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 1vhd_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLWEFYXPTD VFFGEKILEK RGNIIDLLGK RALVVTGKSS SKKNGSLDDL DATA SEQUENCE KKLLDETEIS YEIFDEVEEN PSFDNVXKAV ERYRNDSFDF VVGLGGGSPX DATA SEQUENCE DFAKAVAVLL KEKDLSVEDL YDREKVKHWL PVVEIPTTAG TGSEVTPYSI DATA SEQUENCE LTDPEGNKRG CTLXFPVYAF LDPRYTYSXS DELTLSTGVD ALSHAVEGYL DATA SEQUENCE SRKSTPPSDA LAIEAXKIIH RNLPKAIEGN REARKKXFVA SCLAGXVIAQ DATA SEQUENCE TGTTLAHALG YPLTTEKGIK HGKATGXVLP FVXEVXKEEI PEKVDTVNHI DATA SEQUENCE FGGSLLKFLK ELGLYEKVAV SSEELEKWVE KGSRAKHLKN TPGTFTPEKI DATA SEQUENCE RNIYREALGV 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.713 174.600 0.188 0.000 1.055 0 S CA 0.000 58.287 58.200 0.144 0.000 1.107 0 S CB 0.000 63.247 63.200 0.078 0.000 0.593 1 L N 5.235 126.523 121.223 0.108 0.000 2.360 1 L HA 0.529 4.901 4.340 0.055 0.000 0.276 1 L C -0.445 176.517 176.870 0.153 0.000 1.121 1 L CA 0.265 55.124 54.840 0.032 0.000 0.845 1 L CB 0.674 42.734 42.059 0.001 0.000 1.143 1 L HN 0.631 nan 8.230 nan 0.000 0.452 2 W N 3.961 125.280 121.300 0.031 0.000 3.062 2 W HA 0.627 5.322 4.660 0.059 0.000 0.336 2 W C -1.361 175.194 176.519 0.061 0.000 1.224 2 W CA -0.841 56.532 57.345 0.047 0.000 1.159 2 W CB 1.378 30.873 29.460 0.058 0.000 1.454 2 W HN 0.622 nan 8.180 nan 0.000 0.569 3 E N 1.112 121.593 120.200 0.467 0.000 2.293 3 E HA 0.548 4.931 4.350 0.055 0.000 0.270 3 E C -2.393 174.519 176.600 0.519 0.000 0.879 3 E CA -0.765 55.838 56.400 0.340 0.000 0.756 3 E CB 3.083 32.874 29.700 0.152 0.000 1.208 3 E HN 0.360 nan 8.360 nan 0.000 0.428 4 F N 5.137 125.311 119.950 0.373 0.000 2.493 4 F HA 0.564 5.123 4.527 0.052 0.000 0.329 4 F C -1.865 174.085 175.800 0.251 0.000 1.126 4 F CA -0.328 57.851 58.000 0.298 0.000 0.937 4 F CB 1.093 40.277 39.000 0.307 0.000 1.146 4 F HN 0.566 nan 8.300 nan 0.000 0.442 8 T N 2.348 116.648 114.554 -0.424 0.000 2.928 8 T HA 0.136 4.519 4.350 0.055 0.000 0.305 8 T C -0.095 174.479 174.700 -0.209 0.000 1.035 8 T CA 0.584 62.545 62.100 -0.231 0.000 1.145 8 T CB 0.795 69.589 68.868 -0.123 0.000 0.963 8 T HN 0.062 nan 8.240 nan 0.000 0.545 9 D N 3.385 123.687 120.400 -0.164 0.000 2.380 9 D HA 0.248 4.921 4.640 0.055 0.000 0.230 9 D C -0.564 175.549 176.300 -0.313 0.000 1.154 9 D CA -0.418 53.468 54.000 -0.190 0.000 0.859 9 D CB 0.500 41.335 40.800 0.060 0.000 1.045 9 D HN 0.147 nan 8.370 nan 0.000 0.495 10 V N 4.969 124.619 119.914 -0.439 0.000 2.407 10 V HA 0.403 4.556 4.120 0.055 0.000 0.278 10 V C -0.085 175.669 176.094 -0.567 0.000 1.037 10 V CA -0.556 61.518 62.300 -0.377 0.000 0.900 10 V CB 0.624 32.324 31.823 -0.205 0.000 0.983 10 V HN 0.316 nan 8.190 nan 0.000 0.459 11 F N 4.951 124.815 119.950 -0.144 0.000 2.493 11 F HA 0.651 5.211 4.527 0.054 0.000 0.329 11 F C -0.511 175.343 175.800 0.089 0.000 1.126 11 F CA -0.603 57.381 58.000 -0.027 0.000 0.937 11 F CB 1.812 40.787 39.000 -0.042 0.000 1.146 11 F HN 0.414 nan 8.300 nan 0.000 0.442 12 F N 1.895 121.920 119.950 0.125 0.000 2.547 12 F HA 0.859 5.414 4.527 0.048 0.000 0.316 12 F C -0.239 175.615 175.800 0.090 0.000 1.121 12 F CA -0.619 57.424 58.000 0.072 0.000 0.911 12 F CB 1.911 40.903 39.000 -0.013 0.000 1.179 12 F HN 0.646 nan 8.300 nan 0.000 0.443 13 G N 3.833 112.498 108.800 -0.225 0.000 2.350 13 G HA2 0.259 4.252 3.960 0.055 0.000 0.305 13 G HA3 0.259 4.252 3.960 0.055 0.000 0.305 13 G C -1.910 172.890 174.900 -0.166 0.000 1.479 13 G CA -1.234 43.837 45.100 -0.049 0.000 0.949 13 G HN 0.581 nan 8.290 nan 0.000 0.651 14 E N 1.010 121.155 120.200 -0.092 0.000 2.376 14 E HA 0.422 4.805 4.350 0.055 0.000 0.266 14 E C 0.506 177.048 176.600 -0.097 0.000 1.009 14 E CA 0.363 56.689 56.400 -0.124 0.000 0.902 14 E CB 0.438 30.113 29.700 -0.042 0.000 0.972 14 E HN 0.590 nan 8.360 nan 0.000 0.439 15 K N 1.486 121.802 120.400 -0.139 0.000 3.117 15 K HA -0.258 4.095 4.320 0.055 0.000 0.269 15 K C 0.706 177.265 176.600 -0.069 0.000 1.098 15 K CA 0.099 56.334 56.287 -0.087 0.000 0.785 15 K CB -1.167 31.306 32.500 -0.045 0.000 1.242 15 K HN 0.474 nan 8.250 nan 0.000 0.491 16 I N 0.707 121.230 120.570 -0.077 0.000 2.286 16 I HA -0.210 3.993 4.170 0.055 0.000 0.248 16 I C 1.839 177.929 176.117 -0.045 0.000 1.115 16 I CA 1.364 62.663 61.300 -0.001 0.000 1.392 16 I CB 0.018 38.064 38.000 0.077 0.000 1.065 16 I HN 0.353 nan 8.210 nan 0.000 0.418 17 L N -0.171 120.988 121.223 -0.107 0.000 2.083 17 L HA -0.212 4.161 4.340 0.055 0.000 0.209 17 L C 2.477 179.214 176.870 -0.222 0.000 1.083 17 L CA 1.732 56.409 54.840 -0.273 0.000 0.752 17 L CB -0.711 41.228 42.059 -0.200 0.000 0.899 17 L HN 0.354 nan 8.230 nan 0.000 0.433 18 E N 0.586 120.711 120.200 -0.125 0.000 2.106 18 E HA -0.213 4.170 4.350 0.055 0.000 0.192 18 E C 2.044 178.587 176.600 -0.096 0.000 0.984 18 E CA 1.120 57.462 56.400 -0.097 0.000 0.806 18 E CB 0.212 29.877 29.700 -0.058 0.000 0.750 18 E HN 0.414 nan 8.360 nan 0.000 0.458 19 K N -0.740 119.611 120.400 -0.082 0.000 2.243 19 K HA 0.074 4.427 4.320 0.055 0.000 0.201 19 K C 1.655 178.197 176.600 -0.097 0.000 1.051 19 K CA 0.457 56.706 56.287 -0.063 0.000 0.970 19 K CB 0.433 32.921 32.500 -0.020 0.000 0.755 19 K HN -0.053 nan 8.250 nan 0.000 0.465 20 R N -1.076 119.329 120.500 -0.158 0.000 2.544 20 R HA 0.117 4.490 4.340 0.055 0.000 0.303 20 R C 1.734 177.811 176.300 -0.372 0.000 0.939 20 R CA 0.301 56.228 56.100 -0.289 0.000 1.102 20 R CB 0.609 30.651 30.300 -0.430 0.000 1.440 20 R HN 0.198 nan 8.270 nan 0.000 0.532 21 G N 1.379 109.922 108.800 -0.429 0.000 2.470 21 G HA2 -0.252 3.741 3.960 0.055 0.000 0.220 21 G HA3 -0.252 3.741 3.960 0.055 0.000 0.220 21 G C 1.093 175.736 174.900 -0.429 0.000 1.121 21 G CA 0.530 45.210 45.100 -0.699 0.000 0.766 21 G HN 0.366 nan 8.290 nan 0.000 0.553 22 N N -0.006 118.525 118.700 -0.281 0.000 2.430 22 N HA -0.075 4.698 4.740 0.055 0.000 0.186 22 N C 1.968 177.366 175.510 -0.187 0.000 1.032 22 N CA 0.296 53.233 53.050 -0.188 0.000 0.893 22 N CB -0.126 38.282 38.487 -0.131 0.000 0.957 22 N HN 0.372 nan 8.380 nan 0.000 0.442 23 I N 1.791 122.202 120.570 -0.264 0.000 2.567 23 I HA -0.188 4.015 4.170 0.055 0.000 0.257 23 I C 1.927 177.877 176.117 -0.280 0.000 1.184 23 I CA 0.833 61.962 61.300 -0.285 0.000 1.451 23 I CB -0.051 37.673 38.000 -0.460 0.000 1.089 23 I HN 0.194 nan 8.210 nan 0.000 0.441 24 I N -1.941 118.470 120.570 -0.265 0.000 2.916 24 I HA -0.202 4.001 4.170 0.055 0.000 0.267 24 I C 1.820 177.833 176.117 -0.173 0.000 1.263 24 I CA 1.462 62.640 61.300 -0.203 0.000 1.471 24 I CB -0.766 37.140 38.000 -0.157 0.000 1.089 24 I HN 0.161 nan 8.210 nan 0.000 0.468 25 D N 1.916 122.265 120.400 -0.084 0.000 2.265 25 D HA -0.180 4.493 4.640 0.055 0.000 0.208 25 D C 1.992 178.291 176.300 -0.003 0.000 0.977 25 D CA 1.277 55.268 54.000 -0.014 0.000 0.871 25 D CB -0.155 40.639 40.800 -0.010 0.000 0.925 25 D HN 0.522 nan 8.370 nan 0.000 0.485 26 L N -0.248 120.970 121.223 -0.009 0.000 2.465 26 L HA 0.001 4.374 4.340 0.055 0.000 0.224 26 L C 1.990 178.867 176.870 0.012 0.000 1.145 26 L CA 0.240 55.098 54.840 0.031 0.000 0.834 26 L CB -0.153 41.957 42.059 0.086 0.000 0.944 26 L HN 0.195 nan 8.230 nan 0.000 0.451 27 L N -0.936 120.232 121.223 -0.093 0.000 2.375 27 L HA 0.274 4.647 4.340 0.055 0.000 0.215 27 L C 1.054 177.965 176.870 0.068 0.000 1.108 27 L CA 0.430 55.175 54.840 -0.158 0.000 0.830 27 L CB -0.153 41.496 42.059 -0.683 0.000 0.959 27 L HN 0.367 nan 8.230 nan 0.000 0.457 28 G N -0.390 108.508 108.800 0.163 0.000 2.345 28 G HA2 0.056 4.049 3.960 0.055 0.000 0.285 28 G HA3 0.056 4.049 3.960 0.055 0.000 0.285 28 G C -0.558 174.541 174.900 0.333 0.000 1.297 28 G CA -0.571 44.713 45.100 0.306 0.000 0.875 28 G HN -0.091 nan 8.290 nan 0.000 0.506 29 K N -0.716 119.839 120.400 0.259 0.000 2.380 29 K HA 0.281 4.634 4.320 0.055 0.000 0.198 29 K C 0.809 177.509 176.600 0.167 0.000 1.070 29 K CA 0.012 56.414 56.287 0.192 0.000 1.040 29 K CB 1.351 33.920 32.500 0.115 0.000 0.903 29 K HN 0.374 nan 8.250 nan 0.000 0.549 30 R N 0.710 121.303 120.500 0.154 0.000 2.621 30 R HA 0.580 4.953 4.340 0.055 0.000 0.284 30 R C -1.940 174.358 176.300 -0.003 0.000 0.998 30 R CA -0.402 55.755 56.100 0.095 0.000 0.895 30 R CB 1.936 32.263 30.300 0.044 0.000 1.195 30 R HN 0.062 nan 8.270 nan 0.000 0.450 31 A N 3.404 126.183 122.820 -0.068 0.000 2.515 31 A HA 0.628 4.981 4.320 0.055 0.000 0.296 31 A C -1.981 175.417 177.584 -0.309 0.000 1.094 31 A CA -0.706 51.058 52.037 -0.455 0.000 0.718 31 A CB 1.767 19.978 19.000 -1.315 0.000 1.307 31 A HN 0.550 nan 8.150 nan 0.000 0.408 32 L N 1.664 122.445 121.223 -0.737 0.000 2.296 32 L HA 0.695 5.068 4.340 0.055 0.000 0.286 32 L C -1.017 175.578 176.870 -0.459 0.000 1.023 32 L CA -0.303 53.949 54.840 -0.979 0.000 0.812 32 L CB 1.592 42.702 42.059 -1.582 0.000 1.223 32 L HN 0.418 nan 8.230 nan 0.000 0.421 33 V N 5.854 125.602 119.914 -0.277 0.000 2.394 33 V HA 0.534 4.687 4.120 0.055 0.000 0.282 33 V C -0.277 175.787 176.094 -0.049 0.000 1.031 33 V CA -0.574 61.646 62.300 -0.133 0.000 0.881 33 V CB 1.586 33.344 31.823 -0.107 0.000 0.982 33 V HN 0.635 nan 8.190 nan 0.000 0.451 34 V N 2.071 121.991 119.914 0.010 0.000 2.448 34 V HA 0.966 5.119 4.120 0.055 0.000 0.295 34 V C -0.398 175.714 176.094 0.029 0.000 1.025 34 V CA -0.033 62.330 62.300 0.106 0.000 0.859 34 V CB 1.425 33.389 31.823 0.236 0.000 0.988 34 V HN 0.894 nan 8.190 nan 0.000 0.431 35 T N 2.673 117.207 114.554 -0.033 0.000 2.665 35 T HA 0.721 5.104 4.350 0.055 0.000 0.303 35 T C 0.260 174.872 174.700 -0.147 0.000 1.334 35 T CA 0.206 62.258 62.100 -0.079 0.000 1.011 35 T CB 1.477 70.299 68.868 -0.075 0.000 1.573 35 T HN 1.425 nan 8.240 nan 0.000 0.492 36 G N 0.629 109.355 108.800 -0.123 0.000 2.588 36 G HA2 0.388 4.381 3.960 0.055 0.000 0.281 36 G HA3 0.388 4.381 3.960 0.055 0.000 0.281 36 G C 0.594 175.408 174.900 -0.143 0.000 1.236 36 G CA -0.318 44.700 45.100 -0.136 0.000 0.969 36 G HN 0.834 nan 8.290 nan 0.000 0.504 37 K N -0.849 119.470 120.400 -0.134 0.000 2.025 37 K HA -0.085 4.268 4.320 0.055 0.000 0.207 37 K C 2.472 179.017 176.600 -0.092 0.000 1.049 37 K CA 1.965 58.179 56.287 -0.122 0.000 0.933 37 K CB -0.001 32.435 32.500 -0.107 0.000 0.714 37 K HN 0.485 nan 8.250 nan 0.000 0.438 38 S N -1.141 114.513 115.700 -0.077 0.000 2.930 38 S HA 0.010 4.513 4.470 0.055 0.000 0.253 38 S C 1.912 176.472 174.600 -0.067 0.000 1.083 38 S CA 0.261 58.422 58.200 -0.065 0.000 0.836 38 S CB 0.095 63.264 63.200 -0.051 0.000 0.814 38 S HN 0.164 nan 8.310 nan 0.000 0.467 39 S N 3.448 119.109 115.700 -0.064 0.000 2.429 39 S HA -0.302 4.201 4.470 0.055 0.000 0.263 39 S C 2.133 176.677 174.600 -0.094 0.000 1.084 39 S CA 3.469 61.629 58.200 -0.067 0.000 1.284 39 S CB -1.484 61.681 63.200 -0.059 0.000 1.192 39 S HN 1.048 nan 8.310 nan 0.000 0.436 40 S N 0.716 116.348 115.700 -0.114 0.000 2.493 40 S HA -0.049 4.454 4.470 0.055 0.000 0.243 40 S C 1.524 176.031 174.600 -0.156 0.000 0.991 40 S CA 1.247 59.349 58.200 -0.164 0.000 0.957 40 S CB -0.524 62.582 63.200 -0.157 0.000 0.756 40 S HN 0.727 nan 8.310 nan 0.000 0.521 41 K N 0.660 120.995 120.400 -0.109 0.000 2.361 41 K HA 0.186 4.539 4.320 0.055 0.000 0.196 41 K C 1.732 178.288 176.600 -0.073 0.000 1.039 41 K CA 0.486 56.721 56.287 -0.086 0.000 1.001 41 K CB 0.098 32.559 32.500 -0.065 0.000 0.795 41 K HN 0.398 nan 8.250 nan 0.000 0.495 42 K N 0.465 120.821 120.400 -0.072 0.000 2.348 42 K HA 0.013 4.366 4.320 0.055 0.000 0.194 42 K C 0.926 177.499 176.600 -0.045 0.000 1.052 42 K CA 0.533 56.791 56.287 -0.049 0.000 1.004 42 K CB 0.332 32.810 32.500 -0.036 0.000 0.873 42 K HN 0.109 nan 8.250 nan 0.000 0.523 43 N N -0.063 118.590 118.700 -0.078 0.000 2.270 43 N HA 0.071 4.844 4.740 0.055 0.000 0.198 43 N C 0.935 176.406 175.510 -0.065 0.000 1.117 43 N CA 0.566 53.583 53.050 -0.055 0.000 0.845 43 N CB 0.778 39.224 38.487 -0.069 0.000 0.980 43 N HN 0.149 nan 8.380 nan 0.000 0.486 44 G N -0.297 108.438 108.800 -0.108 0.000 2.184 44 G HA2 -0.392 3.601 3.960 0.055 0.000 0.264 44 G HA3 -0.392 3.601 3.960 0.055 0.000 0.264 44 G C 1.211 175.969 174.900 -0.236 0.000 0.975 44 G CA 0.884 45.931 45.100 -0.087 0.000 0.642 44 G HN 0.679 nan 8.290 nan 0.000 0.536 45 S N -0.332 115.000 115.700 -0.614 0.000 2.355 45 S HA 0.089 4.592 4.470 0.055 0.000 0.222 45 S C 2.234 176.593 174.600 -0.402 0.000 1.031 45 S CA 1.642 59.266 58.200 -0.961 0.000 0.993 45 S CB -0.250 62.161 63.200 -1.314 0.000 0.859 45 S HN 0.973 nan 8.310 nan 0.000 0.453 46 L N 2.523 123.574 121.223 -0.286 0.000 2.083 46 L HA -0.020 4.353 4.340 0.055 0.000 0.209 46 L C 2.123 178.907 176.870 -0.143 0.000 1.083 46 L CA 2.182 56.911 54.840 -0.184 0.000 0.752 46 L CB -1.000 40.976 42.059 -0.139 0.000 0.899 46 L HN 0.296 nan 8.230 nan 0.000 0.433 47 D N -0.704 119.624 120.400 -0.120 0.000 2.117 47 D HA -0.206 4.467 4.640 0.055 0.000 0.197 47 D C 1.665 177.924 176.300 -0.069 0.000 0.987 47 D CA 1.364 55.320 54.000 -0.073 0.000 0.829 47 D CB -0.013 40.757 40.800 -0.050 0.000 0.961 47 D HN 0.374 nan 8.370 nan 0.000 0.460 48 D N -0.335 120.023 120.400 -0.070 0.000 2.144 48 D HA -0.124 4.549 4.640 0.055 0.000 0.200 48 D C 2.049 178.298 176.300 -0.086 0.000 0.978 48 D CA 0.387 54.364 54.000 -0.039 0.000 0.833 48 D CB -0.338 40.496 40.800 0.056 0.000 0.961 48 D HN 0.235 nan 8.370 nan 0.000 0.470 49 L N 1.261 122.407 121.223 -0.127 0.000 2.027 49 L HA -0.107 4.266 4.340 0.055 0.000 0.206 49 L C 1.857 178.596 176.870 -0.218 0.000 1.074 49 L CA 1.755 56.492 54.840 -0.172 0.000 0.745 49 L CB -0.349 41.599 42.059 -0.186 0.000 0.898 49 L HN -0.158 nan 8.230 nan 0.000 0.433 50 K N -0.363 119.913 120.400 -0.206 0.000 2.063 50 K HA -0.250 4.103 4.320 0.055 0.000 0.208 50 K C 2.205 178.750 176.600 -0.091 0.000 1.048 50 K CA 1.855 58.026 56.287 -0.194 0.000 0.928 50 K CB -0.253 32.211 32.500 -0.060 0.000 0.713 50 K HN 0.311 nan 8.250 nan 0.000 0.442 51 K N 1.114 121.474 120.400 -0.066 0.000 2.057 51 K HA -0.165 4.188 4.320 0.055 0.000 0.207 51 K C 2.189 178.758 176.600 -0.052 0.000 1.049 51 K CA 0.966 57.230 56.287 -0.038 0.000 0.931 51 K CB -0.088 32.392 32.500 -0.034 0.000 0.714 51 K HN 0.008 nan 8.250 nan 0.000 0.440 52 L N 1.645 122.814 121.223 -0.090 0.000 2.017 52 L HA -0.136 4.237 4.340 0.055 0.000 0.208 52 L C 1.948 178.774 176.870 -0.073 0.000 1.073 52 L CA 1.562 56.339 54.840 -0.105 0.000 0.745 52 L CB -0.421 41.538 42.059 -0.166 0.000 0.894 52 L HN 0.221 nan 8.230 nan 0.000 0.432 53 L N -0.450 120.720 121.223 -0.088 0.000 2.083 53 L HA -0.202 4.171 4.340 0.055 0.000 0.209 53 L C 2.424 179.332 176.870 0.063 0.000 1.083 53 L CA 1.559 56.384 54.840 -0.025 0.000 0.752 53 L CB -0.854 41.101 42.059 -0.174 0.000 0.899 53 L HN 0.447 nan 8.230 nan 0.000 0.433 54 D N -0.104 120.330 120.400 0.058 0.000 2.097 54 D HA -0.208 4.465 4.640 0.055 0.000 0.197 54 D C 2.110 178.435 176.300 0.041 0.000 0.984 54 D CA 1.465 55.511 54.000 0.077 0.000 0.826 54 D CB 0.329 41.169 40.800 0.066 0.000 0.973 54 D HN 0.193 nan 8.370 nan 0.000 0.460 55 E N -0.378 119.830 120.200 0.013 0.000 2.077 55 E HA -0.149 4.234 4.350 0.055 0.000 0.193 55 E C 2.025 178.628 176.600 0.005 0.000 0.989 55 E CA 1.995 58.395 56.400 -0.000 0.000 0.800 55 E CB -0.999 28.687 29.700 -0.023 0.000 0.746 55 E HN 0.625 nan 8.360 nan 0.000 0.452 56 T N -2.114 112.445 114.554 0.009 0.000 3.148 56 T HA 0.117 4.500 4.350 0.055 0.000 0.253 56 T C 0.469 175.200 174.700 0.052 0.000 1.134 56 T CA 0.641 62.753 62.100 0.020 0.000 1.051 56 T CB -0.598 68.281 68.868 0.019 0.000 0.959 56 T HN 0.547 nan 8.240 nan 0.000 0.525 57 E N 0.537 120.773 120.200 0.059 0.000 2.252 57 E HA -0.142 4.241 4.350 0.055 0.000 0.218 57 E C -0.768 175.892 176.600 0.099 0.000 1.253 57 E CA 0.154 56.597 56.400 0.071 0.000 0.705 57 E CB -1.840 27.890 29.700 0.051 0.000 1.172 57 E HN 0.684 nan 8.360 nan 0.000 0.369 58 I N 1.492 122.143 120.570 0.136 0.000 2.382 58 I HA 0.137 4.340 4.170 0.055 0.000 0.286 58 I C 0.893 177.141 176.117 0.218 0.000 1.002 58 I CA -0.657 60.749 61.300 0.176 0.000 1.135 58 I CB 1.534 39.670 38.000 0.228 0.000 1.288 58 I HN 0.122 nan 8.210 nan 0.000 0.448 59 S N 6.458 122.252 115.700 0.158 0.000 2.600 59 S HA 0.548 5.051 4.470 0.055 0.000 0.265 59 S C -0.649 174.079 174.600 0.213 0.000 1.325 59 S CA -0.094 58.176 58.200 0.116 0.000 1.002 59 S CB 0.983 64.198 63.200 0.025 0.000 0.921 59 S HN 0.621 nan 8.310 nan 0.000 0.554 60 Y N -2.560 117.772 120.300 0.052 0.000 2.779 60 Y HA 0.791 5.375 4.550 0.056 0.000 0.340 60 Y C -1.394 174.563 175.900 0.097 0.000 1.252 60 Y CA -1.211 56.928 58.100 0.065 0.000 1.072 60 Y CB 0.664 39.105 38.460 -0.032 0.000 1.343 60 Y HN 0.552 nan 8.280 nan 0.000 0.450 61 E N 1.409 121.744 120.200 0.225 0.000 2.343 61 E HA 0.597 4.980 4.350 0.055 0.000 0.270 61 E C -1.428 175.250 176.600 0.130 0.000 0.895 61 E CA -0.760 55.723 56.400 0.137 0.000 0.767 61 E CB 3.243 33.058 29.700 0.192 0.000 1.248 61 E HN 0.729 nan 8.360 nan 0.000 0.440 62 I N 1.683 122.356 120.570 0.173 0.000 2.436 62 I HA 0.315 4.518 4.170 0.055 0.000 0.289 62 I C -0.789 175.446 176.117 0.197 0.000 1.010 62 I CA -0.886 60.499 61.300 0.141 0.000 1.098 62 I CB 1.275 39.361 38.000 0.142 0.000 1.266 62 I HN 0.322 nan 8.210 nan 0.000 0.434 63 F N 6.963 126.918 119.950 0.009 0.000 2.311 63 F HA 0.322 4.881 4.527 0.054 0.000 0.371 63 F C 0.201 175.985 175.800 -0.028 0.000 1.083 63 F CA -1.019 57.023 58.000 0.070 0.000 1.113 63 F CB 0.424 39.494 39.000 0.117 0.000 1.349 63 F HN 0.462 nan 8.300 nan 0.000 0.470 64 D N 2.530 122.712 120.400 -0.362 0.000 2.894 64 D HA 0.074 4.747 4.640 0.055 0.000 0.248 64 D C -0.036 175.965 176.300 -0.499 0.000 1.291 64 D CA -0.012 53.786 54.000 -0.337 0.000 0.840 64 D CB -0.179 40.513 40.800 -0.179 0.000 1.044 64 D HN 0.656 nan 8.370 nan 0.000 0.484 65 E N -0.220 119.415 120.200 -0.942 0.000 2.734 65 E HA 0.147 4.530 4.350 0.055 0.000 0.211 65 E C -0.380 175.903 176.600 -0.529 0.000 0.991 65 E CA -0.341 55.606 56.400 -0.756 0.000 1.065 65 E CB 1.441 30.623 29.700 -0.864 0.000 1.047 65 E HN 0.078 nan 8.360 nan 0.000 0.470 66 V N 2.523 122.151 119.914 -0.478 0.000 2.521 66 V HA 0.025 4.178 4.120 0.055 0.000 0.286 66 V C 0.681 176.649 176.094 -0.210 0.000 1.034 66 V CA 0.184 62.228 62.300 -0.426 0.000 1.045 66 V CB 0.785 32.297 31.823 -0.519 0.000 0.974 66 V HN 0.182 nan 8.190 nan 0.000 0.480 67 E N 3.064 123.201 120.200 -0.106 0.000 2.250 67 E HA 0.352 4.735 4.350 0.055 0.000 0.265 67 E C -0.113 176.484 176.600 -0.005 0.000 1.033 67 E CA -0.633 55.744 56.400 -0.039 0.000 0.888 67 E CB 1.125 30.829 29.700 0.006 0.000 1.151 67 E HN 0.649 nan 8.360 nan 0.000 0.412 68 E N 1.620 121.822 120.200 0.004 0.000 2.384 68 E HA -0.002 4.381 4.350 0.055 0.000 0.266 68 E C -0.482 176.141 176.600 0.039 0.000 1.012 68 E CA 0.044 56.457 56.400 0.021 0.000 0.901 68 E CB 0.167 29.879 29.700 0.020 0.000 0.967 68 E HN 0.306 nan 8.360 nan 0.000 0.435 69 N N 2.111 120.838 118.700 0.045 0.000 2.641 69 N HA -0.112 4.660 4.740 0.055 0.000 0.267 69 N C -2.462 173.098 175.510 0.084 0.000 1.087 69 N CA 0.256 53.334 53.050 0.047 0.000 0.731 69 N CB -1.082 37.423 38.487 0.030 0.000 0.886 69 N HN 0.399 nan 8.380 nan 0.000 0.547 70 P HA 0.031 nan 4.420 nan 0.000 0.267 70 P C 0.261 177.692 177.300 0.219 0.000 1.200 70 P CA 0.137 63.363 63.100 0.210 0.000 0.772 70 P CB 0.780 32.699 31.700 0.364 0.000 0.855 71 S N 1.199 117.045 115.700 0.243 0.000 2.747 71 S HA 0.368 4.871 4.470 0.055 0.000 0.300 71 S C 1.071 175.890 174.600 0.365 0.000 1.121 71 S CA -0.547 57.824 58.200 0.286 0.000 0.995 71 S CB 0.271 63.588 63.200 0.196 0.000 1.113 71 S HN 0.170 nan 8.310 nan 0.000 0.547 72 F N 1.278 121.267 119.950 0.065 0.000 2.126 72 F HA -0.001 4.559 4.527 0.054 0.000 0.299 72 F C 2.962 178.790 175.800 0.046 0.000 1.096 72 F CA 1.520 59.548 58.000 0.046 0.000 1.255 72 F CB -1.485 37.540 39.000 0.043 0.000 0.997 72 F HN 0.861 nan 8.300 nan 0.000 0.479 73 D N -0.670 119.892 120.400 0.271 0.000 2.144 73 D HA -0.213 4.460 4.640 0.055 0.000 0.199 73 D C 1.945 178.355 176.300 0.185 0.000 0.984 73 D CA 1.375 55.482 54.000 0.179 0.000 0.834 73 D CB -1.149 39.735 40.800 0.139 0.000 0.955 73 D HN 0.513 nan 8.370 nan 0.000 0.465 74 N N -0.832 118.013 118.700 0.243 0.000 2.084 74 N HA -0.089 4.684 4.740 0.055 0.000 0.190 74 N C 1.074 176.830 175.510 0.410 0.000 1.030 74 N CA 0.993 54.258 53.050 0.358 0.000 0.849 74 N CB -0.034 38.710 38.487 0.428 0.000 1.012 74 N HN 0.342 nan 8.380 nan 0.000 0.423 78 A N 1.471 124.199 122.820 -0.152 0.000 1.897 78 A HA 0.054 4.407 4.320 0.055 0.000 0.215 78 A C 1.958 179.486 177.584 -0.093 0.000 1.181 78 A CA 1.615 53.395 52.037 -0.427 0.000 0.620 78 A CB -0.418 17.988 19.000 -0.991 0.000 0.821 78 A HN 0.107 nan 8.150 nan 0.000 0.443 79 V N 0.275 120.135 119.914 -0.089 0.000 2.261 79 V HA -0.286 3.867 4.120 0.055 0.000 0.246 79 V C 2.402 178.510 176.094 0.024 0.000 1.047 79 V CA 2.350 64.638 62.300 -0.020 0.000 1.015 79 V CB -0.929 30.856 31.823 -0.063 0.000 0.642 79 V HN 0.631 nan 8.190 nan 0.000 0.446 80 E N -0.236 119.961 120.200 -0.005 0.000 2.110 80 E HA -0.261 4.122 4.350 0.055 0.000 0.193 80 E C 2.417 179.000 176.600 -0.028 0.000 0.988 80 E CA 1.225 57.623 56.400 -0.003 0.000 0.804 80 E CB -0.213 29.487 29.700 -0.001 0.000 0.745 80 E HN 0.450 nan 8.360 nan 0.000 0.458 81 R N -0.164 120.288 120.500 -0.079 0.000 2.148 81 R HA -0.132 4.241 4.340 0.055 0.000 0.227 81 R C 0.792 176.882 176.300 -0.350 0.000 1.103 81 R CA 1.200 57.159 56.100 -0.236 0.000 0.983 81 R CB 0.136 30.235 30.300 -0.335 0.000 0.874 81 R HN 0.207 nan 8.270 nan 0.000 0.451 82 Y N -1.217 119.128 120.300 0.075 0.000 2.500 82 Y HA 0.328 4.911 4.550 0.055 0.000 0.246 82 Y C 1.419 177.402 175.900 0.137 0.000 1.146 82 Y CA -0.483 57.716 58.100 0.164 0.000 1.230 82 Y CB 0.494 39.124 38.460 0.283 0.000 1.214 82 Y HN -0.115 nan 8.280 nan 0.000 0.526 83 R N 0.176 120.780 120.500 0.173 0.000 2.237 83 R HA -0.104 4.269 4.340 0.055 0.000 0.219 83 R C 0.770 177.115 176.300 0.075 0.000 1.080 83 R CA 1.151 57.321 56.100 0.115 0.000 0.995 83 R CB -0.014 30.324 30.300 0.062 0.000 0.875 83 R HN 0.395 nan 8.270 nan 0.000 0.462 84 N N 0.044 118.780 118.700 0.060 0.000 2.416 84 N HA -0.066 4.707 4.740 0.055 0.000 0.177 84 N C 0.481 175.989 175.510 -0.003 0.000 1.036 84 N CA 0.500 53.562 53.050 0.020 0.000 0.901 84 N CB 0.098 38.589 38.487 0.006 0.000 0.976 84 N HN 0.107 nan 8.380 nan 0.000 0.444 85 D N -0.226 120.181 120.400 0.012 0.000 2.414 85 D HA 0.223 4.896 4.640 0.055 0.000 0.259 85 D C -0.585 175.577 176.300 -0.229 0.000 1.269 85 D CA 0.311 54.223 54.000 -0.147 0.000 1.028 85 D CB 0.681 41.353 40.800 -0.213 0.000 1.093 85 D HN -0.109 nan 8.370 nan 0.000 0.545 86 S N 0.192 115.609 115.700 -0.472 0.000 2.721 86 S HA 0.364 4.867 4.470 0.055 0.000 0.264 86 S C -0.907 173.427 174.600 -0.443 0.000 1.161 86 S CA -0.563 57.452 58.200 -0.308 0.000 1.113 86 S CB 0.231 63.334 63.200 -0.162 0.000 1.079 86 S HN 0.234 nan 8.310 nan 0.000 0.479 87 F N 1.258 121.210 119.950 0.003 0.000 2.458 87 F HA 0.448 5.009 4.527 0.056 0.000 0.330 87 F C 1.235 177.048 175.800 0.022 0.000 1.082 87 F CA -0.797 57.186 58.000 -0.028 0.000 0.995 87 F CB 1.141 40.090 39.000 -0.084 0.000 1.170 87 F HN 0.371 nan 8.300 nan 0.000 0.478 88 D N 1.294 121.837 120.400 0.238 0.000 2.216 88 D HA 0.042 4.715 4.640 0.055 0.000 0.208 88 D C -0.159 176.389 176.300 0.414 0.000 0.960 88 D CA 1.350 55.526 54.000 0.293 0.000 0.861 88 D CB 0.319 41.336 40.800 0.362 0.000 0.985 88 D HN 0.338 nan 8.370 nan 0.000 0.493 89 F N -1.570 118.484 119.950 0.173 0.000 2.711 89 F HA 0.600 5.160 4.527 0.054 0.000 0.313 89 F C -1.296 174.551 175.800 0.079 0.000 1.141 89 F CA -1.356 56.725 58.000 0.134 0.000 0.941 89 F CB 1.142 40.225 39.000 0.138 0.000 1.349 89 F HN -0.407 nan 8.300 nan 0.000 0.464 90 V N 1.881 121.904 119.914 0.181 0.000 2.628 90 V HA 0.702 4.855 4.120 0.055 0.000 0.306 90 V C -0.842 175.332 176.094 0.134 0.000 1.045 90 V CA -0.913 61.385 62.300 -0.004 0.000 0.905 90 V CB 1.820 33.638 31.823 -0.009 0.000 0.997 90 V HN 0.743 nan 8.190 nan 0.000 0.436 91 V N 2.618 122.553 119.914 0.036 0.000 2.444 91 V HA 0.674 4.827 4.120 0.055 0.000 0.294 91 V C 0.557 176.691 176.094 0.067 0.000 1.022 91 V CA -0.420 61.946 62.300 0.111 0.000 0.850 91 V CB 1.706 33.580 31.823 0.085 0.000 0.992 91 V HN 0.993 nan 8.190 nan 0.000 0.426 92 G N 4.151 113.013 108.800 0.103 0.000 2.322 92 G HA2 0.596 4.589 3.960 0.055 0.000 0.309 92 G HA3 0.596 4.589 3.960 0.055 0.000 0.309 92 G C -1.219 173.732 174.900 0.085 0.000 1.121 92 G CA -0.316 44.839 45.100 0.092 0.000 0.886 92 G HN 0.571 nan 8.290 nan 0.000 0.447 93 L N 3.155 124.406 121.223 0.048 0.000 2.376 93 L HA 0.849 5.222 4.340 0.055 0.000 0.275 93 L C 0.411 177.286 176.870 0.008 0.000 0.987 93 L CA 0.841 55.695 54.840 0.023 0.000 0.828 93 L CB 1.290 43.329 42.059 -0.033 0.000 1.249 93 L HN 1.249 nan 8.230 nan 0.000 0.409 94 G N 2.700 111.519 108.800 0.032 0.000 2.236 94 G HA2 0.265 4.258 3.960 0.055 0.000 0.231 94 G HA3 0.265 4.258 3.960 0.055 0.000 0.231 94 G C -0.187 174.757 174.900 0.074 0.000 1.334 94 G CA -0.230 44.884 45.100 0.024 0.000 1.137 94 G HN 1.029 nan 8.290 nan 0.000 0.482 95 G N -0.876 107.963 108.800 0.064 0.000 2.509 95 G HA2 0.565 4.558 3.960 0.055 0.000 0.269 95 G HA3 0.565 4.558 3.960 0.055 0.000 0.269 95 G C 1.521 176.482 174.900 0.103 0.000 1.416 95 G CA 0.803 45.960 45.100 0.095 0.000 1.052 95 G HN 1.824 nan 8.290 nan 0.000 0.542 96 G N -0.506 108.363 108.800 0.115 0.000 2.442 96 G HA2 -0.172 3.821 3.960 0.055 0.000 0.219 96 G HA3 -0.172 3.821 3.960 0.055 0.000 0.219 96 G C 2.044 176.998 174.900 0.090 0.000 1.141 96 G CA 1.671 46.838 45.100 0.111 0.000 0.763 96 G HN 0.511 nan 8.290 nan 0.000 0.554 97 S N 1.166 116.912 115.700 0.077 0.000 2.351 97 S HA -0.009 4.494 4.470 0.055 0.000 0.220 97 S C -0.909 173.758 174.600 0.112 0.000 1.035 97 S CA 0.976 59.226 58.200 0.083 0.000 1.031 97 S CB -0.771 62.459 63.200 0.051 0.000 0.928 97 S HN 0.400 nan 8.310 nan 0.000 0.433 101 F N 2.580 122.516 119.950 -0.022 0.000 2.126 101 F HA -0.071 4.488 4.527 0.054 0.000 0.299 101 F C 2.206 177.979 175.800 -0.046 0.000 1.096 101 F CA 2.252 60.239 58.000 -0.022 0.000 1.255 101 F CB -0.054 38.965 39.000 0.032 0.000 0.997 101 F HN 0.039 nan 8.300 nan 0.000 0.479 102 A N 0.158 123.094 122.820 0.192 0.000 1.908 102 A HA -0.255 4.098 4.320 0.055 0.000 0.218 102 A C 2.208 179.771 177.584 -0.035 0.000 1.181 102 A CA 2.103 54.188 52.037 0.080 0.000 0.627 102 A CB -0.689 18.365 19.000 0.089 0.000 0.818 102 A HN 0.478 nan 8.150 nan 0.000 0.445 103 K N -0.318 120.039 120.400 -0.072 0.000 2.057 103 K HA -0.014 4.339 4.320 0.055 0.000 0.206 103 K C 2.332 178.818 176.600 -0.190 0.000 1.050 103 K CA 1.082 57.281 56.287 -0.146 0.000 0.935 103 K CB -0.338 32.048 32.500 -0.188 0.000 0.715 103 K HN 0.438 nan 8.250 nan 0.000 0.439 104 A N 1.193 123.875 122.820 -0.230 0.000 1.877 104 A HA -0.118 4.235 4.320 0.055 0.000 0.216 104 A C 2.415 179.841 177.584 -0.264 0.000 1.186 104 A CA 1.415 53.278 52.037 -0.290 0.000 0.620 104 A CB -0.740 18.025 19.000 -0.392 0.000 0.822 104 A HN 0.068 nan 8.150 nan 0.000 0.443 105 V N -0.025 119.708 119.914 -0.301 0.000 2.407 105 V HA -0.238 3.915 4.120 0.055 0.000 0.248 105 V C 3.014 179.049 176.094 -0.099 0.000 1.055 105 V CA 1.789 63.949 62.300 -0.233 0.000 1.049 105 V CB -1.180 30.496 31.823 -0.245 0.000 0.662 105 V HN 0.617 nan 8.190 nan 0.000 0.455 106 A N -0.329 122.454 122.820 -0.061 0.000 1.972 106 A HA -0.144 4.208 4.320 0.055 0.000 0.219 106 A C 2.348 179.996 177.584 0.106 0.000 1.169 106 A CA 2.113 54.173 52.037 0.039 0.000 0.635 106 A CB -0.466 18.567 19.000 0.055 0.000 0.810 106 A HN 0.374 nan 8.150 nan 0.000 0.446 107 V N -0.193 119.751 119.914 0.049 0.000 2.379 107 V HA -0.145 4.008 4.120 0.055 0.000 0.243 107 V C 2.466 178.600 176.094 0.067 0.000 1.035 107 V CA 1.533 63.901 62.300 0.113 0.000 1.035 107 V CB -0.723 31.120 31.823 0.035 0.000 0.673 107 V HN 0.552 nan 8.190 nan 0.000 0.457 108 L N -0.417 120.801 121.223 -0.009 0.000 2.131 108 L HA -0.157 4.216 4.340 0.055 0.000 0.210 108 L C 2.310 179.190 176.870 0.017 0.000 1.092 108 L CA 1.361 56.190 54.840 -0.017 0.000 0.759 108 L CB -0.492 41.520 42.059 -0.077 0.000 0.903 108 L HN 0.318 nan 8.230 nan 0.000 0.435 109 L N -0.439 120.806 121.223 0.037 0.000 2.313 109 L HA -0.141 4.232 4.340 0.055 0.000 0.214 109 L C 2.504 179.426 176.870 0.087 0.000 1.119 109 L CA 0.611 55.497 54.840 0.078 0.000 0.809 109 L CB -0.213 41.914 42.059 0.113 0.000 0.933 109 L HN 0.179 nan 8.230 nan 0.000 0.449 110 K N 0.424 120.879 120.400 0.091 0.000 2.099 110 K HA -0.000 4.353 4.320 0.055 0.000 0.203 110 K C 0.616 177.246 176.600 0.050 0.000 1.047 110 K CA 0.871 57.210 56.287 0.087 0.000 0.963 110 K CB 0.361 32.940 32.500 0.131 0.000 0.759 110 K HN -0.063 nan 8.250 nan 0.000 0.451 111 E N 1.723 121.955 120.200 0.054 0.000 1.998 111 E HA 0.064 4.447 4.350 0.055 0.000 0.257 111 E C -0.175 176.436 176.600 0.018 0.000 1.038 111 E CA -0.043 56.372 56.400 0.026 0.000 0.869 111 E CB 1.035 30.761 29.700 0.043 0.000 1.135 111 E HN 0.246 nan 8.360 nan 0.000 0.430 112 K N 0.525 120.932 120.400 0.012 0.000 2.360 112 K HA -0.129 4.224 4.320 0.055 0.000 0.201 112 K C 1.421 178.025 176.600 0.008 0.000 1.046 112 K CA 1.342 57.636 56.287 0.012 0.000 0.945 112 K CB 0.115 32.622 32.500 0.011 0.000 0.750 112 K HN 0.445 nan 8.250 nan 0.000 0.464 113 D N 0.911 121.314 120.400 0.004 0.000 2.339 113 D HA 0.159 4.832 4.640 0.055 0.000 0.217 113 D C 0.597 176.904 176.300 0.011 0.000 1.050 113 D CA 0.178 54.181 54.000 0.006 0.000 0.856 113 D CB -0.020 40.781 40.800 0.001 0.000 0.922 113 D HN -0.003 nan 8.370 nan 0.000 0.518 114 L N 0.973 122.203 121.223 0.012 0.000 2.379 114 L HA 0.531 4.904 4.340 0.055 0.000 0.269 114 L C 0.863 177.737 176.870 0.008 0.000 1.084 114 L CA -0.796 54.053 54.840 0.014 0.000 0.802 114 L CB 2.008 44.076 42.059 0.015 0.000 1.175 114 L HN 0.257 nan 8.230 nan 0.000 0.448 115 S N 0.094 115.804 115.700 0.017 0.000 2.739 115 S HA 0.388 4.891 4.470 0.055 0.000 0.306 115 S C 0.800 175.397 174.600 -0.006 0.000 1.115 115 S CA -0.875 57.337 58.200 0.019 0.000 0.985 115 S CB 1.690 64.922 63.200 0.053 0.000 1.133 115 S HN 0.267 nan 8.310 nan 0.000 0.541 116 V N 0.843 120.738 119.914 -0.031 0.000 2.407 116 V HA -0.110 4.043 4.120 0.055 0.000 0.248 116 V C 2.781 178.845 176.094 -0.051 0.000 1.055 116 V CA 2.416 64.609 62.300 -0.178 0.000 1.049 116 V CB -1.240 30.337 31.823 -0.410 0.000 0.662 116 V HN 0.994 nan 8.190 nan 0.000 0.455 117 E N 0.624 120.921 120.200 0.162 0.000 2.153 117 E HA -0.219 4.164 4.350 0.055 0.000 0.194 117 E C 1.781 178.534 176.600 0.256 0.000 0.988 117 E CA 1.313 57.896 56.400 0.306 0.000 0.811 117 E CB -0.333 29.506 29.700 0.232 0.000 0.746 117 E HN 0.587 nan 8.360 nan 0.000 0.466 118 D N -0.109 120.371 120.400 0.133 0.000 2.263 118 D HA -0.126 4.547 4.640 0.055 0.000 0.208 118 D C 1.777 178.122 176.300 0.076 0.000 0.971 118 D CA 0.578 54.635 54.000 0.096 0.000 0.867 118 D CB -0.043 40.789 40.800 0.054 0.000 0.929 118 D HN 0.317 nan 8.370 nan 0.000 0.492 119 L N -0.208 121.028 121.223 0.023 0.000 2.265 119 L HA -0.169 4.204 4.340 0.055 0.000 0.215 119 L C 1.730 178.503 176.870 -0.163 0.000 1.117 119 L CA 0.764 55.533 54.840 -0.118 0.000 0.782 119 L CB -0.409 41.481 42.059 -0.281 0.000 0.914 119 L HN 0.073 nan 8.230 nan 0.000 0.441 120 Y N -1.313 118.967 120.300 -0.032 0.000 2.546 120 Y HA -0.001 4.581 4.550 0.055 0.000 0.287 120 Y C 1.071 176.972 175.900 0.002 0.000 1.158 120 Y CA 0.027 58.122 58.100 -0.009 0.000 1.307 120 Y CB -0.051 38.423 38.460 0.025 0.000 1.036 120 Y HN 0.045 nan 8.280 nan 0.000 0.532 121 D N 0.623 121.098 120.400 0.125 0.000 2.443 121 D HA 0.185 4.858 4.640 0.055 0.000 0.221 121 D C 1.470 177.801 176.300 0.052 0.000 1.097 121 D CA 0.112 54.163 54.000 0.085 0.000 0.865 121 D CB 0.877 41.725 40.800 0.081 0.000 1.034 121 D HN 0.297 nan 8.370 nan 0.000 0.511 122 R N 2.514 123.039 120.500 0.041 0.000 2.139 122 R HA -0.178 4.195 4.340 0.055 0.000 0.243 122 R C 1.928 178.261 176.300 0.055 0.000 1.145 122 R CA 2.117 58.237 56.100 0.034 0.000 0.976 122 R CB -1.318 28.999 30.300 0.029 0.000 0.866 122 R HN 0.549 nan 8.270 nan 0.000 0.449 123 E N 0.669 120.902 120.200 0.055 0.000 2.110 123 E HA -0.147 4.236 4.350 0.055 0.000 0.193 123 E C 2.085 178.728 176.600 0.072 0.000 0.988 123 E CA 1.433 57.868 56.400 0.059 0.000 0.804 123 E CB -0.244 29.484 29.700 0.048 0.000 0.745 123 E HN 0.851 nan 8.360 nan 0.000 0.458 124 K N 0.145 120.586 120.400 0.069 0.000 2.296 124 K HA 0.057 4.410 4.320 0.055 0.000 0.200 124 K C 0.813 177.475 176.600 0.104 0.000 1.048 124 K CA 0.440 56.771 56.287 0.073 0.000 0.966 124 K CB 0.253 32.788 32.500 0.058 0.000 0.754 124 K HN 0.123 nan 8.250 nan 0.000 0.466 125 V N 2.375 122.357 119.914 0.114 0.000 2.229 125 V HA 0.050 4.203 4.120 0.055 0.000 0.245 125 V C 1.158 177.434 176.094 0.304 0.000 1.243 125 V CA 0.504 62.913 62.300 0.181 0.000 1.176 125 V CB 0.101 31.981 31.823 0.094 0.000 1.323 125 V HN 0.299 nan 8.190 nan 0.000 0.499 126 K N 2.375 122.958 120.400 0.305 0.000 2.262 126 K HA 0.229 4.582 4.320 0.055 0.000 0.200 126 K C 0.698 177.332 176.600 0.057 0.000 1.058 126 K CA 0.742 57.189 56.287 0.267 0.000 0.974 126 K CB 0.061 32.758 32.500 0.328 0.000 0.910 126 K HN 0.685 nan 8.250 nan 0.000 0.484 127 H N -2.083 116.969 119.070 -0.029 0.000 2.771 127 H HA 0.714 5.303 4.556 0.055 0.000 0.367 127 H C -0.870 174.477 175.328 0.032 0.000 1.172 127 H CA -0.810 55.073 56.048 -0.274 0.000 1.186 127 H CB 1.207 30.860 29.762 -0.181 0.000 1.790 127 H HN 0.639 nan 8.280 nan 0.000 0.556 128 W N -0.350 121.019 121.300 0.116 0.000 3.173 128 W HA 0.481 5.175 4.660 0.057 0.000 0.313 128 W C -2.443 174.117 176.519 0.070 0.000 1.228 128 W CA -1.082 56.303 57.345 0.066 0.000 1.185 128 W CB 0.299 29.773 29.460 0.022 0.000 1.390 128 W HN 0.448 nan 8.180 nan 0.000 0.568 129 L N 2.528 123.960 121.223 0.348 0.000 2.395 129 L HA 0.464 4.836 4.340 0.055 0.000 0.269 129 L C -1.778 175.324 176.870 0.387 0.000 1.133 129 L CA -1.762 53.246 54.840 0.279 0.000 0.812 129 L CB 0.381 42.580 42.059 0.234 0.000 1.125 129 L HN 0.071 nan 8.230 nan 0.000 0.452 130 P HA 0.068 nan 4.420 nan 0.000 0.269 130 P C -0.972 176.495 177.300 0.278 0.000 1.215 130 P CA -0.094 63.179 63.100 0.288 0.000 0.780 130 P CB 0.770 32.574 31.700 0.175 0.000 0.898 131 V N 3.321 123.351 119.914 0.193 0.000 2.604 131 V HA 0.362 4.515 4.120 0.055 0.000 0.305 131 V C -0.106 176.094 176.094 0.177 0.000 1.043 131 V CA -0.605 61.798 62.300 0.172 0.000 0.888 131 V CB 2.336 34.202 31.823 0.070 0.000 0.995 131 V HN 0.187 nan 8.190 nan 0.000 0.429 132 V N 3.953 124.022 119.914 0.259 0.000 2.495 132 V HA 0.570 4.723 4.120 0.055 0.000 0.298 132 V C -0.455 175.794 176.094 0.257 0.000 1.031 132 V CA -0.628 61.861 62.300 0.315 0.000 0.871 132 V CB 1.948 34.041 31.823 0.450 0.000 0.988 132 V HN 0.837 nan 8.190 nan 0.000 0.432 133 E N 4.770 125.114 120.200 0.239 0.000 2.199 133 E HA 0.581 4.964 4.350 0.055 0.000 0.269 133 E C -1.050 175.704 176.600 0.256 0.000 0.899 133 E CA -0.462 56.056 56.400 0.195 0.000 0.772 133 E CB 2.985 32.760 29.700 0.124 0.000 1.155 133 E HN 0.534 nan 8.360 nan 0.000 0.408 134 I N 4.147 124.856 120.570 0.233 0.000 2.623 134 I HA 0.191 4.394 4.170 0.055 0.000 0.275 134 I C -2.324 173.942 176.117 0.247 0.000 1.108 134 I CA -1.965 59.499 61.300 0.274 0.000 1.120 134 I CB 1.689 39.829 38.000 0.234 0.000 1.249 134 I HN 0.033 nan 8.210 nan 0.000 0.500 135 P HA 0.119 nan 4.420 nan 0.000 0.275 135 P C 0.422 177.968 177.300 0.410 0.000 1.228 135 P CA 0.057 63.356 63.100 0.332 0.000 0.786 135 P CB 1.371 33.282 31.700 0.352 0.000 0.927 136 T N -2.811 111.892 114.554 0.249 0.000 3.111 136 T HA 0.184 4.567 4.350 0.055 0.000 0.284 136 T C 0.471 175.180 174.700 0.015 0.000 0.983 136 T CA -0.083 62.080 62.100 0.105 0.000 0.900 136 T CB -0.516 68.367 68.868 0.025 0.000 1.132 136 T HN 0.552 nan 8.240 nan 0.000 0.531 137 T N -0.738 113.897 114.554 0.136 0.000 2.916 137 T HA 0.797 5.180 4.350 0.055 0.000 0.292 137 T C -0.644 174.212 174.700 0.259 0.000 1.064 137 T CA -0.698 61.469 62.100 0.112 0.000 1.011 137 T CB 2.005 70.943 68.868 0.117 0.000 1.152 137 T HN 0.360 nan 8.240 nan 0.000 0.510 138 A N 0.737 123.684 122.820 0.213 0.000 3.105 138 A HA 0.860 5.213 4.320 0.055 0.000 0.336 138 A C 0.408 178.124 177.584 0.219 0.000 1.042 138 A CA -0.142 52.094 52.037 0.332 0.000 0.851 138 A CB -0.359 18.846 19.000 0.341 0.000 1.068 138 A HN 1.817 nan 8.150 nan 0.000 0.477 139 G N -0.670 108.245 108.800 0.192 0.000 2.340 139 G HA2 0.410 4.403 3.960 0.055 0.000 0.300 139 G HA3 0.410 4.403 3.960 0.055 0.000 0.300 139 G C 0.328 175.362 174.900 0.223 0.000 1.488 139 G CA 0.395 45.637 45.100 0.236 0.000 0.878 139 G HN 0.900 nan 8.290 nan 0.000 0.618 140 T N -2.374 112.337 114.554 0.262 0.000 3.043 140 T HA 0.373 4.756 4.350 0.055 0.000 0.263 140 T C 2.139 177.073 174.700 0.389 0.000 1.094 140 T CA 1.571 63.890 62.100 0.365 0.000 1.127 140 T CB 0.024 69.071 68.868 0.299 0.000 0.905 140 T HN 2.715 nan 8.240 nan 0.000 0.490 141 G N 0.881 109.835 108.800 0.257 0.000 2.155 141 G HA2 -0.342 3.651 3.960 0.055 0.000 0.257 141 G HA3 -0.342 3.651 3.960 0.055 0.000 0.257 141 G C 1.005 175.970 174.900 0.108 0.000 0.983 141 G CA 0.899 46.103 45.100 0.175 0.000 0.676 141 G HN 0.702 nan 8.290 nan 0.000 0.528 142 S N 0.506 116.279 115.700 0.121 0.000 2.440 142 S HA -0.134 4.369 4.470 0.055 0.000 0.238 142 S C 2.301 176.910 174.600 0.016 0.000 1.010 142 S CA 1.768 60.004 58.200 0.059 0.000 0.972 142 S CB -0.222 63.026 63.200 0.081 0.000 0.774 142 S HN 0.817 nan 8.310 nan 0.000 0.501 143 E N 1.106 121.334 120.200 0.047 0.000 2.338 143 E HA -0.080 4.302 4.350 0.055 0.000 0.197 143 E C 1.258 177.864 176.600 0.010 0.000 1.007 143 E CA 1.291 57.713 56.400 0.037 0.000 0.849 143 E CB -0.396 29.338 29.700 0.057 0.000 0.774 143 E HN 0.600 nan 8.360 nan 0.000 0.506 144 V N -1.160 118.754 119.914 0.000 0.000 3.078 144 V HA 0.342 4.495 4.120 0.055 0.000 0.344 144 V C 0.295 176.397 176.094 0.014 0.000 1.409 144 V CA 0.010 62.325 62.300 0.025 0.000 1.146 144 V CB -0.282 31.547 31.823 0.009 0.000 1.126 144 V HN 0.237 nan 8.190 nan 0.000 0.513 145 T N -2.508 111.930 114.554 -0.194 0.000 2.916 145 T HA 0.684 5.067 4.350 0.055 0.000 0.292 145 T C -2.648 171.479 174.700 -0.955 0.000 1.064 145 T CA -1.588 60.152 62.100 -0.599 0.000 1.011 145 T CB 2.680 71.244 68.868 -0.506 0.000 1.152 145 T HN 0.078 nan 8.240 nan 0.000 0.510 146 P HA 0.237 nan 4.420 nan 0.000 0.272 146 P C -0.638 176.230 177.300 -0.720 0.000 1.408 146 P CA -0.348 62.040 63.100 -1.186 0.000 0.996 146 P CB -0.254 30.590 31.700 -1.427 0.000 1.481 147 Y N -0.270 119.803 120.300 -0.378 0.000 2.307 147 Y HA 0.496 5.077 4.550 0.053 0.000 0.324 147 Y C 1.099 176.868 175.900 -0.218 0.000 1.238 147 Y CA -0.797 57.142 58.100 -0.268 0.000 1.280 147 Y CB 1.136 39.475 38.460 -0.201 0.000 1.248 147 Y HN -0.178 nan 8.280 nan 0.000 0.508 148 S N 2.134 117.819 115.700 -0.027 0.000 2.575 148 S HA 0.647 5.150 4.470 0.055 0.000 0.278 148 S C -1.565 172.981 174.600 -0.091 0.000 1.139 148 S CA -0.486 57.661 58.200 -0.088 0.000 0.954 148 S CB 0.466 63.560 63.200 -0.177 0.000 1.054 148 S HN 0.463 nan 8.310 nan 0.000 0.483 149 I N 4.960 125.498 120.570 -0.054 0.000 2.436 149 I HA 0.584 4.787 4.170 0.055 0.000 0.289 149 I C -0.576 175.530 176.117 -0.018 0.000 1.010 149 I CA -0.189 61.079 61.300 -0.053 0.000 1.098 149 I CB 1.628 39.577 38.000 -0.084 0.000 1.266 149 I HN 0.582 nan 8.210 nan 0.000 0.434 150 L N 4.018 125.269 121.223 0.047 0.000 2.327 150 L HA 0.664 5.037 4.340 0.055 0.000 0.258 150 L C -0.320 176.682 176.870 0.219 0.000 1.024 150 L CA -0.835 54.091 54.840 0.143 0.000 0.825 150 L CB 2.296 44.440 42.059 0.141 0.000 1.386 150 L HN 0.363 nan 8.230 nan 0.000 0.417 151 T N 0.428 115.116 114.554 0.224 0.000 2.744 151 T HA 0.274 4.657 4.350 0.055 0.000 0.291 151 T C -0.504 174.255 174.700 0.098 0.000 0.957 151 T CA -0.690 61.482 62.100 0.119 0.000 1.002 151 T CB 0.717 69.620 68.868 0.058 0.000 0.919 151 T HN 0.604 nan 8.240 nan 0.000 0.468 152 D N 3.508 123.826 120.400 -0.136 0.000 2.398 152 D HA 0.177 4.850 4.640 0.055 0.000 0.247 152 D C -1.797 174.211 176.300 -0.485 0.000 1.227 152 D CA -2.230 51.315 54.000 -0.758 0.000 0.980 152 D CB 0.034 40.424 40.800 -0.683 0.000 1.106 152 D HN 0.092 nan 8.370 nan 0.000 0.493 153 P HA -0.147 nan 4.420 nan 0.000 0.217 153 P C 0.562 177.759 177.300 -0.172 0.000 1.148 153 P CA 1.492 64.427 63.100 -0.275 0.000 0.828 153 P CB 0.070 31.618 31.700 -0.254 0.000 0.783 154 E N -1.714 118.377 120.200 -0.182 0.000 2.516 154 E HA 0.143 4.526 4.350 0.055 0.000 0.199 154 E C 1.350 177.906 176.600 -0.073 0.000 1.069 154 E CA 0.718 57.054 56.400 -0.106 0.000 0.876 154 E CB -0.779 28.863 29.700 -0.097 0.000 0.843 154 E HN 0.171 nan 8.360 nan 0.000 0.530 155 G N 0.888 109.634 108.800 -0.089 0.000 2.136 155 G HA2 -0.256 3.737 3.960 0.055 0.000 0.242 155 G HA3 -0.256 3.737 3.960 0.055 0.000 0.242 155 G C -0.302 174.574 174.900 -0.041 0.000 0.989 155 G CA -0.175 44.896 45.100 -0.048 0.000 0.682 155 G HN 0.184 nan 8.290 nan 0.000 0.522 156 N N 0.552 119.214 118.700 -0.064 0.000 2.430 156 N HA 0.364 5.137 4.740 0.055 0.000 0.292 156 N C -0.059 175.410 175.510 -0.069 0.000 1.051 156 N CA -0.510 52.510 53.050 -0.050 0.000 0.917 156 N CB 1.152 39.618 38.487 -0.036 0.000 1.164 156 N HN 0.007 nan 8.380 nan 0.000 0.484 157 K N 2.321 122.642 120.400 -0.132 0.000 2.383 157 K HA 0.184 4.537 4.320 0.055 0.000 0.286 157 K C 0.035 176.519 176.600 -0.192 0.000 1.051 157 K CA 0.163 56.285 56.287 -0.274 0.000 0.974 157 K CB 0.652 32.701 32.500 -0.751 0.000 0.968 157 K HN 0.413 nan 8.250 nan 0.000 0.475 158 R N 1.044 121.537 120.500 -0.011 0.000 2.502 158 R HA 0.370 4.743 4.340 0.055 0.000 0.300 158 R C 0.082 176.531 176.300 0.248 0.000 0.984 158 R CA -0.645 55.556 56.100 0.167 0.000 0.882 158 R CB 1.959 32.401 30.300 0.237 0.000 1.180 158 R HN 0.696 nan 8.270 nan 0.000 0.444 159 G N 1.109 110.004 108.800 0.158 0.000 2.437 159 G HA2 0.568 4.561 3.960 0.055 0.000 0.319 159 G HA3 0.568 4.561 3.960 0.055 0.000 0.319 159 G C -0.337 174.543 174.900 -0.034 0.000 1.158 159 G CA -0.433 44.684 45.100 0.029 0.000 0.899 159 G HN 0.787 nan 8.290 nan 0.000 0.502 160 C N -1.515 117.667 119.300 -0.196 0.000 3.171 160 C HA 0.885 5.378 4.460 0.055 0.000 0.308 160 C C -0.035 174.875 174.990 -0.133 0.000 1.334 160 C CA -0.842 58.018 59.018 -0.263 0.000 1.473 160 C CB 1.282 28.639 27.740 -0.638 0.000 1.866 160 C HN 0.697 nan 8.230 nan 0.000 0.465 161 T N 2.687 117.179 114.554 -0.103 0.000 2.758 161 T HA 0.628 5.011 4.350 0.055 0.000 0.285 161 T C -0.169 174.409 174.700 -0.203 0.000 0.981 161 T CA -0.107 61.953 62.100 -0.066 0.000 0.965 161 T CB 0.514 69.384 68.868 0.003 0.000 0.927 161 T HN 0.592 nan 8.240 nan 0.000 0.448 165 P HA 0.194 nan 4.420 nan 0.000 0.269 165 P C 0.512 177.788 177.300 -0.040 0.000 1.209 165 P CA -0.218 62.881 63.100 -0.001 0.000 0.776 165 P CB 0.888 32.597 31.700 0.015 0.000 0.876 166 V N 1.150 120.998 119.914 -0.111 0.000 2.379 166 V HA -0.092 4.061 4.120 0.055 0.000 0.245 166 V C 0.286 176.071 176.094 -0.516 0.000 1.044 166 V CA 1.414 63.494 62.300 -0.367 0.000 1.036 166 V CB -0.883 30.612 31.823 -0.546 0.000 0.664 166 V HN 0.497 nan 8.190 nan 0.000 0.453 167 Y N -1.314 118.990 120.300 0.008 0.000 2.512 167 Y HA 0.743 5.326 4.550 0.054 0.000 0.348 167 Y C -0.140 175.676 175.900 -0.141 0.000 0.990 167 Y CA -0.740 57.306 58.100 -0.090 0.000 1.033 167 Y CB 1.831 40.260 38.460 -0.052 0.000 1.259 167 Y HN -0.032 nan 8.280 nan 0.000 0.461 168 A N 2.800 125.544 122.820 -0.125 0.000 2.356 168 A HA 0.831 5.184 4.320 0.055 0.000 0.310 168 A C -1.858 175.569 177.584 -0.262 0.000 1.075 168 A CA -0.566 51.421 52.037 -0.083 0.000 0.746 168 A CB 0.438 19.415 19.000 -0.038 0.000 1.221 168 A HN 0.614 nan 8.150 nan 0.000 0.443 169 F N 2.098 122.165 119.950 0.195 0.000 2.460 169 F HA 0.541 5.100 4.527 0.054 0.000 0.341 169 F C -0.538 175.327 175.800 0.110 0.000 1.130 169 F CA -0.455 57.644 58.000 0.165 0.000 0.962 169 F CB 1.942 41.012 39.000 0.117 0.000 1.171 169 F HN 0.295 nan 8.300 nan 0.000 0.436 170 L N 3.838 125.149 121.223 0.147 0.000 2.294 170 L HA 0.390 4.763 4.340 0.055 0.000 0.283 170 L C -0.617 176.122 176.870 -0.218 0.000 1.015 170 L CA -0.239 54.589 54.840 -0.020 0.000 0.831 170 L CB 1.075 42.934 42.059 -0.334 0.000 1.217 170 L HN 0.421 nan 8.230 nan 0.000 0.420 171 D N 5.341 125.669 120.400 -0.119 0.000 2.441 171 D HA 0.286 4.959 4.640 0.055 0.000 0.231 171 D C -1.694 174.266 176.300 -0.567 0.000 1.073 171 D CA -1.952 51.721 54.000 -0.545 0.000 0.850 171 D CB 2.369 42.545 40.800 -1.040 0.000 1.062 171 D HN 0.193 nan 8.370 nan 0.000 0.524 172 P HA -0.160 nan 4.420 nan 0.000 0.219 172 P C 1.110 177.758 177.300 -1.086 0.000 1.146 172 P CA 0.708 63.466 63.100 -0.570 0.000 0.808 172 P CB 0.504 32.123 31.700 -0.136 0.000 0.779 173 R N -0.747 119.179 120.500 -0.956 0.000 2.127 173 R HA -0.138 4.235 4.340 0.055 0.000 0.238 173 R C 2.627 178.548 176.300 -0.631 0.000 1.134 173 R CA 1.388 56.909 56.100 -0.965 0.000 0.975 173 R CB -0.935 29.133 30.300 -0.388 0.000 0.865 173 R HN 0.385 nan 8.270 nan 0.000 0.447 174 Y N 0.225 120.224 120.300 -0.502 0.000 2.333 174 Y HA -0.183 4.400 4.550 0.055 0.000 0.290 174 Y C 2.747 178.421 175.900 -0.375 0.000 1.144 174 Y CA 0.938 58.831 58.100 -0.345 0.000 1.228 174 Y CB -0.185 38.124 38.460 -0.250 0.000 0.985 174 Y HN 0.244 nan 8.280 nan 0.000 0.542 175 T N -3.460 110.825 114.554 -0.448 0.000 3.088 175 T HA -0.119 4.264 4.350 0.055 0.000 0.259 175 T C 1.160 175.810 174.700 -0.083 0.000 1.122 175 T CA 0.430 62.327 62.100 -0.338 0.000 1.095 175 T CB -0.544 68.007 68.868 -0.528 0.000 0.930 175 T HN 0.213 nan 8.240 nan 0.000 0.508 176 Y N 3.517 123.767 120.300 -0.083 0.000 2.497 176 Y HA 0.158 4.733 4.550 0.043 0.000 0.292 176 Y C 1.995 177.880 175.900 -0.026 0.000 1.137 176 Y CA -0.516 57.558 58.100 -0.044 0.000 1.285 176 Y CB -1.126 37.315 38.460 -0.032 0.000 0.991 176 Y HN 0.452 nan 8.280 nan 0.000 0.556 180 D N 1.007 121.412 120.400 0.008 0.000 2.144 180 D HA -0.044 4.629 4.640 0.055 0.000 0.199 180 D C 1.639 177.941 176.300 0.003 0.000 0.984 180 D CA 1.929 55.932 54.000 0.006 0.000 0.834 180 D CB -0.192 40.608 40.800 -0.000 0.000 0.955 180 D HN 0.708 nan 8.370 nan 0.000 0.465 181 E N 0.260 120.460 120.200 0.002 0.000 2.051 181 E HA -0.125 4.258 4.350 0.055 0.000 0.192 181 E C 1.895 178.497 176.600 0.003 0.000 0.991 181 E CA 0.490 56.889 56.400 -0.002 0.000 0.799 181 E CB -0.358 29.341 29.700 -0.001 0.000 0.748 181 E HN 0.165 nan 8.360 nan 0.000 0.449 182 L N 0.249 121.478 121.223 0.010 0.000 2.093 182 L HA -0.099 4.274 4.340 0.055 0.000 0.208 182 L C 2.138 179.023 176.870 0.025 0.000 1.085 182 L CA 2.123 56.974 54.840 0.018 0.000 0.755 182 L CB -0.894 41.177 42.059 0.020 0.000 0.904 182 L HN 0.158 nan 8.230 nan 0.000 0.435 183 T N -0.203 114.366 114.554 0.025 0.000 2.746 183 T HA -0.185 4.198 4.350 0.055 0.000 0.267 183 T C 1.763 176.482 174.700 0.032 0.000 1.039 183 T CA 1.672 63.794 62.100 0.036 0.000 1.142 183 T CB -0.391 68.500 68.868 0.037 0.000 0.866 183 T HN 0.321 nan 8.240 nan 0.000 0.444 184 L N 1.010 122.240 121.223 0.012 0.000 1.994 184 L HA 0.014 4.387 4.340 0.055 0.000 0.208 184 L C 2.585 179.448 176.870 -0.012 0.000 1.071 184 L CA 2.004 56.841 54.840 -0.005 0.000 0.745 184 L CB -1.205 40.839 42.059 -0.025 0.000 0.892 184 L HN 0.158 nan 8.230 nan 0.000 0.431 185 S N -1.253 114.439 115.700 -0.014 0.000 2.348 185 S HA -0.211 4.291 4.470 0.055 0.000 0.221 185 S C 2.058 176.651 174.600 -0.010 0.000 1.033 185 S CA 2.040 60.224 58.200 -0.026 0.000 1.010 185 S CB -0.714 62.478 63.200 -0.012 0.000 0.891 185 S HN 0.810 nan 8.310 nan 0.000 0.442 186 T N -1.205 113.365 114.554 0.028 0.000 2.867 186 T HA 0.053 4.436 4.350 0.055 0.000 0.268 186 T C 1.926 176.657 174.700 0.050 0.000 1.057 186 T CA 1.447 63.581 62.100 0.056 0.000 1.136 186 T CB -1.099 67.823 68.868 0.089 0.000 0.874 186 T HN 0.393 nan 8.240 nan 0.000 0.466 187 G N 0.847 109.678 108.800 0.053 0.000 2.408 187 G HA2 -0.076 3.917 3.960 0.055 0.000 0.217 187 G HA3 -0.076 3.917 3.960 0.055 0.000 0.217 187 G C 1.599 176.529 174.900 0.050 0.000 1.150 187 G CA 0.779 45.924 45.100 0.075 0.000 0.776 187 G HN 0.493 nan 8.290 nan 0.000 0.542 188 V N 0.980 120.893 119.914 -0.000 0.000 2.667 188 V HA -0.094 4.059 4.120 0.055 0.000 0.252 188 V C 2.430 178.459 176.094 -0.108 0.000 1.065 188 V CA 1.919 64.194 62.300 -0.042 0.000 1.083 188 V CB -0.018 31.752 31.823 -0.089 0.000 0.692 188 V HN 0.362 nan 8.190 nan 0.000 0.468 189 D N 0.864 121.181 120.400 -0.139 0.000 2.097 189 D HA -0.136 4.537 4.640 0.055 0.000 0.195 189 D C 2.183 178.256 176.300 -0.378 0.000 0.989 189 D CA 1.662 55.501 54.000 -0.268 0.000 0.827 189 D CB -0.096 40.617 40.800 -0.145 0.000 0.966 189 D HN 0.334 nan 8.370 nan 0.000 0.456 190 A N 0.591 123.315 122.820 -0.160 0.000 1.908 190 A HA -0.123 4.230 4.320 0.055 0.000 0.218 190 A C 2.456 180.058 177.584 0.030 0.000 1.181 190 A CA 1.447 53.462 52.037 -0.037 0.000 0.627 190 A CB -1.035 18.021 19.000 0.093 0.000 0.818 190 A HN 0.437 nan 8.150 nan 0.000 0.445 191 L N 0.470 121.717 121.223 0.040 0.000 2.012 191 L HA -0.215 4.158 4.340 0.055 0.000 0.210 191 L C 2.867 179.766 176.870 0.050 0.000 1.073 191 L CA 2.375 57.265 54.840 0.084 0.000 0.748 191 L CB -0.361 41.734 42.059 0.060 0.000 0.891 191 L HN 0.567 nan 8.230 nan 0.000 0.431 192 S N -1.678 114.019 115.700 -0.005 0.000 2.382 192 S HA -0.274 4.229 4.470 0.055 0.000 0.228 192 S C 1.758 176.474 174.600 0.193 0.000 1.027 192 S CA 1.400 59.636 58.200 0.060 0.000 0.991 192 S CB -1.097 62.131 63.200 0.047 0.000 0.823 192 S HN 0.659 nan 8.310 nan 0.000 0.469 193 H N 1.604 120.758 119.070 0.140 0.000 2.321 193 H HA 0.058 4.649 4.556 0.058 0.000 0.300 193 H C 2.679 178.060 175.328 0.087 0.000 1.087 193 H CA 0.947 57.050 56.048 0.091 0.000 1.319 193 H CB -0.284 29.546 29.762 0.114 0.000 1.379 193 H HN 0.599 nan 8.280 nan 0.000 0.501 194 A N 0.629 123.589 122.820 0.233 0.000 1.877 194 A HA -0.128 4.225 4.320 0.055 0.000 0.216 194 A C 2.634 180.323 177.584 0.175 0.000 1.186 194 A CA 1.497 53.638 52.037 0.173 0.000 0.620 194 A CB -0.778 18.309 19.000 0.145 0.000 0.822 194 A HN 0.194 nan 8.150 nan 0.000 0.443 195 V N 0.179 120.191 119.914 0.164 0.000 2.307 195 V HA -0.258 3.895 4.120 0.055 0.000 0.245 195 V C 2.425 178.623 176.094 0.174 0.000 1.045 195 V CA 2.288 64.689 62.300 0.168 0.000 1.024 195 V CB -0.865 31.009 31.823 0.086 0.000 0.651 195 V HN 0.633 nan 8.190 nan 0.000 0.449 196 E N 0.260 120.542 120.200 0.137 0.000 2.106 196 E HA -0.138 4.245 4.350 0.055 0.000 0.192 196 E C 2.313 178.969 176.600 0.094 0.000 0.984 196 E CA 1.175 57.636 56.400 0.103 0.000 0.806 196 E CB -0.456 29.293 29.700 0.082 0.000 0.750 196 E HN 0.649 nan 8.360 nan 0.000 0.458 197 G N 0.440 109.308 108.800 0.113 0.000 2.408 197 G HA2 -0.287 3.706 3.960 0.055 0.000 0.217 197 G HA3 -0.287 3.706 3.960 0.055 0.000 0.217 197 G C 1.373 176.349 174.900 0.127 0.000 1.150 197 G CA 0.606 45.766 45.100 0.099 0.000 0.776 197 G HN 0.255 nan 8.290 nan 0.000 0.542 198 Y N 0.957 121.279 120.300 0.036 0.000 2.263 198 Y HA 0.126 4.714 4.550 0.064 0.000 0.292 198 Y C 2.379 178.294 175.900 0.024 0.000 1.130 198 Y CA 1.053 59.168 58.100 0.025 0.000 1.179 198 Y CB -0.041 38.441 38.460 0.036 0.000 0.998 198 Y HN 0.096 nan 8.280 nan 0.000 0.532 199 L N -0.072 121.170 121.223 0.032 0.000 2.446 199 L HA 0.034 4.407 4.340 0.055 0.000 0.219 199 L C 1.232 178.079 176.870 -0.038 0.000 1.116 199 L CA 0.354 55.167 54.840 -0.045 0.000 0.844 199 L CB -0.702 41.393 42.059 0.059 0.000 0.970 199 L HN 0.130 nan 8.230 nan 0.000 0.457 200 S N 0.017 115.711 115.700 -0.010 0.000 2.566 200 S HA 0.013 4.516 4.470 0.055 0.000 0.280 200 S C 1.070 175.659 174.600 -0.019 0.000 1.343 200 S CA -0.380 57.818 58.200 -0.003 0.000 1.036 200 S CB 0.771 63.975 63.200 0.006 0.000 0.866 200 S HN 0.226 nan 8.310 nan 0.000 0.526 201 R N 1.074 121.574 120.500 0.000 0.000 2.237 201 R HA 0.028 4.401 4.340 0.055 0.000 0.219 201 R C 1.299 177.604 176.300 0.008 0.000 1.080 201 R CA 0.956 57.058 56.100 0.003 0.000 0.995 201 R CB -0.178 30.134 30.300 0.020 0.000 0.875 201 R HN 0.655 nan 8.270 nan 0.000 0.462 202 K N 0.865 121.271 120.400 0.011 0.000 2.437 202 K HA 0.058 4.411 4.320 0.055 0.000 0.198 202 K C 0.112 176.726 176.600 0.023 0.000 1.024 202 K CA -0.095 56.209 56.287 0.029 0.000 1.148 202 K CB 0.667 33.186 32.500 0.031 0.000 0.860 202 K HN 0.094 nan 8.250 nan 0.000 0.515 203 S N 1.065 116.757 115.700 -0.012 0.000 2.568 203 S HA 0.067 4.570 4.470 0.055 0.000 0.282 203 S C 0.376 174.938 174.600 -0.064 0.000 1.338 203 S CA -0.485 57.690 58.200 -0.042 0.000 1.045 203 S CB 0.775 63.910 63.200 -0.109 0.000 0.873 203 S HN 0.266 nan 8.310 nan 0.000 0.516 204 T N -1.428 113.056 114.554 -0.116 0.000 2.901 204 T HA 0.598 4.981 4.350 0.055 0.000 0.293 204 T C -2.648 171.803 174.700 -0.414 0.000 1.084 204 T CA -2.030 59.879 62.100 -0.318 0.000 1.008 204 T CB 1.417 70.108 68.868 -0.295 0.000 1.170 204 T HN 0.253 nan 8.240 nan 0.000 0.509 205 P HA 0.049 nan 4.420 nan 0.000 0.215 205 P C -1.579 175.505 177.300 -0.361 0.000 1.157 205 P CA 1.265 64.073 63.100 -0.487 0.000 0.868 205 P CB -1.037 30.326 31.700 -0.560 0.000 0.788 206 P HA -0.137 nan 4.420 nan 0.000 0.216 206 P C 1.776 179.030 177.300 -0.076 0.000 1.153 206 P CA 1.898 64.843 63.100 -0.259 0.000 0.848 206 P CB -0.598 30.917 31.700 -0.309 0.000 0.787 207 S N -1.143 114.552 115.700 -0.010 0.000 2.402 207 S HA -0.154 4.349 4.470 0.055 0.000 0.229 207 S C 1.703 176.337 174.600 0.057 0.000 1.021 207 S CA 1.342 59.582 58.200 0.066 0.000 0.974 207 S CB -1.328 61.920 63.200 0.080 0.000 0.800 207 S HN 0.016 nan 8.310 nan 0.000 0.484 208 D N 2.470 122.888 120.400 0.031 0.000 2.117 208 D HA 0.086 4.759 4.640 0.055 0.000 0.197 208 D C 2.294 178.638 176.300 0.073 0.000 0.987 208 D CA 1.430 55.519 54.000 0.149 0.000 0.829 208 D CB -0.712 40.163 40.800 0.126 0.000 0.961 208 D HN 0.524 nan 8.370 nan 0.000 0.460 209 A N 0.501 123.317 122.820 -0.008 0.000 1.883 209 A HA -0.146 4.207 4.320 0.055 0.000 0.217 209 A C 2.367 179.928 177.584 -0.039 0.000 1.186 209 A CA 1.091 53.104 52.037 -0.040 0.000 0.624 209 A CB -0.828 18.126 19.000 -0.076 0.000 0.822 209 A HN 0.235 nan 8.150 nan 0.000 0.444 210 L N -0.947 120.265 121.223 -0.018 0.000 2.093 210 L HA -0.138 4.235 4.340 0.055 0.000 0.208 210 L C 3.048 179.918 176.870 -0.000 0.000 1.085 210 L CA 0.930 55.766 54.840 -0.007 0.000 0.755 210 L CB -0.494 41.583 42.059 0.030 0.000 0.904 210 L HN 0.432 nan 8.230 nan 0.000 0.435 211 A N 0.289 123.122 122.820 0.021 0.000 1.898 211 A HA -0.136 4.217 4.320 0.055 0.000 0.216 211 A C 2.229 179.759 177.584 -0.090 0.000 1.181 211 A CA 1.302 53.350 52.037 0.018 0.000 0.620 211 A CB -0.570 18.493 19.000 0.105 0.000 0.819 211 A HN 0.320 nan 8.150 nan 0.000 0.442 212 I N -0.640 119.835 120.570 -0.158 0.000 2.179 212 I HA -0.246 3.957 4.170 0.055 0.000 0.242 212 I C 2.576 178.592 176.117 -0.167 0.000 1.088 212 I CA 1.851 63.004 61.300 -0.246 0.000 1.357 212 I CB -0.248 37.620 38.000 -0.221 0.000 1.051 212 I HN 0.407 nan 8.210 nan 0.000 0.409 213 E N 1.679 121.812 120.200 -0.111 0.000 2.077 213 E HA -0.075 4.308 4.350 0.055 0.000 0.193 213 E C 1.219 177.772 176.600 -0.078 0.000 0.989 213 E CA 1.001 57.346 56.400 -0.093 0.000 0.800 213 E CB -0.148 29.508 29.700 -0.074 0.000 0.746 213 E HN 0.429 nan 8.360 nan 0.000 0.452 217 I N 2.114 122.633 120.570 -0.085 0.000 2.179 217 I HA -0.239 3.964 4.170 0.055 0.000 0.242 217 I C 2.265 178.385 176.117 0.004 0.000 1.088 217 I CA 1.605 62.886 61.300 -0.033 0.000 1.357 217 I CB -0.200 37.793 38.000 -0.011 0.000 1.051 217 I HN 0.142 nan 8.210 nan 0.000 0.409 218 I N -0.090 120.502 120.570 0.036 0.000 2.226 218 I HA -0.350 3.853 4.170 0.055 0.000 0.245 218 I C 2.713 178.920 176.117 0.151 0.000 1.100 218 I CA 1.440 62.822 61.300 0.137 0.000 1.374 218 I CB -0.745 37.395 38.000 0.233 0.000 1.057 218 I HN 0.381 nan 8.210 nan 0.000 0.413 219 H N 2.149 121.119 119.070 -0.167 0.000 2.352 219 H HA -0.147 4.463 4.556 0.090 0.000 0.299 219 H C 2.246 177.540 175.328 -0.056 0.000 1.097 219 H CA 1.642 57.482 56.048 -0.347 0.000 1.311 219 H CB 0.143 29.390 29.762 -0.858 0.000 1.377 219 H HN 0.278 nan 8.280 nan 0.000 0.504 220 R N -0.267 120.101 120.500 -0.221 0.000 2.153 220 R HA 0.007 4.380 4.340 0.055 0.000 0.218 220 R C 1.470 177.727 176.300 -0.071 0.000 1.072 220 R CA 0.914 56.897 56.100 -0.196 0.000 0.990 220 R CB 0.173 30.415 30.300 -0.098 0.000 0.889 220 R HN 0.481 nan 8.270 nan 0.000 0.452 221 N N -0.125 118.579 118.700 0.007 0.000 2.273 221 N HA -0.025 4.748 4.740 0.055 0.000 0.192 221 N C 1.474 177.037 175.510 0.089 0.000 1.132 221 N CA 0.045 53.123 53.050 0.047 0.000 0.887 221 N CB 0.369 38.891 38.487 0.059 0.000 1.048 221 N HN 0.021 nan 8.380 nan 0.000 0.490 222 L N 2.929 124.246 121.223 0.156 0.000 2.012 222 L HA -0.009 4.364 4.340 0.055 0.000 0.210 222 L C -0.917 176.003 176.870 0.082 0.000 1.073 222 L CA 2.163 57.099 54.840 0.160 0.000 0.748 222 L CB -1.355 40.869 42.059 0.275 0.000 0.891 222 L HN -0.026 nan 8.230 nan 0.000 0.431 223 P HA -0.185 nan 4.420 nan 0.000 0.215 223 P C 1.394 178.695 177.300 0.002 0.000 1.157 223 P CA 1.782 64.879 63.100 -0.005 0.000 0.868 223 P CB -0.025 31.669 31.700 -0.011 0.000 0.788 224 K N -0.761 119.647 120.400 0.013 0.000 2.155 224 K HA 0.013 4.366 4.320 0.055 0.000 0.203 224 K C 2.107 178.715 176.600 0.013 0.000 1.052 224 K CA 1.171 57.462 56.287 0.006 0.000 0.948 224 K CB -0.500 32.002 32.500 0.003 0.000 0.728 224 K HN 0.034 nan 8.250 nan 0.000 0.448 225 A N 1.625 124.465 122.820 0.033 0.000 1.902 225 A HA -0.134 4.219 4.320 0.055 0.000 0.217 225 A C 2.079 179.682 177.584 0.032 0.000 1.181 225 A CA 1.192 53.257 52.037 0.046 0.000 0.623 225 A CB -0.546 18.500 19.000 0.077 0.000 0.818 225 A HN 0.159 nan 8.150 nan 0.000 0.443 226 I N -0.176 120.408 120.570 0.023 0.000 2.286 226 I HA -0.261 3.942 4.170 0.055 0.000 0.248 226 I C 2.250 178.368 176.117 0.002 0.000 1.115 226 I CA 1.516 62.822 61.300 0.010 0.000 1.392 226 I CB -0.454 37.542 38.000 -0.006 0.000 1.065 226 I HN 0.442 nan 8.210 nan 0.000 0.418 227 E N 0.435 120.633 120.200 -0.003 0.000 2.338 227 E HA -0.065 4.318 4.350 0.055 0.000 0.197 227 E C 1.574 178.167 176.600 -0.013 0.000 1.007 227 E CA 0.757 57.151 56.400 -0.010 0.000 0.849 227 E CB 0.023 29.715 29.700 -0.013 0.000 0.774 227 E HN 0.659 nan 8.360 nan 0.000 0.506 228 G N 1.626 110.419 108.800 -0.011 0.000 2.192 228 G HA2 -0.217 3.776 3.960 0.055 0.000 0.193 228 G HA3 -0.217 3.776 3.960 0.055 0.000 0.193 228 G C 0.040 174.904 174.900 -0.060 0.000 0.999 228 G CA -0.216 44.868 45.100 -0.026 0.000 0.659 228 G HN 0.200 nan 8.290 nan 0.000 0.503 229 N N 0.876 119.548 118.700 -0.045 0.000 2.440 229 N HA 0.144 4.917 4.740 0.055 0.000 0.265 229 N C 1.677 177.131 175.510 -0.094 0.000 1.239 229 N CA 0.112 53.125 53.050 -0.063 0.000 0.909 229 N CB 0.328 38.797 38.487 -0.030 0.000 1.066 229 N HN 0.475 nan 8.380 nan 0.000 0.474 230 R N 2.548 122.927 120.500 -0.201 0.000 2.115 230 R HA -0.136 4.237 4.340 0.055 0.000 0.230 230 R C 1.627 177.873 176.300 -0.089 0.000 1.111 230 R CA 1.132 57.014 56.100 -0.363 0.000 0.976 230 R CB 0.037 29.939 30.300 -0.663 0.000 0.870 230 R HN 0.720 nan 8.270 nan 0.000 0.445 231 E N 0.746 120.926 120.200 -0.034 0.000 2.072 231 E HA -0.173 4.210 4.350 0.055 0.000 0.191 231 E C 1.887 178.533 176.600 0.077 0.000 0.985 231 E CA 1.115 57.540 56.400 0.041 0.000 0.801 231 E CB -0.003 29.708 29.700 0.020 0.000 0.750 231 E HN 0.334 nan 8.360 nan 0.000 0.452 232 A N 1.454 124.304 122.820 0.051 0.000 1.902 232 A HA -0.159 4.194 4.320 0.055 0.000 0.217 232 A C 2.202 179.859 177.584 0.121 0.000 1.181 232 A CA 1.416 53.495 52.037 0.070 0.000 0.623 232 A CB -0.453 18.573 19.000 0.043 0.000 0.818 232 A HN 0.186 nan 8.150 nan 0.000 0.443 233 R N -0.543 120.042 120.500 0.143 0.000 2.092 233 R HA -0.113 4.260 4.340 0.055 0.000 0.231 233 R C 2.331 178.803 176.300 0.287 0.000 1.119 233 R CA 1.496 57.722 56.100 0.211 0.000 0.970 233 R CB -0.279 30.181 30.300 0.267 0.000 0.864 233 R HN 0.626 nan 8.270 nan 0.000 0.440 234 K N 1.056 121.661 120.400 0.342 0.000 2.057 234 K HA -0.096 4.257 4.320 0.055 0.000 0.207 234 K C 0.583 177.406 176.600 0.371 0.000 1.049 234 K CA 1.113 57.642 56.287 0.403 0.000 0.931 234 K CB 0.192 32.919 32.500 0.378 0.000 0.714 234 K HN -0.134 nan 8.250 nan 0.000 0.440 238 V N 1.313 121.358 119.914 0.217 0.000 2.307 238 V HA -0.196 3.957 4.120 0.055 0.000 0.245 238 V C 2.645 178.715 176.094 -0.039 0.000 1.045 238 V CA 2.307 64.538 62.300 -0.115 0.000 1.024 238 V CB -1.236 30.436 31.823 -0.252 0.000 0.651 238 V HN 0.394 nan 8.190 nan 0.000 0.449 239 A N 0.785 123.631 122.820 0.043 0.000 1.902 239 A HA -0.225 4.128 4.320 0.055 0.000 0.217 239 A C 2.543 180.180 177.584 0.089 0.000 1.181 239 A CA 2.375 54.446 52.037 0.057 0.000 0.623 239 A CB -0.812 18.239 19.000 0.084 0.000 0.818 239 A HN 0.696 nan 8.150 nan 0.000 0.443 240 S N -1.013 114.766 115.700 0.133 0.000 2.382 240 S HA -0.230 4.273 4.470 0.055 0.000 0.228 240 S C 2.041 176.710 174.600 0.115 0.000 1.027 240 S CA 1.289 59.585 58.200 0.160 0.000 0.991 240 S CB -1.460 61.878 63.200 0.229 0.000 0.823 240 S HN 0.699 nan 8.310 nan 0.000 0.469 241 C N 1.542 120.858 119.300 0.028 0.000 2.453 241 C HA 0.187 4.680 4.460 0.055 0.000 0.277 241 C C 2.655 177.651 174.990 0.011 0.000 1.262 241 C CA 0.546 59.554 59.018 -0.017 0.000 1.718 241 C CB -1.679 26.002 27.740 -0.098 0.000 2.031 241 C HN 0.681 nan 8.230 nan 0.000 0.480 242 L N 1.301 122.525 121.223 0.002 0.000 2.042 242 L HA -0.132 4.241 4.340 0.055 0.000 0.210 242 L C 3.006 179.912 176.870 0.060 0.000 1.076 242 L CA 1.832 56.681 54.840 0.014 0.000 0.749 242 L CB -0.890 41.166 42.059 -0.005 0.000 0.893 242 L HN 0.454 nan 8.230 nan 0.000 0.432 243 A N 0.140 123.018 122.820 0.097 0.000 1.972 243 A HA 0.017 4.370 4.320 0.055 0.000 0.219 243 A C 1.610 179.284 177.584 0.150 0.000 1.169 243 A CA 1.150 53.280 52.037 0.154 0.000 0.635 243 A CB -1.111 18.022 19.000 0.221 0.000 0.810 243 A HN 0.402 nan 8.150 nan 0.000 0.446 247 I N 0.980 121.578 120.570 0.046 0.000 2.756 247 I HA 0.084 4.287 4.170 0.055 0.000 0.262 247 I C 2.047 178.256 176.117 0.154 0.000 1.225 247 I CA 1.842 63.168 61.300 0.044 0.000 1.472 247 I CB -0.432 37.509 38.000 -0.097 0.000 1.094 247 I HN 0.257 nan 8.210 nan 0.000 0.454 248 A N 0.864 123.725 122.820 0.068 0.000 2.121 248 A HA -0.096 4.257 4.320 0.055 0.000 0.218 248 A C 2.242 179.861 177.584 0.058 0.000 1.154 248 A CA 1.225 53.249 52.037 -0.022 0.000 0.679 248 A CB -0.255 18.753 19.000 0.013 0.000 0.795 248 A HN 0.578 nan 8.150 nan 0.000 0.458 249 Q N -1.251 118.585 119.800 0.059 0.000 2.390 249 Q HA -0.009 4.364 4.340 0.055 0.000 0.216 249 Q C 2.087 178.142 176.000 0.091 0.000 0.916 249 Q CA 1.867 57.706 55.803 0.061 0.000 0.911 249 Q CB -0.690 28.081 28.738 0.055 0.000 1.035 249 Q HN 0.780 nan 8.270 nan 0.000 0.541 250 T N -2.672 111.930 114.554 0.080 0.000 3.034 250 T HA 0.420 4.802 4.350 0.055 0.000 0.248 250 T C 1.066 175.779 174.700 0.021 0.000 1.040 250 T CA 0.706 62.837 62.100 0.053 0.000 1.107 250 T CB 0.352 69.243 68.868 0.039 0.000 0.932 250 T HN 0.423 nan 8.240 nan 0.000 0.474 251 G N 1.221 110.032 108.800 0.018 0.000 2.725 251 G HA2 0.055 4.048 3.960 0.055 0.000 0.220 251 G HA3 0.055 4.048 3.960 0.055 0.000 0.220 251 G C -0.096 174.723 174.900 -0.135 0.000 1.357 251 G CA -0.127 44.900 45.100 -0.122 0.000 0.866 251 G HN 1.197 nan 8.290 nan 0.000 0.548 252 T N -3.057 111.392 114.554 -0.175 0.000 2.870 252 T HA 0.904 5.287 4.350 0.055 0.000 0.277 252 T C 0.835 175.548 174.700 0.023 0.000 1.000 252 T CA 0.737 62.768 62.100 -0.115 0.000 0.982 252 T CB 1.581 70.277 68.868 -0.286 0.000 1.249 252 T HN 2.191 nan 8.240 nan 0.000 0.589 253 T N -1.642 112.944 114.554 0.053 0.000 2.768 253 T HA 0.466 4.849 4.350 0.055 0.000 0.268 253 T C 1.106 175.804 174.700 -0.004 0.000 0.969 253 T CA -0.736 61.390 62.100 0.043 0.000 1.008 253 T CB 0.402 69.271 68.868 0.001 0.000 1.371 253 T HN 0.398 nan 8.240 nan 0.000 0.587 254 L N 1.102 122.239 121.223 -0.143 0.000 2.187 254 L HA 0.144 4.517 4.340 0.055 0.000 0.213 254 L C 2.739 179.440 176.870 -0.282 0.000 1.100 254 L CA 2.234 56.899 54.840 -0.292 0.000 0.765 254 L CB -1.511 40.221 42.059 -0.544 0.000 0.904 254 L HN 0.875 nan 8.230 nan 0.000 0.437 255 A N -1.245 121.472 122.820 -0.171 0.000 1.883 255 A HA -0.309 4.044 4.320 0.055 0.000 0.217 255 A C 2.184 179.638 177.584 -0.217 0.000 1.186 255 A CA 2.047 53.997 52.037 -0.145 0.000 0.624 255 A CB -0.986 17.989 19.000 -0.042 0.000 0.822 255 A HN 0.606 nan 8.150 nan 0.000 0.444 256 H N -0.502 118.385 119.070 -0.306 0.000 2.353 256 H HA 0.039 4.626 4.556 0.052 0.000 0.300 256 H C 2.438 177.184 175.328 -0.970 0.000 1.090 256 H CA 1.658 57.439 56.048 -0.445 0.000 1.327 256 H CB -0.274 29.372 29.762 -0.193 0.000 1.383 256 H HN 0.492 nan 8.280 nan 0.000 0.508 257 A N 0.393 122.714 122.820 -0.833 0.000 1.877 257 A HA -0.132 4.221 4.320 0.055 0.000 0.216 257 A C 2.354 179.621 177.584 -0.527 0.000 1.186 257 A CA 1.484 52.986 52.037 -0.892 0.000 0.620 257 A CB -0.813 17.686 19.000 -0.835 0.000 0.822 257 A HN 0.388 nan 8.150 nan 0.000 0.443 258 L N -0.805 120.183 121.223 -0.390 0.000 2.275 258 L HA -0.077 4.296 4.340 0.055 0.000 0.215 258 L C 2.601 179.371 176.870 -0.166 0.000 1.119 258 L CA 0.805 55.512 54.840 -0.222 0.000 0.790 258 L CB -0.582 41.257 42.059 -0.368 0.000 0.919 258 L HN 0.508 nan 8.230 nan 0.000 0.443 259 G N -1.427 107.185 108.800 -0.314 0.000 2.511 259 G HA2 -0.180 3.813 3.960 0.055 0.000 0.217 259 G HA3 -0.180 3.813 3.960 0.055 0.000 0.217 259 G C 1.325 176.146 174.900 -0.132 0.000 1.133 259 G CA 0.003 44.963 45.100 -0.233 0.000 0.792 259 G HN 0.309 nan 8.290 nan 0.000 0.539 260 Y N 1.625 121.851 120.300 -0.123 0.000 2.081 260 Y HA -0.169 4.414 4.550 0.054 0.000 0.280 260 Y C 0.669 176.446 175.900 -0.205 0.000 1.163 260 Y CA 1.255 59.290 58.100 -0.109 0.000 1.135 260 Y CB -0.832 37.582 38.460 -0.076 0.000 0.970 260 Y HN 0.261 nan 8.280 nan 0.000 0.498 261 P HA -0.165 nan 4.420 nan 0.000 0.220 261 P C 1.326 178.281 177.300 -0.576 0.000 1.148 261 P CA 1.456 64.236 63.100 -0.533 0.000 0.803 261 P CB -0.134 30.839 31.700 -1.212 0.000 0.782 262 L N -0.855 120.064 121.223 -0.507 0.000 2.141 262 L HA -0.097 4.276 4.340 0.055 0.000 0.209 262 L C 2.515 179.317 176.870 -0.115 0.000 1.094 262 L CA 1.620 56.275 54.840 -0.307 0.000 0.763 262 L CB -1.309 40.644 42.059 -0.178 0.000 0.908 262 L HN 0.035 nan 8.230 nan 0.000 0.437 263 T N -1.399 113.118 114.554 -0.062 0.000 2.814 263 T HA -0.127 4.256 4.350 0.055 0.000 0.254 263 T C 1.973 176.675 174.700 0.002 0.000 1.037 263 T CA 1.772 63.877 62.100 0.008 0.000 1.143 263 T CB -0.262 68.655 68.868 0.082 0.000 0.866 263 T HN 0.503 nan 8.240 nan 0.000 0.431 264 T N 0.962 115.508 114.554 -0.012 0.000 2.821 264 T HA 0.006 4.389 4.350 0.055 0.000 0.267 264 T C 1.689 176.396 174.700 0.011 0.000 1.046 264 T CA 1.083 63.181 62.100 -0.004 0.000 1.139 264 T CB -0.233 68.626 68.868 -0.016 0.000 0.871 264 T HN 0.427 nan 8.240 nan 0.000 0.454 265 E N 0.168 120.372 120.200 0.007 0.000 2.389 265 E HA 0.138 4.521 4.350 0.055 0.000 0.199 265 E C 1.304 177.962 176.600 0.098 0.000 0.978 265 E CA 0.172 56.620 56.400 0.081 0.000 0.912 265 E CB 0.405 30.219 29.700 0.190 0.000 0.907 265 E HN 0.227 nan 8.360 nan 0.000 0.494 266 K N -0.402 120.034 120.400 0.059 0.000 2.469 266 K HA 0.185 4.538 4.320 0.055 0.000 0.204 266 K C 0.648 177.274 176.600 0.043 0.000 1.047 266 K CA 0.397 56.728 56.287 0.074 0.000 1.072 266 K CB 1.376 33.940 32.500 0.107 0.000 0.863 266 K HN 0.197 nan 8.250 nan 0.000 0.530 267 G N 2.212 111.030 108.800 0.030 0.000 2.203 267 G HA2 -0.238 3.755 3.960 0.055 0.000 0.263 267 G HA3 -0.238 3.755 3.960 0.055 0.000 0.263 267 G C 0.153 175.065 174.900 0.020 0.000 1.012 267 G CA 0.022 45.137 45.100 0.025 0.000 0.749 267 G HN 0.202 nan 8.290 nan 0.000 0.512 268 I N 0.680 121.258 120.570 0.013 0.000 2.371 268 I HA 0.203 4.406 4.170 0.055 0.000 0.290 268 I C 1.150 177.272 176.117 0.009 0.000 1.028 268 I CA -0.723 60.579 61.300 0.002 0.000 1.345 268 I CB 0.769 38.761 38.000 -0.014 0.000 1.407 268 I HN 0.098 nan 8.210 nan 0.000 0.501 269 K N 4.247 124.653 120.400 0.009 0.000 2.527 269 K HA -0.131 4.222 4.320 0.055 0.000 0.278 269 K C 1.240 177.862 176.600 0.037 0.000 0.981 269 K CA 0.148 56.455 56.287 0.033 0.000 1.009 269 K CB 0.529 33.041 32.500 0.020 0.000 0.895 269 K HN 0.468 nan 8.250 nan 0.000 0.493 270 H N 2.707 121.770 119.070 -0.011 0.000 2.267 270 H HA -0.210 4.379 4.556 0.056 0.000 0.291 270 H C 1.863 177.137 175.328 -0.090 0.000 1.094 270 H CA 2.595 58.630 56.048 -0.021 0.000 1.227 270 H CB -0.456 29.327 29.762 0.036 0.000 1.351 270 H HN 0.855 nan 8.280 nan 0.000 0.483 271 G N 0.190 108.842 108.800 -0.247 0.000 2.440 271 G HA2 -0.280 3.713 3.960 0.055 0.000 0.218 271 G HA3 -0.280 3.713 3.960 0.055 0.000 0.218 271 G C 1.660 176.393 174.900 -0.278 0.000 1.154 271 G CA 1.028 45.931 45.100 -0.329 0.000 0.767 271 G HN 0.465 nan 8.290 nan 0.000 0.552 272 K N 0.601 120.889 120.400 -0.187 0.000 2.097 272 K HA 0.094 4.447 4.320 0.055 0.000 0.205 272 K C 2.956 179.428 176.600 -0.214 0.000 1.050 272 K CA 0.881 57.055 56.287 -0.188 0.000 0.938 272 K CB -0.200 32.222 32.500 -0.130 0.000 0.718 272 K HN 0.273 nan 8.250 nan 0.000 0.442 273 A N 1.211 123.917 122.820 -0.189 0.000 1.877 273 A HA -0.156 4.197 4.320 0.055 0.000 0.216 273 A C 2.277 179.725 177.584 -0.227 0.000 1.186 273 A CA 2.065 54.001 52.037 -0.168 0.000 0.620 273 A CB -1.025 17.903 19.000 -0.120 0.000 0.822 273 A HN 0.236 nan 8.150 nan 0.000 0.443 274 T N 0.222 114.561 114.554 -0.358 0.000 2.708 274 T HA 0.100 4.483 4.350 0.055 0.000 0.266 274 T C 1.357 175.909 174.700 -0.248 0.000 1.037 274 T CA 0.896 62.764 62.100 -0.386 0.000 1.146 274 T CB -0.790 67.694 68.868 -0.641 0.000 0.865 274 T HN 0.637 nan 8.240 nan 0.000 0.435 278 L N 2.374 123.599 121.223 0.004 0.000 1.997 278 L HA 0.025 4.398 4.340 0.055 0.000 0.216 278 L C 0.057 176.889 176.870 -0.063 0.000 1.074 278 L CA 3.653 58.473 54.840 -0.033 0.000 0.763 278 L CB -1.595 40.422 42.059 -0.070 0.000 0.890 278 L HN 0.341 nan 8.230 nan 0.000 0.434 279 P HA -0.156 nan 4.420 nan 0.000 0.218 279 P C 1.456 178.528 177.300 -0.381 0.000 1.148 279 P CA 1.668 64.561 63.100 -0.346 0.000 0.822 279 P CB -0.158 31.207 31.700 -0.558 0.000 0.784 280 F N -1.516 118.466 119.950 0.054 0.000 2.335 280 F HA -0.027 4.535 4.527 0.058 0.000 0.296 280 F C 1.605 177.446 175.800 0.069 0.000 1.091 280 F CA 0.106 58.135 58.000 0.048 0.000 1.399 280 F CB -0.927 38.099 39.000 0.042 0.000 1.067 280 F HN -0.305 nan 8.300 nan 0.000 0.520 287 E N 1.481 121.661 120.200 -0.034 0.000 2.216 287 E HA -0.092 4.291 4.350 0.055 0.000 0.192 287 E C 1.582 178.168 176.600 -0.023 0.000 0.988 287 E CA 0.932 57.309 56.400 -0.038 0.000 0.834 287 E CB 0.331 29.990 29.700 -0.069 0.000 0.772 287 E HN 0.282 nan 8.360 nan 0.000 0.479 288 E N 0.694 120.886 120.200 -0.013 0.000 2.364 288 E HA 0.055 4.438 4.350 0.055 0.000 0.203 288 E C 0.641 177.239 176.600 -0.003 0.000 0.888 288 E CA 0.123 56.522 56.400 -0.002 0.000 0.989 288 E CB 0.683 30.390 29.700 0.012 0.000 0.985 288 E HN 0.235 nan 8.360 nan 0.000 0.499 289 I N -1.904 118.665 120.570 -0.002 0.000 2.948 289 I HA 0.398 4.601 4.170 0.055 0.000 0.308 289 I C -2.257 173.860 176.117 0.000 0.000 1.478 289 I CA -1.727 59.568 61.300 -0.009 0.000 0.843 289 I CB 1.497 39.483 38.000 -0.023 0.000 2.100 289 I HN -0.190 nan 8.210 nan 0.000 0.625 290 P HA -0.114 nan 4.420 nan 0.000 0.218 290 P C 0.925 178.235 177.300 0.016 0.000 1.149 290 P CA 1.430 64.535 63.100 0.009 0.000 0.817 290 P CB 0.533 32.234 31.700 0.002 0.000 0.785 291 E N 0.937 121.142 120.200 0.009 0.000 2.031 291 E HA -0.141 4.242 4.350 0.055 0.000 0.193 291 E C 2.156 178.784 176.600 0.047 0.000 0.994 291 E CA 1.389 57.798 56.400 0.016 0.000 0.800 291 E CB -0.738 28.965 29.700 0.004 0.000 0.752 291 E HN 0.296 nan 8.360 nan 0.000 0.447 292 K N 0.218 120.641 120.400 0.039 0.000 2.097 292 K HA -0.054 4.298 4.320 0.055 0.000 0.205 292 K C 2.104 178.808 176.600 0.174 0.000 1.050 292 K CA 1.006 57.356 56.287 0.106 0.000 0.938 292 K CB -0.115 32.325 32.500 -0.099 0.000 0.718 292 K HN -0.005 nan 8.250 nan 0.000 0.442 293 V N 2.027 121.999 119.914 0.097 0.000 2.343 293 V HA -0.243 3.910 4.120 0.055 0.000 0.247 293 V C 1.524 177.674 176.094 0.094 0.000 1.051 293 V CA 1.881 64.238 62.300 0.095 0.000 1.036 293 V CB -0.428 31.428 31.823 0.056 0.000 0.654 293 V HN 0.269 nan 8.190 nan 0.000 0.451 294 D N -0.112 120.332 120.400 0.074 0.000 2.117 294 D HA -0.137 4.536 4.640 0.055 0.000 0.197 294 D C 2.293 178.648 176.300 0.091 0.000 0.987 294 D CA 1.787 55.825 54.000 0.063 0.000 0.829 294 D CB -0.471 40.347 40.800 0.030 0.000 0.961 294 D HN 0.376 nan 8.370 nan 0.000 0.460 295 T N 0.425 115.044 114.554 0.109 0.000 2.746 295 T HA -0.098 4.285 4.350 0.055 0.000 0.267 295 T C 2.228 176.989 174.700 0.103 0.000 1.039 295 T CA 0.824 62.993 62.100 0.114 0.000 1.142 295 T CB -0.304 68.662 68.868 0.164 0.000 0.866 295 T HN -0.021 nan 8.240 nan 0.000 0.444 296 V N 2.495 122.494 119.914 0.141 0.000 2.295 296 V HA -0.173 3.980 4.120 0.055 0.000 0.246 296 V C 2.468 178.670 176.094 0.181 0.000 1.049 296 V CA 1.480 63.873 62.300 0.154 0.000 1.024 296 V CB -0.574 31.362 31.823 0.189 0.000 0.648 296 V HN 0.463 nan 8.190 nan 0.000 0.447 297 N N -0.408 118.369 118.700 0.128 0.000 2.166 297 N HA -0.200 4.573 4.740 0.055 0.000 0.186 297 N C 1.858 177.407 175.510 0.065 0.000 1.019 297 N CA 1.779 54.890 53.050 0.101 0.000 0.856 297 N CB -0.421 38.109 38.487 0.071 0.000 0.993 297 N HN 0.679 nan 8.380 nan 0.000 0.426 298 H N 1.047 120.096 119.070 -0.035 0.000 2.353 298 H HA 0.114 4.707 4.556 0.062 0.000 0.300 298 H C 2.121 177.322 175.328 -0.210 0.000 1.090 298 H CA 1.291 57.284 56.048 -0.091 0.000 1.327 298 H CB -0.262 29.456 29.762 -0.073 0.000 1.383 298 H HN 0.120 nan 8.280 nan 0.000 0.508 299 I N -0.583 119.810 120.570 -0.295 0.000 2.286 299 I HA -0.255 3.948 4.170 0.055 0.000 0.248 299 I C 0.834 176.300 176.117 -1.086 0.000 1.115 299 I CA 1.026 61.956 61.300 -0.616 0.000 1.392 299 I CB -0.193 37.468 38.000 -0.566 0.000 1.065 299 I HN 0.177 nan 8.210 nan 0.000 0.418 300 F N 0.927 120.490 119.950 -0.644 0.000 2.757 300 F HA 0.274 4.825 4.527 0.041 0.000 0.292 300 F C 1.517 176.989 175.800 -0.546 0.000 1.204 300 F CA 0.385 57.899 58.000 -0.810 0.000 1.417 300 F CB -0.180 38.504 39.000 -0.527 0.000 1.001 300 F HN 0.164 nan 8.300 nan 0.000 0.508 301 G N -0.232 108.259 108.800 -0.515 0.000 2.157 301 G HA2 -0.099 3.894 3.960 0.055 0.000 0.248 301 G HA3 -0.099 3.894 3.960 0.055 0.000 0.248 301 G C 1.165 176.030 174.900 -0.057 0.000 0.979 301 G CA -0.037 44.976 45.100 -0.145 0.000 0.650 301 G HN 1.156 nan 8.290 nan 0.000 0.529 302 G N -2.038 106.723 108.800 -0.066 0.000 2.316 302 G HA2 0.235 4.228 3.960 0.055 0.000 0.203 302 G HA3 0.235 4.228 3.960 0.055 0.000 0.203 302 G C 0.303 175.232 174.900 0.048 0.000 0.999 302 G CA 1.316 46.426 45.100 0.018 0.000 0.649 302 G HN 2.259 nan 8.290 nan 0.000 0.489 303 S N -0.378 115.362 115.700 0.067 0.000 2.653 303 S HA 0.504 5.007 4.470 0.055 0.000 0.268 303 S C 0.622 175.282 174.600 0.100 0.000 1.153 303 S CA 0.272 58.513 58.200 0.068 0.000 1.036 303 S CB 1.048 64.283 63.200 0.059 0.000 1.103 303 S HN 1.237 nan 8.310 nan 0.000 0.466 304 L N 5.977 127.225 121.223 0.041 0.000 2.083 304 L HA 0.149 4.522 4.340 0.055 0.000 0.209 304 L C 1.902 178.788 176.870 0.027 0.000 1.083 304 L CA 1.963 56.784 54.840 -0.032 0.000 0.752 304 L CB -0.717 41.213 42.059 -0.214 0.000 0.899 304 L HN 0.803 nan 8.230 nan 0.000 0.433 305 L N 0.084 121.291 121.223 -0.027 0.000 2.012 305 L HA -0.252 4.121 4.340 0.055 0.000 0.210 305 L C 2.589 179.493 176.870 0.057 0.000 1.073 305 L CA 2.311 57.127 54.840 -0.040 0.000 0.748 305 L CB -0.906 41.063 42.059 -0.149 0.000 0.891 305 L HN 0.417 nan 8.230 nan 0.000 0.431 306 K N -1.500 118.945 120.400 0.075 0.000 2.057 306 K HA -0.257 4.096 4.320 0.055 0.000 0.207 306 K C 2.221 178.912 176.600 0.150 0.000 1.049 306 K CA 1.813 58.159 56.287 0.098 0.000 0.931 306 K CB -0.467 32.092 32.500 0.099 0.000 0.714 306 K HN 0.338 nan 8.250 nan 0.000 0.440 307 F N 1.700 121.686 119.950 0.060 0.000 2.095 307 F HA -0.193 4.334 4.527 0.000 0.000 0.298 307 F C 1.650 177.488 175.800 0.064 0.000 1.104 307 F CA 1.499 59.556 58.000 0.095 0.000 1.232 307 F CB -0.177 38.919 39.000 0.160 0.000 0.987 307 F HN -0.026 nan 8.300 nan 0.000 0.475 308 L N -0.058 121.219 121.223 0.091 0.000 2.093 308 L HA -0.201 4.172 4.340 0.055 0.000 0.208 308 L C 2.445 179.347 176.870 0.054 0.000 1.085 308 L CA 1.409 56.251 54.840 0.002 0.000 0.755 308 L CB -0.701 41.409 42.059 0.084 0.000 0.904 308 L HN 0.066 nan 8.230 nan 0.000 0.435 309 K N 0.237 120.723 120.400 0.143 0.000 2.057 309 K HA -0.178 4.175 4.320 0.055 0.000 0.207 309 K C 1.908 178.533 176.600 0.042 0.000 1.049 309 K CA 1.363 57.740 56.287 0.150 0.000 0.931 309 K CB -0.096 32.446 32.500 0.071 0.000 0.714 309 K HN 0.376 nan 8.250 nan 0.000 0.440 310 E N 0.724 120.908 120.200 -0.026 0.000 2.268 310 E HA -0.126 4.257 4.350 0.055 0.000 0.195 310 E C 1.685 178.213 176.600 -0.121 0.000 0.995 310 E CA 0.605 56.965 56.400 -0.066 0.000 0.836 310 E CB -0.003 29.652 29.700 -0.075 0.000 0.763 310 E HN 0.278 nan 8.360 nan 0.000 0.491 311 L N -0.391 120.723 121.223 -0.182 0.000 2.492 311 L HA 0.087 4.459 4.340 0.055 0.000 0.223 311 L C 1.317 178.136 176.870 -0.087 0.000 1.132 311 L CA 0.386 55.114 54.840 -0.186 0.000 0.850 311 L CB -0.117 41.783 42.059 -0.264 0.000 0.966 311 L HN 0.249 nan 8.230 nan 0.000 0.454 312 G N 0.588 109.369 108.800 -0.031 0.000 2.182 312 G HA2 -0.305 3.688 3.960 0.055 0.000 0.248 312 G HA3 -0.305 3.688 3.960 0.055 0.000 0.248 312 G C 0.656 175.560 174.900 0.005 0.000 1.042 312 G CA 0.461 45.566 45.100 0.010 0.000 0.775 312 G HN 0.286 nan 8.290 nan 0.000 0.501 313 L N -0.591 120.623 121.223 -0.014 0.000 2.056 313 L HA 0.312 4.685 4.340 0.055 0.000 0.207 313 L C 1.557 178.324 176.870 -0.172 0.000 1.078 313 L CA 1.086 55.849 54.840 -0.128 0.000 0.749 313 L CB -0.321 41.590 42.059 -0.246 0.000 0.901 313 L HN 0.338 nan 8.230 nan 0.000 0.433 314 Y N 1.297 121.602 120.300 0.008 0.000 2.511 314 Y HA 0.209 4.791 4.550 0.054 0.000 0.332 314 Y C 0.624 176.539 175.900 0.025 0.000 1.177 314 Y CA 0.114 58.232 58.100 0.030 0.000 1.422 314 Y CB 0.102 38.593 38.460 0.053 0.000 1.271 314 Y HN 0.214 nan 8.280 nan 0.000 0.550 315 E N 1.510 121.789 120.200 0.133 0.000 2.263 315 E HA 0.324 4.707 4.350 0.055 0.000 0.264 315 E C -1.081 175.586 176.600 0.112 0.000 0.923 315 E CA -1.547 54.908 56.400 0.092 0.000 0.802 315 E CB 1.696 31.422 29.700 0.045 0.000 1.228 315 E HN 0.220 nan 8.360 nan 0.000 0.417 316 K N 1.238 121.688 120.400 0.082 0.000 2.234 316 K HA 0.298 4.651 4.320 0.055 0.000 0.282 316 K C -1.453 175.190 176.600 0.072 0.000 1.039 316 K CA -0.277 56.054 56.287 0.074 0.000 0.928 316 K CB 0.795 33.326 32.500 0.053 0.000 1.039 316 K HN 0.223 nan 8.250 nan 0.000 0.470 317 V N 3.284 123.246 119.914 0.081 0.000 2.638 317 V HA 0.594 4.747 4.120 0.055 0.000 0.306 317 V C -0.554 175.584 176.094 0.073 0.000 1.052 317 V CA -1.216 61.137 62.300 0.089 0.000 0.885 317 V CB 1.646 33.547 31.823 0.130 0.000 0.999 317 V HN 0.908 nan 8.190 nan 0.000 0.424 318 A N 4.571 127.427 122.820 0.060 0.000 2.347 318 A HA 0.709 5.062 4.320 0.055 0.000 0.287 318 A C -0.462 177.135 177.584 0.021 0.000 1.199 318 A CA -0.168 51.888 52.037 0.030 0.000 0.851 318 A CB 0.213 19.226 19.000 0.022 0.000 1.118 318 A HN 0.827 nan 8.150 nan 0.000 0.525 319 V N 3.141 123.036 119.914 -0.031 0.000 2.623 319 V HA 0.484 4.637 4.120 0.055 0.000 0.304 319 V C 0.358 176.345 176.094 -0.179 0.000 1.054 319 V CA -0.352 61.866 62.300 -0.137 0.000 0.882 319 V CB 1.842 33.559 31.823 -0.178 0.000 1.002 319 V HN 1.085 nan 8.190 nan 0.000 0.424 320 S N 2.414 117.977 115.700 -0.228 0.000 2.672 320 S HA 0.333 4.836 4.470 0.055 0.000 0.276 320 S C 1.402 175.852 174.600 -0.249 0.000 1.207 320 S CA 0.317 58.403 58.200 -0.191 0.000 1.002 320 S CB 1.645 64.752 63.200 -0.155 0.000 0.998 320 S HN 0.799 nan 8.310 nan 0.000 0.542 321 S N 0.516 116.108 115.700 -0.179 0.000 2.382 321 S HA -0.137 4.366 4.470 0.055 0.000 0.228 321 S C 1.504 175.979 174.600 -0.209 0.000 1.027 321 S CA 1.682 59.777 58.200 -0.174 0.000 0.991 321 S CB -0.876 62.257 63.200 -0.111 0.000 0.823 321 S HN 0.773 nan 8.310 nan 0.000 0.469 322 E N 1.387 121.473 120.200 -0.189 0.000 2.077 322 E HA -0.116 4.267 4.350 0.055 0.000 0.193 322 E C 2.105 178.534 176.600 -0.285 0.000 0.989 322 E CA 1.645 57.936 56.400 -0.181 0.000 0.800 322 E CB -0.305 29.316 29.700 -0.132 0.000 0.746 322 E HN 0.674 nan 8.360 nan 0.000 0.452 323 E N 0.099 120.049 120.200 -0.417 0.000 2.047 323 E HA -0.164 4.219 4.350 0.055 0.000 0.191 323 E C 2.041 177.917 176.600 -1.207 0.000 0.987 323 E CA 0.792 56.739 56.400 -0.755 0.000 0.799 323 E CB -0.186 29.029 29.700 -0.808 0.000 0.752 323 E HN 0.091 nan 8.360 nan 0.000 0.449 324 L N 1.778 122.436 121.223 -0.942 0.000 2.012 324 L HA -0.209 4.164 4.340 0.055 0.000 0.210 324 L C 1.979 178.629 176.870 -0.368 0.000 1.073 324 L CA 1.876 56.279 54.840 -0.728 0.000 0.748 324 L CB -0.327 41.491 42.059 -0.401 0.000 0.891 324 L HN -0.015 nan 8.230 nan 0.000 0.431 325 E N -0.115 119.932 120.200 -0.255 0.000 2.153 325 E HA -0.251 4.132 4.350 0.055 0.000 0.194 325 E C 2.160 178.725 176.600 -0.057 0.000 0.988 325 E CA 1.114 57.451 56.400 -0.106 0.000 0.811 325 E CB -0.248 29.400 29.700 -0.086 0.000 0.746 325 E HN 0.588 nan 8.360 nan 0.000 0.466 326 K N -0.158 120.169 120.400 -0.122 0.000 2.057 326 K HA -0.132 4.221 4.320 0.055 0.000 0.206 326 K C 1.843 178.554 176.600 0.184 0.000 1.050 326 K CA 1.083 57.374 56.287 0.007 0.000 0.935 326 K CB -0.040 32.451 32.500 -0.014 0.000 0.715 326 K HN 0.063 nan 8.250 nan 0.000 0.439 327 W N 0.725 121.992 121.300 -0.054 0.000 2.388 327 W HA -0.077 4.617 4.660 0.057 0.000 0.294 327 W C 2.031 178.618 176.519 0.113 0.000 1.212 327 W CA 0.141 57.468 57.345 -0.031 0.000 1.271 327 W CB -1.078 28.199 29.460 -0.305 0.000 1.126 327 W HN -0.100 nan 8.180 nan 0.000 0.535 328 V N 0.463 120.569 119.914 0.320 0.000 2.343 328 V HA -0.251 3.902 4.120 0.055 0.000 0.247 328 V C 2.503 178.714 176.094 0.195 0.000 1.051 328 V CA 2.192 64.665 62.300 0.287 0.000 1.036 328 V CB -0.695 31.245 31.823 0.195 0.000 0.654 328 V HN 0.058 nan 8.190 nan 0.000 0.451 329 E N 0.842 121.131 120.200 0.148 0.000 2.051 329 E HA -0.232 4.151 4.350 0.055 0.000 0.192 329 E C 2.272 178.943 176.600 0.119 0.000 0.991 329 E CA 1.611 58.077 56.400 0.110 0.000 0.799 329 E CB -0.115 29.633 29.700 0.080 0.000 0.748 329 E HN 0.578 nan 8.360 nan 0.000 0.449 330 K N -0.611 119.876 120.400 0.145 0.000 2.097 330 K HA -0.076 4.277 4.320 0.055 0.000 0.206 330 K C 2.170 178.843 176.600 0.121 0.000 1.049 330 K CA 1.028 57.393 56.287 0.130 0.000 0.933 330 K CB -0.348 32.240 32.500 0.146 0.000 0.717 330 K HN 0.180 nan 8.250 nan 0.000 0.442 331 G N 0.636 109.527 108.800 0.152 0.000 2.448 331 G HA2 -0.213 3.780 3.960 0.055 0.000 0.219 331 G HA3 -0.213 3.780 3.960 0.055 0.000 0.219 331 G C 1.365 176.306 174.900 0.069 0.000 1.127 331 G CA 0.717 45.879 45.100 0.102 0.000 0.766 331 G HN 0.179 nan 8.290 nan 0.000 0.552 332 S N -0.215 115.542 115.700 0.095 0.000 2.522 332 S HA 0.069 4.572 4.470 0.055 0.000 0.227 332 S C 1.894 176.536 174.600 0.071 0.000 0.986 332 S CA 0.282 58.532 58.200 0.084 0.000 0.929 332 S CB 0.072 63.327 63.200 0.092 0.000 0.769 332 S HN 0.422 nan 8.310 nan 0.000 0.529 333 R N 0.673 121.217 120.500 0.073 0.000 2.543 333 R HA 0.370 4.743 4.340 0.055 0.000 0.323 333 R C 0.157 176.506 176.300 0.082 0.000 1.002 333 R CA -0.165 55.977 56.100 0.070 0.000 1.106 333 R CB 0.530 30.870 30.300 0.066 0.000 1.280 333 R HN 0.190 nan 8.270 nan 0.000 0.549 334 A N 1.133 124.006 122.820 0.088 0.000 2.440 334 A HA 0.083 4.436 4.320 0.055 0.000 0.251 334 A C 1.192 178.873 177.584 0.161 0.000 1.089 334 A CA -0.315 51.812 52.037 0.151 0.000 0.779 334 A CB 0.616 19.678 19.000 0.103 0.000 1.022 334 A HN 0.061 nan 8.150 nan 0.000 0.492 335 K N 1.032 121.541 120.400 0.182 0.000 2.209 335 K HA -0.105 4.248 4.320 0.055 0.000 0.204 335 K C 1.500 178.109 176.600 0.015 0.000 1.048 335 K CA 1.869 58.186 56.287 0.049 0.000 0.940 335 K CB -0.802 31.674 32.500 -0.039 0.000 0.729 335 K HN 0.892 nan 8.250 nan 0.000 0.451 336 H N -0.197 118.857 119.070 -0.028 0.000 2.489 336 H HA -0.037 4.552 4.556 0.054 0.000 0.295 336 H C 2.130 177.404 175.328 -0.090 0.000 1.082 336 H CA 1.252 57.264 56.048 -0.061 0.000 1.295 336 H CB -0.229 29.487 29.762 -0.078 0.000 1.380 336 H HN 0.058 nan 8.280 nan 0.000 0.548 337 L N 1.864 123.113 121.223 0.042 0.000 2.079 337 L HA -0.184 4.189 4.340 0.055 0.000 0.210 337 L C 2.481 179.355 176.870 0.005 0.000 1.081 337 L CA 1.651 56.465 54.840 -0.043 0.000 0.752 337 L CB -0.482 41.568 42.059 -0.015 0.000 0.896 337 L HN 0.077 nan 8.230 nan 0.000 0.433 338 K N -0.868 119.545 120.400 0.021 0.000 2.147 338 K HA -0.140 4.213 4.320 0.055 0.000 0.205 338 K C 1.039 177.655 176.600 0.026 0.000 1.049 338 K CA 1.456 57.760 56.287 0.028 0.000 0.936 338 K CB -0.009 32.502 32.500 0.018 0.000 0.722 338 K HN 0.431 nan 8.250 nan 0.000 0.446 339 N N 0.529 119.236 118.700 0.011 0.000 2.268 339 N HA 0.007 4.780 4.740 0.055 0.000 0.204 339 N C -0.712 174.812 175.510 0.022 0.000 1.124 339 N CA 0.313 53.370 53.050 0.011 0.000 0.838 339 N CB 1.145 39.626 38.487 -0.010 0.000 0.994 339 N HN 0.010 nan 8.380 nan 0.000 0.489 340 T N 2.552 117.124 114.554 0.029 0.000 2.756 340 T HA 0.333 4.716 4.350 0.055 0.000 0.290 340 T C -2.575 172.233 174.700 0.180 0.000 0.985 340 T CA -1.433 60.699 62.100 0.054 0.000 0.955 340 T CB 2.108 70.913 68.868 -0.105 0.000 0.930 340 T HN -0.091 nan 8.240 nan 0.000 0.451 341 P HA 0.413 nan 4.420 nan 0.000 0.265 341 P C 0.502 177.940 177.300 0.230 0.000 1.193 341 P CA 0.893 64.084 63.100 0.152 0.000 0.765 341 P CB 0.416 32.166 31.700 0.083 0.000 0.823 342 G N 1.580 110.454 108.800 0.123 0.000 2.541 342 G HA2 -0.007 3.986 3.960 0.055 0.000 0.686 342 G HA3 -0.007 3.986 3.960 0.055 0.000 0.686 342 G C -1.155 173.726 174.900 -0.031 0.000 1.286 342 G CA -0.909 44.171 45.100 -0.034 0.000 0.894 342 G HN 0.458 nan 8.290 nan 0.000 0.575 343 T N 1.135 115.559 114.554 -0.218 0.000 2.788 343 T HA 0.569 4.952 4.350 0.055 0.000 0.296 343 T C -0.615 173.933 174.700 -0.254 0.000 1.009 343 T CA -0.040 62.001 62.100 -0.099 0.000 0.949 343 T CB 0.523 69.353 68.868 -0.063 0.000 0.946 343 T HN 0.465 nan 8.240 nan 0.000 0.453 344 F N 3.408 123.372 119.950 0.023 0.000 2.303 344 F HA 0.327 4.886 4.527 0.054 0.000 0.368 344 F C 1.460 177.277 175.800 0.029 0.000 1.105 344 F CA -1.027 56.988 58.000 0.025 0.000 1.153 344 F CB 0.469 39.482 39.000 0.023 0.000 1.362 344 F HN 0.455 nan 8.300 nan 0.000 0.511 345 T N 0.215 114.840 114.554 0.118 0.000 2.899 345 T HA 0.285 4.668 4.350 0.055 0.000 0.284 345 T C -1.904 172.864 174.700 0.113 0.000 1.004 345 T CA -2.039 60.118 62.100 0.095 0.000 1.043 345 T CB 1.658 70.554 68.868 0.046 0.000 1.013 345 T HN 0.156 nan 8.240 nan 0.000 0.518 346 P HA -0.120 nan 4.420 nan 0.000 0.216 346 P C 1.420 178.778 177.300 0.096 0.000 1.150 346 P CA 1.058 64.219 63.100 0.102 0.000 0.843 346 P CB 0.124 31.871 31.700 0.078 0.000 0.787 347 E N -0.010 120.232 120.200 0.070 0.000 2.077 347 E HA -0.204 4.179 4.350 0.055 0.000 0.193 347 E C 1.747 178.384 176.600 0.061 0.000 0.989 347 E CA 1.175 57.608 56.400 0.055 0.000 0.800 347 E CB -0.114 29.606 29.700 0.033 0.000 0.746 347 E HN 0.176 nan 8.360 nan 0.000 0.452 348 K N 0.136 120.573 120.400 0.062 0.000 2.097 348 K HA -0.091 4.262 4.320 0.055 0.000 0.205 348 K C 2.195 178.862 176.600 0.112 0.000 1.050 348 K CA 1.157 57.479 56.287 0.059 0.000 0.938 348 K CB -0.054 32.451 32.500 0.009 0.000 0.718 348 K HN 0.234 nan 8.250 nan 0.000 0.442 349 I N 0.687 121.350 120.570 0.155 0.000 2.252 349 I HA -0.251 3.952 4.170 0.055 0.000 0.245 349 I C 2.696 178.910 176.117 0.163 0.000 1.102 349 I CA 1.001 62.390 61.300 0.150 0.000 1.385 349 I CB -0.241 37.863 38.000 0.172 0.000 1.064 349 I HN 0.154 nan 8.210 nan 0.000 0.414 350 R N 1.316 121.924 120.500 0.181 0.000 2.091 350 R HA -0.225 4.148 4.340 0.055 0.000 0.238 350 R C 2.232 178.619 176.300 0.144 0.000 1.136 350 R CA 1.843 58.062 56.100 0.198 0.000 0.959 350 R CB -0.377 29.992 30.300 0.115 0.000 0.856 350 R HN 0.396 nan 8.270 nan 0.000 0.437 351 N N 0.726 119.473 118.700 0.078 0.000 2.188 351 N HA -0.150 4.623 4.740 0.055 0.000 0.184 351 N C 1.834 177.330 175.510 -0.024 0.000 1.018 351 N CA 1.256 54.320 53.050 0.022 0.000 0.858 351 N CB -0.014 38.482 38.487 0.014 0.000 0.989 351 N HN 0.294 nan 8.380 nan 0.000 0.426 352 I N 0.184 120.756 120.570 0.003 0.000 2.226 352 I HA -0.276 3.927 4.170 0.055 0.000 0.245 352 I C 1.806 177.863 176.117 -0.100 0.000 1.100 352 I CA 1.040 62.313 61.300 -0.046 0.000 1.374 352 I CB -0.369 37.619 38.000 -0.020 0.000 1.057 352 I HN 0.105 nan 8.210 nan 0.000 0.413 353 Y N 0.979 121.297 120.300 0.031 0.000 2.200 353 Y HA -0.161 4.422 4.550 0.055 0.000 0.290 353 Y C 2.734 178.625 175.900 -0.015 0.000 1.137 353 Y CA 1.248 59.384 58.100 0.061 0.000 1.163 353 Y CB -0.522 38.030 38.460 0.153 0.000 0.988 353 Y HN 0.007 nan 8.280 nan 0.000 0.518 354 R N -0.068 120.499 120.500 0.111 0.000 2.091 354 R HA -0.163 4.210 4.340 0.055 0.000 0.238 354 R C 2.074 178.297 176.300 -0.129 0.000 1.136 354 R CA 1.501 57.602 56.100 0.001 0.000 0.959 354 R CB -0.271 30.020 30.300 -0.016 0.000 0.856 354 R HN 0.358 nan 8.270 nan 0.000 0.437 355 E N 0.624 120.632 120.200 -0.320 0.000 2.051 355 E HA -0.179 4.204 4.350 0.055 0.000 0.192 355 E C 2.055 178.235 176.600 -0.699 0.000 0.991 355 E CA 1.444 57.427 56.400 -0.695 0.000 0.799 355 E CB -0.251 28.624 29.700 -1.375 0.000 0.748 355 E HN 0.337 nan 8.360 nan 0.000 0.449 356 A N 1.204 123.718 122.820 -0.510 0.000 1.902 356 A HA -0.132 4.221 4.320 0.055 0.000 0.217 356 A C 2.362 180.063 177.584 0.194 0.000 1.181 356 A CA 1.142 53.234 52.037 0.091 0.000 0.623 356 A CB -0.666 18.501 19.000 0.279 0.000 0.818 356 A HN 0.169 nan 8.150 nan 0.000 0.443 357 L N -0.988 120.304 121.223 0.116 0.000 2.313 357 L HA -0.005 4.368 4.340 0.055 0.000 0.214 357 L C 2.549 179.455 176.870 0.061 0.000 1.119 357 L CA 0.714 55.632 54.840 0.130 0.000 0.809 357 L CB -0.414 41.723 42.059 0.129 0.000 0.933 357 L HN 0.481 nan 8.230 nan 0.000 0.449 358 G N -0.792 107.999 108.800 -0.015 0.000 2.712 358 G HA2 -0.040 3.953 3.960 0.055 0.000 0.212 358 G HA3 -0.040 3.953 3.960 0.055 0.000 0.212 358 G C 1.534 176.403 174.900 -0.051 0.000 1.142 358 G CA 0.194 45.271 45.100 -0.039 0.000 0.789 358 G HN 0.126 nan 8.290 nan 0.000 0.535 359 V N -0.014 119.848 119.914 -0.086 0.000 2.282 359 V HA -0.053 4.100 4.120 0.055 0.000 0.249 359 V C 1.186 177.248 176.094 -0.052 0.000 1.057 359 V CA 2.160 64.364 62.300 -0.161 0.000 1.032 359 V CB -0.228 31.276 31.823 -0.532 0.000 0.645 359 V HN 0.567 nan 8.190 nan 0.000 0.447 360 E N 0.000 120.219 120.200 0.031 0.000 2.725 360 E HA 0.000 4.383 4.350 0.055 0.000 0.291 360 E CA 0.000 56.432 56.400 0.053 0.000 0.976 360 E CB 0.000 29.753 29.700 0.089 0.000 0.812 360 E HN 0.000 nan 8.360 nan 0.000 0.440