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 2zz6_1_A DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIKDL 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.156 176.094 0.103 0.000 1.182 11 V CA 0.000 62.380 62.300 0.134 0.000 1.235 11 V CB 0.000 31.951 31.823 0.214 0.000 1.184 12 M N 5.549 125.196 119.600 0.077 0.000 2.338 12 M HA 0.169 4.654 4.480 0.008 0.000 0.360 12 M C 1.072 177.420 176.300 0.080 0.000 1.547 12 M CA 1.245 56.586 55.300 0.068 0.000 1.001 12 M CB -0.323 32.309 32.600 0.054 0.000 2.008 12 M HN 0.833 nan 8.290 nan 0.000 0.464 13 N N 3.436 122.181 118.700 0.076 0.000 2.863 13 N HA -0.240 4.504 4.740 0.008 0.000 0.245 13 N C -0.440 175.112 175.510 0.071 0.000 1.001 13 N CA 1.460 54.556 53.050 0.076 0.000 0.901 13 N CB -0.930 37.615 38.487 0.097 0.000 1.124 13 N HN 0.937 nan 8.380 nan 0.000 0.582 14 R N -2.380 118.172 120.500 0.086 0.000 3.770 14 R HA -0.211 4.133 4.340 0.008 0.000 0.305 14 R C -0.398 175.944 176.300 0.071 0.000 1.184 14 R CA 1.138 57.292 56.100 0.091 0.000 0.823 14 R CB -1.644 28.696 30.300 0.067 0.000 1.285 14 R HN 0.304 nan 8.270 nan 0.000 0.499 15 L N 0.841 122.108 121.223 0.073 0.000 2.356 15 L HA 0.585 4.930 4.340 0.008 0.000 0.277 15 L C -0.574 176.332 176.870 0.060 0.000 0.996 15 L CA -0.626 54.247 54.840 0.055 0.000 0.822 15 L CB 1.608 43.697 42.059 0.050 0.000 1.256 15 L HN 0.090 nan 8.230 nan 0.000 0.413 16 I N 5.442 126.038 120.570 0.044 0.000 2.406 16 I HA 0.332 4.507 4.170 0.008 0.000 0.290 16 I C -0.802 175.333 176.117 0.030 0.000 0.999 16 I CA -0.895 60.427 61.300 0.036 0.000 1.124 16 I CB 1.931 39.940 38.000 0.016 0.000 1.289 16 I HN 0.508 nan 8.210 nan 0.000 0.441 17 L N 7.042 128.288 121.223 0.038 0.000 2.290 17 L HA 0.566 4.911 4.340 0.008 0.000 0.284 17 L C 0.234 177.138 176.870 0.056 0.000 1.078 17 L CA 0.147 55.020 54.840 0.055 0.000 0.815 17 L CB 1.058 43.152 42.059 0.059 0.000 1.162 17 L HN 0.686 nan 8.230 nan 0.000 0.435 18 A N 6.232 129.105 122.820 0.089 0.000 2.391 18 A HA 0.449 4.774 4.320 0.008 0.000 0.316 18 A C -0.018 177.652 177.584 0.143 0.000 1.381 18 A CA -0.503 51.587 52.037 0.089 0.000 0.998 18 A CB -0.315 18.748 19.000 0.105 0.000 1.147 18 A HN 0.761 nan 8.150 nan 0.000 0.545 19 M N 3.134 122.748 119.600 0.023 0.000 2.725 19 M HA 0.241 4.726 4.480 0.008 0.000 0.322 19 M C -0.688 175.489 176.300 -0.205 0.000 1.393 19 M CA -0.753 54.499 55.300 -0.079 0.000 1.452 19 M CB -0.442 32.143 32.600 -0.024 0.000 1.242 19 M HN 0.500 nan 8.290 nan 0.000 0.487 20 D N 3.715 123.883 120.400 -0.388 0.000 2.424 20 D HA 0.174 4.819 4.640 0.008 0.000 0.220 20 D C 0.139 176.169 176.300 -0.450 0.000 1.150 20 D CA 0.149 53.964 54.000 -0.307 0.000 0.831 20 D CB 0.151 40.932 40.800 -0.032 0.000 0.981 20 D HN 0.481 nan 8.370 nan 0.000 0.500 21 L N 0.218 121.071 121.223 -0.617 0.000 2.473 21 L HA 0.191 4.536 4.340 0.008 0.000 0.268 21 L C 1.597 178.368 176.870 -0.164 0.000 1.215 21 L CA 0.105 54.726 54.840 -0.364 0.000 0.823 21 L CB 0.711 42.602 42.059 -0.280 0.000 1.099 21 L HN -0.207 nan 8.230 nan 0.000 0.483 22 M N 1.524 121.074 119.600 -0.083 0.000 2.404 22 M HA 0.140 4.625 4.480 0.008 0.000 0.271 22 M C -0.578 175.714 176.300 -0.013 0.000 1.128 22 M CA -0.079 55.198 55.300 -0.039 0.000 0.982 22 M CB -0.064 32.523 32.600 -0.021 0.000 1.445 22 M HN 0.680 nan 8.290 nan 0.000 0.495 23 N N -1.094 117.604 118.700 -0.004 0.000 2.260 23 N HA 0.314 5.059 4.740 0.008 0.000 0.293 23 N C 0.130 175.669 175.510 0.047 0.000 1.058 23 N CA -0.910 52.152 53.050 0.020 0.000 0.824 23 N CB 1.247 39.746 38.487 0.021 0.000 1.551 23 N HN -0.067 nan 8.380 nan 0.000 0.475 24 R N 1.056 121.596 120.500 0.067 0.000 2.096 24 R HA -0.206 4.139 4.340 0.008 0.000 0.240 24 R C 0.282 176.654 176.300 0.121 0.000 1.139 24 R CA 2.179 58.349 56.100 0.117 0.000 0.952 24 R CB -0.320 30.043 30.300 0.105 0.000 0.854 24 R HN 0.704 nan 8.270 nan 0.000 0.436 25 D N 0.378 120.825 120.400 0.079 0.000 2.097 25 D HA -0.154 4.490 4.640 0.008 0.000 0.195 25 D C 1.497 177.841 176.300 0.073 0.000 0.989 25 D CA 1.383 55.425 54.000 0.070 0.000 0.827 25 D CB -0.395 40.434 40.800 0.048 0.000 0.966 25 D HN 0.317 nan 8.370 nan 0.000 0.456 26 D N 0.424 120.861 120.400 0.062 0.000 2.117 26 D HA -0.055 4.590 4.640 0.008 0.000 0.198 26 D C 2.038 178.379 176.300 0.068 0.000 0.982 26 D CA 1.105 55.138 54.000 0.054 0.000 0.828 26 D CB -0.284 40.537 40.800 0.036 0.000 0.967 26 D HN 0.126 nan 8.370 nan 0.000 0.464 27 A N 0.859 123.737 122.820 0.096 0.000 1.902 27 A HA -0.126 4.199 4.320 0.008 0.000 0.217 27 A C 2.398 180.123 177.584 0.234 0.000 1.181 27 A CA 0.937 53.078 52.037 0.173 0.000 0.623 27 A CB -0.791 18.353 19.000 0.240 0.000 0.818 27 A HN 0.189 nan 8.150 nan 0.000 0.443 28 L N -1.135 120.214 121.223 0.209 0.000 2.056 28 L HA -0.170 4.174 4.340 0.008 0.000 0.207 28 L C 2.812 179.741 176.870 0.097 0.000 1.078 28 L CA 1.701 56.625 54.840 0.139 0.000 0.749 28 L CB -0.481 41.654 42.059 0.127 0.000 0.901 28 L HN 0.488 nan 8.230 nan 0.000 0.433 29 R N 0.163 120.709 120.500 0.076 0.000 2.070 29 R HA -0.158 4.187 4.340 0.008 0.000 0.233 29 R C 2.202 178.517 176.300 0.024 0.000 1.137 29 R CA 1.915 58.047 56.100 0.053 0.000 0.945 29 R CB -0.297 30.034 30.300 0.051 0.000 0.845 29 R HN 0.141 nan 8.270 nan 0.000 0.430 30 V N 0.661 120.590 119.914 0.025 0.000 2.343 30 V HA -0.217 3.908 4.120 0.008 0.000 0.247 30 V C 2.282 178.341 176.094 -0.058 0.000 1.051 30 V CA 2.315 64.626 62.300 0.018 0.000 1.036 30 V CB -0.613 31.249 31.823 0.064 0.000 0.654 30 V HN 0.500 nan 8.190 nan 0.000 0.451 31 T N 0.365 114.823 114.554 -0.161 0.000 2.788 31 T HA -0.105 4.250 4.350 0.008 0.000 0.268 31 T C 1.903 176.243 174.700 -0.601 0.000 1.044 31 T CA 1.479 63.315 62.100 -0.440 0.000 1.139 31 T CB -0.577 67.847 68.868 -0.739 0.000 0.867 31 T HN 0.622 nan 8.240 nan 0.000 0.454 32 G N 1.190 109.752 108.800 -0.396 0.000 2.408 32 G HA2 -0.153 3.812 3.960 0.008 0.000 0.217 32 G HA3 -0.153 3.812 3.960 0.008 0.000 0.217 32 G C 1.430 176.305 174.900 -0.042 0.000 1.150 32 G CA 0.432 45.481 45.100 -0.086 0.000 0.776 32 G HN 0.504 nan 8.290 nan 0.000 0.542 33 E N -0.177 120.008 120.200 -0.025 0.000 2.204 33 E HA -0.054 4.301 4.350 0.008 0.000 0.194 33 E C 2.438 179.076 176.600 0.062 0.000 0.989 33 E CA 1.182 57.598 56.400 0.026 0.000 0.824 33 E CB 0.056 29.781 29.700 0.041 0.000 0.756 33 E HN 0.506 nan 8.360 nan 0.000 0.477 34 V N -1.519 118.416 119.914 0.035 0.000 3.578 34 V HA 0.239 4.364 4.120 0.008 0.000 0.290 34 V C 1.753 177.887 176.094 0.066 0.000 1.376 34 V CA -0.079 62.309 62.300 0.147 0.000 1.083 34 V CB 0.427 32.323 31.823 0.121 0.000 0.911 34 V HN -0.043 nan 8.190 nan 0.000 0.433 35 R N 3.167 123.627 120.500 -0.066 0.000 2.127 35 R HA -0.186 4.159 4.340 0.008 0.000 0.238 35 R C 2.092 178.336 176.300 -0.093 0.000 1.134 35 R CA 2.276 58.324 56.100 -0.087 0.000 0.975 35 R CB -0.701 29.558 30.300 -0.068 0.000 0.865 35 R HN 0.853 nan 8.270 nan 0.000 0.447 36 E N -1.423 118.651 120.200 -0.210 0.000 2.409 36 E HA -0.199 4.156 4.350 0.008 0.000 0.198 36 E C 0.765 177.103 176.600 -0.437 0.000 1.024 36 E CA 1.072 57.261 56.400 -0.353 0.000 0.861 36 E CB -0.204 29.194 29.700 -0.503 0.000 0.788 36 E HN 0.580 nan 8.360 nan 0.000 0.521 37 Y N 0.457 120.755 120.300 -0.004 0.000 2.498 37 Y HA 0.387 4.942 4.550 0.007 0.000 0.259 37 Y C 0.873 176.776 175.900 0.004 0.000 1.086 37 Y CA -0.360 57.741 58.100 0.001 0.000 1.287 37 Y CB 0.932 39.391 38.460 -0.002 0.000 1.146 37 Y HN -0.081 nan 8.280 nan 0.000 0.523 38 I N 1.130 121.769 120.570 0.116 0.000 2.499 38 I HA 0.172 4.347 4.170 0.008 0.000 0.288 38 I C -0.555 175.587 176.117 0.041 0.000 1.048 38 I CA -0.559 60.788 61.300 0.078 0.000 1.062 38 I CB 1.925 39.968 38.000 0.072 0.000 1.238 38 I HN 0.047 nan 8.210 nan 0.000 0.426 39 D N 2.093 122.523 120.400 0.050 0.000 2.433 39 D HA 0.059 4.704 4.640 0.008 0.000 0.211 39 D C 0.056 176.393 176.300 0.062 0.000 1.114 39 D CA 0.093 54.124 54.000 0.051 0.000 0.837 39 D CB 0.633 41.460 40.800 0.045 0.000 0.984 39 D HN 0.286 nan 8.370 nan 0.000 0.505 40 T N 0.540 115.131 114.554 0.061 0.000 2.809 40 T HA 0.518 4.873 4.350 0.008 0.000 0.284 40 T C -0.621 174.108 174.700 0.048 0.000 0.992 40 T CA -0.560 61.576 62.100 0.059 0.000 0.957 40 T CB 2.327 71.235 68.868 0.066 0.000 0.942 40 T HN -0.148 nan 8.240 nan 0.000 0.439 41 V N 3.631 123.577 119.914 0.054 0.000 2.495 41 V HA 0.502 4.627 4.120 0.008 0.000 0.298 41 V C 0.048 176.135 176.094 -0.011 0.000 1.031 41 V CA -0.996 61.334 62.300 0.050 0.000 0.871 41 V CB 1.928 33.835 31.823 0.140 0.000 0.988 41 V HN 0.725 nan 8.190 nan 0.000 0.432 42 K N 5.136 125.511 120.400 -0.042 0.000 2.253 42 K HA 0.626 4.951 4.320 0.008 0.000 0.277 42 K C -1.156 175.375 176.600 -0.116 0.000 1.053 42 K CA -0.405 55.820 56.287 -0.104 0.000 0.892 42 K CB 0.791 33.229 32.500 -0.104 0.000 1.102 42 K HN 0.632 nan 8.250 nan 0.000 0.469 43 I N 3.517 123.983 120.570 -0.172 0.000 2.404 43 I HA 0.393 4.567 4.170 0.008 0.000 0.293 43 I C 0.521 176.556 176.117 -0.135 0.000 0.992 43 I CA -0.688 60.502 61.300 -0.183 0.000 1.149 43 I CB 2.010 39.860 38.000 -0.250 0.000 1.315 43 I HN 0.799 nan 8.210 nan 0.000 0.446 44 G N 3.377 112.149 108.800 -0.048 0.000 3.175 44 G HA2 0.318 4.283 3.960 0.008 0.000 0.255 44 G HA3 0.318 4.283 3.960 0.008 0.000 0.255 44 G C 0.043 174.992 174.900 0.082 0.000 1.352 44 G CA -0.251 44.866 45.100 0.029 0.000 1.037 44 G HN 0.579 nan 8.290 nan 0.000 0.556 45 Y N 0.423 120.781 120.300 0.097 0.000 2.293 45 Y HA -0.041 4.514 4.550 0.007 0.000 0.291 45 Y C 0.021 175.891 175.900 -0.050 0.000 1.137 45 Y CA 0.990 59.051 58.100 -0.066 0.000 1.202 45 Y CB -0.542 37.835 38.460 -0.138 0.000 0.990 45 Y HN 0.308 nan 8.280 nan 0.000 0.537 46 P HA -0.224 nan 4.420 nan 0.000 0.216 46 P C 1.578 178.884 177.300 0.011 0.000 1.153 46 P CA 1.314 64.441 63.100 0.044 0.000 0.858 46 P CB 0.025 31.736 31.700 0.018 0.000 0.789 47 L N -1.057 120.160 121.223 -0.010 0.000 2.068 47 L HA -0.040 4.305 4.340 0.008 0.000 0.204 47 L C 2.190 179.055 176.870 -0.009 0.000 1.076 47 L CA 1.602 56.418 54.840 -0.041 0.000 0.753 47 L CB -1.108 40.882 42.059 -0.115 0.000 0.910 47 L HN -0.220 nan 8.230 nan 0.000 0.439 48 V N -0.082 119.852 119.914 0.032 0.000 2.343 48 V HA -0.272 3.852 4.120 0.008 0.000 0.247 48 V C 2.440 178.557 176.094 0.038 0.000 1.051 48 V CA 1.879 64.213 62.300 0.058 0.000 1.036 48 V CB -0.498 31.407 31.823 0.136 0.000 0.654 48 V HN 0.412 nan 8.190 nan 0.000 0.451 49 L N -0.690 120.556 121.223 0.038 0.000 2.395 49 L HA -0.032 4.312 4.340 0.008 0.000 0.218 49 L C 2.273 179.134 176.870 -0.015 0.000 1.130 49 L CA 0.837 55.667 54.840 -0.017 0.000 0.826 49 L CB -0.354 41.670 42.059 -0.058 0.000 0.941 49 L HN 0.283 nan 8.230 nan 0.000 0.451 50 S N -0.963 114.735 115.700 -0.002 0.000 2.456 50 S HA 0.031 4.506 4.470 0.008 0.000 0.224 50 S C 1.516 176.118 174.600 0.003 0.000 1.035 50 S CA 0.490 58.688 58.200 -0.003 0.000 0.940 50 S CB 0.301 63.499 63.200 -0.003 0.000 0.799 50 S HN 0.351 nan 8.310 nan 0.000 0.508 51 E N 0.215 120.419 120.200 0.008 0.000 2.572 51 E HA 0.347 4.701 4.350 0.008 0.000 0.220 51 E C 0.705 177.317 176.600 0.021 0.000 0.945 51 E CA 0.268 56.679 56.400 0.017 0.000 1.070 51 E CB 1.173 30.889 29.700 0.026 0.000 1.090 51 E HN 0.392 nan 8.360 nan 0.000 0.506 52 G N 1.658 110.469 108.800 0.018 0.000 2.629 52 G HA2 -0.192 3.773 3.960 0.008 0.000 0.686 52 G HA3 -0.192 3.773 3.960 0.008 0.000 0.686 52 G C 0.549 175.471 174.900 0.037 0.000 1.232 52 G CA -0.226 44.888 45.100 0.023 0.000 0.803 52 G HN -0.089 nan 8.290 nan 0.000 0.638 53 M N 0.354 119.983 119.600 0.048 0.000 2.358 53 M HA -0.035 4.450 4.480 0.008 0.000 0.264 53 M C 1.847 178.185 176.300 0.062 0.000 1.064 53 M CA 1.596 56.940 55.300 0.073 0.000 1.093 53 M CB -0.892 31.758 32.600 0.083 0.000 1.401 53 M HN 0.619 nan 8.290 nan 0.000 0.440 54 D N 0.343 120.774 120.400 0.052 0.000 2.309 54 D HA -0.112 4.532 4.640 0.008 0.000 0.212 54 D C 1.782 178.124 176.300 0.070 0.000 0.968 54 D CA 0.639 54.672 54.000 0.055 0.000 0.882 54 D CB -0.289 40.539 40.800 0.047 0.000 0.918 54 D HN 0.319 nan 8.370 nan 0.000 0.503 55 I N 0.454 121.061 120.570 0.061 0.000 2.454 55 I HA -0.189 3.986 4.170 0.008 0.000 0.254 55 I C 1.939 178.098 176.117 0.069 0.000 1.156 55 I CA 0.735 62.081 61.300 0.077 0.000 1.433 55 I CB 0.082 38.078 38.000 -0.006 0.000 1.082 55 I HN -0.061 nan 8.210 nan 0.000 0.432 56 I N 0.163 120.752 120.570 0.031 0.000 2.202 56 I HA -0.282 3.893 4.170 0.008 0.000 0.242 56 I C 2.574 178.762 176.117 0.117 0.000 1.091 56 I CA 1.376 62.697 61.300 0.036 0.000 1.368 56 I CB -0.615 37.399 38.000 0.022 0.000 1.058 56 I HN 0.248 nan 8.210 nan 0.000 0.410 57 A N 0.084 122.963 122.820 0.099 0.000 1.930 57 A HA -0.249 4.076 4.320 0.008 0.000 0.217 57 A C 2.286 179.933 177.584 0.104 0.000 1.175 57 A CA 1.797 53.888 52.037 0.090 0.000 0.627 57 A CB -0.606 18.433 19.000 0.064 0.000 0.815 57 A HN 0.512 nan 8.150 nan 0.000 0.443 58 E N -1.248 119.033 120.200 0.135 0.000 2.051 58 E HA -0.191 4.164 4.350 0.008 0.000 0.192 58 E C 1.635 178.312 176.600 0.128 0.000 0.991 58 E CA 1.264 57.734 56.400 0.117 0.000 0.799 58 E CB -0.249 29.543 29.700 0.152 0.000 0.748 58 E HN 0.524 nan 8.360 nan 0.000 0.449 59 F N 1.010 120.983 119.950 0.038 0.000 2.102 59 F HA -0.056 4.475 4.527 0.007 0.000 0.298 59 F C 2.677 178.546 175.800 0.116 0.000 1.105 59 F CA 1.477 59.569 58.000 0.153 0.000 1.239 59 F CB -0.493 38.650 39.000 0.239 0.000 0.991 59 F HN -0.036 nan 8.300 nan 0.000 0.474 60 R N 0.401 121.066 120.500 0.275 0.000 2.096 60 R HA -0.225 4.119 4.340 0.008 0.000 0.240 60 R C 2.342 178.681 176.300 0.065 0.000 1.139 60 R CA 2.008 58.205 56.100 0.161 0.000 0.952 60 R CB -0.251 30.119 30.300 0.117 0.000 0.854 60 R HN 0.203 nan 8.270 nan 0.000 0.436 61 K N -0.014 120.393 120.400 0.011 0.000 1.984 61 K HA -0.171 4.154 4.320 0.008 0.000 0.209 61 K C 2.233 178.745 176.600 -0.146 0.000 1.046 61 K CA 1.452 57.710 56.287 -0.050 0.000 0.934 61 K CB -0.126 32.344 32.500 -0.049 0.000 0.717 61 K HN 0.024 nan 8.250 nan 0.000 0.438 62 R N -0.745 119.573 120.500 -0.304 0.000 2.103 62 R HA -0.135 4.209 4.340 0.008 0.000 0.242 62 R C 1.735 177.632 176.300 -0.671 0.000 1.142 62 R CA 2.208 57.940 56.100 -0.613 0.000 0.960 62 R CB -0.142 29.516 30.300 -1.069 0.000 0.858 62 R HN 0.266 nan 8.270 nan 0.000 0.439 63 F N -1.534 118.363 119.950 -0.089 0.000 2.704 63 F HA 0.308 4.839 4.527 0.006 0.000 0.304 63 F C 1.324 177.107 175.800 -0.029 0.000 1.094 63 F CA 0.094 58.049 58.000 -0.075 0.000 1.275 63 F CB 0.819 39.757 39.000 -0.104 0.000 1.073 63 F HN 0.145 nan 8.300 nan 0.000 0.586 64 G N 1.864 110.719 108.800 0.092 0.000 2.356 64 G HA2 -0.323 3.642 3.960 0.008 0.000 0.296 64 G HA3 -0.323 3.642 3.960 0.008 0.000 0.296 64 G C 0.103 175.061 174.900 0.098 0.000 1.022 64 G CA 0.222 45.364 45.100 0.070 0.000 0.961 64 G HN 0.541 nan 8.290 nan 0.000 0.510 65 C N -1.501 117.885 119.300 0.144 0.000 2.486 65 C HA 0.953 5.418 4.460 0.008 0.000 0.348 65 C C 0.691 175.746 174.990 0.108 0.000 1.203 65 C CA -2.111 56.984 59.018 0.127 0.000 1.911 65 C CB 1.783 29.620 27.740 0.163 0.000 2.340 65 C HN 0.515 nan 8.230 nan 0.000 0.511 66 R N 1.198 121.746 120.500 0.081 0.000 2.490 66 R HA 0.562 4.906 4.340 0.008 0.000 0.278 66 R C -0.519 175.821 176.300 0.066 0.000 1.069 66 R CA -0.406 55.732 56.100 0.063 0.000 1.080 66 R CB 0.755 31.084 30.300 0.048 0.000 1.030 66 R HN 0.691 nan 8.270 nan 0.000 0.491 67 I N 4.270 124.869 120.570 0.048 0.000 2.418 67 I HA 0.375 4.550 4.170 0.008 0.000 0.287 67 I C 0.281 176.372 176.117 -0.044 0.000 1.008 67 I CA -0.721 60.587 61.300 0.013 0.000 1.104 67 I CB 1.495 39.507 38.000 0.021 0.000 1.264 67 I HN 0.407 nan 8.210 nan 0.000 0.438 68 I N 5.060 125.565 120.570 -0.109 0.000 2.321 68 I HA 0.401 4.576 4.170 0.008 0.000 0.291 68 I C 0.570 176.510 176.117 -0.294 0.000 0.998 68 I CA -0.635 60.550 61.300 -0.192 0.000 1.227 68 I CB 1.799 39.625 38.000 -0.291 0.000 1.368 68 I HN 0.627 nan 8.210 nan 0.000 0.466 69 A N 4.806 127.376 122.820 -0.417 0.000 2.343 69 A HA 0.180 4.505 4.320 0.008 0.000 0.305 69 A C -0.135 176.978 177.584 -0.785 0.000 1.308 69 A CA -0.316 51.216 52.037 -0.841 0.000 0.949 69 A CB -0.054 18.152 19.000 -1.322 0.000 1.148 69 A HN 0.666 nan 8.150 nan 0.000 0.545 70 D N 3.064 123.151 120.400 -0.522 0.000 2.522 70 D HA 0.237 4.882 4.640 0.008 0.000 0.218 70 D C 0.046 176.282 176.300 -0.107 0.000 1.149 70 D CA -0.054 53.784 54.000 -0.270 0.000 0.981 70 D CB -0.484 40.220 40.800 -0.160 0.000 1.041 70 D HN 0.552 nan 8.370 nan 0.000 0.518 71 F N 1.155 120.895 119.950 -0.351 0.000 2.695 71 F HA 0.145 4.677 4.527 0.007 0.000 0.303 71 F C 1.191 176.957 175.800 -0.057 0.000 1.091 71 F CA -0.743 56.976 58.000 -0.469 0.000 1.300 71 F CB 0.288 39.012 39.000 -0.461 0.000 1.071 71 F HN 0.021 nan 8.300 nan 0.000 0.578 72 K N 1.672 122.139 120.400 0.111 0.000 3.540 72 K HA -0.184 4.141 4.320 0.008 0.000 0.274 72 K C -0.386 176.363 176.600 0.249 0.000 0.890 72 K CA -0.304 56.042 56.287 0.098 0.000 0.701 72 K CB -1.308 31.263 32.500 0.118 0.000 1.523 72 K HN 0.015 nan 8.250 nan 0.000 0.450 73 V N 0.445 120.462 119.914 0.172 0.000 2.557 73 V HA 0.087 4.212 4.120 0.008 0.000 0.301 73 V C 1.110 177.264 176.094 0.101 0.000 1.026 73 V CA 1.210 63.600 62.300 0.149 0.000 1.137 73 V CB 1.077 32.956 31.823 0.093 0.000 0.917 73 V HN 0.560 nan 8.190 nan 0.000 0.484 74 A N 3.712 126.563 122.820 0.051 0.000 3.106 74 A HA 0.413 4.738 4.320 0.008 0.000 0.227 74 A C -0.199 177.329 177.584 -0.093 0.000 0.920 74 A CA -0.419 51.556 52.037 -0.103 0.000 1.088 74 A CB 0.023 18.958 19.000 -0.109 0.000 1.233 74 A HN 0.736 nan 8.150 nan 0.000 0.503 75 D N 0.032 120.399 120.400 -0.055 0.000 2.650 75 D HA 0.542 5.187 4.640 0.008 0.000 0.255 75 D C 0.499 176.773 176.300 -0.043 0.000 1.135 75 D CA -0.350 53.627 54.000 -0.038 0.000 1.099 75 D CB 1.540 42.331 40.800 -0.015 0.000 1.273 75 D HN 0.462 nan 8.370 nan 0.000 0.628 76 I N -1.959 118.595 120.570 -0.027 0.000 3.004 76 I HA 0.235 4.410 4.170 0.008 0.000 0.287 76 I C -1.828 174.280 176.117 -0.015 0.000 1.144 76 I CA -1.370 59.917 61.300 -0.022 0.000 1.353 76 I CB 0.357 38.349 38.000 -0.014 0.000 1.417 76 I HN 0.112 nan 8.210 nan 0.000 0.602 77 P HA -0.179 nan 4.420 nan 0.000 0.214 77 P C 1.126 178.426 177.300 0.001 0.000 1.163 77 P CA 1.749 64.847 63.100 -0.004 0.000 0.889 77 P CB 0.106 31.805 31.700 -0.001 0.000 0.790 78 E N -1.407 118.793 120.200 0.000 0.000 2.110 78 E HA -0.127 4.228 4.350 0.008 0.000 0.193 78 E C 1.966 178.568 176.600 0.002 0.000 0.988 78 E CA 1.645 58.047 56.400 0.003 0.000 0.804 78 E CB -1.151 28.549 29.700 0.001 0.000 0.745 78 E HN 0.234 nan 8.360 nan 0.000 0.458 79 T N 0.543 115.096 114.554 -0.002 0.000 2.896 79 T HA -0.037 4.317 4.350 0.008 0.000 0.263 79 T C 1.451 176.152 174.700 0.002 0.000 1.050 79 T CA 0.866 62.965 62.100 -0.003 0.000 1.140 79 T CB -0.197 68.666 68.868 -0.008 0.000 0.877 79 T HN 0.066 nan 8.240 nan 0.000 0.457 80 N N 1.451 120.152 118.700 0.002 0.000 2.104 80 N HA -0.076 4.669 4.740 0.008 0.000 0.190 80 N C 1.874 177.389 175.510 0.008 0.000 1.024 80 N CA 1.042 54.096 53.050 0.007 0.000 0.853 80 N CB -0.222 38.266 38.487 0.003 0.000 1.008 80 N HN 0.535 nan 8.380 nan 0.000 0.424 81 E N 0.568 120.776 120.200 0.013 0.000 2.077 81 E HA -0.147 4.208 4.350 0.008 0.000 0.193 81 E C 1.725 178.336 176.600 0.018 0.000 0.989 81 E CA 1.003 57.416 56.400 0.023 0.000 0.800 81 E CB -0.020 29.696 29.700 0.026 0.000 0.746 81 E HN 0.390 nan 8.360 nan 0.000 0.452 82 K N 0.434 120.841 120.400 0.012 0.000 2.057 82 K HA -0.101 4.223 4.320 0.008 0.000 0.207 82 K C 2.159 178.762 176.600 0.004 0.000 1.049 82 K CA 0.950 57.244 56.287 0.010 0.000 0.931 82 K CB -0.072 32.431 32.500 0.006 0.000 0.714 82 K HN 0.114 nan 8.250 nan 0.000 0.440 83 I N 0.639 121.211 120.570 0.004 0.000 2.252 83 I HA -0.343 3.832 4.170 0.008 0.000 0.245 83 I C 2.356 178.447 176.117 -0.044 0.000 1.102 83 I CA 0.927 62.236 61.300 0.016 0.000 1.385 83 I CB -0.328 37.702 38.000 0.050 0.000 1.064 83 I HN 0.253 nan 8.210 nan 0.000 0.414 84 C N 0.179 119.417 119.300 -0.104 0.000 2.429 84 C HA -0.144 4.321 4.460 0.008 0.000 0.277 84 C C 2.949 177.756 174.990 -0.304 0.000 1.262 84 C CA 0.753 59.574 59.018 -0.330 0.000 1.733 84 C CB -1.170 26.467 27.740 -0.172 0.000 2.010 84 C HN 0.437 nan 8.230 nan 0.000 0.483 85 R N 0.960 121.433 120.500 -0.046 0.000 2.081 85 R HA -0.125 4.219 4.340 0.008 0.000 0.235 85 R C 2.249 178.568 176.300 0.033 0.000 1.131 85 R CA 1.733 57.866 56.100 0.055 0.000 0.960 85 R CB -0.381 29.958 30.300 0.064 0.000 0.856 85 R HN 0.502 nan 8.270 nan 0.000 0.436 86 A N -0.459 122.364 122.820 0.005 0.000 1.969 86 A HA -0.110 4.215 4.320 0.008 0.000 0.218 86 A C 2.084 179.687 177.584 0.031 0.000 1.169 86 A CA 1.880 53.935 52.037 0.030 0.000 0.635 86 A CB -0.594 18.427 19.000 0.035 0.000 0.810 86 A HN 0.413 nan 8.150 nan 0.000 0.445 87 T N -0.500 114.025 114.554 -0.048 0.000 2.812 87 T HA -0.041 4.314 4.350 0.008 0.000 0.264 87 T C 1.441 176.100 174.700 -0.067 0.000 1.042 87 T CA 1.387 63.437 62.100 -0.083 0.000 1.140 87 T CB -0.365 68.350 68.868 -0.255 0.000 0.870 87 T HN 0.404 nan 8.240 nan 0.000 0.445 88 F N 1.619 121.586 119.950 0.028 0.000 2.259 88 F HA 0.192 4.724 4.527 0.008 0.000 0.298 88 F C 2.252 178.063 175.800 0.019 0.000 1.088 88 F CA 0.135 58.141 58.000 0.010 0.000 1.358 88 F CB -0.585 38.420 39.000 0.008 0.000 1.040 88 F HN 0.079 nan 8.300 nan 0.000 0.505 89 K N 0.749 121.264 120.400 0.191 0.000 2.147 89 K HA -0.109 4.216 4.320 0.008 0.000 0.205 89 K C 2.002 178.662 176.600 0.099 0.000 1.049 89 K CA 1.199 57.559 56.287 0.121 0.000 0.936 89 K CB -0.230 32.322 32.500 0.088 0.000 0.722 89 K HN 0.164 nan 8.250 nan 0.000 0.446 90 A N -0.122 122.756 122.820 0.097 0.000 2.239 90 A HA 0.150 4.475 4.320 0.008 0.000 0.209 90 A C 1.409 179.042 177.584 0.082 0.000 1.171 90 A CA 1.031 53.117 52.037 0.082 0.000 0.768 90 A CB -0.414 18.637 19.000 0.085 0.000 0.790 90 A HN 0.619 nan 8.150 nan 0.000 0.478 91 G N -2.453 106.409 108.800 0.103 0.000 2.184 91 G HA2 0.149 4.114 3.960 0.008 0.000 0.206 91 G HA3 0.149 4.114 3.960 0.008 0.000 0.206 91 G C 0.440 175.400 174.900 0.099 0.000 0.995 91 G CA 0.095 45.249 45.100 0.091 0.000 0.651 91 G HN 1.533 nan 8.290 nan 0.000 0.511 92 A N 0.441 123.333 122.820 0.121 0.000 2.498 92 A HA 0.511 4.836 4.320 0.008 0.000 0.239 92 A C 1.153 178.845 177.584 0.180 0.000 1.068 92 A CA 0.933 53.034 52.037 0.107 0.000 0.766 92 A CB 0.259 19.267 19.000 0.012 0.000 1.003 92 A HN 0.249 nan 8.150 nan 0.000 0.497 93 D N 0.502 120.963 120.400 0.101 0.000 2.249 93 D HA 0.273 4.918 4.640 0.008 0.000 0.205 93 D C 0.681 177.047 176.300 0.109 0.000 0.962 93 D CA 1.662 55.700 54.000 0.064 0.000 0.860 93 D CB 0.312 41.138 40.800 0.044 0.000 0.955 93 D HN 0.705 nan 8.370 nan 0.000 0.505 94 A N 0.206 123.149 122.820 0.206 0.000 2.609 94 A HA 0.667 4.992 4.320 0.008 0.000 0.291 94 A C -1.621 176.094 177.584 0.218 0.000 1.096 94 A CA -0.594 51.630 52.037 0.312 0.000 0.684 94 A CB 1.871 21.091 19.000 0.366 0.000 1.282 94 A HN 0.073 nan 8.150 nan 0.000 0.412 95 I N 0.499 121.207 120.570 0.229 0.000 2.686 95 I HA 0.593 4.768 4.170 0.008 0.000 0.295 95 I C -1.488 174.648 176.117 0.032 0.000 1.114 95 I CA -1.127 60.145 61.300 -0.047 0.000 1.038 95 I CB 1.644 39.524 38.000 -0.201 0.000 1.238 95 I HN 0.616 nan 8.210 nan 0.000 0.420 96 I N 7.552 128.074 120.570 -0.079 0.000 2.331 96 I HA 0.367 4.541 4.170 0.008 0.000 0.292 96 I C -0.476 175.632 176.117 -0.015 0.000 0.998 96 I CA -0.653 60.637 61.300 -0.017 0.000 1.267 96 I CB 1.540 39.481 38.000 -0.098 0.000 1.386 96 I HN 0.314 nan 8.210 nan 0.000 0.476 97 V N 3.209 123.129 119.914 0.010 0.000 2.735 97 V HA 0.501 4.625 4.120 0.008 0.000 0.310 97 V C -0.177 175.917 176.094 -0.000 0.000 1.061 97 V CA -0.766 61.541 62.300 0.013 0.000 0.913 97 V CB 1.688 33.526 31.823 0.025 0.000 1.005 97 V HN 0.552 nan 8.190 nan 0.000 0.428 98 H N 2.763 121.826 119.070 -0.011 0.000 2.732 98 H HA 0.345 4.906 4.556 0.008 0.000 0.351 98 H C 1.157 176.433 175.328 -0.088 0.000 1.090 98 H CA 1.072 57.104 56.048 -0.027 0.000 1.431 98 H CB 2.062 31.712 29.762 -0.185 0.000 1.447 98 H HN 1.045 nan 8.280 nan 0.000 0.582 99 G N 2.925 111.834 108.800 0.182 0.000 2.986 99 G HA2 -0.130 3.835 3.960 0.008 0.000 0.213 99 G HA3 -0.130 3.835 3.960 0.008 0.000 0.213 99 G C 1.337 176.301 174.900 0.107 0.000 1.156 99 G CA -0.160 45.007 45.100 0.111 0.000 0.763 99 G HN 0.634 nan 8.290 nan 0.000 0.547 100 F N 1.189 121.223 119.950 0.141 0.000 2.365 100 F HA 0.191 4.722 4.527 0.008 0.000 0.300 100 F C -0.765 175.055 175.800 0.033 0.000 1.090 100 F CA -0.157 57.884 58.000 0.069 0.000 1.408 100 F CB -1.025 37.997 39.000 0.036 0.000 1.060 100 F HN -0.012 nan 8.300 nan 0.000 0.534 101 P HA 0.217 nan 4.420 nan 0.000 0.242 101 P C 0.452 177.713 177.300 -0.065 0.000 1.197 101 P CA 1.230 64.191 63.100 -0.233 0.000 0.765 101 P CB 0.010 31.494 31.700 -0.360 0.000 0.936 102 G N -0.991 107.796 108.800 -0.022 0.000 2.603 102 G HA2 0.022 3.987 3.960 0.008 0.000 0.686 102 G HA3 0.022 3.987 3.960 0.008 0.000 0.686 102 G C 0.779 175.682 174.900 0.007 0.000 1.286 102 G CA -0.475 44.633 45.100 0.013 0.000 0.871 102 G HN 0.074 nan 8.290 nan 0.000 0.568 103 A N -0.431 122.400 122.820 0.019 0.000 1.930 103 A HA 0.091 4.416 4.320 0.008 0.000 0.217 103 A C 2.126 179.716 177.584 0.010 0.000 1.175 103 A CA 2.562 54.610 52.037 0.019 0.000 0.627 103 A CB -0.550 18.464 19.000 0.025 0.000 0.815 103 A HN 1.347 nan 8.150 nan 0.000 0.443 104 D N -0.311 120.093 120.400 0.006 0.000 2.144 104 D HA -0.077 4.567 4.640 0.008 0.000 0.200 104 D C 1.812 178.111 176.300 -0.002 0.000 0.978 104 D CA 1.535 55.537 54.000 0.004 0.000 0.833 104 D CB -0.885 39.917 40.800 0.003 0.000 0.961 104 D HN 0.284 nan 8.370 nan 0.000 0.470 105 S N -0.227 115.465 115.700 -0.013 0.000 2.383 105 S HA -0.064 4.411 4.470 0.008 0.000 0.227 105 S C 2.203 176.796 174.600 -0.013 0.000 1.026 105 S CA 0.780 58.967 58.200 -0.022 0.000 0.981 105 S CB -0.203 62.965 63.200 -0.054 0.000 0.818 105 S HN 0.183 nan 8.310 nan 0.000 0.472 106 V N 1.869 121.778 119.914 -0.009 0.000 2.358 106 V HA -0.097 4.028 4.120 0.008 0.000 0.246 106 V C 2.484 178.582 176.094 0.008 0.000 1.047 106 V CA 1.671 63.971 62.300 -0.000 0.000 1.035 106 V CB -0.580 31.245 31.823 0.003 0.000 0.658 106 V HN 0.274 nan 8.190 nan 0.000 0.452 107 R N 1.372 121.878 120.500 0.009 0.000 2.105 107 R HA -0.111 4.234 4.340 0.008 0.000 0.239 107 R C 2.092 178.403 176.300 0.019 0.000 1.135 107 R CA 1.888 57.995 56.100 0.012 0.000 0.967 107 R CB -0.993 29.314 30.300 0.012 0.000 0.861 107 R HN 0.446 nan 8.270 nan 0.000 0.442 108 A N -0.428 122.402 122.820 0.017 0.000 1.933 108 A HA -0.177 4.147 4.320 0.008 0.000 0.218 108 A C 2.507 180.115 177.584 0.040 0.000 1.175 108 A CA 1.676 53.727 52.037 0.024 0.000 0.628 108 A CB -1.027 17.982 19.000 0.016 0.000 0.814 108 A HN 0.550 nan 8.150 nan 0.000 0.444 109 C N -0.869 118.456 119.300 0.040 0.000 2.446 109 C HA 0.018 4.483 4.460 0.008 0.000 0.277 109 C C 2.601 177.650 174.990 0.099 0.000 1.275 109 C CA 0.824 59.883 59.018 0.069 0.000 1.727 109 C CB -1.514 26.259 27.740 0.054 0.000 2.010 109 C HN 0.623 nan 8.230 nan 0.000 0.486 110 L N 1.377 122.633 121.223 0.056 0.000 2.083 110 L HA -0.155 4.190 4.340 0.008 0.000 0.209 110 L C 2.350 179.246 176.870 0.042 0.000 1.083 110 L CA 1.311 56.175 54.840 0.040 0.000 0.752 110 L CB -0.743 41.322 42.059 0.010 0.000 0.899 110 L HN 0.412 nan 8.230 nan 0.000 0.433 111 N N -0.251 118.475 118.700 0.043 0.000 2.120 111 N HA -0.134 4.611 4.740 0.008 0.000 0.188 111 N C 1.888 177.432 175.510 0.057 0.000 1.024 111 N CA 1.224 54.296 53.050 0.037 0.000 0.852 111 N CB -0.431 38.075 38.487 0.032 0.000 1.003 111 N HN 0.113 nan 8.380 nan 0.000 0.424 112 V N 1.494 121.467 119.914 0.098 0.000 2.358 112 V HA -0.140 3.985 4.120 0.008 0.000 0.246 112 V C 2.401 178.594 176.094 0.165 0.000 1.047 112 V CA 1.660 64.051 62.300 0.152 0.000 1.035 112 V CB -0.963 30.984 31.823 0.206 0.000 0.658 112 V HN 0.277 nan 8.190 nan 0.000 0.452 113 A N -0.324 122.601 122.820 0.175 0.000 1.933 113 A HA -0.279 4.046 4.320 0.008 0.000 0.218 113 A C 2.290 179.807 177.584 -0.112 0.000 1.175 113 A CA 2.023 54.033 52.037 -0.045 0.000 0.628 113 A CB -0.483 18.525 19.000 0.014 0.000 0.814 113 A HN 0.633 nan 8.150 nan 0.000 0.444 114 E N -0.093 120.085 120.200 -0.037 0.000 2.072 114 E HA -0.216 4.138 4.350 0.008 0.000 0.191 114 E C 1.849 178.422 176.600 -0.044 0.000 0.985 114 E CA 1.320 57.692 56.400 -0.046 0.000 0.801 114 E CB -0.134 29.554 29.700 -0.021 0.000 0.750 114 E HN 0.754 nan 8.360 nan 0.000 0.452 115 E N -0.300 119.890 120.200 -0.018 0.000 2.153 115 E HA -0.140 4.214 4.350 0.008 0.000 0.194 115 E C 1.659 178.241 176.600 -0.030 0.000 0.988 115 E CA 1.132 57.526 56.400 -0.009 0.000 0.811 115 E CB 0.028 29.741 29.700 0.022 0.000 0.746 115 E HN 0.389 nan 8.360 nan 0.000 0.466 116 M N -0.785 118.775 119.600 -0.067 0.000 2.356 116 M HA 0.224 4.709 4.480 0.008 0.000 0.262 116 M C 0.722 176.908 176.300 -0.190 0.000 1.097 116 M CA 0.216 55.452 55.300 -0.107 0.000 0.991 116 M CB 1.213 33.764 32.600 -0.083 0.000 1.450 116 M HN 0.169 nan 8.290 nan 0.000 0.495 117 G N 2.207 110.898 108.800 -0.182 0.000 2.246 117 G HA2 -0.210 3.755 3.960 0.008 0.000 0.273 117 G HA3 -0.210 3.755 3.960 0.008 0.000 0.273 117 G C -0.047 174.698 174.900 -0.259 0.000 1.055 117 G CA 0.047 45.041 45.100 -0.177 0.000 0.851 117 G HN 0.371 nan 8.290 nan 0.000 0.500 118 R N -0.549 119.702 120.500 -0.415 0.000 3.084 118 R HA 0.766 5.110 4.340 0.008 0.000 0.234 118 R C 0.025 176.133 176.300 -0.319 0.000 1.433 118 R CA -0.740 55.048 56.100 -0.520 0.000 1.053 118 R CB 0.668 30.177 30.300 -1.318 0.000 1.449 118 R HN 0.436 nan 8.270 nan 0.000 0.505 119 E N 0.092 120.182 120.200 -0.183 0.000 2.312 119 E HA 0.481 4.836 4.350 0.008 0.000 0.267 119 E C -1.032 175.650 176.600 0.137 0.000 0.894 119 E CA -0.945 55.434 56.400 -0.035 0.000 0.773 119 E CB 2.838 32.522 29.700 -0.026 0.000 1.241 119 E HN 0.030 nan 8.360 nan 0.000 0.432 120 V N 2.625 122.575 119.914 0.060 0.000 2.459 120 V HA 0.385 4.510 4.120 0.008 0.000 0.295 120 V C -1.056 175.040 176.094 0.003 0.000 1.029 120 V CA -0.599 61.771 62.300 0.117 0.000 0.874 120 V CB 0.835 32.688 31.823 0.051 0.000 0.985 120 V HN 0.509 nan 8.190 nan 0.000 0.438 121 F N 4.495 124.423 119.950 -0.037 0.000 2.436 121 F HA 0.575 5.107 4.527 0.009 0.000 0.340 121 F C -0.132 175.599 175.800 -0.114 0.000 1.113 121 F CA -0.676 57.279 58.000 -0.076 0.000 1.022 121 F CB 1.745 40.732 39.000 -0.021 0.000 1.128 121 F HN 0.283 nan 8.300 nan 0.000 0.466 122 L N 5.616 126.787 121.223 -0.087 0.000 2.264 122 L HA 0.491 4.835 4.340 0.008 0.000 0.289 122 L C -0.989 175.922 176.870 0.068 0.000 1.044 122 L CA -0.646 54.159 54.840 -0.058 0.000 0.807 122 L CB 0.783 42.727 42.059 -0.193 0.000 1.192 122 L HN 0.524 nan 8.230 nan 0.000 0.425 123 L N 5.411 126.672 121.223 0.063 0.000 2.281 123 L HA 0.411 4.756 4.340 0.008 0.000 0.285 123 L C 0.979 177.943 176.870 0.157 0.000 1.074 123 L CA 0.806 55.688 54.840 0.069 0.000 0.817 123 L CB 0.907 42.902 42.059 -0.106 0.000 1.168 123 L HN 0.932 nan 8.230 nan 0.000 0.434 124 T N 1.029 115.694 114.554 0.185 0.000 3.401 124 T HA 0.187 4.542 4.350 0.008 0.000 0.225 124 T C 0.467 175.281 174.700 0.189 0.000 0.961 124 T CA -0.002 62.217 62.100 0.199 0.000 1.429 124 T CB -0.336 68.640 68.868 0.179 0.000 1.213 124 T HN 0.578 nan 8.240 nan 0.000 0.440 125 E N 0.388 120.670 120.200 0.136 0.000 2.191 125 E HA 0.485 4.840 4.350 0.008 0.000 0.278 125 E C -0.751 175.922 176.600 0.121 0.000 0.972 125 E CA -0.555 55.913 56.400 0.114 0.000 0.804 125 E CB 1.180 30.913 29.700 0.054 0.000 1.110 125 E HN 0.396 nan 8.360 nan 0.000 0.394 126 M N 1.762 121.451 119.600 0.149 0.000 2.283 126 M HA 0.095 4.580 4.480 0.008 0.000 0.314 126 M C 1.260 177.633 176.300 0.121 0.000 1.153 126 M CA -0.115 55.302 55.300 0.196 0.000 1.084 126 M CB 1.361 34.191 32.600 0.384 0.000 1.468 126 M HN 0.664 nan 8.290 nan 0.000 0.474 127 S N -1.070 114.737 115.700 0.178 0.000 2.524 127 S HA 0.010 4.485 4.470 0.008 0.000 0.216 127 S C 0.575 175.230 174.600 0.091 0.000 0.987 127 S CA -0.182 58.081 58.200 0.104 0.000 0.909 127 S CB -0.427 62.831 63.200 0.096 0.000 0.781 127 S HN 0.768 nan 8.310 nan 0.000 0.521 128 H N 0.863 119.950 119.070 0.029 0.000 2.546 128 H HA 0.439 5.000 4.556 0.008 0.000 0.365 128 H C -2.332 173.000 175.328 0.007 0.000 1.220 128 H CA -1.885 54.175 56.048 0.020 0.000 1.386 128 H CB -0.453 29.327 29.762 0.030 0.000 1.510 128 H HN -0.095 nan 8.280 nan 0.000 0.591 129 P HA -0.113 nan 4.420 nan 0.000 0.216 129 P C 1.718 178.872 177.300 -0.243 0.000 1.153 129 P CA 2.376 65.394 63.100 -0.136 0.000 0.858 129 P CB -0.402 31.276 31.700 -0.036 0.000 0.789 130 G N -0.188 108.467 108.800 -0.242 0.000 2.498 130 G HA2 -0.213 3.752 3.960 0.008 0.000 0.219 130 G HA3 -0.213 3.752 3.960 0.008 0.000 0.219 130 G C 1.554 176.257 174.900 -0.327 0.000 1.119 130 G CA 0.699 45.693 45.100 -0.177 0.000 0.766 130 G HN 0.349 nan 8.290 nan 0.000 0.552 131 A N 0.773 123.182 122.820 -0.686 0.000 2.070 131 A HA 0.004 4.329 4.320 0.008 0.000 0.220 131 A C 2.068 179.522 177.584 -0.217 0.000 1.159 131 A CA 1.552 53.367 52.037 -0.370 0.000 0.656 131 A CB -0.246 18.548 19.000 -0.344 0.000 0.800 131 A HN 0.493 nan 8.150 nan 0.000 0.453 132 E N -0.661 119.398 120.200 -0.235 0.000 2.347 132 E HA -0.100 4.255 4.350 0.008 0.000 0.196 132 E C 1.836 178.286 176.600 -0.250 0.000 1.008 132 E CA 0.839 57.124 56.400 -0.190 0.000 0.852 132 E CB -0.221 29.380 29.700 -0.165 0.000 0.783 132 E HN 0.705 nan 8.360 nan 0.000 0.505 133 M N -0.729 118.651 119.600 -0.366 0.000 2.099 133 M HA -0.081 4.404 4.480 0.008 0.000 0.262 133 M C 1.186 176.953 176.300 -0.888 0.000 1.067 133 M CA 1.802 56.672 55.300 -0.716 0.000 1.124 133 M CB 0.050 32.053 32.600 -0.995 0.000 1.353 133 M HN 0.122 nan 8.290 nan 0.000 0.410 134 F N -2.084 117.818 119.950 -0.079 0.000 2.671 134 F HA 0.247 4.779 4.527 0.008 0.000 0.303 134 F C 1.816 177.569 175.800 -0.078 0.000 0.935 134 F CA -0.335 57.615 58.000 -0.083 0.000 1.136 134 F CB 0.018 38.946 39.000 -0.120 0.000 0.929 134 F HN -0.136 nan 8.300 nan 0.000 0.659 135 I N 0.700 121.316 120.570 0.078 0.000 2.202 135 I HA -0.272 3.903 4.170 0.008 0.000 0.242 135 I C 2.581 178.727 176.117 0.047 0.000 1.091 135 I CA 1.539 62.873 61.300 0.057 0.000 1.368 135 I CB -0.378 37.661 38.000 0.064 0.000 1.058 135 I HN 0.237 nan 8.210 nan 0.000 0.410 136 Q N 1.062 120.861 119.800 -0.001 0.000 2.112 136 Q HA -0.210 4.135 4.340 0.008 0.000 0.206 136 Q C 2.170 178.171 176.000 0.002 0.000 0.987 136 Q CA 2.046 57.842 55.803 -0.011 0.000 0.858 136 Q CB -0.346 28.361 28.738 -0.051 0.000 0.905 136 Q HN 0.567 nan 8.270 nan 0.000 0.420 137 G N -0.600 108.202 108.800 0.003 0.000 2.509 137 G HA2 -0.096 3.869 3.960 0.008 0.000 0.218 137 G HA3 -0.096 3.869 3.960 0.008 0.000 0.218 137 G C 1.114 176.036 174.900 0.037 0.000 1.124 137 G CA 0.687 45.795 45.100 0.014 0.000 0.776 137 G HN 0.464 nan 8.290 nan 0.000 0.547 138 A N -0.063 122.792 122.820 0.058 0.000 2.343 138 A HA 0.711 5.036 4.320 0.008 0.000 0.223 138 A C 2.409 180.043 177.584 0.082 0.000 1.214 138 A CA 1.160 53.243 52.037 0.075 0.000 0.900 138 A CB -0.040 19.022 19.000 0.102 0.000 0.942 138 A HN 0.456 nan 8.150 nan 0.000 0.507 139 A N 0.847 123.710 122.820 0.073 0.000 1.908 139 A HA -0.193 4.131 4.320 0.008 0.000 0.218 139 A C 1.662 179.282 177.584 0.060 0.000 1.181 139 A CA 2.024 54.109 52.037 0.079 0.000 0.627 139 A CB -0.479 18.558 19.000 0.061 0.000 0.818 139 A HN 0.395 nan 8.150 nan 0.000 0.445 140 D N -0.295 120.125 120.400 0.033 0.000 2.117 140 D HA -0.124 4.521 4.640 0.008 0.000 0.197 140 D C 1.957 178.276 176.300 0.033 0.000 0.987 140 D CA 1.418 55.428 54.000 0.017 0.000 0.829 140 D CB -0.373 40.428 40.800 0.002 0.000 0.961 140 D HN 0.640 nan 8.370 nan 0.000 0.460 141 E N -0.013 120.214 120.200 0.045 0.000 2.106 141 E HA -0.099 4.256 4.350 0.008 0.000 0.192 141 E C 2.322 178.967 176.600 0.075 0.000 0.984 141 E CA 0.371 56.803 56.400 0.053 0.000 0.806 141 E CB -0.013 29.720 29.700 0.055 0.000 0.750 141 E HN 0.325 nan 8.360 nan 0.000 0.458 142 I N 1.062 121.691 120.570 0.098 0.000 2.226 142 I HA -0.261 3.914 4.170 0.008 0.000 0.245 142 I C 2.536 178.738 176.117 0.142 0.000 1.100 142 I CA 0.890 62.267 61.300 0.128 0.000 1.374 142 I CB -0.250 37.848 38.000 0.164 0.000 1.057 142 I HN 0.070 nan 8.210 nan 0.000 0.413 143 A N 0.836 123.729 122.820 0.122 0.000 1.902 143 A HA -0.182 4.142 4.320 0.008 0.000 0.217 143 A C 2.396 180.039 177.584 0.098 0.000 1.181 143 A CA 1.337 53.446 52.037 0.120 0.000 0.623 143 A CB -0.502 18.501 19.000 0.005 0.000 0.818 143 A HN 0.305 nan 8.150 nan 0.000 0.443 144 R N -1.166 119.370 120.500 0.060 0.000 2.092 144 R HA -0.092 4.253 4.340 0.008 0.000 0.231 144 R C 2.326 178.671 176.300 0.074 0.000 1.119 144 R CA 1.480 57.610 56.100 0.049 0.000 0.970 144 R CB -0.475 29.844 30.300 0.031 0.000 0.864 144 R HN 0.711 nan 8.270 nan 0.000 0.440 145 M N 0.449 120.100 119.600 0.085 0.000 2.117 145 M HA -0.113 4.372 4.480 0.008 0.000 0.262 145 M C 2.057 178.418 176.300 0.102 0.000 1.065 145 M CA 2.164 57.513 55.300 0.081 0.000 1.114 145 M CB -0.414 32.233 32.600 0.079 0.000 1.361 145 M HN 0.216 nan 8.290 nan 0.000 0.408 146 G N -0.109 108.787 108.800 0.160 0.000 2.446 146 G HA2 -0.199 3.766 3.960 0.008 0.000 0.217 146 G HA3 -0.199 3.766 3.960 0.008 0.000 0.217 146 G C 1.338 176.364 174.900 0.209 0.000 1.168 146 G CA 1.150 46.370 45.100 0.201 0.000 0.771 146 G HN 0.409 nan 8.290 nan 0.000 0.551 147 V N 1.431 121.474 119.914 0.216 0.000 2.332 147 V HA -0.171 3.954 4.120 0.008 0.000 0.248 147 V C 2.553 178.701 176.094 0.091 0.000 1.055 147 V CA 2.227 64.617 62.300 0.150 0.000 1.038 147 V CB -0.415 31.454 31.823 0.076 0.000 0.651 147 V HN 0.295 nan 8.190 nan 0.000 0.450 148 D N -0.050 120.394 120.400 0.072 0.000 2.178 148 D HA -0.089 4.556 4.640 0.008 0.000 0.201 148 D C 1.915 178.241 176.300 0.043 0.000 0.980 148 D CA 1.093 55.122 54.000 0.049 0.000 0.842 148 D CB -0.105 40.720 40.800 0.042 0.000 0.948 148 D HN 0.373 nan 8.370 nan 0.000 0.472 149 L N -0.756 120.496 121.223 0.048 0.000 2.558 149 L HA 0.166 4.511 4.340 0.008 0.000 0.225 149 L C 1.464 178.348 176.870 0.023 0.000 1.128 149 L CA 0.436 55.294 54.840 0.031 0.000 0.868 149 L CB 0.035 42.109 42.059 0.025 0.000 1.006 149 L HN 0.108 nan 8.230 nan 0.000 0.454 150 G N 0.022 108.844 108.800 0.037 0.000 2.131 150 G HA2 -0.234 3.731 3.960 0.008 0.000 0.223 150 G HA3 -0.234 3.731 3.960 0.008 0.000 0.223 150 G C 0.223 175.128 174.900 0.009 0.000 0.990 150 G CA -0.064 45.052 45.100 0.027 0.000 0.671 150 G HN 0.066 nan 8.290 nan 0.000 0.521 151 V N 0.814 120.728 119.914 0.000 0.000 2.655 151 V HA 0.309 4.434 4.120 0.008 0.000 0.300 151 V C 1.243 177.299 176.094 -0.062 0.000 1.044 151 V CA 0.636 62.861 62.300 -0.125 0.000 1.095 151 V CB 1.476 33.124 31.823 -0.291 0.000 0.952 151 V HN 0.244 nan 8.190 nan 0.000 0.485 152 K N 2.386 122.701 120.400 -0.142 0.000 2.402 152 K HA 0.297 4.622 4.320 0.008 0.000 0.204 152 K C -0.074 176.504 176.600 -0.037 0.000 1.056 152 K CA 0.044 56.337 56.287 0.009 0.000 1.069 152 K CB 0.406 32.894 32.500 -0.020 0.000 0.888 152 K HN 0.574 nan 8.250 nan 0.000 0.546 153 N N 0.552 119.012 118.700 -0.400 0.000 2.296 153 N HA 0.312 5.057 4.740 0.008 0.000 0.294 153 N C -1.146 174.020 175.510 -0.574 0.000 1.033 153 N CA -0.347 52.391 53.050 -0.521 0.000 0.839 153 N CB 1.564 39.260 38.487 -1.318 0.000 1.395 153 N HN -0.142 nan 8.380 nan 0.000 0.479 154 Y N -0.453 119.835 120.300 -0.020 0.000 2.609 154 Y HA 0.572 5.127 4.550 0.008 0.000 0.342 154 Y C -0.158 175.853 175.900 0.184 0.000 1.058 154 Y CA -0.891 57.266 58.100 0.095 0.000 1.055 154 Y CB 1.765 40.249 38.460 0.040 0.000 1.292 154 Y HN 0.077 nan 8.280 nan 0.000 0.476 155 V N 1.072 121.164 119.914 0.297 0.000 2.638 155 V HA 0.928 5.053 4.120 0.008 0.000 0.306 155 V C -0.174 176.005 176.094 0.141 0.000 1.052 155 V CA -0.617 61.791 62.300 0.180 0.000 0.885 155 V CB 1.526 33.419 31.823 0.118 0.000 0.999 155 V HN 0.943 nan 8.190 nan 0.000 0.424 156 G N 3.707 112.562 108.800 0.093 0.000 2.672 156 G HA2 0.776 4.741 3.960 0.008 0.000 0.292 156 G HA3 0.776 4.741 3.960 0.008 0.000 0.292 156 G C -3.295 171.634 174.900 0.048 0.000 1.375 156 G CA -1.529 43.612 45.100 0.067 0.000 0.890 156 G HN 0.492 nan 8.290 nan 0.000 0.476 157 P HA 0.149 nan 4.420 nan 0.000 0.282 157 P C 0.736 178.051 177.300 0.026 0.000 1.274 157 P CA 0.027 63.146 63.100 0.032 0.000 0.770 157 P CB 2.000 33.714 31.700 0.024 0.000 0.867 158 S N 3.341 119.061 115.700 0.033 0.000 2.402 158 S HA -0.115 4.360 4.470 0.008 0.000 0.229 158 S C 1.692 176.310 174.600 0.030 0.000 1.021 158 S CA 2.084 60.306 58.200 0.037 0.000 0.974 158 S CB -1.070 62.148 63.200 0.030 0.000 0.800 158 S HN 0.620 nan 8.310 nan 0.000 0.484 159 T N -0.443 114.123 114.554 0.021 0.000 3.051 159 T HA 0.092 4.447 4.350 0.008 0.000 0.269 159 T C 0.781 175.480 174.700 -0.000 0.000 1.127 159 T CA 0.411 62.517 62.100 0.011 0.000 1.107 159 T CB -0.313 68.561 68.868 0.009 0.000 0.898 159 T HN 0.371 nan 8.240 nan 0.000 0.517 160 R N 0.982 121.479 120.500 -0.006 0.000 2.629 160 R HA 0.274 4.619 4.340 0.008 0.000 0.275 160 R C -2.615 173.659 176.300 -0.044 0.000 1.719 160 R CA -1.689 54.395 56.100 -0.027 0.000 1.472 160 R CB 1.480 31.755 30.300 -0.042 0.000 1.237 160 R HN 0.139 nan 8.270 nan 0.000 0.589 161 P HA -0.232 nan 4.420 nan 0.000 0.220 161 P C 1.293 178.443 177.300 -0.250 0.000 1.148 161 P CA 1.042 64.121 63.100 -0.034 0.000 0.803 161 P CB 0.349 32.133 31.700 0.140 0.000 0.782 162 E N 0.090 120.191 120.200 -0.165 0.000 2.150 162 E HA -0.178 4.176 4.350 0.008 0.000 0.193 162 E C 1.691 178.151 176.600 -0.234 0.000 0.985 162 E CA 1.184 57.461 56.400 -0.207 0.000 0.814 162 E CB -0.626 29.010 29.700 -0.106 0.000 0.752 162 E HN 0.159 nan 8.360 nan 0.000 0.466 163 R N 0.268 120.665 120.500 -0.172 0.000 2.093 163 R HA 0.052 4.397 4.340 0.008 0.000 0.224 163 R C 2.490 178.679 176.300 -0.184 0.000 1.101 163 R CA 0.537 56.551 56.100 -0.142 0.000 0.979 163 R CB -0.980 29.269 30.300 -0.084 0.000 0.877 163 R HN 0.226 nan 8.270 nan 0.000 0.441 164 L N 1.002 122.092 121.223 -0.221 0.000 2.083 164 L HA -0.108 4.236 4.340 0.008 0.000 0.209 164 L C 2.437 179.059 176.870 -0.414 0.000 1.083 164 L CA 1.665 56.373 54.840 -0.221 0.000 0.752 164 L CB -0.701 41.287 42.059 -0.118 0.000 0.899 164 L HN 0.096 nan 8.230 nan 0.000 0.433 165 S N -0.896 114.310 115.700 -0.823 0.000 2.356 165 S HA -0.246 4.229 4.470 0.008 0.000 0.223 165 S C 2.272 176.659 174.600 -0.355 0.000 1.032 165 S CA 1.358 59.000 58.200 -0.931 0.000 1.005 165 S CB -0.293 62.266 63.200 -1.070 0.000 0.867 165 S HN 0.464 nan 8.310 nan 0.000 0.449 166 R N 1.052 121.390 120.500 -0.270 0.000 2.096 166 R HA 0.098 4.443 4.340 0.008 0.000 0.235 166 R C 2.117 178.340 176.300 -0.129 0.000 1.127 166 R CA 1.589 57.596 56.100 -0.155 0.000 0.968 166 R CB -0.943 29.284 30.300 -0.122 0.000 0.861 166 R HN 0.522 nan 8.270 nan 0.000 0.440 167 L N -0.104 121.036 121.223 -0.138 0.000 2.093 167 L HA -0.052 4.293 4.340 0.008 0.000 0.208 167 L C 2.557 179.339 176.870 -0.147 0.000 1.085 167 L CA 1.426 56.191 54.840 -0.124 0.000 0.755 167 L CB -0.468 41.536 42.059 -0.092 0.000 0.904 167 L HN 0.145 nan 8.230 nan 0.000 0.435 168 R N 0.858 121.290 120.500 -0.115 0.000 2.096 168 R HA -0.212 4.133 4.340 0.008 0.000 0.235 168 R C 2.054 178.315 176.300 -0.065 0.000 1.127 168 R CA 1.757 57.818 56.100 -0.065 0.000 0.968 168 R CB -0.443 29.884 30.300 0.044 0.000 0.861 168 R HN 0.429 nan 8.270 nan 0.000 0.440 169 E N -0.269 119.891 120.200 -0.068 0.000 2.077 169 E HA -0.171 4.184 4.350 0.008 0.000 0.193 169 E C 1.846 178.407 176.600 -0.064 0.000 0.989 169 E CA 1.652 58.022 56.400 -0.050 0.000 0.800 169 E CB -0.117 29.552 29.700 -0.052 0.000 0.746 169 E HN 0.475 nan 8.360 nan 0.000 0.452 170 I N 1.369 121.883 120.570 -0.093 0.000 2.233 170 I HA -0.206 3.969 4.170 0.008 0.000 0.243 170 I C 2.518 178.554 176.117 -0.135 0.000 1.093 170 I CA 0.880 62.121 61.300 -0.098 0.000 1.380 170 I CB -0.236 37.705 38.000 -0.099 0.000 1.067 170 I HN 0.290 nan 8.210 nan 0.000 0.413 171 I N -1.045 119.388 120.570 -0.228 0.000 3.251 171 I HA 0.319 4.494 4.170 0.008 0.000 0.277 171 I C 1.032 177.066 176.117 -0.138 0.000 1.268 171 I CA 0.368 61.489 61.300 -0.299 0.000 1.449 171 I CB -0.850 36.721 38.000 -0.716 0.000 1.083 171 I HN 0.240 nan 8.210 nan 0.000 0.464 172 G N 1.732 110.482 108.800 -0.083 0.000 2.781 172 G HA2 -0.207 3.758 3.960 0.008 0.000 0.683 172 G HA3 -0.207 3.758 3.960 0.008 0.000 0.683 172 G C 0.046 174.943 174.900 -0.005 0.000 1.390 172 G CA -0.023 45.060 45.100 -0.029 0.000 0.850 172 G HN 0.309 nan 8.290 nan 0.000 0.557 173 Q N 0.172 119.982 119.800 0.017 0.000 2.311 173 Q HA -0.028 4.317 4.340 0.008 0.000 0.203 173 Q C 2.155 178.187 176.000 0.053 0.000 0.954 173 Q CA 1.878 57.703 55.803 0.035 0.000 0.885 173 Q CB -0.056 28.701 28.738 0.033 0.000 0.963 173 Q HN 0.869 nan 8.270 nan 0.000 0.471 174 D N -0.169 120.261 120.400 0.049 0.000 2.234 174 D HA -0.025 4.620 4.640 0.008 0.000 0.205 174 D C 0.411 176.769 176.300 0.098 0.000 0.962 174 D CA 0.133 54.171 54.000 0.063 0.000 0.855 174 D CB -0.073 40.754 40.800 0.045 0.000 0.951 174 D HN -0.180 nan 8.370 nan 0.000 0.500 175 S N -0.056 115.707 115.700 0.105 0.000 2.585 175 S HA 0.245 4.719 4.470 0.008 0.000 0.273 175 S C -0.429 174.312 174.600 0.236 0.000 1.339 175 S CA -0.607 57.700 58.200 0.178 0.000 1.028 175 S CB 0.526 63.827 63.200 0.169 0.000 0.906 175 S HN 0.220 nan 8.310 nan 0.000 0.528 176 F N 2.846 122.851 119.950 0.091 0.000 2.408 176 F HA 0.631 5.162 4.527 0.008 0.000 0.344 176 F C -0.739 175.162 175.800 0.168 0.000 1.112 176 F CA -1.185 56.868 58.000 0.088 0.000 1.096 176 F CB 0.775 39.790 39.000 0.024 0.000 1.129 176 F HN 0.327 nan 8.300 nan 0.000 0.486 177 L N 8.783 129.812 121.223 -0.322 0.000 2.381 177 L HA 0.622 4.967 4.340 0.008 0.000 0.274 177 L C -1.130 175.550 176.870 -0.316 0.000 0.988 177 L CA -0.702 54.047 54.840 -0.151 0.000 0.824 177 L CB 1.381 43.421 42.059 -0.032 0.000 1.263 177 L HN 0.594 nan 8.230 nan 0.000 0.410 178 I N 0.900 121.392 120.570 -0.130 0.000 2.797 178 I HA 0.850 5.024 4.170 0.008 0.000 0.307 178 I C -0.698 175.404 176.117 -0.025 0.000 1.033 178 I CA -0.574 60.652 61.300 -0.124 0.000 1.071 178 I CB 2.231 40.175 38.000 -0.093 0.000 1.255 178 I HN 0.627 nan 8.210 nan 0.000 0.445 179 S N 5.091 120.777 115.700 -0.024 0.000 2.736 179 S HA 0.634 5.108 4.470 0.008 0.000 0.285 179 S C -2.882 171.722 174.600 0.007 0.000 1.163 179 S CA -1.006 57.198 58.200 0.007 0.000 1.025 179 S CB 1.810 65.023 63.200 0.021 0.000 1.030 179 S HN 0.664 nan 8.310 nan 0.000 0.486 180 P HA 0.617 nan 4.420 nan 0.000 0.283 180 P C 0.486 177.802 177.300 0.026 0.000 1.271 180 P CA 0.016 63.126 63.100 0.015 0.000 0.841 180 P CB 1.353 33.063 31.700 0.017 0.000 1.122 181 G N -0.953 107.860 108.800 0.023 0.000 2.168 181 G HA2 -0.135 3.829 3.960 0.008 0.000 0.197 181 G HA3 -0.135 3.829 3.960 0.008 0.000 0.197 181 G C -0.310 174.597 174.900 0.011 0.000 0.997 181 G CA -0.280 44.834 45.100 0.024 0.000 0.658 181 G HN 0.475 nan 8.290 nan 0.000 0.513 182 V N 0.910 120.826 119.914 0.003 0.000 2.530 182 V HA 0.651 4.776 4.120 0.008 0.000 0.282 182 V C 1.570 177.652 176.094 -0.021 0.000 1.048 182 V CA 1.351 63.648 62.300 -0.005 0.000 0.997 182 V CB 0.557 32.376 31.823 -0.006 0.000 0.987 182 V HN 1.956 nan 8.190 nan 0.000 0.477 183 G N 4.881 113.667 108.800 -0.023 0.000 3.226 183 G HA2 -0.203 3.761 3.960 0.008 0.000 0.270 183 G HA3 -0.203 3.761 3.960 0.008 0.000 0.270 183 G C 1.157 176.034 174.900 -0.037 0.000 1.592 183 G CA 0.336 45.414 45.100 -0.037 0.000 1.055 183 G HN 1.343 nan 8.290 nan 0.000 0.582 184 A N -0.094 122.694 122.820 -0.053 0.000 1.917 184 A HA -0.066 4.259 4.320 0.008 0.000 0.219 184 A C 2.224 179.795 177.584 -0.021 0.000 1.182 184 A CA 2.642 54.651 52.037 -0.047 0.000 0.633 184 A CB -0.596 18.362 19.000 -0.070 0.000 0.819 184 A HN 0.786 nan 8.150 nan 0.000 0.448 185 Q N -2.140 117.654 119.800 -0.009 0.000 2.451 185 Q HA 0.260 4.604 4.340 0.008 0.000 0.206 185 Q C 1.233 177.237 176.000 0.006 0.000 0.947 185 Q CA 0.461 56.269 55.803 0.008 0.000 0.937 185 Q CB 0.161 28.914 28.738 0.025 0.000 1.025 185 Q HN 0.916 nan 8.270 nan 0.000 0.511 186 G N 0.003 108.802 108.800 -0.002 0.000 2.231 186 G HA2 -0.198 3.767 3.960 0.008 0.000 0.206 186 G HA3 -0.198 3.767 3.960 0.008 0.000 0.206 186 G C 0.389 175.290 174.900 0.001 0.000 0.996 186 G CA -0.486 44.613 45.100 -0.002 0.000 0.645 186 G HN 0.512 nan 8.290 nan 0.000 0.498 187 G N -0.040 108.763 108.800 0.004 0.000 2.527 187 G HA2 0.462 4.426 3.960 0.008 0.000 0.248 187 G HA3 0.462 4.426 3.960 0.008 0.000 0.248 187 G C -0.587 174.316 174.900 0.005 0.000 1.231 187 G CA 0.641 45.747 45.100 0.010 0.000 0.838 187 G HN 0.411 nan 8.290 nan 0.000 0.570 188 D N 1.010 121.417 120.400 0.011 0.000 2.217 188 D HA 0.429 5.073 4.640 0.008 0.000 0.243 188 D C -1.445 174.857 176.300 0.004 0.000 1.054 188 D CA -1.851 52.151 54.000 0.004 0.000 0.838 188 D CB 2.325 43.129 40.800 0.007 0.000 1.162 188 D HN 0.007 nan 8.370 nan 0.000 0.472 189 P HA -0.061 nan 4.420 nan 0.000 0.213 189 P C 1.327 178.620 177.300 -0.011 0.000 1.170 189 P CA 1.383 64.478 63.100 -0.008 0.000 0.902 189 P CB 0.089 31.780 31.700 -0.016 0.000 0.789 190 G N 0.076 108.865 108.800 -0.017 0.000 2.459 190 G HA2 -0.260 3.704 3.960 0.008 0.000 0.217 190 G HA3 -0.260 3.704 3.960 0.008 0.000 0.217 190 G C 1.532 176.408 174.900 -0.041 0.000 1.183 190 G CA 0.758 45.841 45.100 -0.029 0.000 0.776 190 G HN 0.206 nan 8.290 nan 0.000 0.552 191 E N 0.308 120.498 120.200 -0.017 0.000 2.110 191 E HA -0.089 4.266 4.350 0.008 0.000 0.193 191 E C 2.790 179.405 176.600 0.026 0.000 0.988 191 E CA 1.382 57.780 56.400 -0.003 0.000 0.804 191 E CB -0.684 29.043 29.700 0.045 0.000 0.745 191 E HN 0.357 nan 8.360 nan 0.000 0.458 192 T N 1.744 116.326 114.554 0.047 0.000 2.821 192 T HA -0.057 4.297 4.350 0.008 0.000 0.267 192 T C 1.954 176.681 174.700 0.045 0.000 1.046 192 T CA 0.622 62.776 62.100 0.090 0.000 1.139 192 T CB -0.130 68.772 68.868 0.056 0.000 0.871 192 T HN 0.105 nan 8.240 nan 0.000 0.454 193 L N 0.577 121.786 121.223 -0.024 0.000 2.622 193 L HA 0.079 4.424 4.340 0.008 0.000 0.233 193 L C 2.513 179.292 176.870 -0.152 0.000 1.156 193 L CA 0.545 55.352 54.840 -0.056 0.000 0.866 193 L CB -0.367 41.668 42.059 -0.040 0.000 0.980 193 L HN 0.165 nan 8.230 nan 0.000 0.448 194 R N -0.732 119.585 120.500 -0.305 0.000 2.189 194 R HA -0.054 4.290 4.340 0.008 0.000 0.218 194 R C 1.401 177.229 176.300 -0.787 0.000 1.074 194 R CA 1.288 57.011 56.100 -0.628 0.000 0.991 194 R CB 0.036 29.733 30.300 -1.006 0.000 0.883 194 R HN 0.322 nan 8.270 nan 0.000 0.457 195 F N -0.963 118.977 119.950 -0.016 0.000 2.640 195 F HA 0.364 4.896 4.527 0.008 0.000 0.285 195 F C 0.955 176.735 175.800 -0.033 0.000 1.031 195 F CA -0.602 57.385 58.000 -0.023 0.000 1.240 195 F CB 0.145 39.130 39.000 -0.024 0.000 1.011 195 F HN -0.148 nan 8.300 nan 0.000 0.656 196 A N 0.530 123.422 122.820 0.120 0.000 2.293 196 A HA 0.275 4.600 4.320 0.008 0.000 0.302 196 A C 0.628 178.193 177.584 -0.032 0.000 1.119 196 A CA -0.359 51.690 52.037 0.021 0.000 0.823 196 A CB 0.261 19.266 19.000 0.008 0.000 1.097 196 A HN 0.225 nan 8.150 nan 0.000 0.491 197 D N 0.176 120.507 120.400 -0.115 0.000 2.249 197 D HA 0.235 4.880 4.640 0.008 0.000 0.205 197 D C 0.632 176.910 176.300 -0.037 0.000 0.962 197 D CA 1.738 55.698 54.000 -0.067 0.000 0.860 197 D CB 0.286 41.033 40.800 -0.089 0.000 0.955 197 D HN 0.666 nan 8.370 nan 0.000 0.505 198 A N 0.569 123.317 122.820 -0.120 0.000 2.572 198 A HA 0.595 4.920 4.320 0.008 0.000 0.295 198 A C -0.861 176.702 177.584 -0.035 0.000 1.072 198 A CA -0.809 51.214 52.037 -0.023 0.000 0.691 198 A CB 1.274 20.308 19.000 0.058 0.000 1.291 198 A HN 0.102 nan 8.150 nan 0.000 0.404 199 I N -0.718 119.851 120.570 -0.002 0.000 2.525 199 I HA 0.721 4.895 4.170 0.008 0.000 0.301 199 I C -0.786 175.331 176.117 -0.000 0.000 0.992 199 I CA -0.814 60.484 61.300 -0.003 0.000 1.162 199 I CB 1.509 39.510 38.000 0.002 0.000 1.332 199 I HN 0.469 nan 8.210 nan 0.000 0.458 200 I N 5.424 125.990 120.570 -0.006 0.000 2.359 200 I HA 0.439 4.614 4.170 0.008 0.000 0.294 200 I C -0.600 175.518 176.117 0.002 0.000 0.987 200 I CA -0.752 60.545 61.300 -0.005 0.000 1.225 200 I CB 1.822 39.811 38.000 -0.017 0.000 1.366 200 I HN 0.352 nan 8.210 nan 0.000 0.466 201 V N 5.596 125.515 119.914 0.009 0.000 2.577 201 V HA 0.565 4.689 4.120 0.008 0.000 0.303 201 V C 0.451 176.556 176.094 0.017 0.000 1.042 201 V CA -0.303 61.995 62.300 -0.003 0.000 0.872 201 V CB 1.405 33.218 31.823 -0.016 0.000 0.998 201 V HN 0.965 nan 8.190 nan 0.000 0.423 202 G N 3.083 111.874 108.800 -0.014 0.000 2.508 202 G HA2 0.128 4.093 3.960 0.008 0.000 0.217 202 G HA3 0.128 4.093 3.960 0.008 0.000 0.217 202 G C 1.066 175.683 174.900 -0.471 0.000 2.004 202 G CA -0.139 44.969 45.100 0.014 0.000 0.750 202 G HN 0.538 nan 8.290 nan 0.000 0.730 203 R N 0.637 120.698 120.500 -0.731 0.000 2.117 203 R HA -0.078 4.267 4.340 0.008 0.000 0.243 203 R C 2.824 178.825 176.300 -0.498 0.000 1.143 203 R CA 1.648 57.181 56.100 -0.946 0.000 0.968 203 R CB -0.412 29.594 30.300 -0.490 0.000 0.863 203 R HN 0.298 nan 8.270 nan 0.000 0.444 204 S N 0.311 115.845 115.700 -0.277 0.000 2.419 204 S HA -0.101 4.374 4.470 0.008 0.000 0.235 204 S C 1.782 176.298 174.600 -0.140 0.000 1.019 204 S CA 1.055 59.156 58.200 -0.164 0.000 0.982 204 S CB -0.067 63.069 63.200 -0.108 0.000 0.789 204 S HN 0.255 nan 8.310 nan 0.000 0.490 205 I N -0.277 120.203 120.570 -0.150 0.000 2.685 205 I HA -0.016 4.159 4.170 0.008 0.000 0.251 205 I C 2.077 178.185 176.117 -0.015 0.000 1.102 205 I CA 0.531 61.792 61.300 -0.064 0.000 1.442 205 I CB -0.300 37.695 38.000 -0.009 0.000 1.194 205 I HN 0.368 nan 8.210 nan 0.000 0.448 206 Y N 0.778 121.077 120.300 -0.000 0.000 2.571 206 Y HA 0.150 4.704 4.550 0.006 0.000 0.294 206 Y C 1.636 177.542 175.900 0.009 0.000 1.141 206 Y CA 0.723 58.828 58.100 0.008 0.000 1.308 206 Y CB -0.852 37.617 38.460 0.016 0.000 1.002 206 Y HN 0.047 nan 8.280 nan 0.000 0.551 207 L N 0.577 121.764 121.223 -0.061 0.000 2.640 207 L HA 0.458 4.803 4.340 0.008 0.000 0.230 207 L C 1.271 178.137 176.870 -0.006 0.000 1.123 207 L CA -0.177 54.667 54.840 0.007 0.000 0.900 207 L CB -0.290 41.721 42.059 -0.079 0.000 1.146 207 L HN 0.270 nan 8.230 nan 0.000 0.484 208 A N -0.018 122.790 122.820 -0.020 0.000 2.425 208 A HA 0.041 4.366 4.320 0.008 0.000 0.242 208 A C 0.761 178.350 177.584 0.008 0.000 1.077 208 A CA -0.250 51.777 52.037 -0.016 0.000 0.781 208 A CB 0.293 19.276 19.000 -0.028 0.000 1.020 208 A HN 0.132 nan 8.150 nan 0.000 0.494 209 D N 0.057 120.459 120.400 0.003 0.000 2.178 209 D HA -0.074 4.571 4.640 0.008 0.000 0.201 209 D C 0.149 176.458 176.300 0.014 0.000 0.980 209 D CA 1.503 55.510 54.000 0.011 0.000 0.842 209 D CB 0.124 40.927 40.800 0.006 0.000 0.948 209 D HN 0.503 nan 8.370 nan 0.000 0.472 210 N N -0.564 118.140 118.700 0.007 0.000 2.664 210 N HA 0.146 4.891 4.740 0.008 0.000 0.257 210 N C -2.285 173.227 175.510 0.005 0.000 1.108 210 N CA -1.712 51.345 53.050 0.011 0.000 0.822 210 N CB 1.851 40.342 38.487 0.006 0.000 1.199 210 N HN -0.274 nan 8.380 nan 0.000 0.529 211 P HA -0.088 nan 4.420 nan 0.000 0.216 211 P C 1.019 178.321 177.300 0.003 0.000 1.153 211 P CA 1.355 64.466 63.100 0.018 0.000 0.858 211 P CB 0.377 32.107 31.700 0.050 0.000 0.789 212 A N -0.147 122.694 122.820 0.035 0.000 1.902 212 A HA -0.112 4.213 4.320 0.008 0.000 0.217 212 A C 2.307 179.838 177.584 -0.088 0.000 1.181 212 A CA 2.065 54.141 52.037 0.065 0.000 0.623 212 A CB -1.564 17.543 19.000 0.179 0.000 0.818 212 A HN 0.199 nan 8.150 nan 0.000 0.443 213 A N -0.261 122.527 122.820 -0.053 0.000 1.930 213 A HA 0.222 4.547 4.320 0.008 0.000 0.217 213 A C 2.467 179.974 177.584 -0.128 0.000 1.175 213 A CA 1.872 53.858 52.037 -0.085 0.000 0.627 213 A CB -0.886 18.092 19.000 -0.038 0.000 0.815 213 A HN 0.985 nan 8.150 nan 0.000 0.443 214 A N -0.028 122.730 122.820 -0.103 0.000 1.898 214 A HA 0.182 4.506 4.320 0.008 0.000 0.216 214 A C 2.505 179.997 177.584 -0.153 0.000 1.181 214 A CA 2.008 53.983 52.037 -0.103 0.000 0.620 214 A CB -1.008 17.949 19.000 -0.072 0.000 0.819 214 A HN 1.005 nan 8.150 nan 0.000 0.442 215 A N -0.116 122.582 122.820 -0.203 0.000 1.902 215 A HA 0.165 4.489 4.320 0.008 0.000 0.217 215 A C 2.509 179.817 177.584 -0.460 0.000 1.181 215 A CA 2.101 53.972 52.037 -0.276 0.000 0.623 215 A CB -1.032 17.818 19.000 -0.250 0.000 0.818 215 A HN 1.059 nan 8.150 nan 0.000 0.443 216 A N -0.475 121.935 122.820 -0.684 0.000 1.902 216 A HA 0.112 4.437 4.320 0.008 0.000 0.217 216 A C 2.405 179.831 177.584 -0.263 0.000 1.181 216 A CA 1.947 53.610 52.037 -0.623 0.000 0.623 216 A CB -1.372 17.331 19.000 -0.496 0.000 0.818 216 A HN 0.730 nan 8.150 nan 0.000 0.443 217 G N -0.031 108.653 108.800 -0.192 0.000 2.418 217 G HA2 -0.180 3.785 3.960 0.008 0.000 0.217 217 G HA3 -0.180 3.785 3.960 0.008 0.000 0.217 217 G C 1.526 176.369 174.900 -0.094 0.000 1.158 217 G CA 1.114 46.147 45.100 -0.112 0.000 0.771 217 G HN 0.477 nan 8.290 nan 0.000 0.545 218 I N 0.548 121.053 120.570 -0.108 0.000 2.179 218 I HA -0.133 4.041 4.170 0.008 0.000 0.242 218 I C 2.635 178.716 176.117 -0.060 0.000 1.088 218 I CA 0.846 62.101 61.300 -0.075 0.000 1.357 218 I CB -0.167 37.790 38.000 -0.071 0.000 1.051 218 I HN 0.135 nan 8.210 nan 0.000 0.409 219 I N 0.313 120.836 120.570 -0.078 0.000 2.361 219 I HA -0.247 3.928 4.170 0.008 0.000 0.251 219 I C 2.429 178.535 176.117 -0.019 0.000 1.133 219 I CA 1.074 62.354 61.300 -0.033 0.000 1.413 219 I CB -0.381 37.611 38.000 -0.014 0.000 1.073 219 I HN 0.240 nan 8.210 nan 0.000 0.424 220 E N 0.629 120.808 120.200 -0.036 0.000 2.150 220 E HA -0.152 4.203 4.350 0.008 0.000 0.193 220 E C 2.364 178.953 176.600 -0.018 0.000 0.985 220 E CA 1.620 58.008 56.400 -0.020 0.000 0.814 220 E CB -0.248 29.436 29.700 -0.027 0.000 0.752 220 E HN 0.540 nan 8.360 nan 0.000 0.466 221 S N -0.186 115.499 115.700 -0.025 0.000 2.461 221 S HA 0.036 4.511 4.470 0.008 0.000 0.228 221 S C 2.112 176.702 174.600 -0.018 0.000 1.005 221 S CA 0.238 58.425 58.200 -0.022 0.000 0.942 221 S CB -0.200 62.985 63.200 -0.025 0.000 0.776 221 S HN 0.120 nan 8.310 nan 0.000 0.514 222 I N 1.608 122.170 120.570 -0.014 0.000 2.206 222 I HA -0.075 4.100 4.170 0.008 0.000 0.239 222 I C 2.520 178.635 176.117 -0.004 0.000 1.078 222 I CA 1.006 62.300 61.300 -0.009 0.000 1.367 222 I CB -0.252 37.748 38.000 -0.001 0.000 1.078 222 I HN 0.208 nan 8.210 nan 0.000 0.413 223 K N 0.679 121.082 120.400 0.004 0.000 2.173 223 K HA -0.226 4.099 4.320 0.008 0.000 0.207 223 K C 0.958 177.559 176.600 0.001 0.000 1.046 223 K CA 1.444 57.736 56.287 0.008 0.000 0.929 223 K CB -0.263 32.246 32.500 0.015 0.000 0.720 223 K HN 0.317 nan 8.250 nan 0.000 0.453 224 D N 0.504 120.902 120.400 -0.004 0.000 2.332 224 D HA 0.004 4.649 4.640 0.008 0.000 0.244 224 D C 0.100 176.393 176.300 -0.013 0.000 1.136 224 D CA 0.488 54.483 54.000 -0.008 0.000 0.884 224 D CB 0.035 40.829 40.800 -0.009 0.000 0.906 224 D HN -0.011 nan 8.370 nan 0.000 0.520 225 L N 0.000 121.215 121.223 -0.014 0.000 2.949 225 L HA 0.000 4.345 4.340 0.008 0.000 0.249 225 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 225 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502