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 1j1d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGSISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRSMKDDSX XKSEEELSDL DATA SEQUENCE FRMFDKNADG YIDLEELKIM LQATGETITE DDIEELMKDG DKNNDGRIDY DATA SEQUENCE DEFLEFMKGV E 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 D N -0.108 120.283 120.400 -0.015 0.000 2.425 2 D HA 0.582 5.221 4.640 -0.002 0.000 0.240 2 D C -1.067 175.203 176.300 -0.050 0.000 1.080 2 D CA -0.097 53.886 54.000 -0.028 0.000 0.836 2 D CB 2.584 43.371 40.800 -0.022 0.000 1.125 2 D HN 0.131 nan 8.370 nan 0.000 0.525 3 D N 1.974 122.337 120.400 -0.061 0.000 2.433 3 D HA 0.170 4.809 4.640 -0.002 0.000 0.236 3 D C 0.535 176.742 176.300 -0.154 0.000 1.026 3 D CA -0.912 53.027 54.000 -0.101 0.000 0.884 3 D CB 2.142 42.916 40.800 -0.042 0.000 1.384 3 D HN 0.268 nan 8.370 nan 0.000 0.477 4 I N 2.504 122.898 120.570 -0.292 0.000 2.614 4 I HA -0.116 4.053 4.170 -0.002 0.000 0.258 4 I C 0.582 176.525 176.117 -0.289 0.000 1.189 4 I CA 1.391 62.483 61.300 -0.347 0.000 1.462 4 I CB -0.219 37.488 38.000 -0.488 0.000 1.092 4 I HN 0.411 nan 8.210 nan 0.000 0.442 5 Y N 0.290 120.540 120.300 -0.083 0.000 2.397 5 Y HA 0.083 4.632 4.550 -0.001 0.000 0.292 5 Y C 2.232 178.075 175.900 -0.095 0.000 1.115 5 Y CA 0.293 58.337 58.100 -0.092 0.000 1.208 5 Y CB -0.709 37.691 38.460 -0.100 0.000 1.046 5 Y HN 0.001 nan 8.280 nan 0.000 0.552 6 K N 0.479 120.910 120.400 0.053 0.000 2.152 6 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 6 K C 2.162 178.752 176.600 -0.017 0.000 1.048 6 K CA 1.198 57.485 56.287 -0.000 0.000 0.933 6 K CB -0.844 31.646 32.500 -0.016 0.000 0.721 6 K HN 0.310 nan 8.250 nan 0.000 0.447 7 A N 1.162 123.968 122.820 -0.024 0.000 2.016 7 A HA 0.099 4.418 4.320 -0.002 0.000 0.217 7 A C 2.380 179.954 177.584 -0.016 0.000 1.162 7 A CA 1.429 53.449 52.037 -0.028 0.000 0.662 7 A CB -0.385 18.587 19.000 -0.047 0.000 0.812 7 A HN 0.263 nan 8.150 nan 0.000 0.450 8 A N -0.144 122.677 122.820 0.002 0.000 1.858 8 A HA -0.020 4.299 4.320 -0.002 0.000 0.216 8 A C 2.211 179.787 177.584 -0.014 0.000 1.190 8 A CA 1.881 53.925 52.037 0.013 0.000 0.617 8 A CB -1.038 18.001 19.000 0.066 0.000 0.827 8 A HN 0.377 nan 8.150 nan 0.000 0.443 9 V N 0.263 120.152 119.914 -0.042 0.000 2.233 9 V HA -0.322 3.797 4.120 -0.002 0.000 0.247 9 V C 2.350 178.420 176.094 -0.040 0.000 1.050 9 V CA 2.376 64.629 62.300 -0.079 0.000 1.010 9 V CB -1.219 30.531 31.823 -0.121 0.000 0.637 9 V HN 0.655 nan 8.190 nan 0.000 0.444 10 E N -0.143 120.038 120.200 -0.031 0.000 2.169 10 E HA -0.288 4.061 4.350 -0.002 0.000 0.202 10 E C 2.099 178.698 176.600 -0.001 0.000 1.016 10 E CA 1.424 57.815 56.400 -0.016 0.000 0.817 10 E CB -0.179 29.512 29.700 -0.016 0.000 0.736 10 E HN 0.543 nan 8.360 nan 0.000 0.462 11 Q N -0.094 119.707 119.800 0.002 0.000 2.403 11 Q HA 0.114 4.453 4.340 -0.002 0.000 0.203 11 Q C 0.259 176.275 176.000 0.027 0.000 0.932 11 Q CA 0.177 55.987 55.803 0.012 0.000 0.945 11 Q CB 0.094 28.836 28.738 0.008 0.000 1.045 11 Q HN 0.323 nan 8.270 nan 0.000 0.511 12 L N 2.350 123.594 121.223 0.035 0.000 2.462 12 L HA 0.019 4.358 4.340 -0.002 0.000 0.272 12 L C 1.042 177.954 176.870 0.070 0.000 1.166 12 L CA -0.086 54.796 54.840 0.070 0.000 0.880 12 L CB 0.242 42.355 42.059 0.090 0.000 1.142 12 L HN 0.077 nan 8.230 nan 0.000 0.473 13 T N -1.198 113.398 114.554 0.069 0.000 2.802 13 T HA -0.006 4.343 4.350 -0.002 0.000 0.305 13 T C 0.969 175.711 174.700 0.071 0.000 1.053 13 T CA -0.495 61.638 62.100 0.056 0.000 1.058 13 T CB 1.134 70.026 68.868 0.040 0.000 0.988 13 T HN 0.663 nan 8.240 nan 0.000 0.539 14 E N 0.148 120.383 120.200 0.058 0.000 2.204 14 E HA -0.171 4.178 4.350 -0.002 0.000 0.195 14 E C 1.958 178.597 176.600 0.064 0.000 0.990 14 E CA 1.663 58.102 56.400 0.066 0.000 0.821 14 E CB -0.295 29.434 29.700 0.048 0.000 0.750 14 E HN 0.873 nan 8.360 nan 0.000 0.477 15 E N -0.180 120.046 120.200 0.044 0.000 2.106 15 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 15 E C 1.901 178.512 176.600 0.017 0.000 0.984 15 E CA 0.972 57.386 56.400 0.024 0.000 0.806 15 E CB 0.008 29.714 29.700 0.009 0.000 0.750 15 E HN 0.437 nan 8.360 nan 0.000 0.458 16 Q N 0.333 120.157 119.800 0.040 0.000 2.033 16 Q HA -0.093 4.246 4.340 -0.002 0.000 0.196 16 Q C 2.216 178.321 176.000 0.175 0.000 0.970 16 Q CA 1.264 57.086 55.803 0.033 0.000 0.828 16 Q CB 0.019 28.826 28.738 0.116 0.000 0.895 16 Q HN 0.137 nan 8.270 nan 0.000 0.440 17 K N 0.791 121.343 120.400 0.252 0.000 2.103 17 K HA -0.200 4.119 4.320 -0.002 0.000 0.207 17 K C 1.802 178.613 176.600 0.351 0.000 1.048 17 K CA 1.514 58.022 56.287 0.369 0.000 0.930 17 K CB -0.192 32.468 32.500 0.266 0.000 0.716 17 K HN 0.103 nan 8.250 nan 0.000 0.444 18 N N 0.912 119.724 118.700 0.186 0.000 2.142 18 N HA -0.184 4.555 4.740 -0.002 0.000 0.186 18 N C 1.736 177.311 175.510 0.110 0.000 1.023 18 N CA 1.241 54.363 53.050 0.120 0.000 0.852 18 N CB 0.099 38.623 38.487 0.063 0.000 0.998 18 N HN 0.061 nan 8.380 nan 0.000 0.424 19 E N -0.508 119.728 120.200 0.060 0.000 2.158 19 E HA 0.027 4.376 4.350 -0.002 0.000 0.191 19 E C 1.387 178.053 176.600 0.110 0.000 0.982 19 E CA 0.929 57.331 56.400 0.004 0.000 0.823 19 E CB -0.323 29.294 29.700 -0.139 0.000 0.766 19 E HN 0.463 nan 8.360 nan 0.000 0.468 20 F N 0.146 120.262 119.950 0.277 0.000 2.293 20 F HA -0.136 4.390 4.527 -0.002 0.000 0.300 20 F C 2.166 178.331 175.800 0.609 0.000 1.086 20 F CA 0.748 59.030 58.000 0.471 0.000 1.375 20 F CB 0.091 39.356 39.000 0.441 0.000 1.045 20 F HN -0.016 nan 8.300 nan 0.000 0.516 21 K N 1.089 121.813 120.400 0.539 0.000 2.025 21 K HA -0.065 4.254 4.320 -0.002 0.000 0.207 21 K C 2.049 178.745 176.600 0.159 0.000 1.049 21 K CA 1.440 57.791 56.287 0.108 0.000 0.933 21 K CB -0.679 31.681 32.500 -0.234 0.000 0.714 21 K HN 0.080 nan 8.250 nan 0.000 0.438 22 A N 0.518 123.421 122.820 0.139 0.000 1.933 22 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 22 A C 2.342 180.005 177.584 0.131 0.000 1.175 22 A CA 2.020 54.113 52.037 0.094 0.000 0.628 22 A CB -0.989 18.048 19.000 0.061 0.000 0.814 22 A HN 0.419 nan 8.150 nan 0.000 0.444 23 A N -1.203 121.758 122.820 0.234 0.000 1.898 23 A HA -0.015 4.304 4.320 -0.002 0.000 0.216 23 A C 2.049 179.763 177.584 0.217 0.000 1.181 23 A CA 1.556 53.750 52.037 0.263 0.000 0.620 23 A CB -0.673 18.604 19.000 0.461 0.000 0.819 23 A HN 0.692 nan 8.150 nan 0.000 0.442 24 F N 1.102 121.094 119.950 0.071 0.000 2.113 24 F HA -0.134 4.392 4.527 -0.001 0.000 0.297 24 F C 1.649 177.401 175.800 -0.079 0.000 1.103 24 F CA 1.971 59.840 58.000 -0.217 0.000 1.248 24 F CB -0.177 38.735 39.000 -0.147 0.000 0.999 24 F HN 0.206 nan 8.300 nan 0.000 0.475 25 D N 0.510 120.916 120.400 0.010 0.000 2.218 25 D HA -0.148 4.491 4.640 -0.002 0.000 0.204 25 D C 2.322 178.557 176.300 -0.109 0.000 0.976 25 D CA 1.396 55.354 54.000 -0.069 0.000 0.853 25 D CB -0.181 40.625 40.800 0.010 0.000 0.939 25 D HN 0.386 nan 8.370 nan 0.000 0.481 26 I N -0.690 119.843 120.570 -0.061 0.000 2.585 26 I HA -0.114 4.054 4.170 -0.002 0.000 0.254 26 I C 2.097 178.175 176.117 -0.066 0.000 1.129 26 I CA 0.110 61.376 61.300 -0.057 0.000 1.455 26 I CB -0.054 37.924 38.000 -0.036 0.000 1.111 26 I HN -0.076 nan 8.210 nan 0.000 0.433 27 F N 1.540 121.326 119.950 -0.274 0.000 2.091 27 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 27 F C 2.119 177.701 175.800 -0.364 0.000 1.103 27 F CA 1.532 59.338 58.000 -0.324 0.000 1.228 27 F CB 0.199 38.913 39.000 -0.476 0.000 0.984 27 F HN -0.041 nan 8.300 nan 0.000 0.477 28 V N -0.437 119.315 119.914 -0.271 0.000 3.415 28 V HA 0.217 4.336 4.120 -0.002 0.000 0.325 28 V C 0.347 176.351 176.094 -0.149 0.000 1.313 28 V CA -0.210 61.924 62.300 -0.276 0.000 1.228 28 V CB -1.172 30.366 31.823 -0.475 0.000 1.131 28 V HN 0.082 nan 8.190 nan 0.000 0.433 29 L N 1.967 123.131 121.223 -0.099 0.000 2.453 29 L HA 0.537 4.876 4.340 -0.002 0.000 0.272 29 L C 1.548 178.389 176.870 -0.047 0.000 1.182 29 L CA 1.225 56.025 54.840 -0.067 0.000 0.858 29 L CB 0.727 42.754 42.059 -0.055 0.000 1.120 29 L HN 0.582 nan 8.230 nan 0.000 0.474 30 G N 2.390 111.166 108.800 -0.039 0.000 2.241 30 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.244 30 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.244 30 G C 0.317 175.201 174.900 -0.027 0.000 0.998 30 G CA -0.029 45.054 45.100 -0.028 0.000 0.621 30 G HN 0.931 nan 8.290 nan 0.000 0.519 31 A N 0.316 123.113 122.820 -0.038 0.000 2.363 31 A HA 0.692 5.011 4.320 -0.002 0.000 0.270 31 A C 1.195 178.763 177.584 -0.027 0.000 1.121 31 A CA 0.544 52.559 52.037 -0.035 0.000 0.800 31 A CB 0.476 19.441 19.000 -0.057 0.000 1.052 31 A HN 0.215 nan 8.150 nan 0.000 0.493 32 E N 1.195 121.385 120.200 -0.017 0.000 2.122 32 E HA -0.125 4.224 4.350 -0.002 0.000 0.190 32 E C 0.613 177.210 176.600 -0.005 0.000 0.977 32 E CA 1.095 57.489 56.400 -0.010 0.000 0.820 32 E CB 0.027 29.723 29.700 -0.006 0.000 0.770 32 E HN 0.853 nan 8.360 nan 0.000 0.462 33 D N -0.205 120.192 120.400 -0.005 0.000 2.312 33 D HA -0.053 4.586 4.640 -0.002 0.000 0.211 33 D C 1.051 177.359 176.300 0.013 0.000 0.964 33 D CA 1.084 55.087 54.000 0.005 0.000 0.877 33 D CB -0.009 40.794 40.800 0.005 0.000 0.924 33 D HN 0.297 nan 8.370 nan 0.000 0.515 34 G N -0.224 108.574 108.800 -0.004 0.000 2.153 34 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.252 34 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.252 34 G C 0.263 175.176 174.900 0.020 0.000 0.994 34 G CA 0.839 45.939 45.100 0.001 0.000 0.698 34 G HN 0.680 nan 8.290 nan 0.000 0.521 35 S N -1.383 114.313 115.700 -0.008 0.000 2.697 35 S HA 0.783 5.252 4.470 -0.002 0.000 0.289 35 S C -0.207 174.335 174.600 -0.098 0.000 1.149 35 S CA -1.118 57.092 58.200 0.017 0.000 0.850 35 S CB 1.861 65.109 63.200 0.081 0.000 1.151 35 S HN 0.620 nan 8.310 nan 0.000 0.491 36 I N 2.543 123.039 120.570 -0.124 0.000 2.347 36 I HA 0.298 4.467 4.170 -0.002 0.000 0.294 36 I C 0.722 176.785 176.117 -0.090 0.000 1.090 36 I CA -0.047 61.130 61.300 -0.205 0.000 1.314 36 I CB 0.667 38.425 38.000 -0.402 0.000 1.423 36 I HN 0.705 nan 8.210 nan 0.000 0.503 37 S N 3.451 119.118 115.700 -0.055 0.000 2.713 37 S HA 0.252 4.721 4.470 -0.002 0.000 0.277 37 S C 1.553 176.153 174.600 0.000 0.000 1.168 37 S CA -0.029 58.160 58.200 -0.019 0.000 0.994 37 S CB 1.274 64.468 63.200 -0.011 0.000 1.054 37 S HN 0.741 nan 8.310 nan 0.000 0.555 38 T N 0.251 114.812 114.554 0.011 0.000 2.833 38 T HA -0.111 4.238 4.350 -0.002 0.000 0.269 38 T C 1.737 176.460 174.700 0.037 0.000 1.054 38 T CA 1.510 63.626 62.100 0.026 0.000 1.135 38 T CB -0.513 68.367 68.868 0.020 0.000 0.869 38 T HN 0.699 nan 8.240 nan 0.000 0.466 39 K N 1.214 121.630 120.400 0.027 0.000 2.059 39 K HA -0.248 4.071 4.320 -0.002 0.000 0.212 39 K C 2.247 178.879 176.600 0.053 0.000 1.050 39 K CA 2.051 58.356 56.287 0.029 0.000 0.927 39 K CB -0.136 32.373 32.500 0.015 0.000 0.714 39 K HN 0.353 nan 8.250 nan 0.000 0.447 40 E N 0.579 120.823 120.200 0.073 0.000 2.047 40 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 40 E C 1.776 178.564 176.600 0.313 0.000 0.987 40 E CA 0.875 57.375 56.400 0.167 0.000 0.799 40 E CB -0.227 29.561 29.700 0.147 0.000 0.752 40 E HN 0.213 nan 8.360 nan 0.000 0.449 41 L N 0.348 121.725 121.223 0.256 0.000 2.093 41 L HA 0.024 4.363 4.340 -0.002 0.000 0.208 41 L C 2.025 178.997 176.870 0.170 0.000 1.085 41 L CA 2.135 57.152 54.840 0.296 0.000 0.755 41 L CB -0.914 41.245 42.059 0.167 0.000 0.904 41 L HN 0.194 nan 8.230 nan 0.000 0.435 42 G N -0.923 107.939 108.800 0.103 0.000 2.422 42 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.218 42 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.218 42 G C 1.695 176.618 174.900 0.038 0.000 1.140 42 G CA 0.772 45.908 45.100 0.059 0.000 0.775 42 G HN 0.440 nan 8.290 nan 0.000 0.545 43 K N 0.147 120.569 120.400 0.037 0.000 2.002 43 K HA -0.046 4.273 4.320 -0.002 0.000 0.209 43 K C 2.530 179.102 176.600 -0.045 0.000 1.048 43 K CA 1.429 57.713 56.287 -0.005 0.000 0.930 43 K CB -0.329 32.165 32.500 -0.009 0.000 0.714 43 K HN 0.144 nan 8.250 nan 0.000 0.438 44 V N 1.625 121.488 119.914 -0.084 0.000 2.343 44 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 44 V C 2.544 178.600 176.094 -0.064 0.000 1.051 44 V CA 1.511 63.706 62.300 -0.175 0.000 1.036 44 V CB -0.386 31.189 31.823 -0.413 0.000 0.654 44 V HN 0.422 nan 8.190 nan 0.000 0.451 45 M N -0.418 119.185 119.600 0.005 0.000 2.108 45 M HA -0.189 4.290 4.480 -0.002 0.000 0.261 45 M C 2.302 178.604 176.300 0.003 0.000 1.066 45 M CA 1.795 57.108 55.300 0.022 0.000 1.107 45 M CB -1.253 31.373 32.600 0.044 0.000 1.356 45 M HN 0.273 nan 8.290 nan 0.000 0.406 46 R N -0.626 119.872 120.500 -0.004 0.000 2.152 46 R HA -0.039 4.300 4.340 -0.002 0.000 0.232 46 R C 2.135 178.424 176.300 -0.018 0.000 1.117 46 R CA 1.053 57.148 56.100 -0.008 0.000 0.981 46 R CB -0.196 30.099 30.300 -0.008 0.000 0.870 46 R HN 0.405 nan 8.270 nan 0.000 0.451 47 M N 0.026 119.606 119.600 -0.034 0.000 2.319 47 M HA -0.070 4.409 4.480 -0.002 0.000 0.265 47 M C 1.271 177.555 176.300 -0.028 0.000 1.068 47 M CA 1.186 56.462 55.300 -0.040 0.000 1.118 47 M CB 0.205 32.764 32.600 -0.069 0.000 1.395 47 M HN 0.102 nan 8.290 nan 0.000 0.435 48 L N -0.195 121.016 121.223 -0.020 0.000 2.653 48 L HA 0.260 4.599 4.340 -0.002 0.000 0.232 48 L C 1.011 177.880 176.870 -0.001 0.000 1.169 48 L CA -0.096 54.739 54.840 -0.007 0.000 0.951 48 L CB -0.590 41.470 42.059 0.002 0.000 1.181 48 L HN 0.572 nan 8.230 nan 0.000 0.460 49 G N 0.413 109.210 108.800 -0.004 0.000 2.160 49 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.251 49 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.251 49 G C 0.025 174.927 174.900 0.003 0.000 1.008 49 G CA 0.037 45.136 45.100 -0.001 0.000 0.724 49 G HN 0.497 nan 8.290 nan 0.000 0.514 50 Q N -1.024 118.780 119.800 0.005 0.000 2.372 50 Q HA 0.574 4.913 4.340 -0.002 0.000 0.273 50 Q C -0.634 175.373 176.000 0.011 0.000 1.078 50 Q CA -0.925 54.884 55.803 0.010 0.000 0.806 50 Q CB 1.610 30.357 28.738 0.014 0.000 1.332 50 Q HN 0.126 nan 8.270 nan 0.000 0.435 51 N N 2.105 120.812 118.700 0.011 0.000 2.918 51 N HA 0.329 5.068 4.740 -0.002 0.000 0.270 51 N C -2.665 172.853 175.510 0.013 0.000 1.536 51 N CA -1.608 51.449 53.050 0.011 0.000 0.877 51 N CB 0.763 39.255 38.487 0.007 0.000 1.190 51 N HN 0.308 nan 8.380 nan 0.000 0.492 52 P HA 0.103 nan 4.420 nan 0.000 0.270 52 P C -0.014 177.296 177.300 0.017 0.000 1.223 52 P CA -0.230 62.882 63.100 0.019 0.000 0.785 52 P CB 0.470 32.185 31.700 0.025 0.000 0.923 53 T N -1.126 113.436 114.554 0.014 0.000 2.828 53 T HA 0.204 4.553 4.350 -0.002 0.000 0.290 53 T C -1.721 172.988 174.700 0.014 0.000 1.019 53 T CA -1.447 60.660 62.100 0.012 0.000 1.031 53 T CB 0.132 69.006 68.868 0.010 0.000 1.001 53 T HN 0.185 nan 8.240 nan 0.000 0.531 54 P HA -0.064 nan 4.420 nan 0.000 0.218 54 P C 1.098 178.406 177.300 0.013 0.000 1.148 54 P CA 1.028 64.136 63.100 0.013 0.000 0.822 54 P CB 0.119 31.826 31.700 0.011 0.000 0.784 55 E N 0.491 120.697 120.200 0.011 0.000 2.006 55 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 55 E C 2.055 178.662 176.600 0.011 0.000 0.993 55 E CA 1.310 57.716 56.400 0.010 0.000 0.808 55 E CB -0.909 28.796 29.700 0.008 0.000 0.764 55 E HN 0.382 nan 8.360 nan 0.000 0.449 56 E N 0.454 120.661 120.200 0.012 0.000 2.147 56 E HA -0.234 4.115 4.350 -0.002 0.000 0.199 56 E C 2.146 178.757 176.600 0.018 0.000 1.005 56 E CA 1.013 57.421 56.400 0.014 0.000 0.810 56 E CB -0.285 29.424 29.700 0.015 0.000 0.736 56 E HN 0.186 nan 8.360 nan 0.000 0.460 57 L N 0.495 121.731 121.223 0.021 0.000 1.976 57 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 57 L C 2.798 179.681 176.870 0.022 0.000 1.071 57 L CA 1.424 56.281 54.840 0.028 0.000 0.746 57 L CB -0.382 41.696 42.059 0.032 0.000 0.890 57 L HN 0.092 nan 8.230 nan 0.000 0.432 58 Q N 0.065 119.875 119.800 0.016 0.000 2.181 58 Q HA -0.230 4.109 4.340 -0.002 0.000 0.205 58 Q C 2.018 178.023 176.000 0.009 0.000 0.980 58 Q CA 1.528 57.337 55.803 0.011 0.000 0.862 58 Q CB -0.043 28.701 28.738 0.009 0.000 0.905 58 Q HN 0.362 nan 8.270 nan 0.000 0.429 59 E N -0.283 119.923 120.200 0.009 0.000 2.110 59 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 59 E C 1.921 178.525 176.600 0.006 0.000 0.988 59 E CA 1.320 57.724 56.400 0.007 0.000 0.804 59 E CB -0.318 29.387 29.700 0.008 0.000 0.745 59 E HN 0.558 nan 8.360 nan 0.000 0.458 60 M N 0.089 119.695 119.600 0.010 0.000 2.296 60 M HA -0.093 4.386 4.480 -0.002 0.000 0.265 60 M C 2.034 178.336 176.300 0.004 0.000 1.064 60 M CA 0.742 56.048 55.300 0.009 0.000 1.109 60 M CB -0.069 32.545 32.600 0.023 0.000 1.396 60 M HN 0.050 nan 8.290 nan 0.000 0.430 61 I N 0.514 121.087 120.570 0.006 0.000 2.163 61 I HA -0.260 3.909 4.170 -0.002 0.000 0.240 61 I C 1.860 177.973 176.117 -0.006 0.000 1.081 61 I CA 1.542 62.842 61.300 -0.000 0.000 1.353 61 I CB -1.593 36.407 38.000 0.000 0.000 1.054 61 I HN 0.254 nan 8.210 nan 0.000 0.407 62 D N 0.908 121.306 120.400 -0.003 0.000 2.116 62 D HA -0.257 4.382 4.640 -0.002 0.000 0.193 62 D C 1.984 178.278 176.300 -0.010 0.000 0.998 62 D CA 1.214 55.211 54.000 -0.005 0.000 0.836 62 D CB -0.396 40.403 40.800 -0.002 0.000 0.951 62 D HN 0.431 nan 8.370 nan 0.000 0.449 63 E N -0.225 119.968 120.200 -0.011 0.000 2.301 63 E HA -0.180 4.169 4.350 -0.002 0.000 0.202 63 E C 0.894 177.476 176.600 -0.030 0.000 1.017 63 E CA 0.811 57.200 56.400 -0.018 0.000 0.831 63 E CB 0.277 29.964 29.700 -0.022 0.000 0.742 63 E HN 0.113 nan 8.360 nan 0.000 0.491 64 V N -0.398 119.497 119.914 -0.031 0.000 3.392 64 V HA 0.041 4.160 4.120 -0.002 0.000 0.294 64 V C -0.223 175.852 176.094 -0.032 0.000 1.561 64 V CA -0.279 61.995 62.300 -0.044 0.000 1.056 64 V CB 0.838 32.621 31.823 -0.067 0.000 0.882 64 V HN 0.064 nan 8.190 nan 0.000 0.440 65 D N 1.627 122.016 120.400 -0.019 0.000 2.417 65 D HA 0.125 4.764 4.640 -0.002 0.000 0.250 65 D C 1.021 177.312 176.300 -0.014 0.000 1.166 65 D CA 0.501 54.492 54.000 -0.014 0.000 0.881 65 D CB 1.134 41.930 40.800 -0.007 0.000 1.164 65 D HN 0.164 nan 8.370 nan 0.000 0.467 66 E N 1.949 122.139 120.200 -0.016 0.000 2.490 66 E HA -0.002 4.347 4.350 -0.002 0.000 0.209 66 E C 0.288 176.882 176.600 -0.010 0.000 0.971 66 E CA 0.226 56.618 56.400 -0.015 0.000 0.988 66 E CB 0.505 30.192 29.700 -0.021 0.000 1.029 66 E HN 0.603 nan 8.360 nan 0.000 0.496 67 D N -0.802 119.593 120.400 -0.007 0.000 2.469 67 D HA 0.122 4.761 4.640 -0.002 0.000 0.215 67 D C 1.217 177.516 176.300 -0.001 0.000 1.154 67 D CA 0.256 54.254 54.000 -0.003 0.000 0.832 67 D CB 0.187 40.986 40.800 -0.001 0.000 1.008 67 D HN 0.069 nan 8.370 nan 0.000 0.506 68 G N 1.062 109.861 108.800 -0.001 0.000 2.203 68 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.263 68 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.263 68 G C 1.148 176.048 174.900 0.002 0.000 1.012 68 G CA 1.054 46.154 45.100 -0.000 0.000 0.749 68 G HN 0.654 nan 8.290 nan 0.000 0.512 69 S N -1.122 114.579 115.700 0.002 0.000 2.428 69 S HA 0.330 4.799 4.470 -0.002 0.000 0.230 69 S C 2.388 176.990 174.600 0.004 0.000 1.014 69 S CA 1.419 59.622 58.200 0.005 0.000 0.957 69 S CB -0.103 63.102 63.200 0.008 0.000 0.784 69 S HN 2.350 nan 8.310 nan 0.000 0.499 70 G N 1.039 109.840 108.800 0.002 0.000 2.143 70 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.249 70 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.249 70 G C 0.221 175.122 174.900 0.001 0.000 0.981 70 G CA 0.743 45.844 45.100 0.002 0.000 0.665 70 G HN 1.373 nan 8.290 nan 0.000 0.528 71 T N -3.707 110.848 114.554 0.002 0.000 2.804 71 T HA 0.763 5.112 4.350 -0.002 0.000 0.290 71 T C -0.718 173.987 174.700 0.008 0.000 1.099 71 T CA -0.330 61.770 62.100 0.001 0.000 1.011 71 T CB 2.846 71.717 68.868 0.005 0.000 1.291 71 T HN 0.907 nan 8.240 nan 0.000 0.523 72 V N 2.103 122.025 119.914 0.014 0.000 2.495 72 V HA 0.562 4.681 4.120 -0.002 0.000 0.298 72 V C -0.610 175.567 176.094 0.139 0.000 1.031 72 V CA -0.720 61.609 62.300 0.048 0.000 0.871 72 V CB 1.393 33.239 31.823 0.039 0.000 0.988 72 V HN 1.158 nan 8.190 nan 0.000 0.432 73 D N 2.174 122.637 120.400 0.106 0.000 2.494 73 D HA 0.308 4.947 4.640 -0.002 0.000 0.259 73 D C 0.982 177.193 176.300 -0.149 0.000 1.109 73 D CA -0.741 53.316 54.000 0.096 0.000 1.040 73 D CB 0.951 41.771 40.800 0.034 0.000 1.175 73 D HN 0.318 nan 8.370 nan 0.000 0.584 74 F N 0.108 119.605 119.950 -0.755 0.000 2.126 74 F HA -0.227 4.299 4.527 -0.002 0.000 0.299 74 F C 1.611 177.201 175.800 -0.350 0.000 1.096 74 F CA 1.567 58.974 58.000 -0.988 0.000 1.255 74 F CB 0.116 38.602 39.000 -0.857 0.000 0.997 74 F HN 0.230 nan 8.300 nan 0.000 0.479 75 D N 0.307 120.493 120.400 -0.356 0.000 2.117 75 D HA -0.169 4.470 4.640 -0.002 0.000 0.198 75 D C 2.068 178.184 176.300 -0.307 0.000 0.982 75 D CA 1.494 55.263 54.000 -0.385 0.000 0.828 75 D CB -0.343 40.342 40.800 -0.191 0.000 0.967 75 D HN 0.522 nan 8.370 nan 0.000 0.464 76 E N -0.034 120.058 120.200 -0.181 0.000 2.110 76 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 76 E C 1.998 178.521 176.600 -0.130 0.000 0.988 76 E CA 0.425 56.750 56.400 -0.124 0.000 0.804 76 E CB -0.243 29.427 29.700 -0.051 0.000 0.745 76 E HN 0.296 nan 8.360 nan 0.000 0.458 77 F N 1.511 121.302 119.950 -0.266 0.000 2.134 77 F HA -0.171 4.354 4.527 -0.002 0.000 0.299 77 F C 1.981 177.560 175.800 -0.369 0.000 1.097 77 F CA 1.011 58.878 58.000 -0.222 0.000 1.264 77 F CB 0.015 38.987 39.000 -0.046 0.000 1.001 77 F HN -0.086 nan 8.300 nan 0.000 0.479 78 L N -0.389 120.457 121.223 -0.629 0.000 2.042 78 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 78 L C 2.381 178.863 176.870 -0.647 0.000 1.076 78 L CA 1.102 55.454 54.840 -0.814 0.000 0.749 78 L CB -0.772 40.836 42.059 -0.752 0.000 0.893 78 L HN 0.076 nan 8.230 nan 0.000 0.432 79 V N -0.193 119.448 119.914 -0.455 0.000 2.233 79 V HA -0.403 3.716 4.120 -0.002 0.000 0.247 79 V C 2.447 178.274 176.094 -0.446 0.000 1.050 79 V CA 2.289 64.369 62.300 -0.366 0.000 1.010 79 V CB -0.468 31.205 31.823 -0.249 0.000 0.637 79 V HN 0.514 nan 8.190 nan 0.000 0.444 80 M N -0.991 118.362 119.600 -0.411 0.000 2.143 80 M HA -0.279 4.200 4.480 -0.002 0.000 0.258 80 M C 2.091 178.121 176.300 -0.450 0.000 1.071 80 M CA 2.124 57.200 55.300 -0.374 0.000 1.088 80 M CB -0.178 32.273 32.600 -0.249 0.000 1.360 80 M HN 0.242 nan 8.290 nan 0.000 0.404 81 M N 0.072 119.269 119.600 -0.671 0.000 2.319 81 M HA -0.064 4.415 4.480 -0.002 0.000 0.265 81 M C 2.154 178.198 176.300 -0.427 0.000 1.068 81 M CA 1.309 56.216 55.300 -0.655 0.000 1.118 81 M CB -1.360 30.490 32.600 -1.249 0.000 1.395 81 M HN 0.488 nan 8.290 nan 0.000 0.435 82 V N -2.733 116.927 119.914 -0.424 0.000 2.788 82 V HA -0.030 4.089 4.120 -0.002 0.000 0.251 82 V C 2.252 178.186 176.094 -0.268 0.000 1.068 82 V CA 0.758 62.908 62.300 -0.250 0.000 1.090 82 V CB -0.727 30.994 31.823 -0.171 0.000 0.710 82 V HN 0.296 nan 8.190 nan 0.000 0.467 83 R N 1.148 121.344 120.500 -0.507 0.000 2.073 83 R HA -0.084 4.255 4.340 -0.002 0.000 0.234 83 R C 2.640 178.790 176.300 -0.249 0.000 1.134 83 R CA 1.797 57.505 56.100 -0.653 0.000 0.952 83 R CB -0.637 29.198 30.300 -0.775 0.000 0.850 83 R HN 0.584 nan 8.270 nan 0.000 0.433 84 S N 0.141 115.722 115.700 -0.198 0.000 2.527 84 S HA -0.053 4.416 4.470 -0.002 0.000 0.222 84 S C 1.776 176.347 174.600 -0.049 0.000 0.985 84 S CA 0.312 58.457 58.200 -0.092 0.000 0.921 84 S CB 0.071 63.228 63.200 -0.071 0.000 0.772 84 S HN 0.159 nan 8.310 nan 0.000 0.529 85 M N 1.473 121.033 119.600 -0.066 0.000 2.099 85 M HA 0.179 4.658 4.480 -0.002 0.000 0.262 85 M C 0.549 176.860 176.300 0.018 0.000 1.067 85 M CA 1.344 56.640 55.300 -0.007 0.000 1.124 85 M CB -0.154 32.438 32.600 -0.012 0.000 1.353 85 M HN -0.033 nan 8.290 nan 0.000 0.410 86 K N 1.653 122.067 120.400 0.023 0.000 2.258 86 K HA 0.078 4.397 4.320 -0.002 0.000 0.284 86 K C -0.648 175.968 176.600 0.028 0.000 1.051 86 K CA 0.160 56.468 56.287 0.035 0.000 0.923 86 K CB 0.313 32.844 32.500 0.051 0.000 1.046 86 K HN 0.317 nan 8.250 nan 0.000 0.474 87 D N 2.605 123.018 120.400 0.022 0.000 2.370 87 D HA -0.075 4.564 4.640 -0.002 0.000 0.230 87 D C -0.299 176.009 176.300 0.013 0.000 1.143 87 D CA 0.028 54.038 54.000 0.017 0.000 0.834 87 D CB 0.100 40.910 40.800 0.016 0.000 0.944 87 D HN 0.603 nan 8.370 nan 0.000 0.504 88 D N 1.642 122.051 120.400 0.015 0.000 2.648 88 D HA -0.113 4.526 4.640 -0.002 0.000 0.229 88 D C -0.102 176.199 176.300 0.002 0.000 1.119 88 D CA 0.777 54.780 54.000 0.006 0.000 0.850 88 D CB 1.140 41.941 40.800 0.003 0.000 1.169 88 D HN -0.073 nan 8.370 nan 0.000 0.489 93 S N 0.069 115.769 115.700 0.000 0.000 2.576 93 S HA 0.022 4.491 4.470 -0.002 0.000 0.276 93 S C 1.098 175.707 174.600 0.014 0.000 1.339 93 S CA -0.284 57.919 58.200 0.006 0.000 1.039 93 S CB 1.554 64.764 63.200 0.017 0.000 0.902 93 S HN 0.836 nan 8.310 nan 0.000 0.516 94 E N 0.907 121.115 120.200 0.012 0.000 2.267 94 E HA -0.259 4.090 4.350 -0.002 0.000 0.197 94 E C 1.665 178.317 176.600 0.086 0.000 0.998 94 E CA 1.359 57.775 56.400 0.027 0.000 0.830 94 E CB -0.054 29.664 29.700 0.030 0.000 0.751 94 E HN 0.878 nan 8.360 nan 0.000 0.491 95 E N 0.240 120.481 120.200 0.069 0.000 2.072 95 E HA -0.177 4.171 4.350 -0.002 0.000 0.190 95 E C 1.820 178.472 176.600 0.087 0.000 0.982 95 E CA 0.833 57.279 56.400 0.077 0.000 0.803 95 E CB 0.111 29.840 29.700 0.050 0.000 0.755 95 E HN 0.372 nan 8.360 nan 0.000 0.453 96 E N 0.349 120.593 120.200 0.073 0.000 2.072 96 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 96 E C 2.262 178.935 176.600 0.121 0.000 0.985 96 E CA 0.802 57.250 56.400 0.080 0.000 0.801 96 E CB 0.024 29.758 29.700 0.056 0.000 0.750 96 E HN 0.282 nan 8.360 nan 0.000 0.452 97 L N 0.520 121.820 121.223 0.127 0.000 2.141 97 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 97 L C 2.660 179.730 176.870 0.334 0.000 1.094 97 L CA 0.746 55.714 54.840 0.215 0.000 0.763 97 L CB -0.323 41.798 42.059 0.103 0.000 0.908 97 L HN 0.120 nan 8.230 nan 0.000 0.437 98 S N -0.349 115.518 115.700 0.279 0.000 2.382 98 S HA -0.212 4.257 4.470 -0.002 0.000 0.228 98 S C 1.674 176.424 174.600 0.250 0.000 1.027 98 S CA 1.549 59.956 58.200 0.346 0.000 0.991 98 S CB -0.182 63.180 63.200 0.269 0.000 0.823 98 S HN 0.394 nan 8.310 nan 0.000 0.469 99 D N 0.929 121.437 120.400 0.181 0.000 2.183 99 D HA 0.033 4.672 4.640 -0.002 0.000 0.203 99 D C 1.901 178.294 176.300 0.155 0.000 0.969 99 D CA 0.737 54.821 54.000 0.140 0.000 0.842 99 D CB -0.170 40.692 40.800 0.104 0.000 0.957 99 D HN 0.419 nan 8.370 nan 0.000 0.484 100 L N -0.302 121.036 121.223 0.192 0.000 2.109 100 L HA -0.077 4.262 4.340 -0.002 0.000 0.207 100 L C 2.300 179.205 176.870 0.057 0.000 1.086 100 L CA 0.308 55.264 54.840 0.194 0.000 0.760 100 L CB -0.372 41.840 42.059 0.256 0.000 0.910 100 L HN -0.049 nan 8.230 nan 0.000 0.437 101 F N 1.407 121.221 119.950 -0.226 0.000 2.043 101 F HA -0.322 4.204 4.527 -0.002 0.000 0.297 101 F C 2.825 178.472 175.800 -0.255 0.000 1.121 101 F CA 1.922 59.525 58.000 -0.663 0.000 1.199 101 F CB -0.318 38.448 39.000 -0.389 0.000 0.968 101 F HN -0.122 nan 8.300 nan 0.000 0.478 102 R N -0.309 120.233 120.500 0.070 0.000 2.211 102 R HA -0.200 4.139 4.340 -0.002 0.000 0.240 102 R C 1.761 178.052 176.300 -0.015 0.000 1.144 102 R CA 1.548 57.655 56.100 0.013 0.000 0.992 102 R CB -0.144 30.207 30.300 0.085 0.000 0.869 102 R HN 0.309 nan 8.270 nan 0.000 0.462 103 M N -1.077 118.559 119.600 0.061 0.000 2.558 103 M HA 0.010 4.489 4.480 -0.002 0.000 0.255 103 M C 0.904 177.274 176.300 0.117 0.000 1.113 103 M CA 0.824 56.186 55.300 0.105 0.000 1.097 103 M CB -0.212 32.490 32.600 0.169 0.000 1.426 103 M HN 0.069 nan 8.290 nan 0.000 0.488 104 F N 0.530 120.329 119.950 -0.253 0.000 2.446 104 F HA 0.046 4.572 4.527 -0.002 0.000 0.292 104 F C 1.249 176.867 175.800 -0.303 0.000 1.096 104 F CA 0.152 57.985 58.000 -0.280 0.000 1.438 104 F CB -0.272 38.476 39.000 -0.420 0.000 1.107 104 F HN 0.067 nan 8.300 nan 0.000 0.546 105 D N 0.913 121.194 120.400 -0.199 0.000 2.801 105 D HA 0.002 4.641 4.640 -0.002 0.000 0.232 105 D C 1.317 177.558 176.300 -0.099 0.000 1.128 105 D CA 0.192 54.071 54.000 -0.201 0.000 1.003 105 D CB -0.060 40.559 40.800 -0.301 0.000 1.110 105 D HN -0.062 nan 8.370 nan 0.000 0.477 106 K N 0.846 121.199 120.400 -0.079 0.000 2.242 106 K HA -0.198 4.121 4.320 -0.002 0.000 0.206 106 K C 1.318 177.895 176.600 -0.037 0.000 1.045 106 K CA 0.957 57.210 56.287 -0.056 0.000 0.930 106 K CB -0.302 32.162 32.500 -0.059 0.000 0.726 106 K HN 0.490 nan 8.250 nan 0.000 0.462 107 N N -0.179 118.501 118.700 -0.032 0.000 2.280 107 N HA 0.042 4.781 4.740 -0.002 0.000 0.192 107 N C 0.440 175.946 175.510 -0.005 0.000 1.109 107 N CA 0.847 53.888 53.050 -0.015 0.000 0.855 107 N CB 0.433 38.916 38.487 -0.006 0.000 0.974 107 N HN 0.067 nan 8.380 nan 0.000 0.482 108 A N 1.210 124.021 122.820 -0.015 0.000 2.860 108 A HA -0.216 4.103 4.320 -0.002 0.000 0.267 108 A C 0.960 178.558 177.584 0.022 0.000 1.421 108 A CA 1.274 53.309 52.037 -0.003 0.000 0.831 108 A CB -2.276 16.724 19.000 0.000 0.000 1.041 108 A HN 0.686 nan 8.150 nan 0.000 0.623 109 D N -1.163 119.264 120.400 0.046 0.000 2.323 109 D HA 0.320 4.959 4.640 -0.002 0.000 0.209 109 D C 1.449 177.823 176.300 0.124 0.000 0.973 109 D CA 1.131 55.196 54.000 0.110 0.000 0.874 109 D CB -0.725 40.174 40.800 0.164 0.000 0.930 109 D HN 1.937 nan 8.370 nan 0.000 0.521 110 G N -0.396 108.438 108.800 0.056 0.000 2.140 110 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.211 110 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.211 110 G C -0.664 174.115 174.900 -0.201 0.000 1.013 110 G CA -0.088 45.009 45.100 -0.005 0.000 0.705 110 G HN 0.341 nan 8.290 nan 0.000 0.508 111 Y N -0.982 119.389 120.300 0.119 0.000 2.358 111 Y HA 0.493 5.042 4.550 -0.002 0.000 0.324 111 Y C 0.407 176.256 175.900 -0.086 0.000 1.123 111 Y CA -1.146 57.015 58.100 0.101 0.000 1.067 111 Y CB 1.216 39.717 38.460 0.068 0.000 1.230 111 Y HN 0.158 nan 8.280 nan 0.000 0.429 112 I N 5.336 125.882 120.570 -0.039 0.000 2.379 112 I HA 0.142 4.310 4.170 -0.002 0.000 0.290 112 I C 0.050 176.182 176.117 0.024 0.000 1.063 112 I CA -0.065 61.168 61.300 -0.111 0.000 1.351 112 I CB 0.294 38.198 38.000 -0.160 0.000 1.410 112 I HN 0.587 nan 8.210 nan 0.000 0.505 113 D N 6.529 126.940 120.400 0.017 0.000 2.487 113 D HA 0.219 4.858 4.640 -0.002 0.000 0.262 113 D C 1.019 177.320 176.300 0.002 0.000 1.130 113 D CA -0.606 53.404 54.000 0.016 0.000 1.038 113 D CB 1.149 41.953 40.800 0.007 0.000 1.142 113 D HN 0.341 nan 8.370 nan 0.000 0.575 114 L N -0.406 120.815 121.223 -0.004 0.000 2.081 114 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 114 L C 2.398 179.263 176.870 -0.009 0.000 1.080 114 L CA 1.216 56.053 54.840 -0.005 0.000 0.754 114 L CB -0.628 41.427 42.059 -0.007 0.000 0.893 114 L HN 0.395 nan 8.230 nan 0.000 0.433 115 E N 0.761 120.952 120.200 -0.015 0.000 1.998 115 E HA -0.213 4.136 4.350 -0.002 0.000 0.196 115 E C 2.115 178.695 176.600 -0.034 0.000 1.003 115 E CA 1.432 57.819 56.400 -0.022 0.000 0.829 115 E CB -0.312 29.375 29.700 -0.022 0.000 0.777 115 E HN 0.537 nan 8.360 nan 0.000 0.460 116 E N 1.066 121.242 120.200 -0.040 0.000 2.187 116 E HA -0.198 4.151 4.350 -0.002 0.000 0.199 116 E C 2.251 178.800 176.600 -0.086 0.000 1.004 116 E CA 0.654 57.013 56.400 -0.068 0.000 0.813 116 E CB -0.217 29.442 29.700 -0.068 0.000 0.736 116 E HN 0.155 nan 8.360 nan 0.000 0.468 117 L N 1.040 122.244 121.223 -0.032 0.000 2.017 117 L HA -0.249 4.090 4.340 -0.002 0.000 0.208 117 L C 2.505 179.355 176.870 -0.034 0.000 1.073 117 L CA 1.546 56.384 54.840 -0.004 0.000 0.745 117 L CB -0.115 41.970 42.059 0.043 0.000 0.894 117 L HN 0.028 nan 8.230 nan 0.000 0.432 118 K N 0.024 120.407 120.400 -0.027 0.000 2.026 118 K HA -0.205 4.114 4.320 -0.002 0.000 0.208 118 K C 1.998 178.567 176.600 -0.052 0.000 1.048 118 K CA 1.834 58.105 56.287 -0.026 0.000 0.929 118 K CB -0.171 32.319 32.500 -0.017 0.000 0.713 118 K HN 0.243 nan 8.250 nan 0.000 0.439 119 I N 0.857 121.385 120.570 -0.069 0.000 2.151 119 I HA -0.326 3.843 4.170 -0.002 0.000 0.243 119 I C 2.527 178.572 176.117 -0.122 0.000 1.080 119 I CA 1.301 62.551 61.300 -0.082 0.000 1.339 119 I CB -0.322 37.626 38.000 -0.086 0.000 1.039 119 I HN 0.294 nan 8.210 nan 0.000 0.409 120 M N 0.387 119.873 119.600 -0.191 0.000 2.084 120 M HA -0.214 4.265 4.480 -0.002 0.000 0.259 120 M C 2.109 178.285 176.300 -0.206 0.000 1.072 120 M CA 1.880 56.989 55.300 -0.318 0.000 1.107 120 M CB -0.742 31.478 32.600 -0.634 0.000 1.299 120 M HN 0.192 nan 8.290 nan 0.000 0.413 121 L N 0.162 121.309 121.223 -0.127 0.000 2.263 121 L HA -0.225 4.114 4.340 -0.002 0.000 0.216 121 L C 2.210 179.059 176.870 -0.034 0.000 1.111 121 L CA 1.988 56.806 54.840 -0.036 0.000 0.773 121 L CB -0.971 41.100 42.059 0.020 0.000 0.906 121 L HN 0.582 nan 8.230 nan 0.000 0.439 122 Q N -0.632 119.138 119.800 -0.051 0.000 2.096 122 Q HA 0.036 4.375 4.340 -0.002 0.000 0.197 122 Q C 2.205 178.179 176.000 -0.042 0.000 0.964 122 Q CA 1.553 57.334 55.803 -0.038 0.000 0.838 122 Q CB -0.364 28.351 28.738 -0.039 0.000 0.906 122 Q HN 0.520 nan 8.270 nan 0.000 0.444 123 A N -0.187 122.594 122.820 -0.065 0.000 2.084 123 A HA -0.120 4.199 4.320 -0.002 0.000 0.221 123 A C 1.391 178.952 177.584 -0.038 0.000 1.161 123 A CA 1.593 53.595 52.037 -0.059 0.000 0.653 123 A CB -1.034 17.914 19.000 -0.086 0.000 0.802 123 A HN 0.381 nan 8.150 nan 0.000 0.457 124 T N -1.178 113.357 114.554 -0.032 0.000 2.780 124 T HA 0.425 4.774 4.350 -0.002 0.000 0.294 124 T C 1.444 176.140 174.700 -0.006 0.000 0.949 124 T CA 0.228 62.321 62.100 -0.012 0.000 1.074 124 T CB 1.032 69.900 68.868 0.001 0.000 0.910 124 T HN 0.500 nan 8.240 nan 0.000 0.501 125 G N 3.600 112.398 108.800 -0.003 0.000 2.845 125 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.224 125 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.224 125 G C 0.527 175.427 174.900 -0.000 0.000 1.073 125 G CA 1.085 46.184 45.100 -0.002 0.000 0.713 125 G HN 0.817 nan 8.290 nan 0.000 0.625 126 E N 0.782 120.983 120.200 0.002 0.000 2.376 126 E HA 0.262 4.611 4.350 -0.002 0.000 0.266 126 E C 0.007 176.609 176.600 0.002 0.000 1.009 126 E CA -0.092 56.310 56.400 0.004 0.000 0.902 126 E CB 0.313 30.018 29.700 0.008 0.000 0.972 126 E HN -0.019 nan 8.360 nan 0.000 0.439 127 T N 6.768 121.324 114.554 0.003 0.000 2.840 127 T HA 0.097 4.446 4.350 -0.002 0.000 0.276 127 T C 0.223 174.926 174.700 0.004 0.000 0.912 127 T CA -0.293 61.808 62.100 0.002 0.000 1.116 127 T CB -0.263 68.606 68.868 0.002 0.000 0.895 127 T HN 0.406 nan 8.240 nan 0.000 0.570 128 I N 4.686 125.258 120.570 0.004 0.000 2.519 128 I HA 0.359 4.528 4.170 -0.002 0.000 0.287 128 I C 0.631 176.752 176.117 0.007 0.000 1.047 128 I CA -0.141 61.164 61.300 0.008 0.000 1.381 128 I CB 1.167 39.173 38.000 0.009 0.000 1.417 128 I HN 0.608 nan 8.210 nan 0.000 0.540 129 T N 3.876 118.436 114.554 0.010 0.000 2.950 129 T HA 0.355 4.704 4.350 -0.002 0.000 0.288 129 T C 0.790 175.497 174.700 0.011 0.000 1.035 129 T CA -0.597 61.509 62.100 0.009 0.000 1.028 129 T CB 1.450 70.323 68.868 0.009 0.000 1.109 129 T HN 0.587 nan 8.240 nan 0.000 0.514 130 E N 0.743 120.949 120.200 0.010 0.000 2.401 130 E HA -0.094 4.255 4.350 -0.002 0.000 0.199 130 E C 1.255 177.864 176.600 0.015 0.000 1.023 130 E CA 0.776 57.183 56.400 0.011 0.000 0.859 130 E CB -0.148 29.556 29.700 0.008 0.000 0.780 130 E HN 0.630 nan 8.360 nan 0.000 0.523 131 D N 1.138 121.547 120.400 0.015 0.000 2.085 131 D HA -0.116 4.523 4.640 -0.002 0.000 0.199 131 D C 1.304 177.620 176.300 0.026 0.000 0.981 131 D CA 0.873 54.884 54.000 0.018 0.000 0.834 131 D CB -0.125 40.684 40.800 0.014 0.000 0.992 131 D HN 0.138 nan 8.370 nan 0.000 0.457 132 D N 0.961 121.376 120.400 0.027 0.000 2.158 132 D HA -0.149 4.489 4.640 -0.002 0.000 0.197 132 D C 2.280 178.610 176.300 0.051 0.000 0.995 132 D CA 0.595 54.617 54.000 0.037 0.000 0.846 132 D CB -0.393 40.426 40.800 0.033 0.000 0.941 132 D HN 0.328 nan 8.370 nan 0.000 0.456 133 I N 0.628 121.223 120.570 0.041 0.000 2.193 133 I HA -0.213 3.956 4.170 -0.002 0.000 0.240 133 I C 2.575 178.719 176.117 0.044 0.000 1.084 133 I CA 0.997 62.323 61.300 0.044 0.000 1.365 133 I CB -0.288 37.728 38.000 0.027 0.000 1.064 133 I HN -0.029 nan 8.210 nan 0.000 0.410 134 E N 1.109 121.329 120.200 0.033 0.000 2.097 134 E HA -0.262 4.087 4.350 -0.002 0.000 0.196 134 E C 2.043 178.668 176.600 0.042 0.000 1.000 134 E CA 1.459 57.877 56.400 0.031 0.000 0.804 134 E CB 0.128 29.841 29.700 0.022 0.000 0.740 134 E HN 0.360 nan 8.360 nan 0.000 0.454 135 E N 0.655 120.885 120.200 0.049 0.000 2.001 135 E HA -0.187 4.162 4.350 -0.002 0.000 0.195 135 E C 2.428 179.089 176.600 0.101 0.000 1.002 135 E CA 1.031 57.468 56.400 0.061 0.000 0.819 135 E CB -0.597 29.134 29.700 0.050 0.000 0.769 135 E HN 0.366 nan 8.360 nan 0.000 0.454 136 L N 0.269 121.571 121.223 0.132 0.000 2.064 136 L HA -0.256 4.083 4.340 -0.002 0.000 0.216 136 L C 2.714 179.723 176.870 0.233 0.000 1.077 136 L CA 1.462 56.448 54.840 0.244 0.000 0.766 136 L CB -0.416 41.802 42.059 0.265 0.000 0.890 136 L HN 0.174 nan 8.230 nan 0.000 0.435 137 M N -0.742 118.923 119.600 0.109 0.000 2.296 137 M HA -0.125 4.354 4.480 -0.002 0.000 0.265 137 M C 2.081 178.402 176.300 0.036 0.000 1.064 137 M CA 1.544 56.862 55.300 0.031 0.000 1.109 137 M CB -0.126 32.486 32.600 0.020 0.000 1.396 137 M HN -0.053 nan 8.290 nan 0.000 0.430 138 K N 0.046 120.485 120.400 0.066 0.000 2.025 138 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 138 K C 1.831 178.477 176.600 0.077 0.000 1.049 138 K CA 1.667 57.988 56.287 0.057 0.000 0.933 138 K CB -1.043 31.488 32.500 0.052 0.000 0.714 138 K HN 0.391 nan 8.250 nan 0.000 0.438 139 D N 0.277 120.757 120.400 0.133 0.000 2.078 139 D HA -0.108 4.531 4.640 -0.002 0.000 0.193 139 D C 1.966 178.391 176.300 0.209 0.000 0.990 139 D CA 1.805 55.907 54.000 0.170 0.000 0.827 139 D CB -0.503 40.428 40.800 0.219 0.000 0.975 139 D HN 0.233 nan 8.370 nan 0.000 0.451 140 G N -0.096 108.849 108.800 0.241 0.000 2.446 140 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 140 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 140 G C 0.720 175.599 174.900 -0.036 0.000 1.168 140 G CA 0.515 45.589 45.100 -0.044 0.000 0.771 140 G HN 0.235 nan 8.290 nan 0.000 0.551 141 D N 0.599 120.984 120.400 -0.025 0.000 2.479 141 D HA 0.080 4.719 4.640 -0.002 0.000 0.253 141 D C 1.485 177.799 176.300 0.023 0.000 1.278 141 D CA 0.198 54.199 54.000 0.001 0.000 1.145 141 D CB 1.021 41.823 40.800 0.003 0.000 1.118 141 D HN 0.206 nan 8.370 nan 0.000 0.513 142 K N 2.043 122.462 120.400 0.031 0.000 2.217 142 K HA -0.135 4.184 4.320 -0.002 0.000 0.202 142 K C 1.257 177.873 176.600 0.027 0.000 1.051 142 K CA 1.151 57.457 56.287 0.032 0.000 0.952 142 K CB 0.289 32.810 32.500 0.034 0.000 0.736 142 K HN 0.233 nan 8.250 nan 0.000 0.453 143 N N -0.782 117.935 118.700 0.029 0.000 2.407 143 N HA -0.060 4.679 4.740 -0.002 0.000 0.182 143 N C 0.071 175.590 175.510 0.015 0.000 1.079 143 N CA 0.529 53.594 53.050 0.024 0.000 0.882 143 N CB -0.269 38.238 38.487 0.033 0.000 1.106 143 N HN 0.227 nan 8.380 nan 0.000 0.461 144 N N 1.093 119.802 118.700 0.015 0.000 2.741 144 N HA -0.172 4.567 4.740 -0.002 0.000 0.251 144 N C -1.237 174.272 175.510 -0.001 0.000 1.112 144 N CA 1.077 54.131 53.050 0.007 0.000 0.750 144 N CB -1.406 37.086 38.487 0.008 0.000 1.119 144 N HN 0.616 nan 8.380 nan 0.000 0.561 145 D N -0.117 120.282 120.400 -0.003 0.000 2.977 145 D HA 0.306 4.945 4.640 -0.002 0.000 0.241 145 D C 1.561 177.838 176.300 -0.039 0.000 1.206 145 D CA 0.583 54.569 54.000 -0.023 0.000 0.902 145 D CB -0.854 39.928 40.800 -0.031 0.000 1.131 145 D HN 0.473 nan 8.370 nan 0.000 0.447 146 G N 0.820 109.605 108.800 -0.024 0.000 2.238 146 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.270 146 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.270 146 G C 0.426 175.312 174.900 -0.022 0.000 0.977 146 G CA 0.902 45.986 45.100 -0.026 0.000 0.639 146 G HN 0.756 nan 8.290 nan 0.000 0.544 147 R N -1.025 119.467 120.500 -0.012 0.000 2.905 147 R HA 0.839 5.178 4.340 -0.002 0.000 0.260 147 R C -0.849 175.503 176.300 0.087 0.000 1.086 147 R CA -1.286 54.835 56.100 0.035 0.000 0.978 147 R CB 1.336 31.634 30.300 -0.003 0.000 1.215 147 R HN 0.195 nan 8.270 nan 0.000 0.480 148 I N 2.437 123.097 120.570 0.150 0.000 2.466 148 I HA 0.146 4.315 4.170 -0.002 0.000 0.279 148 I C -0.399 175.904 176.117 0.310 0.000 1.033 148 I CA -0.884 60.502 61.300 0.143 0.000 1.123 148 I CB 1.544 39.556 38.000 0.021 0.000 1.237 148 I HN 0.694 nan 8.210 nan 0.000 0.460 149 D N 4.788 125.380 120.400 0.320 0.000 2.377 149 D HA -0.065 4.574 4.640 -0.002 0.000 0.245 149 D C 1.055 177.461 176.300 0.177 0.000 1.196 149 D CA -0.310 53.855 54.000 0.276 0.000 0.962 149 D CB 1.409 42.343 40.800 0.224 0.000 1.127 149 D HN 0.454 nan 8.370 nan 0.000 0.471 150 Y N 1.297 121.413 120.300 -0.307 0.000 1.977 150 Y HA -0.373 4.176 4.550 -0.002 0.000 0.264 150 Y C 1.600 177.374 175.900 -0.211 0.000 1.167 150 Y CA 2.767 60.438 58.100 -0.715 0.000 1.102 150 Y CB -0.759 37.237 38.460 -0.773 0.000 0.948 150 Y HN 0.483 nan 8.280 nan 0.000 0.489 151 D N -0.339 119.945 120.400 -0.193 0.000 2.126 151 D HA -0.269 4.370 4.640 -0.002 0.000 0.190 151 D C 2.056 178.275 176.300 -0.135 0.000 1.001 151 D CA 2.118 55.997 54.000 -0.203 0.000 0.841 151 D CB -0.469 40.309 40.800 -0.037 0.000 0.949 151 D HN 0.797 nan 8.370 nan 0.000 0.446 152 E N -0.088 120.100 120.200 -0.021 0.000 2.418 152 E HA -0.157 4.192 4.350 -0.002 0.000 0.197 152 E C 1.686 178.329 176.600 0.071 0.000 1.026 152 E CA 0.269 56.682 56.400 0.023 0.000 0.862 152 E CB -0.374 29.355 29.700 0.049 0.000 0.799 152 E HN 0.407 nan 8.360 nan 0.000 0.518 153 F N 1.913 121.822 119.950 -0.068 0.000 2.259 153 F HA 0.041 4.567 4.527 -0.002 0.000 0.298 153 F C 1.790 177.589 175.800 -0.002 0.000 1.088 153 F CA 0.895 58.904 58.000 0.014 0.000 1.358 153 F CB 0.031 39.099 39.000 0.115 0.000 1.040 153 F HN -0.072 nan 8.300 nan 0.000 0.505 154 L N -0.030 121.062 121.223 -0.218 0.000 2.005 154 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 154 L C 2.471 179.205 176.870 -0.226 0.000 1.072 154 L CA 1.749 56.402 54.840 -0.311 0.000 0.744 154 L CB -0.834 41.017 42.059 -0.346 0.000 0.895 154 L HN 0.095 nan 8.230 nan 0.000 0.433 155 E N 0.310 120.430 120.200 -0.134 0.000 2.160 155 E HA -0.267 4.081 4.350 -0.002 0.000 0.195 155 E C 1.896 178.461 176.600 -0.058 0.000 0.991 155 E CA 1.329 57.680 56.400 -0.082 0.000 0.810 155 E CB -0.279 29.401 29.700 -0.034 0.000 0.742 155 E HN 0.324 nan 8.360 nan 0.000 0.466 156 F N 0.292 120.105 119.950 -0.229 0.000 2.051 156 F HA -0.128 4.398 4.527 -0.002 0.000 0.296 156 F C 1.821 177.442 175.800 -0.298 0.000 1.122 156 F CA 1.472 59.334 58.000 -0.231 0.000 1.201 156 F CB -0.195 38.674 39.000 -0.219 0.000 0.978 156 F HN 0.046 nan 8.300 nan 0.000 0.472 157 M N 0.941 120.264 119.600 -0.463 0.000 2.618 157 M HA 0.024 4.503 4.480 -0.002 0.000 0.240 157 M C 0.405 176.495 176.300 -0.350 0.000 1.123 157 M CA 0.227 55.216 55.300 -0.519 0.000 1.060 157 M CB -1.755 30.498 32.600 -0.577 0.000 1.535 157 M HN 0.032 nan 8.290 nan 0.000 0.507 158 K N 1.514 121.741 120.400 -0.287 0.000 2.437 158 K HA 0.139 4.458 4.320 -0.002 0.000 0.277 158 K C 0.894 177.362 176.600 -0.219 0.000 1.073 158 K CA 1.015 57.172 56.287 -0.217 0.000 1.105 158 K CB -0.114 32.279 32.500 -0.179 0.000 0.881 158 K HN 0.571 nan 8.250 nan 0.000 0.475 159 G N 2.388 111.083 108.800 -0.176 0.000 2.149 159 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.235 159 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.235 159 G C -0.292 174.511 174.900 -0.162 0.000 1.018 159 G CA -0.008 44.994 45.100 -0.162 0.000 0.728 159 G HN 0.495 nan 8.290 nan 0.000 0.508 160 V N 0.869 120.686 119.914 -0.161 0.000 2.427 160 V HA 0.395 4.514 4.120 -0.002 0.000 0.286 160 V C 1.033 177.074 176.094 -0.090 0.000 1.034 160 V CA -0.866 61.347 62.300 -0.145 0.000 0.893 160 V CB 1.507 33.217 31.823 -0.189 0.000 0.982 160 V HN 0.534 nan 8.190 nan 0.000 0.452 161 E N 0.000 120.160 120.200 -0.066 0.000 2.725 161 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 161 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 161 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440