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 2f8a_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXQSVYAFS ARPLAGGEPV SLGSLRGKVL LIENVASLGG DATA SEQUENCE TTVRDYTQMN ELQRRLGPRG LVVLGFPCNQ FGHQENAKNE EILNSLKYVR DATA SEQUENCE PGGGFEPNFM LFEKCEVNGA GAHPLFAFLR EALPAPSDDA TALMTDPKLI DATA SEQUENCE TWSPVCRNDV AWNFEKFLVG PDGVPLRRYS RRFQTIDIEP DIEALLS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.620 174.600 0.033 0.000 1.055 -1 S CA 0.000 58.210 58.200 0.016 0.000 1.107 -1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 13 S N -1.223 114.323 115.700 -0.256 0.000 2.739 13 S HA 0.531 5.000 4.470 -0.001 0.000 0.306 13 S C 1.031 175.310 174.600 -0.535 0.000 1.115 13 S CA -0.071 57.968 58.200 -0.267 0.000 0.985 13 S CB 1.181 64.207 63.200 -0.291 0.000 1.133 13 S HN 0.859 nan 8.310 nan 0.000 0.541 14 V N -1.098 118.598 119.914 -0.364 0.000 2.867 14 V HA -0.047 4.072 4.120 -0.001 0.000 0.260 14 V C 1.525 177.556 176.094 -0.104 0.000 1.099 14 V CA 1.120 63.322 62.300 -0.163 0.000 1.122 14 V CB -1.745 30.046 31.823 -0.053 0.000 0.708 14 V HN 0.824 nan 8.190 nan 0.000 0.490 15 Y N 1.402 121.616 120.300 -0.143 0.000 2.616 15 Y HA 0.377 4.926 4.550 -0.002 0.000 0.296 15 Y C 2.585 178.306 175.900 -0.297 0.000 1.154 15 Y CA 0.012 58.022 58.100 -0.150 0.000 1.325 15 Y CB -1.235 37.163 38.460 -0.104 0.000 1.007 15 Y HN 0.368 nan 8.280 nan 0.000 0.542 16 A N -0.637 121.891 122.820 -0.487 0.000 2.168 16 A HA 0.042 4.361 4.320 -0.001 0.000 0.215 16 A C 0.216 177.256 177.584 -0.906 0.000 1.152 16 A CA 0.608 52.148 52.037 -0.829 0.000 0.716 16 A CB -0.735 17.479 19.000 -1.310 0.000 0.794 16 A HN 0.154 nan 8.150 nan 0.000 0.465 17 F N -1.312 118.582 119.950 -0.094 0.000 2.523 17 F HA 0.663 5.188 4.527 -0.002 0.000 0.329 17 F C 0.501 176.309 175.800 0.012 0.000 1.061 17 F CA -0.836 57.134 58.000 -0.051 0.000 0.967 17 F CB 1.813 40.767 39.000 -0.077 0.000 1.218 17 F HN -0.187 nan 8.300 nan 0.000 0.480 18 S N 0.156 116.008 115.700 0.253 0.000 2.595 18 S HA 0.948 5.417 4.470 -0.001 0.000 0.281 18 S C -1.217 173.515 174.600 0.220 0.000 1.117 18 S CA -0.788 57.515 58.200 0.172 0.000 0.873 18 S CB 2.180 65.453 63.200 0.121 0.000 1.108 18 S HN 0.872 nan 8.310 nan 0.000 0.477 19 A N 1.411 124.296 122.820 0.109 0.000 2.594 19 A HA 0.741 5.060 4.320 -0.001 0.000 0.295 19 A C -1.278 176.450 177.584 0.239 0.000 1.071 19 A CA -0.891 51.206 52.037 0.100 0.000 0.685 19 A CB 1.206 19.997 19.000 -0.348 0.000 1.285 19 A HN 0.710 nan 8.150 nan 0.000 0.405 20 R N 1.194 121.871 120.500 0.296 0.000 2.308 20 R HA 0.441 4.780 4.340 -0.001 0.000 0.305 20 R C -2.605 173.918 176.300 0.372 0.000 1.053 20 R CA -1.551 54.719 56.100 0.283 0.000 0.957 20 R CB 0.717 31.130 30.300 0.187 0.000 1.022 20 R HN 0.411 nan 8.270 nan 0.000 0.461 21 P HA -0.098 nan 4.420 nan 0.000 0.268 21 P C 0.601 177.909 177.300 0.013 0.000 1.208 21 P CA -0.155 62.954 63.100 0.015 0.000 0.777 21 P CB 0.529 32.203 31.700 -0.044 0.000 0.875 22 L N 3.723 124.905 121.223 -0.067 0.000 2.081 22 L HA -0.240 4.099 4.340 -0.001 0.000 0.212 22 L C 2.016 178.880 176.870 -0.009 0.000 1.080 22 L CA 2.433 57.258 54.840 -0.025 0.000 0.754 22 L CB -1.410 40.612 42.059 -0.062 0.000 0.893 22 L HN 0.434 nan 8.230 nan 0.000 0.433 23 A N -1.205 121.598 122.820 -0.029 0.000 2.168 23 A HA 0.426 4.745 4.320 -0.001 0.000 0.215 23 A C 1.303 178.890 177.584 0.006 0.000 1.152 23 A CA 0.867 52.895 52.037 -0.015 0.000 0.716 23 A CB -1.095 17.887 19.000 -0.029 0.000 0.794 23 A HN 0.857 nan 8.150 nan 0.000 0.465 24 G N -3.142 105.671 108.800 0.021 0.000 2.631 24 G HA2 0.457 4.416 3.960 -0.001 0.000 0.504 24 G HA3 0.457 4.416 3.960 -0.001 0.000 0.504 24 G C 0.722 175.645 174.900 0.039 0.000 1.306 24 G CA 0.026 45.149 45.100 0.038 0.000 0.897 24 G HN 2.442 nan 8.290 nan 0.000 0.520 25 G N -1.886 106.940 108.800 0.044 0.000 2.482 25 G HA2 0.519 4.478 3.960 -0.001 0.000 0.214 25 G HA3 0.519 4.478 3.960 -0.001 0.000 0.214 25 G C 0.346 175.279 174.900 0.056 0.000 1.271 25 G CA 1.268 46.392 45.100 0.041 0.000 0.944 25 G HN 2.781 nan 8.290 nan 0.000 0.568 26 E N 1.382 121.613 120.200 0.053 0.000 2.344 26 E HA 0.601 4.950 4.350 -0.001 0.000 0.270 26 E C -1.796 174.856 176.600 0.087 0.000 1.021 26 E CA -0.685 55.751 56.400 0.060 0.000 0.887 26 E CB -0.369 29.359 29.700 0.046 0.000 0.997 26 E HN 0.666 nan 8.360 nan 0.000 0.429 27 P HA 0.066 nan 4.420 nan 0.000 0.263 27 P C -0.626 176.752 177.300 0.130 0.000 1.175 27 P CA -0.235 62.943 63.100 0.129 0.000 0.761 27 P CB 0.768 32.533 31.700 0.109 0.000 0.794 28 V N 3.235 123.260 119.914 0.184 0.000 2.383 28 V HA 0.203 4.322 4.120 -0.001 0.000 0.275 28 V C 0.705 176.891 176.094 0.154 0.000 1.036 28 V CA -0.225 62.184 62.300 0.181 0.000 0.889 28 V CB 1.219 33.214 31.823 0.286 0.000 0.985 28 V HN 0.582 nan 8.190 nan 0.000 0.459 29 S N 4.236 119.998 115.700 0.105 0.000 2.545 29 S HA 0.299 4.768 4.470 -0.001 0.000 0.275 29 S C 0.851 175.513 174.600 0.104 0.000 1.299 29 S CA -0.630 57.621 58.200 0.084 0.000 1.048 29 S CB 0.807 64.029 63.200 0.035 0.000 0.938 29 S HN 0.535 nan 8.310 nan 0.000 0.496 30 L N 5.353 126.659 121.223 0.139 0.000 2.362 30 L HA 0.163 4.502 4.340 -0.001 0.000 0.219 30 L C 2.535 179.509 176.870 0.172 0.000 1.134 30 L CA 1.557 56.521 54.840 0.206 0.000 0.807 30 L CB -0.927 41.289 42.059 0.262 0.000 0.927 30 L HN 0.933 nan 8.230 nan 0.000 0.447 31 G N -1.165 107.659 108.800 0.040 0.000 2.470 31 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.220 31 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.220 31 G C 1.683 176.392 174.900 -0.318 0.000 1.121 31 G CA 0.951 45.891 45.100 -0.267 0.000 0.766 31 G HN 0.529 nan 8.290 nan 0.000 0.553 32 S N -0.056 115.569 115.700 -0.126 0.000 2.555 32 S HA 0.150 4.619 4.470 -0.001 0.000 0.230 32 S C 1.713 176.262 174.600 -0.085 0.000 0.978 32 S CA 0.248 58.395 58.200 -0.090 0.000 0.934 32 S CB -0.141 63.051 63.200 -0.014 0.000 0.766 32 S HN 0.277 nan 8.310 nan 0.000 0.533 33 L N 0.836 122.005 121.223 -0.089 0.000 2.741 33 L HA 0.344 4.683 4.340 -0.001 0.000 0.237 33 L C 1.097 177.946 176.870 -0.034 0.000 1.178 33 L CA -0.460 54.384 54.840 0.006 0.000 0.973 33 L CB -0.176 41.969 42.059 0.143 0.000 1.255 33 L HN 0.195 nan 8.230 nan 0.000 0.498 34 R N 0.829 121.163 120.500 -0.277 0.000 2.585 34 R HA 0.189 4.528 4.340 -0.001 0.000 0.275 34 R C 1.209 177.502 176.300 -0.012 0.000 1.018 34 R CA 1.297 57.266 56.100 -0.217 0.000 1.072 34 R CB 0.326 30.419 30.300 -0.344 0.000 0.953 34 R HN 0.328 nan 8.270 nan 0.000 0.419 35 G N 2.856 111.704 108.800 0.081 0.000 2.234 35 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.235 35 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.235 35 G C -0.373 174.574 174.900 0.079 0.000 0.997 35 G CA -0.067 45.073 45.100 0.066 0.000 0.623 35 G HN 0.505 nan 8.290 nan 0.000 0.514 36 K N 0.749 121.209 120.400 0.101 0.000 2.118 36 K HA 0.654 4.973 4.320 -0.001 0.000 0.267 36 K C 0.274 176.943 176.600 0.116 0.000 0.991 36 K CA -0.607 55.739 56.287 0.099 0.000 0.916 36 K CB 2.259 34.821 32.500 0.102 0.000 1.041 36 K HN 0.127 nan 8.250 nan 0.000 0.455 37 V N 3.952 123.921 119.914 0.092 0.000 2.498 37 V HA 0.270 4.389 4.120 -0.001 0.000 0.279 37 V C 0.265 176.417 176.094 0.097 0.000 1.048 37 V CA -0.630 61.724 62.300 0.089 0.000 0.967 37 V CB 0.644 32.508 31.823 0.068 0.000 0.988 37 V HN 0.451 nan 8.190 nan 0.000 0.473 38 L N 5.643 126.930 121.223 0.106 0.000 2.329 38 L HA 0.598 4.937 4.340 -0.001 0.000 0.279 38 L C -0.720 176.216 176.870 0.110 0.000 1.014 38 L CA -0.725 54.187 54.840 0.119 0.000 0.814 38 L CB 1.728 43.873 42.059 0.143 0.000 1.257 38 L HN 0.441 nan 8.230 nan 0.000 0.424 39 L N 4.787 126.069 121.223 0.099 0.000 2.316 39 L HA 0.568 4.907 4.340 -0.001 0.000 0.280 39 L C -0.720 176.231 176.870 0.136 0.000 1.006 39 L CA 0.071 54.966 54.840 0.092 0.000 0.836 39 L CB 1.066 43.135 42.059 0.017 0.000 1.221 39 L HN 0.404 nan 8.230 nan 0.000 0.418 40 I N 4.751 125.448 120.570 0.212 0.000 2.354 40 I HA 0.434 4.603 4.170 -0.001 0.000 0.292 40 I C -0.293 176.051 176.117 0.377 0.000 0.989 40 I CA -0.390 61.092 61.300 0.304 0.000 1.188 40 I CB 1.408 39.524 38.000 0.194 0.000 1.342 40 I HN 0.577 nan 8.210 nan 0.000 0.457 41 E N 5.452 125.889 120.200 0.394 0.000 2.293 41 E HA 0.264 4.614 4.350 -0.001 0.000 0.270 41 E C -1.218 175.604 176.600 0.369 0.000 0.879 41 E CA -1.003 55.605 56.400 0.348 0.000 0.756 41 E CB 2.095 31.926 29.700 0.218 0.000 1.208 41 E HN 0.548 nan 8.360 nan 0.000 0.428 42 N N 1.345 120.174 118.700 0.216 0.000 2.488 42 N HA 0.206 4.945 4.740 -0.001 0.000 0.274 42 N C -0.127 175.170 175.510 -0.355 0.000 1.111 42 N CA -0.288 52.741 53.050 -0.035 0.000 0.974 42 N CB 1.511 39.874 38.487 -0.208 0.000 1.089 42 N HN 0.263 nan 8.380 nan 0.000 0.465 43 V N -1.694 118.002 119.914 -0.363 0.000 3.103 43 V HA 1.031 5.151 4.120 -0.001 0.000 0.318 43 V C -0.259 175.565 176.094 -0.450 0.000 1.114 43 V CA -1.077 60.776 62.300 -0.745 0.000 1.020 43 V CB 1.116 32.813 31.823 -0.210 0.000 1.085 43 V HN 1.066 nan 8.190 nan 0.000 0.446 44 A N 0.875 123.505 122.820 -0.316 0.000 2.594 44 A HA 0.741 5.060 4.320 -0.001 0.000 0.295 44 A C 0.193 177.954 177.584 0.295 0.000 1.071 44 A CA 0.110 52.160 52.037 0.022 0.000 0.685 44 A CB 1.449 20.418 19.000 -0.051 0.000 1.285 44 A HN 1.034 nan 8.150 nan 0.000 0.405 45 S N -0.048 115.773 115.700 0.202 0.000 2.503 45 S HA 0.200 4.669 4.470 -0.001 0.000 0.217 45 S C 0.466 175.151 174.600 0.141 0.000 0.999 45 S CA 0.607 58.910 58.200 0.171 0.000 0.914 45 S CB -0.172 63.080 63.200 0.087 0.000 0.782 45 S HN 0.500 nan 8.310 nan 0.000 0.520 46 L N 1.760 123.070 121.223 0.145 0.000 2.913 46 L HA 0.448 4.787 4.340 -0.001 0.000 0.283 46 L C 0.373 177.342 176.870 0.166 0.000 1.336 46 L CA -0.594 54.324 54.840 0.130 0.000 0.815 46 L CB 0.791 42.910 42.059 0.100 0.000 1.188 46 L HN 0.151 nan 8.230 nan 0.000 0.551 47 G N -1.263 107.671 108.800 0.224 0.000 2.471 47 G HA2 0.442 4.401 3.960 -0.001 0.000 0.332 47 G HA3 0.442 4.401 3.960 -0.001 0.000 0.332 47 G C 0.881 175.928 174.900 0.246 0.000 1.176 47 G CA -0.014 45.255 45.100 0.281 0.000 0.949 47 G HN 0.235 nan 8.290 nan 0.000 0.488 48 G N -0.909 108.055 108.800 0.273 0.000 2.470 48 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.220 48 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.220 48 G C 1.365 176.328 174.900 0.105 0.000 1.121 48 G CA 1.827 47.034 45.100 0.178 0.000 0.766 48 G HN 1.069 nan 8.290 nan 0.000 0.553 49 T N -3.593 111.027 114.554 0.110 0.000 3.129 49 T HA 0.207 4.556 4.350 -0.001 0.000 0.267 49 T C 1.889 176.396 174.700 -0.322 0.000 1.018 49 T CA 0.813 62.856 62.100 -0.094 0.000 0.903 49 T CB 0.217 69.009 68.868 -0.127 0.000 1.067 49 T HN -0.019 nan 8.240 nan 0.000 0.549 50 T N 2.244 116.765 114.554 -0.054 0.000 2.635 50 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 50 T C 1.978 176.651 174.700 -0.045 0.000 1.040 50 T CA 1.792 63.927 62.100 0.058 0.000 1.156 50 T CB -0.491 68.524 68.868 0.245 0.000 0.863 50 T HN 0.309 nan 8.240 nan 0.000 0.430 51 V N 1.089 120.950 119.914 -0.090 0.000 2.270 51 V HA -0.143 3.977 4.120 -0.001 0.000 0.245 51 V C 2.591 178.596 176.094 -0.150 0.000 1.043 51 V CA 1.814 64.026 62.300 -0.146 0.000 1.014 51 V CB -0.603 31.149 31.823 -0.118 0.000 0.645 51 V HN 0.341 nan 8.190 nan 0.000 0.447 52 R N -0.034 120.373 120.500 -0.156 0.000 2.083 52 R HA -0.192 4.147 4.340 -0.001 0.000 0.237 52 R C 2.119 178.303 176.300 -0.193 0.000 1.137 52 R CA 2.163 58.172 56.100 -0.152 0.000 0.951 52 R CB -0.347 29.866 30.300 -0.146 0.000 0.851 52 R HN 0.538 nan 8.270 nan 0.000 0.434 53 D N -0.865 119.317 120.400 -0.362 0.000 2.149 53 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 53 D C 1.757 177.931 176.300 -0.210 0.000 0.972 53 D CA 1.137 54.886 54.000 -0.418 0.000 0.835 53 D CB -0.188 40.043 40.800 -0.948 0.000 0.966 53 D HN 0.273 nan 8.370 nan 0.000 0.476 54 Y N 1.421 121.628 120.300 -0.154 0.000 2.200 54 Y HA -0.206 4.343 4.550 -0.001 0.000 0.290 54 Y C 2.834 178.831 175.900 0.162 0.000 1.137 54 Y CA 1.744 59.906 58.100 0.103 0.000 1.163 54 Y CB -0.608 37.830 38.460 -0.038 0.000 0.988 54 Y HN 0.051 nan 8.280 nan 0.000 0.518 55 T N -2.353 112.276 114.554 0.125 0.000 2.777 55 T HA -0.220 4.129 4.350 -0.001 0.000 0.266 55 T C 1.676 176.460 174.700 0.140 0.000 1.040 55 T CA 1.620 63.822 62.100 0.170 0.000 1.141 55 T CB -0.416 68.480 68.868 0.046 0.000 0.868 55 T HN 0.387 nan 8.240 nan 0.000 0.444 56 Q N 0.211 120.036 119.800 0.041 0.000 2.123 56 Q HA 0.135 4.474 4.340 -0.001 0.000 0.199 56 Q C 2.512 178.510 176.000 -0.004 0.000 0.966 56 Q CA 1.195 56.998 55.803 -0.000 0.000 0.845 56 Q CB -0.311 28.392 28.738 -0.058 0.000 0.907 56 Q HN 0.539 nan 8.270 nan 0.000 0.439 57 M N 0.374 119.960 119.600 -0.024 0.000 2.117 57 M HA -0.171 4.308 4.480 -0.001 0.000 0.262 57 M C 1.579 177.885 176.300 0.010 0.000 1.065 57 M CA 1.140 56.353 55.300 -0.146 0.000 1.114 57 M CB -0.255 32.071 32.600 -0.457 0.000 1.361 57 M HN 0.169 nan 8.290 nan 0.000 0.408 58 N N 0.396 119.257 118.700 0.269 0.000 2.104 58 N HA -0.191 4.548 4.740 -0.001 0.000 0.190 58 N C 1.530 177.135 175.510 0.158 0.000 1.024 58 N CA 1.306 54.545 53.050 0.314 0.000 0.853 58 N CB -0.255 38.450 38.487 0.363 0.000 1.008 58 N HN 0.417 nan 8.380 nan 0.000 0.424 59 E N 0.332 120.601 120.200 0.114 0.000 2.072 59 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 59 E C 1.855 178.479 176.600 0.040 0.000 0.985 59 E CA 0.693 57.133 56.400 0.066 0.000 0.801 59 E CB -0.063 29.665 29.700 0.046 0.000 0.750 59 E HN 0.288 nan 8.360 nan 0.000 0.452 60 L N 0.547 121.781 121.223 0.018 0.000 2.046 60 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 60 L C 2.830 179.710 176.870 0.017 0.000 1.077 60 L CA 1.248 56.088 54.840 0.001 0.000 0.747 60 L CB -0.408 41.632 42.059 -0.031 0.000 0.896 60 L HN 0.228 nan 8.230 nan 0.000 0.432 61 Q N 0.539 120.359 119.800 0.032 0.000 2.084 61 Q HA -0.234 4.105 4.340 -0.001 0.000 0.202 61 Q C 2.228 178.265 176.000 0.062 0.000 0.978 61 Q CA 1.692 57.531 55.803 0.061 0.000 0.844 61 Q CB -0.144 28.674 28.738 0.132 0.000 0.898 61 Q HN 0.256 nan 8.270 nan 0.000 0.426 62 R N -0.699 119.839 120.500 0.062 0.000 2.066 62 R HA -0.037 4.302 4.340 -0.001 0.000 0.232 62 R C 2.190 178.510 176.300 0.033 0.000 1.131 62 R CA 1.429 57.557 56.100 0.046 0.000 0.955 62 R CB -0.002 30.325 30.300 0.045 0.000 0.851 62 R HN 0.173 nan 8.270 nan 0.000 0.432 63 R N -0.293 120.225 120.500 0.029 0.000 2.100 63 R HA 0.056 4.395 4.340 -0.001 0.000 0.220 63 R C 2.005 178.317 176.300 0.021 0.000 1.091 63 R CA 0.952 57.065 56.100 0.022 0.000 0.986 63 R CB 0.087 30.398 30.300 0.018 0.000 0.888 63 R HN 0.277 nan 8.270 nan 0.000 0.444 64 L N -0.819 120.417 121.223 0.022 0.000 2.616 64 L HA 0.222 4.561 4.340 -0.001 0.000 0.229 64 L C 2.173 179.060 176.870 0.028 0.000 1.110 64 L CA 0.002 54.856 54.840 0.023 0.000 0.884 64 L CB 0.082 42.152 42.059 0.019 0.000 1.115 64 L HN 0.250 nan 8.230 nan 0.000 0.481 65 G N 2.041 110.861 108.800 0.033 0.000 2.491 65 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 65 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 65 G C -0.656 174.264 174.900 0.033 0.000 1.180 65 G CA 0.828 45.951 45.100 0.039 0.000 0.774 65 G HN 0.296 nan 8.290 nan 0.000 0.562 66 P HA -0.007 nan 4.420 nan 0.000 0.223 66 P C 1.569 178.883 177.300 0.023 0.000 1.144 66 P CA 0.823 63.937 63.100 0.023 0.000 0.783 66 P CB 0.072 31.783 31.700 0.019 0.000 0.771 67 R N -2.049 118.466 120.500 0.025 0.000 2.334 67 R HA 0.352 4.691 4.340 -0.001 0.000 0.216 67 R C 1.056 177.374 176.300 0.030 0.000 0.905 67 R CA 0.674 56.788 56.100 0.025 0.000 1.064 67 R CB 0.108 30.422 30.300 0.023 0.000 1.046 67 R HN 0.175 nan 8.270 nan 0.000 0.508 68 G N 0.735 109.555 108.800 0.035 0.000 2.227 68 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.168 68 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.168 68 G C -0.459 174.472 174.900 0.051 0.000 1.006 68 G CA -0.698 44.427 45.100 0.042 0.000 0.684 68 G HN 0.127 nan 8.290 nan 0.000 0.489 69 L N 1.944 123.195 121.223 0.047 0.000 2.331 69 L HA 0.751 5.090 4.340 -0.001 0.000 0.278 69 L C -0.024 176.883 176.870 0.061 0.000 1.106 69 L CA -0.622 54.249 54.840 0.051 0.000 0.824 69 L CB 1.654 43.735 42.059 0.036 0.000 1.142 69 L HN 0.068 nan 8.230 nan 0.000 0.443 70 V N 6.004 125.963 119.914 0.076 0.000 2.444 70 V HA 0.420 4.539 4.120 -0.001 0.000 0.294 70 V C -0.375 175.773 176.094 0.090 0.000 1.022 70 V CA -0.751 61.605 62.300 0.094 0.000 0.850 70 V CB 1.831 33.724 31.823 0.118 0.000 0.992 70 V HN 0.536 nan 8.190 nan 0.000 0.426 71 V N 6.688 126.643 119.914 0.067 0.000 2.439 71 V HA 0.513 4.632 4.120 -0.001 0.000 0.282 71 V C -0.177 175.982 176.094 0.108 0.000 1.039 71 V CA -0.393 61.897 62.300 -0.017 0.000 0.913 71 V CB 1.506 33.159 31.823 -0.283 0.000 0.983 71 V HN 0.630 nan 8.190 nan 0.000 0.460 72 L N 4.316 125.633 121.223 0.158 0.000 2.406 72 L HA 0.756 5.095 4.340 -0.001 0.000 0.272 72 L C 0.345 177.399 176.870 0.308 0.000 0.980 72 L CA -0.388 54.636 54.840 0.306 0.000 0.831 72 L CB 2.035 44.376 42.059 0.470 0.000 1.253 72 L HN 0.758 nan 8.230 nan 0.000 0.406 73 G N 1.988 110.952 108.800 0.273 0.000 2.416 73 G HA2 0.689 4.649 3.960 -0.001 0.000 0.324 73 G HA3 0.689 4.649 3.960 -0.001 0.000 0.324 73 G C -1.338 173.602 174.900 0.067 0.000 1.194 73 G CA -0.251 45.019 45.100 0.283 0.000 0.922 73 G HN 0.331 nan 8.290 nan 0.000 0.467 74 F N 2.685 122.789 119.950 0.257 0.000 2.434 74 F HA 0.340 4.867 4.527 0.000 0.000 0.367 74 F C -2.074 173.742 175.800 0.026 0.000 1.093 74 F CA -2.062 56.048 58.000 0.184 0.000 1.085 74 F CB 2.549 41.657 39.000 0.179 0.000 1.322 74 F HN 0.198 nan 8.300 nan 0.000 0.452 75 P HA 0.022 nan 4.420 nan 0.000 0.266 75 P C -0.720 176.587 177.300 0.011 0.000 1.195 75 P CA -0.031 63.108 63.100 0.066 0.000 0.768 75 P CB 0.745 32.496 31.700 0.084 0.000 0.838 76 C N 3.746 123.014 119.300 -0.053 0.000 2.811 76 C HA 0.407 4.866 4.460 -0.001 0.000 0.352 76 C C 0.567 175.483 174.990 -0.123 0.000 1.098 76 C CA -0.395 58.559 59.018 -0.107 0.000 1.295 76 C CB 0.716 28.364 27.740 -0.153 0.000 1.758 76 C HN 0.541 nan 8.230 nan 0.000 0.488 77 N N 1.871 120.478 118.700 -0.154 0.000 2.279 77 N HA 0.187 4.926 4.740 -0.001 0.000 0.226 77 N C 1.072 176.396 175.510 -0.310 0.000 1.126 77 N CA 0.207 53.169 53.050 -0.148 0.000 0.846 77 N CB 0.182 38.645 38.487 -0.041 0.000 1.050 77 N HN 0.828 nan 8.380 nan 0.000 0.502 78 Q N -0.858 118.589 119.800 -0.588 0.000 2.403 78 Q HA 0.134 4.474 4.340 -0.001 0.000 0.203 78 Q C -0.687 174.683 176.000 -1.050 0.000 0.932 78 Q CA 0.479 55.761 55.803 -0.868 0.000 0.945 78 Q CB 0.335 28.379 28.738 -1.156 0.000 1.045 78 Q HN 0.276 nan 8.270 nan 0.000 0.511 79 F N 0.025 119.752 119.950 -0.372 0.000 2.443 79 F HA 0.395 4.921 4.527 -0.002 0.000 0.369 79 F C 0.852 176.227 175.800 -0.707 0.000 1.090 79 F CA -0.835 56.758 58.000 -0.678 0.000 1.129 79 F CB 1.255 39.555 39.000 -1.167 0.000 1.367 79 F HN 0.020 nan 8.300 nan 0.000 0.465 80 G N 1.588 110.308 108.800 -0.132 0.000 2.179 80 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.257 80 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.257 80 G C 0.106 175.067 174.900 0.102 0.000 1.010 80 G CA 0.257 45.430 45.100 0.122 0.000 0.736 80 G HN 0.993 nan 8.290 nan 0.000 0.513 81 H N -1.788 117.269 119.070 -0.022 0.000 2.604 81 H HA -0.184 4.371 4.556 -0.002 0.000 0.321 81 H C 1.461 176.781 175.328 -0.014 0.000 1.132 81 H CA 1.392 57.424 56.048 -0.028 0.000 1.129 81 H CB -1.192 28.572 29.762 0.003 0.000 1.526 81 H HN 0.696 nan 8.280 nan 0.000 0.415 82 Q N 0.046 119.862 119.800 0.026 0.000 2.320 82 Q HA 0.045 4.384 4.340 -0.001 0.000 0.201 82 Q C 0.523 176.549 176.000 0.043 0.000 0.910 82 Q CA 0.303 56.132 55.803 0.044 0.000 0.946 82 Q CB 0.619 29.369 28.738 0.019 0.000 1.062 82 Q HN 0.408 nan 8.270 nan 0.000 0.503 83 E N 0.090 120.308 120.200 0.029 0.000 4.052 83 E HA 0.138 4.487 4.350 -0.001 0.000 0.219 83 E C 0.013 176.639 176.600 0.043 0.000 1.166 83 E CA -0.043 56.378 56.400 0.035 0.000 1.338 83 E CB -0.139 29.567 29.700 0.011 0.000 1.212 83 E HN 0.041 nan 8.360 nan 0.000 0.432 84 N N 0.467 119.200 118.700 0.056 0.000 2.409 84 N HA 0.027 4.766 4.740 -0.001 0.000 0.179 84 N C 0.375 175.907 175.510 0.035 0.000 1.032 84 N CA 0.662 53.741 53.050 0.048 0.000 0.898 84 N CB 0.140 38.651 38.487 0.040 0.000 0.971 84 N HN 0.402 nan 8.380 nan 0.000 0.441 85 A N 1.394 124.236 122.820 0.038 0.000 2.466 85 A HA 0.109 4.428 4.320 -0.001 0.000 0.238 85 A C 0.516 178.119 177.584 0.032 0.000 1.074 85 A CA -0.037 52.020 52.037 0.033 0.000 0.774 85 A CB 0.393 19.416 19.000 0.038 0.000 1.015 85 A HN 0.135 nan 8.150 nan 0.000 0.498 86 K N 1.009 121.425 120.400 0.027 0.000 2.180 86 K HA 0.056 4.375 4.320 -0.001 0.000 0.251 86 K C 0.693 177.310 176.600 0.030 0.000 1.014 86 K CA -0.539 55.764 56.287 0.027 0.000 0.913 86 K CB 0.283 32.796 32.500 0.022 0.000 1.008 86 K HN 0.685 nan 8.250 nan 0.000 0.490 87 N N 2.187 120.906 118.700 0.032 0.000 2.091 87 N HA -0.211 4.528 4.740 -0.001 0.000 0.193 87 N C 1.299 176.822 175.510 0.023 0.000 1.021 87 N CA 1.508 54.577 53.050 0.032 0.000 0.862 87 N CB -0.093 38.415 38.487 0.036 0.000 1.018 87 N HN 0.621 nan 8.380 nan 0.000 0.429 88 E N 0.702 120.915 120.200 0.020 0.000 2.478 88 E HA -0.100 4.249 4.350 -0.001 0.000 0.198 88 E C 0.614 177.226 176.600 0.019 0.000 1.046 88 E CA 0.790 57.200 56.400 0.016 0.000 0.870 88 E CB -0.150 29.558 29.700 0.014 0.000 0.818 88 E HN 0.498 nan 8.360 nan 0.000 0.527 89 E N 0.261 120.476 120.200 0.024 0.000 2.447 89 E HA 0.190 4.539 4.350 -0.001 0.000 0.204 89 E C 2.017 178.639 176.600 0.036 0.000 0.977 89 E CA -0.173 56.245 56.400 0.031 0.000 0.950 89 E CB 0.214 29.931 29.700 0.028 0.000 0.975 89 E HN 0.190 nan 8.360 nan 0.000 0.496 90 I N 1.211 121.799 120.570 0.030 0.000 2.179 90 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 90 I C 2.205 178.329 176.117 0.012 0.000 1.088 90 I CA 1.199 62.517 61.300 0.029 0.000 1.357 90 I CB -0.123 37.901 38.000 0.039 0.000 1.051 90 I HN 0.147 nan 8.210 nan 0.000 0.409 91 L N 0.371 121.594 121.223 0.000 0.000 2.083 91 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 91 L C 2.260 179.133 176.870 0.006 0.000 1.083 91 L CA 1.159 55.985 54.840 -0.025 0.000 0.752 91 L CB -0.756 41.277 42.059 -0.043 0.000 0.899 91 L HN 0.334 nan 8.230 nan 0.000 0.433 92 N N -0.659 118.082 118.700 0.069 0.000 2.166 92 N HA -0.173 4.566 4.740 -0.001 0.000 0.186 92 N C 2.085 177.706 175.510 0.184 0.000 1.019 92 N CA 1.460 54.626 53.050 0.193 0.000 0.856 92 N CB -0.249 38.352 38.487 0.191 0.000 0.993 92 N HN 0.133 nan 8.380 nan 0.000 0.426 93 S N 0.503 116.258 115.700 0.093 0.000 2.368 93 S HA 0.054 4.523 4.470 -0.001 0.000 0.225 93 S C 1.969 176.586 174.600 0.027 0.000 1.030 93 S CA 0.627 58.869 58.200 0.070 0.000 0.999 93 S CB -0.163 63.064 63.200 0.045 0.000 0.844 93 S HN 0.211 nan 8.310 nan 0.000 0.459 94 L N 0.887 122.097 121.223 -0.022 0.000 2.093 94 L HA -0.052 4.287 4.340 -0.001 0.000 0.208 94 L C 2.645 179.511 176.870 -0.006 0.000 1.085 94 L CA 1.477 56.279 54.840 -0.065 0.000 0.755 94 L CB -0.396 41.600 42.059 -0.104 0.000 0.904 94 L HN 0.302 nan 8.230 nan 0.000 0.435 95 K N -0.654 119.698 120.400 -0.079 0.000 2.116 95 K HA -0.139 4.180 4.320 -0.001 0.000 0.203 95 K C 1.605 177.981 176.600 -0.372 0.000 1.052 95 K CA 1.381 57.496 56.287 -0.287 0.000 0.952 95 K CB 0.105 32.266 32.500 -0.566 0.000 0.729 95 K HN 0.195 nan 8.250 nan 0.000 0.446 96 Y N -1.352 118.958 120.300 0.016 0.000 2.444 96 Y HA 0.128 4.676 4.550 -0.004 0.000 0.252 96 Y C 1.429 177.333 175.900 0.007 0.000 1.091 96 Y CA -0.303 57.804 58.100 0.011 0.000 1.276 96 Y CB 0.950 39.413 38.460 0.004 0.000 1.170 96 Y HN -0.164 nan 8.280 nan 0.000 0.517 97 V N -0.805 119.185 119.914 0.128 0.000 2.939 97 V HA 0.266 4.385 4.120 -0.001 0.000 0.228 97 V C 0.233 176.344 176.094 0.028 0.000 1.162 97 V CA 0.109 62.454 62.300 0.075 0.000 1.222 97 V CB 0.519 32.383 31.823 0.068 0.000 1.053 97 V HN -0.006 nan 8.190 nan 0.000 0.504 98 R N 0.284 120.781 120.500 -0.005 0.000 2.510 98 R HA 0.303 4.642 4.340 -0.001 0.000 0.287 98 R C -2.618 173.598 176.300 -0.141 0.000 1.084 98 R CA -1.401 54.669 56.100 -0.049 0.000 0.934 98 R CB 2.533 32.825 30.300 -0.014 0.000 1.201 98 R HN 0.097 nan 8.270 nan 0.000 0.431 99 P HA -0.027 nan 4.420 nan 0.000 0.221 99 P C 0.455 177.706 177.300 -0.081 0.000 1.145 99 P CA 1.491 64.461 63.100 -0.216 0.000 0.795 99 P CB 0.204 31.633 31.700 -0.451 0.000 0.775 100 G N -1.360 107.417 108.800 -0.040 0.000 2.697 100 G HA2 0.031 3.990 3.960 -0.001 0.000 0.240 100 G HA3 0.031 3.990 3.960 -0.001 0.000 0.240 100 G C 0.738 175.645 174.900 0.013 0.000 1.346 100 G CA 0.011 45.111 45.100 0.000 0.000 0.887 100 G HN 0.683 nan 8.290 nan 0.000 0.569 101 G N -1.639 107.166 108.800 0.009 0.000 2.187 101 G HA2 0.351 4.311 3.960 -0.001 0.000 0.261 101 G HA3 0.351 4.311 3.960 -0.001 0.000 0.261 101 G C 1.882 176.773 174.900 -0.015 0.000 1.000 101 G CA 1.004 46.111 45.100 0.012 0.000 0.718 101 G HN 3.139 nan 8.290 nan 0.000 0.519 102 G N -1.763 106.981 108.800 -0.093 0.000 2.157 102 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.239 102 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.239 102 G C 0.419 175.248 174.900 -0.119 0.000 0.982 102 G CA 0.250 45.256 45.100 -0.156 0.000 0.650 102 G HN 1.854 nan 8.290 nan 0.000 0.527 103 F N 2.290 122.137 119.950 -0.172 0.000 2.608 103 F HA 0.472 4.998 4.527 -0.001 0.000 0.380 103 F C 0.551 176.249 175.800 -0.170 0.000 1.083 103 F CA 0.487 58.404 58.000 -0.138 0.000 1.266 103 F CB 0.501 39.429 39.000 -0.121 0.000 1.076 103 F HN 0.250 nan 8.300 nan 0.000 0.574 104 E N 7.297 126.892 120.200 -1.007 0.000 2.256 104 E HA 0.292 4.641 4.350 -0.001 0.000 0.268 104 E C -2.541 173.451 176.600 -1.013 0.000 0.877 104 E CA -2.299 53.649 56.400 -0.753 0.000 0.757 104 E CB 1.603 31.048 29.700 -0.424 0.000 1.183 104 E HN 0.329 nan 8.360 nan 0.000 0.418 105 P HA -0.003 nan 4.420 nan 0.000 0.268 105 P C -0.108 176.933 177.300 -0.431 0.000 1.205 105 P CA -0.128 62.674 63.100 -0.497 0.000 0.771 105 P CB 0.473 31.803 31.700 -0.617 0.000 0.858 106 N N 1.542 120.109 118.700 -0.222 0.000 2.214 106 N HA 0.096 4.835 4.740 -0.001 0.000 0.214 106 N C -0.417 175.112 175.510 0.030 0.000 1.132 106 N CA -0.358 52.643 53.050 -0.083 0.000 0.856 106 N CB -0.505 37.987 38.487 0.007 0.000 1.020 106 N HN 0.353 nan 8.380 nan 0.000 0.509 107 F N -2.543 117.403 119.950 -0.007 0.000 2.640 107 F HA 0.668 5.196 4.527 0.002 0.000 0.324 107 F C 0.056 175.817 175.800 -0.064 0.000 1.077 107 F CA -2.036 55.956 58.000 -0.013 0.000 0.965 107 F CB 0.714 39.730 39.000 0.026 0.000 1.351 107 F HN -0.184 nan 8.300 nan 0.000 0.487 108 M N 2.658 122.300 119.600 0.070 0.000 2.217 108 M HA 0.428 4.907 4.480 -0.001 0.000 0.352 108 M C -1.695 174.437 176.300 -0.281 0.000 1.376 108 M CA 0.049 55.221 55.300 -0.214 0.000 1.107 108 M CB 0.076 32.502 32.600 -0.290 0.000 1.723 108 M HN 0.614 nan 8.290 nan 0.000 0.461 109 L N 5.673 126.640 121.223 -0.426 0.000 2.334 109 L HA 0.587 4.926 4.340 -0.001 0.000 0.276 109 L C -0.908 175.614 176.870 -0.580 0.000 1.014 109 L CA -0.631 53.996 54.840 -0.354 0.000 0.815 109 L CB 1.306 43.272 42.059 -0.155 0.000 1.268 109 L HN 0.631 nan 8.230 nan 0.000 0.428 110 F N -0.022 119.775 119.950 -0.255 0.000 2.518 110 F HA 0.362 4.889 4.527 -0.001 0.000 0.338 110 F C 0.792 176.550 175.800 -0.069 0.000 1.065 110 F CA -0.775 57.103 58.000 -0.204 0.000 1.012 110 F CB 0.722 39.481 39.000 -0.401 0.000 1.297 110 F HN 0.388 nan 8.300 nan 0.000 0.489 111 E N 0.639 120.966 120.200 0.213 0.000 2.418 111 E HA -0.006 4.343 4.350 -0.001 0.000 0.261 111 E C -0.235 176.459 176.600 0.158 0.000 1.070 111 E CA -0.211 56.278 56.400 0.149 0.000 0.931 111 E CB 0.520 30.308 29.700 0.147 0.000 0.954 111 E HN 0.322 nan 8.360 nan 0.000 0.439 112 K N 1.623 122.088 120.400 0.108 0.000 2.489 112 K HA -0.003 4.316 4.320 -0.001 0.000 0.278 112 K C -0.431 176.225 176.600 0.092 0.000 1.000 112 K CA 0.048 56.386 56.287 0.085 0.000 1.012 112 K CB 0.046 32.576 32.500 0.051 0.000 0.903 112 K HN 0.637 nan 8.250 nan 0.000 0.485 113 C N 0.808 120.145 119.300 0.062 0.000 3.340 113 C HA 0.535 4.994 4.460 -0.001 0.000 0.333 113 C C -0.930 174.019 174.990 -0.068 0.000 1.464 113 C CA -1.132 57.913 59.018 0.046 0.000 1.337 113 C CB 1.109 28.930 27.740 0.135 0.000 1.740 113 C HN 0.834 nan 8.230 nan 0.000 0.450 114 E N 0.259 120.410 120.200 -0.082 0.000 2.231 114 E HA 0.456 4.805 4.350 -0.001 0.000 0.277 114 E C 0.625 177.075 176.600 -0.250 0.000 0.999 114 E CA -0.393 55.898 56.400 -0.183 0.000 0.827 114 E CB 2.050 31.670 29.700 -0.133 0.000 1.101 114 E HN 0.754 nan 8.360 nan 0.000 0.393 115 V N -0.691 118.991 119.914 -0.387 0.000 3.523 115 V HA 0.239 4.359 4.120 -0.001 0.000 0.255 115 V C 0.207 176.128 176.094 -0.288 0.000 1.226 115 V CA 0.177 62.218 62.300 -0.432 0.000 1.092 115 V CB 0.154 31.563 31.823 -0.689 0.000 0.817 115 V HN 0.370 nan 8.190 nan 0.000 0.458 116 N N 0.648 119.095 118.700 -0.423 0.000 2.328 116 N HA 0.724 5.463 4.740 -0.001 0.000 0.299 116 N C 0.204 175.533 175.510 -0.302 0.000 1.179 116 N CA 0.798 53.536 53.050 -0.518 0.000 0.793 116 N CB 1.731 39.407 38.487 -1.353 0.000 1.366 116 N HN 0.707 nan 8.380 nan 0.000 0.493 117 G N -0.139 108.610 108.800 -0.085 0.000 2.796 117 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.571 117 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.571 117 G C 0.614 175.536 174.900 0.036 0.000 1.370 117 G CA 0.009 45.165 45.100 0.094 0.000 0.856 117 G HN 0.724 nan 8.290 nan 0.000 0.538 118 A N -0.678 122.174 122.820 0.054 0.000 2.070 118 A HA 0.344 4.663 4.320 -0.001 0.000 0.220 118 A C 2.583 180.171 177.584 0.008 0.000 1.159 118 A CA 2.402 54.456 52.037 0.029 0.000 0.656 118 A CB -0.543 18.477 19.000 0.033 0.000 0.800 118 A HN 2.327 nan 8.150 nan 0.000 0.453 119 G N -0.877 107.925 108.800 0.003 0.000 2.985 119 G HA2 0.398 4.357 3.960 -0.001 0.000 0.209 119 G HA3 0.398 4.357 3.960 -0.001 0.000 0.209 119 G C 0.640 175.524 174.900 -0.027 0.000 1.165 119 G CA 0.470 45.564 45.100 -0.010 0.000 0.776 119 G HN 0.745 nan 8.290 nan 0.000 0.541 120 A N 0.663 123.459 122.820 -0.040 0.000 2.531 120 A HA 0.232 4.551 4.320 -0.001 0.000 0.236 120 A C 0.501 178.078 177.584 -0.011 0.000 1.062 120 A CA -0.357 51.653 52.037 -0.046 0.000 0.760 120 A CB -0.076 18.890 19.000 -0.057 0.000 0.995 120 A HN 0.441 nan 8.150 nan 0.000 0.501 121 H N 4.101 123.135 119.070 -0.059 0.000 3.001 121 H HA 0.029 4.584 4.556 -0.002 0.000 0.334 121 H C -1.466 173.794 175.328 -0.113 0.000 1.034 121 H CA -0.868 55.154 56.048 -0.043 0.000 1.420 121 H CB 0.973 30.737 29.762 0.004 0.000 1.405 121 H HN 0.361 nan 8.280 nan 0.000 0.593 122 P HA -0.193 nan 4.420 nan 0.000 0.219 122 P C 1.809 178.710 177.300 -0.665 0.000 1.146 122 P CA 0.609 63.524 63.100 -0.308 0.000 0.808 122 P CB 0.195 31.793 31.700 -0.170 0.000 0.779 123 L N -1.456 119.452 121.223 -0.524 0.000 2.083 123 L HA -0.077 4.262 4.340 -0.001 0.000 0.209 123 L C 2.211 178.618 176.870 -0.773 0.000 1.083 123 L CA 1.863 56.145 54.840 -0.929 0.000 0.752 123 L CB -1.305 40.346 42.059 -0.680 0.000 0.899 123 L HN -0.208 nan 8.230 nan 0.000 0.433 124 F N -0.545 119.137 119.950 -0.447 0.000 2.293 124 F HA 0.078 4.604 4.527 -0.002 0.000 0.297 124 F C 2.463 178.062 175.800 -0.334 0.000 1.089 124 F CA 0.913 58.642 58.000 -0.453 0.000 1.377 124 F CB -0.889 37.874 39.000 -0.394 0.000 1.051 124 F HN 0.154 nan 8.300 nan 0.000 0.511 125 A N -0.005 122.749 122.820 -0.109 0.000 1.908 125 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 125 A C 2.066 179.577 177.584 -0.121 0.000 1.181 125 A CA 1.664 53.646 52.037 -0.093 0.000 0.627 125 A CB -1.323 17.639 19.000 -0.064 0.000 0.818 125 A HN 0.429 nan 8.150 nan 0.000 0.445 126 F N 0.490 120.232 119.950 -0.347 0.000 2.113 126 F HA -0.086 4.440 4.527 -0.002 0.000 0.297 126 F C 1.868 177.507 175.800 -0.268 0.000 1.103 126 F CA 1.667 59.494 58.000 -0.288 0.000 1.248 126 F CB -0.372 38.379 39.000 -0.414 0.000 0.999 126 F HN 0.130 nan 8.300 nan 0.000 0.475 127 L N 0.147 121.014 121.223 -0.594 0.000 2.046 127 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 127 L C 2.686 179.315 176.870 -0.401 0.000 1.077 127 L CA 1.552 55.981 54.840 -0.685 0.000 0.747 127 L CB -0.667 40.750 42.059 -1.069 0.000 0.896 127 L HN 0.072 nan 8.230 nan 0.000 0.432 128 R N -0.107 120.235 120.500 -0.263 0.000 2.081 128 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 128 R C 2.200 178.440 176.300 -0.099 0.000 1.131 128 R CA 1.477 57.539 56.100 -0.064 0.000 0.960 128 R CB -0.231 30.057 30.300 -0.019 0.000 0.856 128 R HN 0.449 nan 8.270 nan 0.000 0.436 129 E N 0.067 120.165 120.200 -0.171 0.000 2.107 129 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 129 E C 1.986 178.464 176.600 -0.202 0.000 0.982 129 E CA 0.972 57.282 56.400 -0.150 0.000 0.809 129 E CB -0.014 29.613 29.700 -0.121 0.000 0.756 129 E HN 0.363 nan 8.360 nan 0.000 0.459 130 A N 0.826 123.427 122.820 -0.364 0.000 1.929 130 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 130 A C 1.291 178.758 177.584 -0.196 0.000 1.176 130 A CA 0.804 52.627 52.037 -0.355 0.000 0.628 130 A CB 0.053 18.671 19.000 -0.636 0.000 0.816 130 A HN 0.112 nan 8.150 nan 0.000 0.444 131 L N -0.229 120.909 121.223 -0.143 0.000 2.470 131 L HA 0.289 4.628 4.340 -0.001 0.000 0.253 131 L C -2.225 174.620 176.870 -0.042 0.000 1.163 131 L CA -1.419 53.375 54.840 -0.077 0.000 0.932 131 L CB 2.037 44.081 42.059 -0.026 0.000 1.213 131 L HN 0.062 nan 8.230 nan 0.000 0.485 132 P HA 0.042 nan 4.420 nan 0.000 0.237 132 P C 0.144 177.431 177.300 -0.022 0.000 1.178 132 P CA 0.499 63.581 63.100 -0.029 0.000 0.766 132 P CB 0.531 32.211 31.700 -0.033 0.000 0.876 133 A N -1.029 121.759 122.820 -0.052 0.000 2.574 133 A HA 0.616 4.935 4.320 -0.001 0.000 0.297 133 A C -3.077 174.433 177.584 -0.124 0.000 1.062 133 A CA -1.754 50.246 52.037 -0.062 0.000 0.686 133 A CB 0.461 19.433 19.000 -0.047 0.000 1.285 133 A HN -0.257 nan 8.150 nan 0.000 0.403 134 P HA 0.057 nan 4.420 nan 0.000 0.265 134 P C 1.149 178.316 177.300 -0.221 0.000 1.187 134 P CA 0.666 63.633 63.100 -0.220 0.000 0.766 134 P CB 0.807 32.414 31.700 -0.156 0.000 0.820 135 S N 1.486 116.981 115.700 -0.342 0.000 2.419 135 S HA -0.184 4.285 4.470 -0.001 0.000 0.233 135 S C 1.239 175.718 174.600 -0.200 0.000 1.016 135 S CA 1.475 59.493 58.200 -0.304 0.000 0.974 135 S CB -0.698 62.221 63.200 -0.468 0.000 0.786 135 S HN 0.602 nan 8.310 nan 0.000 0.492 136 D N 0.248 120.541 120.400 -0.178 0.000 2.354 136 D HA 0.064 4.703 4.640 -0.001 0.000 0.209 136 D C -0.111 176.190 176.300 0.002 0.000 1.015 136 D CA 0.214 54.194 54.000 -0.034 0.000 0.867 136 D CB -0.077 40.783 40.800 0.100 0.000 0.933 136 D HN 0.404 nan 8.370 nan 0.000 0.520 137 D N -0.036 120.346 120.400 -0.029 0.000 2.351 137 D HA 0.310 4.950 4.640 -0.001 0.000 0.235 137 D C 0.069 176.352 176.300 -0.029 0.000 1.331 137 D CA -0.540 53.453 54.000 -0.012 0.000 0.959 137 D CB 1.190 41.997 40.800 0.011 0.000 1.432 137 D HN -0.047 nan 8.370 nan 0.000 0.544 138 A N 2.049 124.851 122.820 -0.030 0.000 2.206 138 A HA 0.103 4.422 4.320 -0.001 0.000 0.211 138 A C 1.453 179.030 177.584 -0.013 0.000 1.158 138 A CA 1.061 53.079 52.037 -0.031 0.000 0.761 138 A CB 0.226 19.206 19.000 -0.033 0.000 0.801 138 A HN 0.479 nan 8.150 nan 0.000 0.473 139 T N -0.779 113.772 114.554 -0.004 0.000 3.058 139 T HA 0.424 4.773 4.350 -0.001 0.000 0.247 139 T C 1.035 175.743 174.700 0.014 0.000 0.987 139 T CA 0.435 62.538 62.100 0.004 0.000 1.062 139 T CB -0.062 68.807 68.868 0.001 0.000 1.048 139 T HN 0.442 nan 8.240 nan 0.000 0.468 140 A N 1.445 124.273 122.820 0.013 0.000 2.450 140 A HA 0.574 4.893 4.320 -0.001 0.000 0.255 140 A C 0.784 178.393 177.584 0.041 0.000 1.096 140 A CA -0.127 51.922 52.037 0.019 0.000 0.778 140 A CB 0.188 19.192 19.000 0.007 0.000 1.031 140 A HN 0.325 nan 8.150 nan 0.000 0.494 141 L N 1.784 123.043 121.223 0.060 0.000 2.588 141 L HA 0.643 4.982 4.340 -0.001 0.000 0.194 141 L C 0.071 177.025 176.870 0.141 0.000 1.070 141 L CA 0.999 55.907 54.840 0.115 0.000 0.852 141 L CB 0.195 42.333 42.059 0.132 0.000 1.199 141 L HN 0.709 nan 8.230 nan 0.000 0.486 142 M N -1.878 117.777 119.600 0.090 0.000 2.333 142 M HA 0.286 4.765 4.480 -0.001 0.000 0.286 142 M C 0.386 176.690 176.300 0.007 0.000 1.113 142 M CA 0.122 55.465 55.300 0.072 0.000 0.959 142 M CB 1.680 34.360 32.600 0.134 0.000 1.776 142 M HN -0.027 nan 8.290 nan 0.000 0.492 143 T N 0.170 114.697 114.554 -0.045 0.000 2.809 143 T HA 0.018 4.368 4.350 -0.001 0.000 0.260 143 T C -0.027 174.654 174.700 -0.032 0.000 1.039 143 T CA 1.246 63.317 62.100 -0.048 0.000 1.141 143 T CB -0.097 68.722 68.868 -0.080 0.000 0.869 143 T HN 0.677 nan 8.240 nan 0.000 0.437 144 D N 2.083 122.463 120.400 -0.033 0.000 2.396 144 D HA 0.170 4.809 4.640 -0.001 0.000 0.225 144 D C -1.544 174.756 176.300 0.001 0.000 1.121 144 D CA -2.630 51.363 54.000 -0.012 0.000 0.853 144 D CB 1.555 42.352 40.800 -0.005 0.000 1.043 144 D HN 0.061 nan 8.370 nan 0.000 0.500 145 P HA -0.129 nan 4.420 nan 0.000 0.222 145 P C 0.699 177.971 177.300 -0.047 0.000 1.147 145 P CA 0.734 63.815 63.100 -0.033 0.000 0.790 145 P CB 0.376 32.055 31.700 -0.035 0.000 0.780 146 K N -0.290 120.099 120.400 -0.018 0.000 2.362 146 K HA 0.009 4.328 4.320 -0.001 0.000 0.200 146 K C 1.908 178.507 176.600 -0.001 0.000 1.046 146 K CA 0.669 56.948 56.287 -0.013 0.000 0.952 146 K CB -0.366 32.142 32.500 0.013 0.000 0.753 146 K HN 0.254 nan 8.250 nan 0.000 0.466 147 L N 0.866 122.109 121.223 0.033 0.000 2.554 147 L HA 0.098 4.437 4.340 -0.001 0.000 0.226 147 L C 0.646 177.513 176.870 -0.005 0.000 1.137 147 L CA 0.074 54.979 54.840 0.109 0.000 0.863 147 L CB 0.093 42.325 42.059 0.288 0.000 0.985 147 L HN 0.078 nan 8.230 nan 0.000 0.451 148 I N 0.640 121.081 120.570 -0.216 0.000 2.294 148 I HA 0.021 4.190 4.170 -0.001 0.000 0.295 148 I C 0.970 176.688 176.117 -0.665 0.000 1.098 148 I CA 0.133 60.992 61.300 -0.735 0.000 1.277 148 I CB 0.724 38.343 38.000 -0.636 0.000 1.434 148 I HN 0.105 nan 8.210 nan 0.000 0.498 149 T N 0.302 114.472 114.554 -0.641 0.000 3.043 149 T HA 0.121 4.470 4.350 -0.001 0.000 0.272 149 T C -0.182 174.420 174.700 -0.163 0.000 0.990 149 T CA -0.622 61.307 62.100 -0.286 0.000 0.897 149 T CB -0.193 68.610 68.868 -0.108 0.000 1.111 149 T HN 0.548 nan 8.240 nan 0.000 0.529 150 W N 1.038 122.299 121.300 -0.065 0.000 2.367 150 W HA 0.834 5.493 4.660 -0.001 0.000 0.369 150 W C -0.333 176.167 176.519 -0.030 0.000 1.276 150 W CA -1.274 56.032 57.345 -0.065 0.000 1.415 150 W CB 0.642 30.045 29.460 -0.095 0.000 1.306 150 W HN 0.030 nan 8.180 nan 0.000 0.669 151 S N 1.656 117.500 115.700 0.240 0.000 2.543 151 S HA 0.545 5.014 4.470 -0.001 0.000 0.271 151 S C -2.626 172.066 174.600 0.153 0.000 1.148 151 S CA -1.236 57.042 58.200 0.131 0.000 0.914 151 S CB 0.926 64.154 63.200 0.046 0.000 1.096 151 S HN 0.391 nan 8.310 nan 0.000 0.471 152 P HA 0.360 nan 4.420 nan 0.000 0.274 152 P C -0.947 176.487 177.300 0.223 0.000 1.256 152 P CA -0.510 62.662 63.100 0.121 0.000 0.795 152 P CB 0.409 32.159 31.700 0.084 0.000 1.038 153 V N 0.662 120.667 119.914 0.152 0.000 2.427 153 V HA 0.314 4.433 4.120 -0.001 0.000 0.286 153 V C 0.298 176.503 176.094 0.184 0.000 1.034 153 V CA -0.142 62.295 62.300 0.229 0.000 0.893 153 V CB 1.040 32.889 31.823 0.044 0.000 0.982 153 V HN 0.679 nan 8.190 nan 0.000 0.452 154 C N 3.997 123.435 119.300 0.230 0.000 2.707 154 C HA 0.441 4.900 4.460 -0.001 0.000 0.313 154 C C 1.758 176.831 174.990 0.138 0.000 1.209 154 C CA -0.826 58.278 59.018 0.143 0.000 1.635 154 C CB 2.088 29.894 27.740 0.111 0.000 2.206 154 C HN 0.936 nan 8.230 nan 0.000 0.485 155 R N 1.395 121.949 120.500 0.090 0.000 2.193 155 R HA -0.125 4.214 4.340 -0.001 0.000 0.229 155 R C 0.919 177.264 176.300 0.075 0.000 1.110 155 R CA 1.639 57.784 56.100 0.076 0.000 0.988 155 R CB -0.198 30.129 30.300 0.046 0.000 0.871 155 R HN 0.831 nan 8.270 nan 0.000 0.458 156 N N 0.051 118.794 118.700 0.070 0.000 2.268 156 N HA -0.014 4.725 4.740 -0.001 0.000 0.204 156 N C -0.642 174.916 175.510 0.081 0.000 1.124 156 N CA -0.081 53.003 53.050 0.057 0.000 0.838 156 N CB 0.113 38.617 38.487 0.028 0.000 0.994 156 N HN -0.119 nan 8.380 nan 0.000 0.489 157 D N 0.526 120.996 120.400 0.116 0.000 2.423 157 D HA 0.014 4.653 4.640 -0.001 0.000 0.238 157 D C 0.076 176.436 176.300 0.100 0.000 1.142 157 D CA -0.134 53.931 54.000 0.107 0.000 0.884 157 D CB 1.330 42.269 40.800 0.232 0.000 1.199 157 D HN -0.130 nan 8.370 nan 0.000 0.438 158 V N 1.905 121.847 119.914 0.046 0.000 2.585 158 V HA 0.171 4.290 4.120 -0.001 0.000 0.296 158 V C 1.313 177.413 176.094 0.011 0.000 1.035 158 V CA 0.323 62.639 62.300 0.027 0.000 1.084 158 V CB 1.137 32.965 31.823 0.008 0.000 0.953 158 V HN 0.741 nan 8.190 nan 0.000 0.483 159 A N 5.193 128.002 122.820 -0.018 0.000 2.030 159 A HA 0.201 4.520 4.320 -0.001 0.000 0.215 159 A C 0.580 178.238 177.584 0.122 0.000 1.164 159 A CA 0.420 52.540 52.037 0.139 0.000 0.697 159 A CB 0.270 19.342 19.000 0.120 0.000 0.827 159 A HN 0.829 nan 8.150 nan 0.000 0.457 160 W N -0.780 120.072 121.300 -0.747 0.000 2.799 160 W HA 0.186 4.846 4.660 0.000 0.000 0.416 160 W C -1.617 174.248 176.519 -1.090 0.000 1.108 160 W CA -0.914 55.901 57.345 -0.883 0.000 1.169 160 W CB 0.228 29.549 29.460 -0.231 0.000 1.471 160 W HN 0.007 nan 8.180 nan 0.000 0.586 161 N N 1.583 119.694 118.700 -0.981 0.000 2.395 161 N HA 0.072 4.811 4.740 -0.001 0.000 0.246 161 N C -0.444 174.992 175.510 -0.122 0.000 1.246 161 N CA 1.096 53.805 53.050 -0.568 0.000 0.879 161 N CB -0.129 38.113 38.487 -0.408 0.000 1.098 161 N HN 0.383 nan 8.380 nan 0.000 0.444 162 F N -1.530 118.363 119.950 -0.096 0.000 3.030 162 F HA -0.221 4.305 4.527 -0.002 0.000 0.309 162 F C 0.751 176.546 175.800 -0.009 0.000 0.941 162 F CA 0.419 58.408 58.000 -0.019 0.000 1.082 162 F CB -1.987 37.014 39.000 0.002 0.000 1.113 162 F HN 0.472 nan 8.300 nan 0.000 0.716 163 E N 0.238 120.472 120.200 0.056 0.000 2.371 163 E HA 0.489 4.838 4.350 -0.001 0.000 0.257 163 E C 0.011 176.647 176.600 0.059 0.000 1.134 163 E CA -0.468 55.941 56.400 0.015 0.000 0.919 163 E CB 0.782 30.442 29.700 -0.067 0.000 1.025 163 E HN 0.154 nan 8.360 nan 0.000 0.438 164 K N 1.075 121.414 120.400 -0.101 0.000 2.427 164 K HA 0.427 4.746 4.320 -0.001 0.000 0.252 164 K C -1.379 175.092 176.600 -0.215 0.000 0.931 164 K CA -0.349 55.947 56.287 0.015 0.000 0.793 164 K CB 1.280 33.816 32.500 0.061 0.000 1.211 164 K HN 0.263 nan 8.250 nan 0.000 0.426 165 F N 2.397 122.427 119.950 0.133 0.000 2.477 165 F HA 0.419 4.945 4.527 -0.002 0.000 0.335 165 F C -0.685 175.170 175.800 0.091 0.000 1.130 165 F CA -1.116 56.928 58.000 0.072 0.000 0.948 165 F CB 1.325 40.302 39.000 -0.038 0.000 1.154 165 F HN 0.195 nan 8.300 nan 0.000 0.439 166 L N 5.136 126.512 121.223 0.254 0.000 2.282 166 L HA 0.757 5.096 4.340 -0.001 0.000 0.288 166 L C -1.005 175.941 176.870 0.128 0.000 1.033 166 L CA -0.514 54.441 54.840 0.193 0.000 0.807 166 L CB 1.180 43.389 42.059 0.249 0.000 1.209 166 L HN 0.386 nan 8.230 nan 0.000 0.423 167 V N 4.987 124.963 119.914 0.103 0.000 2.540 167 V HA 0.718 4.837 4.120 -0.001 0.000 0.302 167 V C 0.768 176.898 176.094 0.059 0.000 1.035 167 V CA -0.436 61.902 62.300 0.064 0.000 0.873 167 V CB 1.332 33.185 31.823 0.049 0.000 0.992 167 V HN 0.911 nan 8.190 nan 0.000 0.428 168 G N 3.831 112.655 108.800 0.040 0.000 2.616 168 G HA2 0.382 4.342 3.960 -0.001 0.000 0.268 168 G HA3 0.382 4.342 3.960 -0.001 0.000 0.268 168 G C -1.309 173.636 174.900 0.074 0.000 1.213 168 G CA -0.903 44.227 45.100 0.050 0.000 0.926 168 G HN 0.590 nan 8.290 nan 0.000 0.523 169 P HA 0.005 nan 4.420 nan 0.000 0.242 169 P C 0.249 177.665 177.300 0.194 0.000 1.197 169 P CA 0.868 64.050 63.100 0.138 0.000 0.765 169 P CB 0.278 32.036 31.700 0.096 0.000 0.936 170 D N -1.800 118.686 120.400 0.143 0.000 2.363 170 D HA 0.151 4.790 4.640 -0.001 0.000 0.214 170 D C 1.431 177.736 176.300 0.008 0.000 1.093 170 D CA 0.136 54.235 54.000 0.165 0.000 0.837 170 D CB -0.694 40.158 40.800 0.085 0.000 0.948 170 D HN 0.179 nan 8.370 nan 0.000 0.507 171 G N -0.133 108.531 108.800 -0.227 0.000 2.179 171 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.260 171 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.260 171 G C 0.133 174.849 174.900 -0.306 0.000 0.977 171 G CA 0.214 44.853 45.100 -0.767 0.000 0.641 171 G HN 0.375 nan 8.290 nan 0.000 0.533 172 V N 2.240 122.087 119.914 -0.112 0.000 2.455 172 V HA 0.384 4.503 4.120 -0.001 0.000 0.273 172 V C -1.536 174.560 176.094 0.004 0.000 1.045 172 V CA -1.367 60.925 62.300 -0.014 0.000 0.976 172 V CB 1.283 33.106 31.823 0.000 0.000 0.993 172 V HN 0.117 nan 8.190 nan 0.000 0.475 173 P HA 0.187 nan 4.420 nan 0.000 0.267 173 P C 0.372 177.663 177.300 -0.015 0.000 1.209 173 P CA 0.209 63.311 63.100 0.003 0.000 0.763 173 P CB 0.670 32.334 31.700 -0.060 0.000 0.816 174 L N 2.355 123.577 121.223 -0.002 0.000 2.467 174 L HA 0.316 4.655 4.340 -0.001 0.000 0.213 174 L C 1.204 178.027 176.870 -0.078 0.000 1.053 174 L CA 0.475 55.300 54.840 -0.025 0.000 0.847 174 L CB 0.136 42.197 42.059 0.003 0.000 1.075 174 L HN 0.323 nan 8.230 nan 0.000 0.479 175 R N -0.152 120.287 120.500 -0.102 0.000 2.594 175 R HA 0.413 4.752 4.340 -0.001 0.000 0.265 175 R C -1.291 174.762 176.300 -0.412 0.000 1.070 175 R CA -0.625 55.290 56.100 -0.308 0.000 0.909 175 R CB 2.103 32.156 30.300 -0.412 0.000 1.243 175 R HN -0.116 nan 8.270 nan 0.000 0.455 176 R N 2.934 123.067 120.500 -0.611 0.000 2.637 176 R HA 0.457 4.796 4.340 -0.001 0.000 0.291 176 R C -1.561 174.225 176.300 -0.857 0.000 0.963 176 R CA -0.421 55.284 56.100 -0.657 0.000 0.901 176 R CB 1.118 31.105 30.300 -0.521 0.000 1.160 176 R HN 0.576 nan 8.270 nan 0.000 0.457 177 Y N 0.740 120.757 120.300 -0.472 0.000 2.512 177 Y HA 0.263 4.812 4.550 -0.001 0.000 0.348 177 Y C 0.405 176.155 175.900 -0.250 0.000 0.990 177 Y CA -0.883 56.971 58.100 -0.411 0.000 1.033 177 Y CB 2.261 40.431 38.460 -0.482 0.000 1.259 177 Y HN 0.708 nan 8.280 nan 0.000 0.461 178 S N 1.800 117.516 115.700 0.027 0.000 2.624 178 S HA 0.180 4.649 4.470 -0.001 0.000 0.263 178 S C 1.267 175.936 174.600 0.114 0.000 1.287 178 S CA -0.432 57.794 58.200 0.043 0.000 0.990 178 S CB 0.824 64.060 63.200 0.059 0.000 0.950 178 S HN 0.888 nan 8.310 nan 0.000 0.561 179 R N 0.471 121.029 120.500 0.096 0.000 2.170 179 R HA -0.067 4.272 4.340 -0.001 0.000 0.242 179 R C 1.486 177.873 176.300 0.145 0.000 1.145 179 R CA 1.048 57.238 56.100 0.149 0.000 0.984 179 R CB -0.371 30.037 30.300 0.179 0.000 0.869 179 R HN 0.461 nan 8.270 nan 0.000 0.455 180 R N 0.224 120.796 120.500 0.121 0.000 2.210 180 R HA 0.098 4.437 4.340 -0.001 0.000 0.203 180 R C 0.173 176.527 176.300 0.091 0.000 1.010 180 R CA 0.081 56.231 56.100 0.084 0.000 1.008 180 R CB -0.317 30.019 30.300 0.060 0.000 0.923 180 R HN 0.193 nan 8.270 nan 0.000 0.469 181 F N 3.502 123.462 119.950 0.016 0.000 2.438 181 F HA 0.093 4.619 4.527 -0.002 0.000 0.360 181 F C 0.477 176.253 175.800 -0.040 0.000 1.118 181 F CA -0.312 57.694 58.000 0.009 0.000 1.164 181 F CB 0.523 39.569 39.000 0.077 0.000 1.131 181 F HN -0.101 nan 8.300 nan 0.000 0.527 182 Q N 4.130 123.765 119.800 -0.274 0.000 2.315 182 Q HA -0.034 4.305 4.340 -0.001 0.000 0.289 182 Q C 1.512 177.454 176.000 -0.096 0.000 1.044 182 Q CA 0.466 56.164 55.803 -0.175 0.000 0.920 182 Q CB 1.039 29.635 28.738 -0.237 0.000 1.214 182 Q HN 0.783 nan 8.270 nan 0.000 0.392 183 T N 2.469 116.980 114.554 -0.072 0.000 2.653 183 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 183 T C 1.587 176.232 174.700 -0.092 0.000 1.035 183 T CA 1.489 63.541 62.100 -0.079 0.000 1.154 183 T CB -0.121 68.688 68.868 -0.098 0.000 0.862 183 T HN 0.496 nan 8.240 nan 0.000 0.441 184 I N 1.312 121.823 120.570 -0.099 0.000 2.614 184 I HA -0.100 4.069 4.170 -0.001 0.000 0.258 184 I C 1.312 177.375 176.117 -0.089 0.000 1.189 184 I CA 1.209 62.459 61.300 -0.084 0.000 1.462 184 I CB -0.216 37.738 38.000 -0.077 0.000 1.092 184 I HN 0.061 nan 8.210 nan 0.000 0.442 185 D N -0.012 120.303 120.400 -0.141 0.000 2.363 185 D HA 0.036 4.675 4.640 -0.001 0.000 0.226 185 D C 2.042 178.390 176.300 0.081 0.000 1.020 185 D CA 0.777 54.688 54.000 -0.148 0.000 0.892 185 D CB 0.024 40.500 40.800 -0.540 0.000 0.900 185 D HN 0.406 nan 8.370 nan 0.000 0.531 186 I N 0.298 120.885 120.570 0.028 0.000 3.251 186 I HA -0.074 4.095 4.170 -0.001 0.000 0.277 186 I C 2.232 178.326 176.117 -0.038 0.000 1.268 186 I CA 0.253 61.495 61.300 -0.095 0.000 1.449 186 I CB 0.030 37.798 38.000 -0.387 0.000 1.083 186 I HN -0.066 nan 8.210 nan 0.000 0.464 187 E N 2.031 122.219 120.200 -0.020 0.000 2.097 187 E HA -0.227 4.122 4.350 -0.001 0.000 0.196 187 E C -0.592 176.017 176.600 0.015 0.000 1.000 187 E CA 1.652 58.047 56.400 -0.008 0.000 0.804 187 E CB -0.556 29.138 29.700 -0.011 0.000 0.740 187 E HN 0.309 nan 8.360 nan 0.000 0.454 188 P HA -0.126 nan 4.420 nan 0.000 0.216 188 P C 0.553 177.883 177.300 0.050 0.000 1.150 188 P CA 1.411 64.535 63.100 0.041 0.000 0.837 188 P CB 0.002 31.733 31.700 0.052 0.000 0.786 189 D N -0.924 119.517 120.400 0.069 0.000 2.144 189 D HA -0.088 4.551 4.640 -0.001 0.000 0.200 189 D C 1.980 178.317 176.300 0.062 0.000 0.978 189 D CA 0.928 54.977 54.000 0.082 0.000 0.833 189 D CB -0.594 40.294 40.800 0.147 0.000 0.961 189 D HN 0.195 nan 8.370 nan 0.000 0.470 190 I N 0.651 121.247 120.570 0.043 0.000 2.202 190 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 190 I C 2.381 178.519 176.117 0.034 0.000 1.091 190 I CA 0.937 62.258 61.300 0.036 0.000 1.368 190 I CB -0.086 37.925 38.000 0.018 0.000 1.058 190 I HN -0.102 nan 8.210 nan 0.000 0.410 191 E N 1.557 121.774 120.200 0.028 0.000 2.085 191 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 191 E C 2.083 178.700 176.600 0.028 0.000 0.994 191 E CA 1.827 58.242 56.400 0.026 0.000 0.801 191 E CB -0.217 29.497 29.700 0.022 0.000 0.743 191 E HN 0.430 nan 8.360 nan 0.000 0.453 192 A N 0.188 123.028 122.820 0.032 0.000 1.933 192 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 192 A C 2.289 179.892 177.584 0.031 0.000 1.175 192 A CA 1.479 53.534 52.037 0.031 0.000 0.628 192 A CB -0.588 18.432 19.000 0.033 0.000 0.814 192 A HN 0.357 nan 8.150 nan 0.000 0.444 193 L N -0.978 120.267 121.223 0.036 0.000 2.179 193 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 193 L C 2.397 179.290 176.870 0.037 0.000 1.096 193 L CA 0.472 55.335 54.840 0.038 0.000 0.779 193 L CB -0.381 41.706 42.059 0.046 0.000 0.922 193 L HN 0.345 nan 8.230 nan 0.000 0.443 194 L N -0.925 120.319 121.223 0.035 0.000 2.093 194 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 194 L C 1.530 178.417 176.870 0.028 0.000 1.085 194 L CA 0.342 55.202 54.840 0.033 0.000 0.755 194 L CB -0.327 41.750 42.059 0.030 0.000 0.904 194 L HN 0.174 nan 8.230 nan 0.000 0.435 195 S N 0.000 115.715 115.700 0.026 0.000 2.498 195 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 195 S CA 0.000 58.213 58.200 0.022 0.000 1.107 195 S CB 0.000 63.212 63.200 0.020 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517