497 85 G N 0.675 109.493 108.800 0.030 0.000 2.692 85 G HA2 0.028 3.989 3.960 0.002 0.000 0.686 85 G HA3 0.028 3.989 3.960 0.002 0.000 0.686 85 G C -0.235 174.684 174.900 0.031 0.000 1.243 85 G CA -0.640 44.480 45.100 0.032 0.000 0.782 85 G HN 0.327 nan 8.290 nan 0.000 0.625 86 A N 0.445 123.281 122.820 0.027 0.000 2.425 86 A HA 0.529 4.851 4.320 0.002 0.000 0.242 86 A C 1.397 178.997 177.584 0.026 0.000 1.077 86 A CA 0.915 52.965 52.037 0.023 0.000 0.781 86 A CB 0.201 19.213 19.000 0.021 0.000 1.020 86 A HN 0.738 nan 8.150 nan 0.000 0.494 87 D N 0.648 121.061 120.400 0.023 0.000 2.144 87 D HA -0.146 4.495 4.640 0.002 0.000 0.200 87 D C 0.857 177.170 176.300 0.022 0.000 0.978 87 D CA 1.609 55.624 54.000 0.025 0.000 0.833 87 D CB -0.066 40.746 40.800 0.020 0.000 0.961 87 D HN 0.836 nan 8.370 nan 0.000 0.470 88 D N 0.392 120.803 120.400 0.018 0.000 2.349 88 D HA -0.106 4.535 4.640 0.002 0.000 0.224 88 D C 0.155 176.467 176.300 0.019 0.000 1.029 88 D CA 0.209 54.219 54.000 0.017 0.000 0.879 88 D CB 0.048 40.857 40.800 0.015 0.000 0.906 88 D HN -0.056 nan 8.370 nan 0.000 0.528 89 D N 0.895 121.308 120.400 0.022 0.000 2.683 89 D HA 0.042 4.684 4.640 0.002 0.000 0.309 89 D C 1.207 177.523 176.300 0.027 0.000 1.238 89 D CA -0.634 53.381 54.000 0.024 0.000 0.936 89 D CB 0.453 41.269 40.800 0.027 0.000 1.001 89 D HN -0.038 nan 8.370 nan 0.000 0.505 90 L N 2.577 123.814 121.223 0.023 0.000 2.012 90 L HA -0.153 4.189 4.340 0.002 0.000 0.210 90 L C 1.521 178.405 176.870 0.024 0.000 1.073 90 L CA 1.789 56.642 54.840 0.022 0.000 0.748 90 L CB -0.777 41.292 42.059 0.017 0.000 0.891 90 L HN 0.186 nan 8.230 nan 0.000 0.431 91 N N -0.020 118.693 118.700 0.022 0.000 2.133 91 N HA -0.226 4.515 4.740 0.002 0.000 0.193 91 N C 1.737 177.266 175.510 0.031 0.000 1.012 91 N CA 1.782 54.846 53.050 0.023 0.000 0.871 91 N CB -0.475 38.026 38.487 0.023 0.000 1.011 91 N HN 0.609 nan 8.380 nan 0.000 0.435 92 A N 0.598 123.440 122.820 0.036 0.000 1.874 92 A HA -0.086 4.235 4.320 0.002 0.000 0.214 92 A C 2.104 179.719 177.584 0.051 0.000 1.189 92 A CA 0.951 53.015 52.037 0.045 0.000 0.615 92 A CB -0.474 18.552 19.000 0.043 0.000 0.830 92 A HN 0.308 nan 8.150 nan 0.000 0.443 93 Q N -0.220 119.607 119.800 0.045 0.000 2.045 93 Q HA -0.224 4.117 4.340 0.002 0.000 0.206 93 Q C 2.453 178.482 176.000 0.049 0.000 0.991 93 Q CA 1.704 57.537 55.803 0.050 0.000 0.851 93 Q CB -0.483 28.282 28.738 0.045 0.000 0.911 93 Q HN 0.663 nan 8.270 nan 0.000 0.418 94 A N 1.045 123.887 122.820 0.036 0.000 1.865 94 A HA -0.255 4.066 4.320 0.002 0.000 0.217 94 A C 2.114 179.721 177.584 0.038 0.000 1.191 94 A CA 1.478 53.529 52.037 0.024 0.000 0.623 94 A CB -0.608 18.398 19.000 0.010 0.000 0.826 94 A HN 0.268 nan 8.150 nan 0.000 0.444 95 Q N -0.304 119.530 119.800 0.057 0.000 2.112 95 Q HA -0.179 4.162 4.340 0.002 0.000 0.206 95 Q C 2.118 178.231 176.000 0.189 0.000 0.987 95 Q CA 1.667 57.535 55.803 0.108 0.000 0.858 95 Q CB -0.516 28.289 28.738 0.112 0.000 0.905 95 Q HN 0.809 nan 8.270 nan 0.000 0.420 96 I N 0.173 120.828 120.570 0.143 0.000 2.286 96 I HA -0.268 3.903 4.170 0.002 0.000 0.248 96 I C 2.157 178.370 176.117 0.161 0.000 1.115 96 I CA 0.928 62.325 61.300 0.160 0.000 1.392 96 I CB -0.298 37.765 38.000 0.105 0.000 1.065 96 I HN 0.131 nan 8.210 nan 0.000 0.418 97 I N 0.251 120.880 120.570 0.099 0.000 2.493 97 I HA -0.233 3.938 4.170 0.002 0.000 0.254 97 I C 2.726 178.863 176.117 0.035 0.000 1.160 97 I CA 0.873 62.211 61.300 0.063 0.000 1.445 97 I CB -0.477 37.538 38.000 0.026 0.000 1.086 97 I HN 0.232 nan 8.210 nan 0.000 0.433 98 R N 1.032 121.536 120.500 0.007 0.000 2.088 98 R HA -0.209 4.133 4.340 0.002 0.000 0.232 98 R C 2.215 178.401 176.300 -0.189 0.000 1.136 98 R CA 2.224 58.238 56.100 -0.142 0.000 0.926 98 R CB -0.425 29.733 30.300 -0.238 0.000 0.837 98 R HN 0.249 nan 8.270 nan 0.000 0.429 99 W N 0.955 122.224 121.300 -0.052 0.000 2.363 99 W HA -0.117 4.545 4.660 0.002 0.000 0.296 99 W C 2.509 179.059 176.519 0.052 0.000 1.212 99 W CA 0.963 58.278 57.345 -0.050 0.000 1.260 99 W CB -0.498 28.924 29.460 -0.064 0.000 1.131 99 W HN 0.311 nan 8.180 nan 0.000 0.530 100 Q N 0.319 120.284 119.800 0.275 0.000 2.217 100 Q HA -0.238 4.103 4.340 0.002 0.000 0.209 100 Q C 2.318 178.406 176.000 0.147 0.000 0.988 100 Q CA 2.369 58.297 55.803 0.207 0.000 0.878 100 Q CB -0.529 28.296 28.738 0.145 0.000 0.909 100 Q HN 0.174 nan 8.270 nan 0.000 0.424 101 S N -1.513 114.233 115.700 0.077 0.000 2.371 101 S HA 0.040 4.511 4.470 0.002 0.000 0.221 101 S C 1.753 176.368 174.600 0.024 0.000 1.036 101 S CA 0.469 58.685 58.200 0.027 0.000 0.965 101 S CB -0.216 62.967 63.200 -0.030 0.000 0.845 101 S HN 0.466 nan 8.310 nan 0.000 0.475 102 L N 1.280 122.486 121.223 -0.028 0.000 2.081 102 L HA -0.148 4.193 4.340 0.002 0.000 0.212 102 L C 2.844 179.822 176.870 0.179 0.000 1.080 102 L CA 1.454 56.280 54.840 -0.022 0.000 0.754 102 L CB -0.590 41.322 42.059 -0.245 0.000 0.893 102 L HN 0.458 nan 8.230 nan 0.000 0.433 103 A N -0.405 122.601 122.820 0.310 0.000 1.835 103 A HA -0.185 4.137 4.320 0.002 0.000 0.213 103 A C 2.088 179.765 177.584 0.155 0.000 1.210 103 A CA 1.450 53.684 52.037 0.328 0.000 0.605 103 A CB -0.705 18.569 19.000 0.455 0.000 0.860 103 A HN 0.373 nan 8.150 nan 0.000 0.447 104 N N -0.158 118.628 118.700 0.144 0.000 2.348 104 N HA -0.092 4.649 4.740 0.002 0.000 0.185 104 N C 1.351 176.891 175.510 0.050 0.000 1.019 104 N CA 1.591 54.694 53.050 0.088 0.000 0.880 104 N CB -0.028 38.510 38.487 0.085 0.000 0.965 104 N HN 0.515 nan 8.380 nan 0.000 0.437 105 S N -0.235 115.493 115.700 0.046 0.000 3.169 105 S HA 0.103 4.574 4.470 0.002 0.000 0.174 105 S C 1.016 175.628 174.600 0.019 0.000 0.696 105 S CA -0.225 57.987 58.200 0.021 0.000 0.819 105 S CB -0.422 62.781 63.200 0.005 0.000 0.867 105 S HN 0.071 nan 8.310 nan 0.000 0.680 106 D N 1.713 122.123 120.400 0.015 0.000 2.339 106 D HA -0.188 4.453 4.640 0.002 0.000 0.189 106 D C 1.677 177.987 176.300 0.017 0.000 1.022 106 D CA 1.495 55.504 54.000 0.014 0.000 0.884 106 D CB -0.219 40.589 40.800 0.013 0.000 0.916 106 D HN 0.153 nan 8.370 nan 0.000 0.453 107 L N -0.732 120.505 121.223 0.023 0.000 2.200 107 L HA 0.124 4.465 4.340 0.002 0.000 0.200 107 L C 2.024 178.904 176.870 0.015 0.000 1.072 107 L CA 1.016 55.824 54.840 -0.053 0.000 0.787 107 L CB -0.521 41.411 42.059 -0.210 0.000 0.957 107 L HN 0.216 nan 8.230 nan 0.000 0.459 108 C N -0.069 119.244 119.300 0.020 0.000 2.419 108 C HA -0.124 4.337 4.460 0.002 0.000 0.281 108 C C 2.746 177.738 174.990 0.004 0.000 1.336 108 C CA 0.477 59.506 59.018 0.018 0.000 1.770 108 C CB -0.974 26.769 27.740 0.005 0.000 1.929 108 C HN 0.580 nan 8.230 nan 0.000 0.509 109 I N 0.961 121.537 120.570 0.009 0.000 2.118 109 I HA -0.195 3.976 4.170 0.002 0.000 0.241 109 I C 2.518 178.634 176.117 -0.002 0.000 1.070 109 I CA 1.680 62.979 61.300 -0.002 0.000 1.327 109 I CB -1.705 36.295 38.000 -0.001 0.000 1.034 109 I HN 0.408 nan 8.210 nan 0.000 0.405 110 Q N 0.327 120.147 119.800 0.033 0.000 2.297 110 Q HA -0.104 4.237 4.340 0.002 0.000 0.208 110 Q C 2.316 178.321 176.000 0.008 0.000 0.981 110 Q CA 0.964 56.795 55.803 0.047 0.000 0.876 110 Q CB -0.541 28.257 28.738 0.100 0.000 0.921 110 Q HN 0.582 nan 8.270 nan 0.000 0.446 111 I N 0.651 121.185 120.570 -0.061 0.000 2.151 111 I HA -0.294 3.877 4.170 0.002 0.000 0.243 111 I C 1.933 177.950 176.117 -0.167 0.000 1.080 111 I CA 1.415 62.560 61.300 -0.258 0.000 1.339 111 I CB -0.422 37.380 38.000 -0.331 0.000 1.039 111 I HN 0.081 nan 8.210 nan 0.000 0.409 112 A N -0.174 122.582 122.820 -0.108 0.000 2.239 112 A HA -0.082 4.239 4.320 0.002 0.000 0.209 112 A C 1.536 179.080 177.584 -0.066 0.000 1.171 112 A CA 1.073 53.060 52.037 -0.082 0.000 0.768 112 A CB -0.817 18.145 19.000 -0.063 0.000 0.790 112 A HN 0.583 nan 8.150 nan 0.000 0.478 113 N N -1.747 116.916 118.700 -0.061 0.000 2.171 113 N HA 0.020 4.761 4.740 0.002 0.000 0.212 113 N C 0.929 176.407 175.510 -0.053 0.000 1.184 113 N CA 0.777 53.795 53.050 -0.054 0.000 0.888 113 N CB 0.734 39.198 38.487 -0.038 0.000 1.038 113 N HN 0.604 nan 8.380 nan 0.000 0.517 114 T N -2.537 111.982 114.554 -0.058 0.000 3.482 114 T HA 0.155 4.506 4.350 0.002 0.000 0.195 114 T C 1.426 176.084 174.700 -0.071 0.000 0.940 114 T CA -0.148 61.927 62.100 -0.042 0.000 1.044 114 T CB -0.069 68.795 68.868 -0.006 0.000 1.209 114 T HN -0.208 nan 8.240 nan 0.000 0.318 115 I N 2.929 123.400 120.570 -0.164 0.000 2.068 115 I HA -0.177 3.994 4.170 0.002 0.000 0.238 115 I C 2.789 178.840 176.117 -0.110 0.000 1.046 115 I CA 1.509 62.697 61.300 -0.187 0.000 1.306 115 I CB -0.914 36.892 38.000 -0.323 0.000 1.023 115 I HN 0.285 nan 8.210 nan 0.000 0.399 116 V N 0.822 120.671 119.914 -0.108 0.000 2.250 116 V HA -0.262 3.859 4.120 0.002 0.000 0.250 116 V C -0.103 175.979 176.094 -0.020 0.000 1.060 116 V CA 2.489 64.750 62.300 -0.066 0.000 1.030 116 V CB -2.283 29.501 31.823 -0.065 0.000 0.643 116 V HN 0.327 nan 8.190 nan 0.000 0.445 117 P HA -0.135 nan 4.420 nan 0.000 0.211 117 P C 2.043 179.438 177.300 0.159 0.000 1.179 117 P CA 1.479 64.622 63.100 0.071 0.000 0.910 117 P CB -0.115 31.595 31.700 0.016 0.000 0.785 118 L N -0.384 120.930 121.223 0.151 0.000 1.971 118 L HA -0.223 4.118 4.340 0.002 0.000 0.215 118 L C 2.377 179.266 176.870 0.031 0.000 1.072 118 L CA 1.755 56.667 54.840 0.121 0.000 0.758 118 L CB -0.980 41.122 42.059 0.071 0.000 0.889 118 L HN -0.042 nan 8.230 nan 0.000 0.433 119 K N 0.720 121.119 120.400 -0.002 0.000 2.633 119 K HA -0.070 4.252 4.320 0.002 0.000 0.193 119 K C 0.760 177.353 176.600 -0.011 0.000 1.033 119 K CA 0.566 56.840 56.287 -0.022 0.000 0.980 119 K CB -0.448 32.025 32.500 -0.045 0.000 0.800 119 K HN 0.450 nan 8.250 nan 0.000 0.493 120 G N -0.017 108.790 108.800 0.012 0.000 2.350 120 G HA2 -0.230 3.731 3.960 0.002 0.000 0.298 120 G HA3 -0.230 3.731 3.960 0.002 0.000 0.298 120 G C 0.284 175.188 174.900 0.008 0.000 1.037 120 G CA 0.114 45.224 45.100 0.016 0.000 1.074 120 G HN 0.506 nan 8.290 nan 0.000 0.511 121 G N -1.432 107.372 108.800 0.007 0.000 3.377 121 G HA2 0.781 4.742 3.960 0.002 0.000 0.257 121 G HA3 0.781 4.742 3.960 0.002 0.000 0.257 121 G C 0.319 175.218 174.900 -0.001 0.000 1.038 121 G CA 1.347 46.444 45.100 -0.005 0.000 0.809 121 G HN 1.905 nan 8.290 nan 0.000 0.526 122 A N -0.196 122.633 122.820 0.014 0.000 2.590 122 A HA 0.676 4.998 4.320 0.002 0.000 0.294 122 A C -3.105 174.500 177.584 0.034 0.000 1.046 122 A CA -0.992 51.051 52.037 0.012 0.000 0.684 122 A CB 0.305 19.301 19.000 -0.006 0.000 1.279 122 A HN -0.041 nan 8.150 nan 0.000 0.415 123 P HA 0.042 nan 4.420 nan 0.000 0.257 123 P C -0.959 176.372 177.300 0.051 0.000 1.153 123 P CA 0.944 64.069 63.100 0.041 0.000 0.762 123 P CB -0.196 31.512 31.700 0.013 0.000 0.743 124 Y N 3.944 124.238 120.300 -0.011 0.000 2.301 124 Y HA 0.404 4.955 4.550 0.002 0.000 0.325 124 Y C 0.305 176.201 175.900 -0.006 0.000 1.203 124 Y CA -0.164 57.930 58.100 -0.010 0.000 1.255 124 Y CB 0.921 39.376 38.460 -0.009 0.000 1.232 124 Y HN 0.299 nan 8.280 nan 0.000 0.501 125 N N 5.316 123.536 118.700 -0.799 0.000 2.599 125 N HA 0.088 4.829 4.740 0.002 0.000 0.283 125 N C -0.053 175.117 175.510 -0.566 0.000 1.160 125 N CA -0.365 52.426 53.050 -0.431 0.000 0.869 125 N CB 1.496 39.852 38.487 -0.219 0.000 1.448 125 N HN 0.726 nan 8.380 nan 0.000 0.535 126 K N 2.776 123.022 120.400 -0.256 0.000 2.015 126 K HA -0.175 4.146 4.320 0.002 0.000 0.216 126 K C 1.538 178.086 176.600 -0.086 0.000 1.052 126 K CA 1.992 58.243 56.287 -0.061 0.000 0.937 126 K CB -0.030 32.550 32.500 0.134 0.000 0.719 126 K HN 0.451 nan 8.250 nan 0.000 0.446 127 K N 0.283 120.650 120.400 -0.055 0.000 2.059 127 K HA -0.154 4.167 4.320 0.002 0.000 0.212 127 K C 2.195 178.756 176.600 -0.065 0.000 1.050 127 K CA 2.065 58.327 56.287 -0.041 0.000 0.927 127 K CB -0.988 31.494 32.500 -0.029 0.000 0.714 127 K HN 0.239 nan 8.250 nan 0.000 0.447 128 S N -0.783 114.851 115.700 -0.110 0.000 2.343 128 S HA -0.109 4.362 4.470 0.002 0.000 0.212 128 S C 1.948 176.477 174.600 -0.119 0.000 1.033 128 S CA 1.595 59.728 58.200 -0.113 0.000 1.004 128 S CB -0.686 62.430 63.200 -0.140 0.000 0.977 128 S HN 0.118 nan 8.310 nan 0.000 0.427 129 V N 2.203 121.996 119.914 -0.202 0.000 2.313 129 V HA -0.249 3.872 4.120 0.002 0.000 0.253 129 V C 2.247 178.307 176.094 -0.057 0.000 1.070 129 V CA 2.599 64.803 62.300 -0.159 0.000 1.057 129 V CB -1.166 30.493 31.823 -0.274 0.000 0.653 129 V HN 0.522 nan 8.190 nan 0.000 0.450 130 D N -0.893 119.482 120.400 -0.042 0.000 2.219 130 D HA -0.115 4.527 4.640 0.002 0.000 0.205 130 D C 2.344 178.651 176.300 0.011 0.000 0.970 130 D CA 1.351 55.357 54.000 0.011 0.000 0.851 130 D CB -0.126 40.688 40.800 0.024 0.000 0.943 130 D HN 0.341 nan 8.370 nan 0.000 0.488 131 S N -0.748 114.945 115.700 -0.011 0.000 2.436 131 S HA 0.187 4.659 4.470 0.002 0.000 0.228 131 S C 1.035 175.635 174.600 0.000 0.000 1.014 131 S CA 0.281 58.478 58.200 -0.004 0.000 0.950 131 S CB -0.074 63.117 63.200 -0.016 0.000 0.784 131 S HN 0.296 nan 8.310 nan 0.000 0.504 135 A N 1.790 124.627 122.820 0.028 0.000 1.845 135 A HA -0.095 4.226 4.320 0.002 0.000 0.215 135 A C 2.367 179.960 177.584 0.016 0.000 1.195 135 A CA 2.061 54.109 52.037 0.018 0.000 0.616 135 A CB -0.884 18.123 19.000 0.012 0.000 0.832 135 A HN 0.090 nan 8.150 nan 0.000 0.443 136 V N 1.068 120.990 119.914 0.013 0.000 2.278 136 V HA -0.335 3.786 4.120 0.002 0.000 0.251 136 V C 2.198 178.296 176.094 0.006 0.000 1.062 136 V CA 2.476 64.757 62.300 -0.031 0.000 1.038 136 V CB -0.925 30.883 31.823 -0.025 0.000 0.646 136 V HN 0.552 nan 8.190 nan 0.000 0.447 137 D N -0.427 120.010 120.400 0.062 0.000 2.178 137 D HA -0.164 4.478 4.640 0.002 0.000 0.201 137 D C 2.234 178.574 176.300 0.066 0.000 0.980 137 D CA 1.195 55.248 54.000 0.088 0.000 0.842 137 D CB -0.135 40.734 40.800 0.115 0.000 0.948 137 D HN 0.478 nan 8.370 nan 0.000 0.472 138 K N 0.257 120.688 120.400 0.051 0.000 2.026 138 K HA -0.102 4.220 4.320 0.002 0.000 0.208 138 K C 2.142 178.779 176.600 0.062 0.000 1.048 138 K CA 0.694 57.008 56.287 0.046 0.000 0.929 138 K CB 0.095 32.611 32.500 0.027 0.000 0.713 138 K HN 0.089 nan 8.250 nan 0.000 0.439 139 I N 0.790 121.400 120.570 0.066 0.000 2.202 139 I HA -0.195 3.976 4.170 0.002 0.000 0.242 139 I C 2.354 178.639 176.117 0.280 0.000 1.091 139 I CA 1.138 62.523 61.300 0.143 0.000 1.368 139 I CB -1.316 36.743 38.000 0.100 0.000 1.058 139 I HN -0.089 nan 8.210 nan 0.000 0.410 140 V N 1.652 121.651 119.914 0.143 0.000 2.380 140 V HA -0.289 3.832 4.120 0.002 0.000 0.251 140 V C 2.225 178.415 176.094 0.160 0.000 1.063 140 V CA 2.017 64.403 62.300 0.144 0.000 1.055 140 V CB -0.708 31.106 31.823 -0.015 0.000 0.657 140 V HN 0.379 nan 8.190 nan 0.000 0.455 141 D N -0.260 120.211 120.400 0.120 0.000 2.149 141 D HA -0.089 4.552 4.640 0.002 0.000 0.201 141 D C 2.163 178.555 176.300 0.154 0.000 0.972 141 D CA 0.931 55.003 54.000 0.120 0.000 0.835 141 D CB -0.104 40.752 40.800 0.094 0.000 0.966 141 D HN 0.307 nan 8.370 nan 0.000 0.476 142 I N 0.552 121.222 120.570 0.167 0.000 2.208 142 I HA -0.247 3.924 4.170 0.002 0.000 0.245 142 I C 2.292 178.537 176.117 0.213 0.000 1.097 142 I CA 1.022 62.389 61.300 0.112 0.000 1.363 142 I CB -1.155 36.831 38.000 -0.023 0.000 1.051 142 I HN -0.065 nan 8.210 nan 0.000 0.413 143 F N 1.327 121.425 119.950 0.247 0.000 2.031 143 F HA -0.174 4.354 4.527 0.002 0.000 0.295 143 F C 2.744 178.558 175.800 0.024 0.000 1.133 143 F CA 1.506 59.619 58.000 0.188 0.000 1.188 143 F CB -0.546 38.563 39.000 0.182 0.000 0.974 143 F HN 0.035 nan 8.300 nan 0.000 0.473 144 E N 0.557 120.903 120.200 0.244 0.000 2.086 144 E HA -0.238 4.113 4.350 0.002 0.000 0.200 144 E C 1.945 178.604 176.600 0.098 0.000 1.012 144 E CA 1.387 57.863 56.400 0.128 0.000 0.812 144 E CB -0.641 29.141 29.700 0.136 0.000 0.743 144 E HN 0.412 nan 8.360 nan 0.000 0.453 145 N N 0.729 119.495 118.700 0.111 0.000 2.149 145 N HA -0.207 4.534 4.740 0.002 0.000 0.188 145 N C 1.959 177.531 175.510 0.103 0.000 1.019 145 N CA 1.439 54.546 53.050 0.094 0.000 0.857 145 N CB -0.344 38.197 38.487 0.091 0.000 0.997 145 N HN 0.134 nan 8.380 nan 0.000 0.426 146 R N 1.023 121.577 120.500 0.090 0.000 2.062 146 R HA 0.079 4.421 4.340 0.002 0.000 0.226 146 R C 1.661 177.992 176.300 0.053 0.000 1.125 146 R CA 0.879 57.008 56.100 0.048 0.000 0.966 146 R CB -0.851 29.392 30.300 -0.096 0.000 0.861 146 R HN 0.000 nan 8.270 nan 0.000 0.433 147 L N 1.647 122.841 121.223 -0.049 0.000 2.450 147 L HA 0.003 4.345 4.340 0.002 0.000 0.224 147 L C 2.039 178.926 176.870 0.028 0.000 1.149 147 L CA 1.570 56.389 54.840 -0.036 0.000 0.816 147 L CB -1.094 40.930 42.059 -0.059 0.000 0.932 147 L HN 0.409 nan 8.230 nan 0.000 0.449 148 K N -0.085 120.344 120.400 0.048 0.000 2.167 148 K HA -0.064 4.257 4.320 0.002 0.000 0.203 148 K C 1.090 177.684 176.600 -0.010 0.000 1.052 148 K CA 1.021 57.323 56.287 0.024 0.000 0.956 148 K CB 0.300 32.818 32.500 0.030 0.000 0.735 148 K HN 0.348 nan 8.250 nan 0.000 0.451 149 N N -0.805 117.900 118.700 0.008 0.000 2.171 149 N HA 0.055 4.796 4.740 0.002 0.000 0.212 149 N C -0.982 174.215 175.510 -0.522 0.000 1.184 149 N CA 0.078 53.001 53.050 -0.213 0.000 0.888 149 N CB 0.813 39.163 38.487 -0.227 0.000 1.038 149 N HN 0.053 nan 8.380 nan 0.000 0.517 150 Y N -0.405 119.850 120.300 -0.075 0.000 2.457 150 Y HA 0.265 4.817 4.550 0.002 0.000 0.343 150 Y C 1.442 177.256 175.900 -0.143 0.000 0.994 150 Y CA -0.773 57.267 58.100 -0.099 0.000 1.031 150 Y CB 1.796 40.194 38.460 -0.103 0.000 1.246 150 Y HN -0.244 nan 8.280 nan 0.000 0.449 151 T N 0.835 115.335 114.554 -0.089 0.000 2.737 151 T HA -0.098 4.253 4.350 0.002 0.000 0.265 151 T C -0.175 174.335 174.700 -0.317 0.000 1.038 151 T CA 1.577 63.480 62.100 -0.329 0.000 1.144 151 T CB -0.205 68.251 68.868 -0.686 0.000 0.866 151 T HN 0.349 nan 8.240 nan 0.000 0.434 152 Y N -0.723 119.656 120.300 0.132 0.000 2.631 152 Y HA 0.519 5.071 4.550 0.003 0.000 0.328 152 Y C 1.191 177.001 175.900 -0.149 0.000 1.118 152 Y CA -1.539 56.631 58.100 0.116 0.000 1.206 152 Y CB 0.645 39.170 38.460 0.108 0.000 1.337 152 Y HN -0.161 nan 8.280 nan 0.000 0.515 153 L N 0.280 121.424 121.223 -0.130 0.000 2.023 153 L HA -0.067 4.274 4.340 0.002 0.000 0.205 153 L C 1.856 178.243 176.870 -0.806 0.000 1.073 153 L CA 1.822 56.163 54.840 -0.831 0.000 0.745 153 L CB -0.501 40.987 42.059 -0.950 0.000 0.900 153 L HN 0.777 nan 8.230 nan 0.000 0.435 154 A N -1.482 121.150 122.820 -0.313 0.000 2.343 154 A HA 0.278 4.599 4.320 0.002 0.000 0.223 154 A C 0.832 178.416 177.584 0.001 0.000 1.214 154 A CA 0.707 52.694 52.037 -0.084 0.000 0.900 154 A CB -0.018 19.044 19.000 0.103 0.000 0.942 154 A HN 0.469 nan 8.150 nan 0.000 0.507 155 T N -4.700 109.881 114.554 0.044 0.000 2.630 155 T HA 0.396 4.748 4.350 0.002 0.000 0.300 155 T C -0.925 173.907 174.700 0.221 0.000 1.261 155 T CA -0.449 61.714 62.100 0.105 0.000 1.060 155 T CB 0.696 69.609 68.868 0.074 0.000 1.670 155 T HN -0.171 nan 8.240 nan 0.000 0.473 156 E N 1.330 121.662 120.200 0.219 0.000 2.511 156 E HA 0.402 4.753 4.350 0.002 0.000 0.214 156 E C -0.578 176.252 176.600 0.383 0.000 1.062 156 E CA -0.300 56.288 56.400 0.313 0.000 1.213 156 E CB -0.116 29.695 29.700 0.185 0.000 1.214 156 E HN 0.382 nan 8.360 nan 0.000 0.441 157 N N 0.324 119.173 118.700 0.249 0.000 2.484 157 N HA 0.320 5.062 4.740 0.002 0.000 0.269 157 N C -0.448 174.638 175.510 -0.707 0.000 1.237 157 N CA -0.589 52.369 53.050 -0.153 0.000 0.838 157 N CB 1.937 40.386 38.487 -0.064 0.000 1.593 157 N HN -0.005 nan 8.380 nan 0.000 0.485 158 I N 1.863 121.848 120.570 -0.974 0.000 2.581 158 I HA -0.034 4.137 4.170 0.002 0.000 0.285 158 I C 0.901 176.767 176.117 -0.419 0.000 1.129 158 I CA 0.463 61.277 61.300 -0.811 0.000 1.397 158 I CB 0.045 37.705 38.000 -0.568 0.000 1.399 158 I HN 0.450 nan 8.210 nan 0.000 0.537 159 S N 6.259 121.802 115.700 -0.261 0.000 2.681 159 S HA 0.357 4.829 4.470 0.002 0.000 0.299 159 S C 0.970 175.503 174.600 -0.113 0.000 1.113 159 S CA -0.963 57.148 58.200 -0.148 0.000 1.013 159 S CB 1.980 65.155 63.200 -0.043 0.000 1.076 159 S HN 0.654 nan 8.310 nan 0.000 0.534 160 L N 0.595 121.773 121.223 -0.076 0.000 2.151 160 L HA -0.239 4.102 4.340 0.002 0.000 0.215 160 L C 2.612 179.523 176.870 0.068 0.000 1.084 160 L CA 2.189 57.015 54.840 -0.023 0.000 0.764 160 L CB -1.066 41.014 42.059 0.035 0.000 0.891 160 L HN 1.001 nan 8.230 nan 0.000 0.435 161 A N -0.043 122.843 122.820 0.110 0.000 1.835 161 A HA -0.267 4.054 4.320 0.002 0.000 0.215 161 A C 1.866 179.629 177.584 0.298 0.000 1.199 161 A CA 1.942 54.108 52.037 0.215 0.000 0.615 161 A CB -0.772 18.366 19.000 0.230 0.000 0.838 161 A HN 0.520 nan 8.150 nan 0.000 0.444 162 D N 0.125 120.695 120.400 0.282 0.000 2.133 162 D HA -0.190 4.451 4.640 0.002 0.000 0.192 162 D C 2.032 178.538 176.300 0.343 0.000 1.001 162 D CA 1.520 55.808 54.000 0.480 0.000 0.844 162 D CB -0.422 40.585 40.800 0.346 0.000 0.944 162 D HN 0.453 nan 8.370 nan 0.000 0.447 163 L N 0.712 122.010 121.223 0.124 0.000 1.956 163 L HA -0.208 4.134 4.340 0.002 0.000 0.216 163 L C 2.786 179.786 176.870 0.217 0.000 1.073 163 L CA 1.088 55.981 54.840 0.089 0.000 0.762 163 L CB -0.737 41.305 42.059 -0.028 0.000 0.889 163 L HN -0.049 nan 8.230 nan 0.000 0.433 164 V N 0.087 120.137 119.914 0.226 0.000 2.233 164 V HA -0.329 3.793 4.120 0.002 0.000 0.247 164 V C 2.759 179.066 176.094 0.354 0.000 1.050 164 V CA 1.936 64.386 62.300 0.251 0.000 1.010 164 V CB -0.995 30.955 31.823 0.212 0.000 0.637 164 V HN 0.532 nan 8.190 nan 0.000 0.444 165 A N -0.174 122.935 122.820 0.481 0.000 1.997 165 A HA -0.230 4.091 4.320 0.002 0.000 0.221 165 A C 2.370 180.480 177.584 0.877 0.000 1.172 165 A CA 2.429 54.873 52.037 0.678 0.000 0.645 165 A CB -0.767 18.765 19.000 0.887 0.000 0.813 165 A HN 0.642 nan 8.150 nan 0.000 0.454 166 A N 0.161 123.408 122.820 0.711 0.000 1.898 166 A HA -0.059 4.263 4.320 0.002 0.000 0.216 166 A C 2.530 180.489 177.584 0.625 0.000 1.181 166 A CA 2.232 54.597 52.037 0.546 0.000 0.620 166 A CB -0.994 18.049 19.000 0.072 0.000 0.819 166 A HN 1.069 nan 8.150 nan 0.000 0.442 167 S N 0.123 116.091 115.700 0.447 0.000 2.382 167 S HA -0.133 4.338 4.470 0.002 0.000 0.228 167 S C 1.892 176.605 174.600 0.188 0.000 1.027 167 S CA 1.446 59.827 58.200 0.303 0.000 0.991 167 S CB -0.750 62.547 63.200 0.162 0.000 0.823 167 S HN 0.461 nan 8.310 nan 0.000 0.469 168 I N 0.131 120.838 120.570 0.227 0.000 2.142 168 I HA -0.093 4.079 4.170 0.002 0.000 0.240 168 I C 2.294 178.506 176.117 0.158 0.000 1.078 168 I CA 1.417 62.786 61.300 0.114 0.000 1.343 168 I CB -0.479 37.571 38.000 0.083 0.000 1.046 168 I HN 0.179 nan 8.210 nan 0.000 0.405 169 F N 1.476 121.572 119.950 0.243 0.000 2.154 169 F HA -0.287 4.241 4.527 0.002 0.000 0.301 169 F C 2.558 178.427 175.800 0.115 0.000 1.087 169 F CA 1.854 59.955 58.000 0.169 0.000 1.274 169 F CB -1.132 38.019 39.000 0.251 0.000 1.009 169 F HN 0.064 nan 8.300 nan 0.000 0.485 170 T N 0.373 115.214 114.554 0.478 0.000 2.427 170 T HA -0.340 4.011 4.350 0.002 0.000 0.244 170 T C 2.043 176.899 174.700 0.260 0.000 1.325 170 T CA 1.989 64.368 62.100 0.465 0.000 1.173 170 T CB -0.431 68.619 68.868 0.304 0.000 0.859 170 T HN 0.093 nan 8.240 nan 0.000 0.415 171 R N 0.319 120.821 120.500 0.003 0.000 2.174 171 R HA -0.136 4.205 4.340 0.002 0.000 0.253 171 R C 2.231 178.341 176.300 -0.318 0.000 1.165 171 R CA 1.615 57.615 56.100 -0.167 0.000 0.984 171 R CB -1.165 28.939 30.300 -0.325 0.000 0.873 171 R HN 0.587 nan 8.270 nan 0.000 0.456 172 Y N -0.630 119.413 120.300 -0.429 0.000 2.200 172 Y HA -0.110 4.441 4.550 0.002 0.000 0.290 172 Y C 2.045 177.371 175.900 -0.956 0.000 1.137 172 Y CA 0.931 58.431 58.100 -0.999 0.000 1.163 172 Y CB -0.481 37.037 38.460 -1.569 0.000 0.988 172 Y HN -0.100 nan 8.280 nan 0.000 0.518 173 F N 0.222 120.111 119.950 -0.103 0.000 2.641 173 F HA -0.083 4.445 4.527 0.002 0.000 0.298 173 F C 1.699 177.560 175.800 0.102 0.000 1.146 173 F CA 0.934 59.036 58.000 0.169 0.000 1.464 173 F CB -0.321 38.874 39.000 0.325 0.000 1.101 173 F HN 0.204 nan 8.300 nan 0.000 0.585 174 E N -1.873 118.392 120.200 0.109 0.000 2.431 174 E HA 0.070 4.421 4.350 0.002 0.000 0.200 174 E C 1.499 178.070 176.600 -0.049 0.000 0.995 174 E CA 0.674 57.069 56.400 -0.008 0.000 0.915 174 E CB 0.248 29.942 29.700 -0.011 0.000 0.930 174 E HN 0.195 nan 8.360 nan 0.000 0.496 175 S N -0.337 115.292 115.700 -0.117 0.000 2.653 175 S HA 0.235 4.706 4.470 0.002 0.000 0.259 175 S C 1.496 176.025 174.600 -0.119 0.000 1.076 175 S CA -0.225 57.906 58.200 -0.115 0.000 1.051 175 S CB 0.735 63.843 63.200 -0.154 0.000 0.994 175 S HN 0.033 nan 8.310 nan 0.000 0.552 176 L N -0.397 120.679 121.223 -0.244 0.000 2.766 176 L HA 0.432 4.773 4.340 0.002 0.000 0.241 176 L C -0.767 176.066 176.870 -0.062 0.000 1.080 176 L CA 0.310 55.030 54.840 -0.201 0.000 0.909 176 L CB 0.373 42.254 42.059 -0.297 0.000 1.277 176 L HN 0.172 nan 8.230 nan 0.000 0.510 177 F N 1.649 121.459 119.950 -0.233 0.000 2.351 177 F HA 0.509 5.037 4.527 0.002 0.000 0.362 177 F C 1.034 176.980 175.800 0.243 0.000 1.131 177 F CA -1.404 56.419 58.000 -0.294 0.000 1.187 177 F CB -0.213 38.258 39.000 -0.883 0.000 1.434 177 F HN -0.170 nan 8.300 nan 0.000 0.553 178 G N 1.155 110.242 108.800 0.479 0.000 2.630 178 G HA2 0.236 4.198 3.960 0.002 0.000 0.223 178 G HA3 0.236 4.198 3.960 0.002 0.000 0.223 178 G C 0.929 176.060 174.900 0.384 0.000 1.434 178 G CA -0.159 45.171 45.100 0.383 0.000 1.057 178 G HN 0.385 nan 8.290 nan 0.000 0.570 179 T N 0.496 115.200 114.554 0.250 0.000 2.643 179 T HA -0.086 4.266 4.350 0.002 0.000 0.264 179 T C 2.197 177.006 174.700 0.181 0.000 1.045 179 T CA 1.533 63.740 62.100 0.180 0.000 1.155 179 T CB -0.223 68.714 68.868 0.115 0.000 0.863 179 T HN 0.379 nan 8.240 nan 0.000 0.420 180 E N -0.042 120.263 120.200 0.175 0.000 2.171 180 E HA -0.149 4.202 4.350 0.002 0.000 0.197 180 E C 1.751 178.440 176.600 0.147 0.000 0.997 180 E CA 0.945 57.424 56.400 0.132 0.000 0.810 180 E CB -0.311 29.466 29.700 0.129 0.000 0.738 180 E HN 0.659 nan 8.360 nan 0.000 0.467 181 W N 1.612 122.985 121.300 0.122 0.000 2.380 181 W HA -0.113 4.549 4.660 0.002 0.000 0.317 181 W C 2.345 178.940 176.519 0.127 0.000 1.196 181 W CA 1.573 59.010 57.345 0.154 0.000 1.307 181 W CB -0.172 29.433 29.460 0.243 0.000 1.157 181 W HN -0.087 nan 8.180 nan 0.000 0.483 182 R N 0.075 120.857 120.500 0.469 0.000 2.200 182 R HA -0.134 4.208 4.340 0.002 0.000 0.234 182 R C 2.141 178.441 176.300 -0.001 0.000 1.127 182 R CA 1.176 57.449 56.100 0.288 0.000 0.989 182 R CB -0.709 29.774 30.300 0.306 0.000 0.869 182 R HN 0.261 nan 8.270 nan 0.000 0.459 183 A N 0.731 123.532 122.820 -0.032 0.000 2.014 183 A HA -0.122 4.199 4.320 0.002 0.000 0.218 183 A C 1.729 179.195 177.584 -0.197 0.000 1.163 183 A CA 0.904 52.890 52.037 -0.086 0.000 0.652 183 A CB 0.037 19.009 19.000 -0.046 0.000 0.808 183 A HN 0.298 nan 8.150 nan 0.000 0.449 184 Q N -1.264 118.317 119.800 -0.365 0.000 2.319 184 Q HA 0.083 4.424 4.340 0.002 0.000 0.209 184 Q C -0.437 175.039 176.000 -0.873 0.000 0.884 184 Q CA 0.169 55.630 55.803 -0.571 0.000 0.938 184 Q CB 0.453 28.799 28.738 -0.654 0.000 1.098 184 Q HN 0.677 nan 8.270 nan 0.000 0.517 185 H N -0.564 118.182 119.070 -0.540 0.000 2.386 185 H HA 0.204 4.762 4.556 0.002 0.000 0.232 185 H C -2.052 173.097 175.328 -0.298 0.000 1.416 185 H CA -1.941 53.749 56.048 -0.596 0.000 1.285 185 H CB 1.036 29.960 29.762 -1.396 0.000 1.625 185 H HN 0.066 nan 8.280 nan 0.000 0.521 186 P HA -0.154 nan 4.420 nan 0.000 0.211 186 P C 1.742 179.072 177.300 0.050 0.000 1.179 186 P CA 1.913 65.002 63.100 -0.018 0.000 0.910 186 P CB 0.351 32.028 31.700 -0.040 0.000 0.785 187 A N 0.078 122.925 122.820 0.045 0.000 1.881 187 A HA -0.272 4.049 4.320 0.002 0.000 0.219 187 A C 2.170 179.862 177.584 0.180 0.000 1.215 187 A CA 2.376 54.465 52.037 0.086 0.000 0.648 187 A CB -1.895 17.140 19.000 0.057 0.000 0.832 187 A HN 0.060 nan 8.150 nan 0.000 0.455 188 I N -0.167 120.509 120.570 0.176 0.000 2.151 188 I HA -0.231 3.940 4.170 0.002 0.000 0.243 188 I C 2.562 178.954 176.117 0.459 0.000 1.080 188 I CA 1.544 63.015 61.300 0.285 0.000 1.339 188 I CB -1.715 36.410 38.000 0.207 0.000 1.039 188 I HN 0.191 nan 8.210 nan 0.000 0.409 189 V N 1.070 121.188 119.914 0.340 0.000 2.237 189 V HA -0.284 3.838 4.120 0.002 0.000 0.245 189 V C 2.763 178.982 176.094 0.208 0.000 1.046 189 V CA 2.146 64.599 62.300 0.256 0.000 1.007 189 V CB -0.896 31.010 31.823 0.138 0.000 0.638 189 V HN 0.393 nan 8.190 nan 0.000 0.445 190 R N -0.797 119.799 120.500 0.159 0.000 2.143 190 R HA -0.319 4.023 4.340 0.002 0.000 0.239 190 R C 2.197 178.582 176.300 0.142 0.000 1.126 190 R CA 2.958 59.125 56.100 0.112 0.000 0.927 190 R CB -0.758 29.597 30.300 0.091 0.000 0.860 190 R HN 0.625 nan 8.270 nan 0.000 0.433 191 W N 0.733 122.062 121.300 0.048 0.000 2.317 191 W HA -0.304 4.357 4.660 0.002 0.000 0.318 191 W C 1.935 178.525 176.519 0.119 0.000 1.227 191 W CA 1.973 59.361 57.345 0.073 0.000 1.269 191 W CB -0.942 28.571 29.460 0.087 0.000 1.155 191 W HN 0.233 nan 8.180 nan 0.000 0.484 192 F N 2.534 122.342 119.950 -0.237 0.000 2.065 192 F HA -0.351 4.177 4.527 0.002 0.000 0.298 192 F C 2.214 177.717 175.800 -0.496 0.000 1.112 192 F CA 2.690 60.342 58.000 -0.581 0.000 1.212 192 F CB -1.162 37.684 39.000 -0.257 0.000 0.975 192 F HN -0.086 nan 8.300 nan 0.000 0.476 193 N N -0.321 118.191 118.700 -0.313 0.000 2.166 193 N HA -0.153 4.589 4.740 0.002 0.000 0.186 193 N C 1.756 177.062 175.510 -0.341 0.000 1.019 193 N CA 2.070 54.909 53.050 -0.352 0.000 0.856 193 N CB -1.106 37.320 38.487 -0.101 0.000 0.993 193 N HN 0.346 nan 8.380 nan 0.000 0.426 194 T N 0.903 115.313 114.554 -0.239 0.000 2.867 194 T HA -0.021 4.330 4.350 0.002 0.000 0.268 194 T C 2.197 176.771 174.700 -0.209 0.000 1.057 194 T CA 0.724 62.735 62.100 -0.147 0.000 1.136 194 T CB -0.214 68.641 68.868 -0.021 0.000 0.874 194 T HN 0.015 nan 8.240 nan 0.000 0.466 195 V N 1.548 121.214 119.914 -0.414 0.000 2.488 195 V HA -0.079 4.042 4.120 0.002 0.000 0.246 195 V C 2.541 178.372 176.094 -0.439 0.000 1.046 195 V CA 1.279 63.330 62.300 -0.414 0.000 1.053 195 V CB -0.576 30.872 31.823 -0.625 0.000 0.679 195 V HN 0.395 nan 8.190 nan 0.000 0.458 196 R N 0.900 120.959 120.500 -0.735 0.000 2.115 196 R HA -0.052 4.289 4.340 0.002 0.000 0.230 196 R C 2.400 178.452 176.300 -0.414 0.000 1.111 196 R CA 1.352 56.939 56.100 -0.856 0.000 0.976 196 R CB -0.600 28.868 30.300 -1.388 0.000 0.870 196 R HN 0.506 nan 8.270 nan 0.000 0.445 197 A N 1.680 124.313 122.820 -0.311 0.000 2.019 197 A HA -0.086 4.235 4.320 0.002 0.000 0.219 197 A C 1.159 178.688 177.584 -0.092 0.000 1.164 197 A CA 0.861 52.799 52.037 -0.164 0.000 0.644 197 A CB -0.412 18.513 19.000 -0.125 0.000 0.805 197 A HN 0.407 nan 8.150 nan 0.000 0.449 198 S N -0.210 115.458 115.700 -0.053 0.000 2.566 198 S HA 0.199 4.670 4.470 0.002 0.000 0.280 198 S C -1.772 172.808 174.600 -0.033 0.000 1.343 198 S CA -0.489 57.734 58.200 0.038 0.000 1.036 198 S CB 0.128 63.495 63.200 0.278 0.000 0.866 198 S HN 0.140 nan 8.310 nan 0.000 0.526 199 P HA -0.020 nan 4.420 nan 0.000 0.223 199 P C 0.648 177.761 177.300 -0.311 0.000 1.144 199 P CA 0.938 63.858 63.100 -0.299 0.000 0.783 199 P CB -0.133 31.306 31.700 -0.436 0.000 0.771 200 F N -1.493 118.441 119.950 -0.028 0.000 2.186 200 F HA -0.025 4.503 4.527 0.002 0.000 0.299 200 F C 1.971 177.784 175.800 0.023 0.000 1.090 200 F CA 1.211 59.208 58.000 -0.004 0.000 1.307 200 F CB -0.700 38.299 39.000 -0.002 0.000 1.019 200 F HN -0.162 nan 8.300 nan 0.000 0.489 201 L N -1.561 119.780 121.223 0.196 0.000 2.840 201 L HA 0.148 4.490 4.340 0.002 0.000 0.249 201 L C 1.999 178.950 176.870 0.135 0.000 1.119 201 L CA -0.013 54.946 54.840 0.199 0.000 0.930 201 L CB -0.151 42.056 42.059 0.247 0.000 1.295 201 L HN -0.097 nan 8.230 nan 0.000 0.534 202 K N 1.491 121.906 120.400 0.025 0.000 2.049 202 K HA -0.281 4.040 4.320 0.002 0.000 0.219 202 K C 1.057 177.649 176.600 -0.014 0.000 1.056 202 K CA 2.674 58.952 56.287 -0.015 0.000 0.946 202 K CB -0.030 32.439 32.500 -0.053 0.000 0.723 202 K HN 0.235 nan 8.250 nan 0.000 0.453 203 D N -0.074 120.298 120.400 -0.047 0.000 2.378 203 D HA -0.085 4.556 4.640 0.002 0.000 0.222 203 D C 1.164 177.365 176.300 -0.164 0.000 0.980 203 D CA 0.822 54.775 54.000 -0.079 0.000 0.907 203 D CB 0.081 40.842 40.800 -0.066 0.000 0.899 203 D HN 0.346 nan 8.370 nan 0.000 0.527 204 E N -1.088 118.961 120.200 -0.252 0.000 2.415 204 E HA 0.070 4.422 4.350 0.002 0.000 0.197 204 E C 0.236 176.337 176.600 -0.832 0.000 1.007 204 E CA 0.234 56.203 56.400 -0.718 0.000 0.890 204 E CB 0.130 29.207 29.700 -1.039 0.000 0.891 204 E HN 0.374 nan 8.360 nan 0.000 0.496 205 Y N -0.166 119.927 120.300 -0.344 0.000 2.708 205 Y HA 0.196 4.747 4.550 0.002 0.000 0.287 205 Y C 1.330 177.185 175.900 -0.074 0.000 1.145 205 Y CA -0.438 57.539 58.100 -0.205 0.000 1.249 205 Y CB 0.341 38.650 38.460 -0.251 0.000 1.152 205 Y HN -0.178 nan 8.280 nan 0.000 0.532 206 K N 1.352 121.745 120.400 -0.012 0.000 1.980 206 K HA -0.158 4.163 4.320 0.002 0.000 0.229 206 K C 0.181 176.829 176.600 0.080 0.000 1.026 206 K CA 1.878 58.174 56.287 0.015 0.000 1.055 206 K CB -0.540 31.936 32.500 -0.041 0.000 0.741 206 K HN 0.291 nan 8.250 nan 0.000 0.448 207 D N 0.804 121.238 120.400 0.057 0.000 2.453 207 D HA 0.029 4.670 4.640 0.002 0.000 0.223 207 D C -0.659 175.735 176.300 0.157 0.000 1.183 207 D CA -0.199 53.851 54.000 0.085 0.000 0.933 207 D CB -0.420 40.398 40.800 0.031 0.000 1.038 207 D HN 0.022 nan 8.370 nan 0.000 0.513 208 F N 1.597 121.581 119.950 0.057 0.000 2.411 208 F HA 0.310 4.838 4.527 0.002 0.000 0.352 208 F C 0.041 175.881 175.800 0.067 0.000 1.123 208 F CA -1.167 56.879 58.000 0.077 0.000 1.044 208 F CB 1.438 40.520 39.000 0.136 0.000 1.135 208 F HN -0.050 nan 8.300 nan 0.000 0.461 209 K N 7.032 127.036 120.400 -0.659 0.000 2.231 209 K HA 0.153 4.474 4.320 0.002 0.000 0.275 209 K C -0.936 175.248 176.600 -0.693 0.000 1.105 209 K CA -0.485 55.508 56.287 -0.489 0.000 0.931 209 K CB 0.181 32.547 32.500 -0.224 0.000 1.296 209 K HN 0.490 nan 8.250 nan 0.000 0.446 210 F N 2.775 122.439 119.950 -0.476 0.000 2.604 210 F HA 0.027 4.555 4.527 0.002 0.000 0.337 210 F C 1.032 176.818 175.800 -0.023 0.000 1.294 210 F CA -0.480 57.416 58.000 -0.173 0.000 1.066 210 F CB -0.526 38.524 39.000 0.084 0.000 1.391 210 F HN 0.487 nan 8.300 nan 0.000 0.652 211 A N 3.018 125.937 122.820 0.165 0.000 2.555 211 A HA 0.112 4.433 4.320 0.002 0.000 0.233 211 A C 0.915 178.635 177.584 0.228 0.000 1.060 211 A CA 0.475 52.600 52.037 0.147 0.000 0.759 211 A CB -0.001 19.052 19.000 0.089 0.000 0.995 211 A HN 0.806 nan 8.150 nan 0.000 0.506 212 D N -0.811 119.688 120.400 0.164 0.000 2.520 212 D HA 0.155 4.796 4.640 0.002 0.000 0.223 212 D C -0.286 176.097 176.300 0.138 0.000 1.186 212 D CA -0.104 53.998 54.000 0.169 0.000 0.821 212 D CB 0.079 40.957 40.800 0.130 0.000 1.072 212 D HN 0.429 nan 8.370 nan 0.000 0.518 213 K N 1.311 121.778 120.400 0.112 0.000 2.484 213 K HA 0.391 4.713 4.320 0.002 0.000 0.226 213 K C -2.711 173.937 176.600 0.080 0.000 1.031 213 K CA -1.780 54.559 56.287 0.086 0.000 1.026 213 K CB 1.498 34.032 32.500 0.057 0.000 1.412 213 K HN -0.094 nan 8.250 nan 0.000 0.492 214 P HA -0.072 nan 4.420 nan 0.000 0.256 214 P C -0.298 177.034 177.300 0.054 0.000 1.189 214 P CA 0.004 63.156 63.100 0.087 0.000 0.808 214 P CB 0.279 32.057 31.700 0.129 0.000 0.793 215 L N 2.214 123.451 121.223 0.024 0.000 2.720 215 L HA -0.105 4.236 4.340 0.002 0.000 0.289 215 L C 1.164 178.047 176.870 0.022 0.000 1.232 215 L CA 0.629 55.475 54.840 0.010 0.000 0.915 215 L CB -0.377 41.675 42.059 -0.011 0.000 1.184 215 L HN 0.449 nan 8.230 nan 0.000 0.491 216 S N 3.270 118.974 115.700 0.006 0.000 2.713 216 S HA 0.666 5.137 4.470 0.002 0.000 0.283 216 S C -2.220 172.345 174.600 -0.058 0.000 1.161 216 S CA -1.563 56.637 58.200 -0.001 0.000 0.999 216 S CB 1.321 64.518 63.200 -0.005 0.000 1.039 216 S HN 0.385 nan 8.310 nan 0.000 0.548 217 P HA 0.136 nan 4.420 nan 0.000 0.273 217 P C -2.384 174.696 177.300 -0.368 0.000 1.237 217 P CA -0.548 62.312 63.100 -0.400 0.000 0.813 217 P CB -0.858 30.608 31.700 -0.390 0.000 0.930 218 P HA -0.085 nan 4.420 nan 0.000 0.270 218 P C -1.599 175.596 177.300 -0.175 0.000 1.216 218 P CA 0.511 63.442 63.100 -0.282 0.000 0.788 218 P CB 0.363 31.892 31.700 -0.285 0.000 0.883 219 Q N 0.000 119.735 119.800 -0.108 0.000 2.315 219 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 219 Q CA 0.000 55.760 55.803 -0.072 0.000 1.022 219 Q CB 0.000 28.697 28.738 -0.069 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481