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 1ihy_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRTAL EMGXAQVVAV NDPFIALEYM VYMFKYDSTH DATA SEQUENCE GMFKGEVKVE DGALVVDGKK ITVFNEMKPE NIPWSKAGAE YIVESTGVFT DATA SEQUENCE TIEKASAHFK GGAKKVIISA PSADAPMFVC GVNLEKYSKD MKVVSNASCT DATA SEQUENCE TNCLAPVAKV LHENFEIVEG LMTTVHAVTA TQKTVDGPSA KDWRGGRGAA DATA SEQUENCE QNIIPSSTGA AKAVGKVIPE LDGKLTGMAF RVPTPNVSVV DLTVRLGKEC DATA SEQUENCE SYDDIKAAMK TASEGPLQGV LGYTEDDVVS CDFTGDNRSS IFDAKAGIQL DATA SEQUENCE SKTFVKVVSW YDNEFGYSQR VIDLIKHMQK VDSA 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 0.000 174.548 174.600 -0.087 0.000 1.055 1 S CA 0.000 58.121 58.200 -0.131 0.000 1.107 1 S CB 0.000 63.136 63.200 -0.106 0.000 0.593 2 K N 1.475 121.862 120.400 -0.022 0.000 3.730 2 K HA -0.172 4.164 4.320 0.027 0.000 0.276 2 K C -0.877 175.743 176.600 0.033 0.000 0.904 2 K CA 0.590 56.893 56.287 0.026 0.000 0.741 2 K CB -1.570 30.969 32.500 0.065 0.000 1.542 2 K HN 0.483 nan 8.250 nan 0.000 0.446 3 I N 0.363 120.931 120.570 -0.005 0.000 2.440 3 I HA 0.281 4.467 4.170 0.027 0.000 0.294 3 I C 1.113 177.201 176.117 -0.049 0.000 0.995 3 I CA -0.291 60.992 61.300 -0.028 0.000 1.306 3 I CB 1.643 39.617 38.000 -0.045 0.000 1.407 3 I HN 0.299 nan 8.210 nan 0.000 0.501 4 G N 6.338 115.036 108.800 -0.170 0.000 2.495 4 G HA2 0.763 4.739 3.960 0.027 0.000 0.318 4 G HA3 0.763 4.739 3.960 0.027 0.000 0.318 4 G C -1.016 173.749 174.900 -0.225 0.000 1.257 4 G CA -0.458 44.493 45.100 -0.248 0.000 0.962 4 G HN 0.462 nan 8.290 nan 0.000 0.483 5 I N 1.359 121.963 120.570 0.057 0.000 2.436 5 I HA 0.296 4.482 4.170 0.027 0.000 0.289 5 I C -0.320 176.007 176.117 0.351 0.000 1.010 5 I CA -0.695 60.688 61.300 0.139 0.000 1.098 5 I CB 2.277 40.385 38.000 0.181 0.000 1.266 5 I HN 0.454 nan 8.210 nan 0.000 0.434 6 N N 5.183 124.067 118.700 0.307 0.000 2.469 6 N HA 0.585 5.341 4.740 0.027 0.000 0.253 6 N C -0.450 175.264 175.510 0.341 0.000 0.970 6 N CA -0.135 53.173 53.050 0.430 0.000 0.940 6 N CB 1.190 39.981 38.487 0.507 0.000 1.128 6 N HN 0.928 nan 8.380 nan 0.000 0.503 7 G N 2.600 111.606 108.800 0.344 0.000 3.233 7 G HA2 -0.163 3.813 3.960 0.027 0.000 0.686 7 G HA3 -0.163 3.813 3.960 0.027 0.000 0.686 7 G C -1.129 173.996 174.900 0.375 0.000 1.153 7 G CA -0.827 44.463 45.100 0.316 0.000 0.853 7 G HN 0.523 nan 8.290 nan 0.000 0.582 8 F N 3.418 123.448 119.950 0.133 0.000 2.942 8 F HA 0.538 5.080 4.527 0.025 0.000 0.324 8 F C 1.232 177.084 175.800 0.086 0.000 1.265 8 F CA -0.047 58.014 58.000 0.101 0.000 1.255 8 F CB 0.281 39.329 39.000 0.080 0.000 1.048 8 F HN 0.770 nan 8.300 nan 0.000 0.512 9 G N 0.374 109.225 108.800 0.085 0.000 2.509 9 G HA2 0.150 4.126 3.960 0.027 0.000 0.269 9 G HA3 0.150 4.126 3.960 0.027 0.000 0.269 9 G C 1.100 175.977 174.900 -0.038 0.000 1.416 9 G CA -0.360 44.759 45.100 0.031 0.000 1.052 9 G HN 0.076 nan 8.290 nan 0.000 0.542 10 R N -0.949 119.554 120.500 0.004 0.000 2.096 10 R HA -0.094 4.262 4.340 0.027 0.000 0.240 10 R C 2.469 178.783 176.300 0.022 0.000 1.139 10 R CA 1.182 57.292 56.100 0.016 0.000 0.952 10 R CB -0.922 29.414 30.300 0.060 0.000 0.854 10 R HN 0.583 nan 8.270 nan 0.000 0.436 11 I N -0.528 120.075 120.570 0.054 0.000 2.162 11 I HA -0.147 4.039 4.170 0.027 0.000 0.238 11 I C 2.561 178.698 176.117 0.034 0.000 1.076 11 I CA 1.415 62.767 61.300 0.086 0.000 1.353 11 I CB -0.939 37.152 38.000 0.153 0.000 1.063 11 I HN 0.243 nan 8.210 nan 0.000 0.408 12 G N 0.770 109.589 108.800 0.031 0.000 2.529 12 G HA2 -0.306 3.670 3.960 0.027 0.000 0.219 12 G HA3 -0.306 3.670 3.960 0.027 0.000 0.219 12 G C 1.823 176.654 174.900 -0.115 0.000 1.177 12 G CA 0.931 46.048 45.100 0.028 0.000 0.773 12 G HN 0.266 nan 8.290 nan 0.000 0.573 13 R N -0.416 119.865 120.500 -0.364 0.000 2.080 13 R HA 0.051 4.407 4.340 0.027 0.000 0.236 13 R C 2.759 178.988 176.300 -0.119 0.000 1.137 13 R CA 1.288 57.079 56.100 -0.514 0.000 0.943 13 R CB -0.472 29.494 30.300 -0.557 0.000 0.846 13 R HN 0.364 nan 8.270 nan 0.000 0.431 14 L N 0.150 121.331 121.223 -0.069 0.000 2.191 14 L HA -0.156 4.199 4.340 0.027 0.000 0.212 14 L C 2.295 179.138 176.870 -0.044 0.000 1.103 14 L CA 0.704 55.530 54.840 -0.023 0.000 0.769 14 L CB -0.244 41.817 42.059 0.004 0.000 0.908 14 L HN 0.077 nan 8.230 nan 0.000 0.438 15 V N -0.067 119.828 119.914 -0.031 0.000 2.358 15 V HA -0.291 3.845 4.120 0.027 0.000 0.246 15 V C 2.303 178.397 176.094 0.001 0.000 1.047 15 V CA 1.601 63.876 62.300 -0.042 0.000 1.035 15 V CB -0.235 31.574 31.823 -0.023 0.000 0.658 15 V HN 0.375 nan 8.190 nan 0.000 0.452 16 L N -0.080 121.178 121.223 0.058 0.000 2.046 16 L HA -0.213 4.143 4.340 0.027 0.000 0.208 16 L C 2.775 179.755 176.870 0.183 0.000 1.077 16 L CA 1.881 56.782 54.840 0.102 0.000 0.747 16 L CB -0.296 41.839 42.059 0.127 0.000 0.896 16 L HN 0.270 nan 8.230 nan 0.000 0.432 17 R N -0.917 119.749 120.500 0.276 0.000 2.073 17 R HA -0.172 4.184 4.340 0.027 0.000 0.234 17 R C 2.085 178.491 176.300 0.176 0.000 1.134 17 R CA 2.177 58.467 56.100 0.315 0.000 0.952 17 R CB -0.340 30.058 30.300 0.163 0.000 0.850 17 R HN 0.322 nan 8.270 nan 0.000 0.433 18 T N 0.853 115.411 114.554 0.008 0.000 2.746 18 T HA -0.138 4.228 4.350 0.027 0.000 0.267 18 T C 1.816 176.500 174.700 -0.027 0.000 1.039 18 T CA 1.341 63.380 62.100 -0.103 0.000 1.142 18 T CB -0.379 68.336 68.868 -0.255 0.000 0.866 18 T HN 0.476 nan 8.240 nan 0.000 0.444 19 A N 1.700 124.518 122.820 -0.004 0.000 1.859 19 A HA -0.116 4.220 4.320 0.027 0.000 0.217 19 A C 2.193 179.803 177.584 0.044 0.000 1.198 19 A CA 1.549 53.588 52.037 0.003 0.000 0.629 19 A CB -1.038 17.965 19.000 0.006 0.000 0.830 19 A HN 0.346 nan 8.150 nan 0.000 0.446 20 L N 0.164 121.451 121.223 0.107 0.000 2.013 20 L HA -0.215 4.141 4.340 0.027 0.000 0.212 20 L C 2.615 179.564 176.870 0.132 0.000 1.073 20 L CA 2.143 57.076 54.840 0.155 0.000 0.753 20 L CB -1.166 41.075 42.059 0.303 0.000 0.890 20 L HN 0.428 nan 8.230 nan 0.000 0.432 21 E N -0.771 119.508 120.200 0.133 0.000 2.023 21 E HA -0.229 4.137 4.350 0.027 0.000 0.196 21 E C 2.200 178.824 176.600 0.040 0.000 1.003 21 E CA 1.372 57.821 56.400 0.082 0.000 0.809 21 E CB -0.520 29.228 29.700 0.079 0.000 0.755 21 E HN 0.473 nan 8.360 nan 0.000 0.449 22 M N 0.257 119.866 119.600 0.015 0.000 2.700 22 M HA 0.024 4.520 4.480 0.027 0.000 0.249 22 M C 0.694 176.991 176.300 -0.005 0.000 1.082 22 M CA 0.779 56.075 55.300 -0.007 0.000 1.077 22 M CB -0.244 32.335 32.600 -0.035 0.000 1.477 22 M HN 0.197 nan 8.290 nan 0.000 0.529 26 Q N 1.239 121.021 119.800 -0.030 0.000 2.348 26 Q HA 0.627 4.983 4.340 0.027 0.000 0.265 26 Q C -1.683 174.308 176.000 -0.015 0.000 0.998 26 Q CA -0.511 55.282 55.803 -0.016 0.000 0.831 26 Q CB 1.499 30.228 28.738 -0.015 0.000 1.251 26 Q HN 0.682 nan 8.270 nan 0.000 0.456 27 V N 5.299 125.209 119.914 -0.007 0.000 2.398 27 V HA 0.184 4.320 4.120 0.027 0.000 0.286 27 V C 0.808 176.905 176.094 0.005 0.000 1.026 27 V CA -0.337 61.962 62.300 -0.000 0.000 0.868 27 V CB 1.305 33.128 31.823 0.001 0.000 0.982 27 V HN 0.819 nan 8.190 nan 0.000 0.443 28 V N 1.644 121.577 119.914 0.032 0.000 3.523 28 V HA 0.778 4.914 4.120 0.027 0.000 0.255 28 V C 0.554 176.683 176.094 0.059 0.000 1.226 28 V CA 0.782 63.107 62.300 0.042 0.000 1.092 28 V CB 0.375 32.238 31.823 0.067 0.000 0.817 28 V HN 0.920 nan 8.190 nan 0.000 0.458 29 A N -0.443 122.454 122.820 0.128 0.000 2.594 29 A HA 0.849 5.185 4.320 0.027 0.000 0.295 29 A C -1.275 176.467 177.584 0.264 0.000 1.071 29 A CA -0.409 51.736 52.037 0.179 0.000 0.685 29 A CB 2.269 21.540 19.000 0.452 0.000 1.285 29 A HN 0.538 nan 8.150 nan 0.000 0.405 30 V N 1.200 121.196 119.914 0.136 0.000 2.841 30 V HA 0.581 4.717 4.120 0.027 0.000 0.310 30 V C -0.702 175.464 176.094 0.120 0.000 1.090 30 V CA -0.670 61.726 62.300 0.161 0.000 0.930 30 V CB 2.270 34.060 31.823 -0.054 0.000 1.014 30 V HN 1.001 nan 8.190 nan 0.000 0.425 31 N N 2.157 120.998 118.700 0.235 0.000 2.296 31 N HA 0.641 5.397 4.740 0.027 0.000 0.294 31 N C -1.909 173.694 175.510 0.156 0.000 1.033 31 N CA -0.372 52.771 53.050 0.155 0.000 0.839 31 N CB 1.894 40.445 38.487 0.107 0.000 1.395 31 N HN 0.769 nan 8.380 nan 0.000 0.479 32 D N 3.196 123.646 120.400 0.084 0.000 2.614 32 D HA 0.159 4.815 4.640 0.027 0.000 0.203 32 D C -2.413 173.906 176.300 0.031 0.000 1.312 32 D CA -0.982 53.090 54.000 0.120 0.000 0.889 32 D CB 2.274 43.167 40.800 0.156 0.000 1.615 32 D HN 0.375 nan 8.370 nan 0.000 0.567 33 P HA 0.073 nan 4.420 nan 0.000 0.231 33 P C 0.973 178.027 177.300 -0.409 0.000 1.168 33 P CA 0.311 63.228 63.100 -0.305 0.000 0.779 33 P CB 0.097 31.490 31.700 -0.511 0.000 0.844 34 F N -0.418 119.588 119.950 0.094 0.000 2.695 34 F HA 0.342 4.882 4.527 0.022 0.000 0.303 34 F C 1.228 177.112 175.800 0.140 0.000 1.091 34 F CA -0.041 58.023 58.000 0.107 0.000 1.300 34 F CB 0.273 39.339 39.000 0.111 0.000 1.071 34 F HN -0.279 nan 8.300 nan 0.000 0.578 35 I N 0.673 121.395 120.570 0.253 0.000 2.439 35 I HA 0.411 4.597 4.170 0.027 0.000 0.283 35 I C 0.126 176.341 176.117 0.164 0.000 1.023 35 I CA -1.028 60.425 61.300 0.255 0.000 1.100 35 I CB 1.185 39.311 38.000 0.210 0.000 1.238 35 I HN -0.081 nan 8.210 nan 0.000 0.445 36 A N 4.766 127.711 122.820 0.208 0.000 2.547 36 A HA 0.024 4.360 4.320 0.027 0.000 0.233 36 A C 1.084 178.730 177.584 0.102 0.000 1.067 36 A CA -0.123 51.991 52.037 0.128 0.000 0.763 36 A CB 0.290 19.366 19.000 0.127 0.000 1.007 36 A HN 0.810 nan 8.150 nan 0.000 0.506 37 L N 0.959 122.199 121.223 0.030 0.000 2.127 37 L HA -0.173 4.183 4.340 0.027 0.000 0.211 37 L C 2.419 179.319 176.870 0.050 0.000 1.089 37 L CA 2.800 57.633 54.840 -0.010 0.000 0.757 37 L CB -0.704 41.330 42.059 -0.042 0.000 0.899 37 L HN 0.909 nan 8.230 nan 0.000 0.434 38 E N -1.729 118.529 120.200 0.097 0.000 2.158 38 E HA -0.281 4.085 4.350 0.027 0.000 0.191 38 E C 2.067 178.824 176.600 0.262 0.000 0.982 38 E CA 1.093 57.575 56.400 0.137 0.000 0.823 38 E CB -1.020 28.738 29.700 0.096 0.000 0.766 38 E HN 0.576 nan 8.360 nan 0.000 0.468 39 Y N 1.368 121.739 120.300 0.119 0.000 2.439 39 Y HA 0.105 4.671 4.550 0.026 0.000 0.292 39 Y C 2.253 178.322 175.900 0.282 0.000 1.130 39 Y CA 0.714 58.934 58.100 0.199 0.000 1.254 39 Y CB -0.217 38.340 38.460 0.162 0.000 1.000 39 Y HN -0.062 nan 8.280 nan 0.000 0.554 40 M N -0.918 118.821 119.600 0.231 0.000 2.132 40 M HA -0.151 4.345 4.480 0.027 0.000 0.263 40 M C 2.290 178.751 176.300 0.268 0.000 1.065 40 M CA 1.887 57.281 55.300 0.157 0.000 1.122 40 M CB -0.547 31.968 32.600 -0.142 0.000 1.365 40 M HN 0.200 nan 8.290 nan 0.000 0.411 41 V N -1.689 118.356 119.914 0.219 0.000 2.407 41 V HA -0.283 3.853 4.120 0.027 0.000 0.248 41 V C 2.057 178.350 176.094 0.331 0.000 1.055 41 V CA 1.695 64.137 62.300 0.236 0.000 1.049 41 V CB -1.385 30.544 31.823 0.177 0.000 0.662 41 V HN 0.510 nan 8.190 nan 0.000 0.455 42 Y N 0.732 121.199 120.300 0.277 0.000 2.133 42 Y HA -0.084 4.481 4.550 0.026 0.000 0.287 42 Y C 2.540 178.629 175.900 0.316 0.000 1.134 42 Y CA 2.377 60.687 58.100 0.349 0.000 1.133 42 Y CB -0.163 38.535 38.460 0.397 0.000 0.987 42 Y HN 0.166 nan 8.280 nan 0.000 0.502 43 M N -1.010 118.664 119.600 0.125 0.000 2.358 43 M HA -0.146 4.350 4.480 0.027 0.000 0.264 43 M C 1.730 178.036 176.300 0.010 0.000 1.064 43 M CA 1.462 56.734 55.300 -0.047 0.000 1.093 43 M CB -0.278 32.290 32.600 -0.054 0.000 1.401 43 M HN 0.454 nan 8.290 nan 0.000 0.440 44 F N 0.713 120.662 119.950 -0.002 0.000 2.220 44 F HA -0.031 4.512 4.527 0.026 0.000 0.290 44 F C 2.299 178.034 175.800 -0.109 0.000 1.080 44 F CA 1.327 59.293 58.000 -0.056 0.000 1.318 44 F CB -0.138 38.877 39.000 0.025 0.000 1.063 44 F HN -0.121 nan 8.300 nan 0.000 0.498 45 K N -0.531 119.800 120.400 -0.116 0.000 2.026 45 K HA -0.167 4.169 4.320 0.027 0.000 0.208 45 K C -0.318 175.996 176.600 -0.477 0.000 1.048 45 K CA 1.250 57.351 56.287 -0.310 0.000 0.929 45 K CB -0.337 31.971 32.500 -0.320 0.000 0.713 45 K HN 0.254 nan 8.250 nan 0.000 0.439 46 Y N 0.519 120.690 120.300 -0.215 0.000 2.330 46 Y HA 0.265 4.831 4.550 0.026 0.000 0.336 46 Y C -0.537 175.237 175.900 -0.209 0.000 1.036 46 Y CA -0.913 57.057 58.100 -0.217 0.000 1.125 46 Y CB 1.477 39.758 38.460 -0.298 0.000 1.194 46 Y HN -0.004 nan 8.280 nan 0.000 0.469 47 D N 1.314 121.723 120.400 0.015 0.000 2.602 47 D HA 0.164 4.820 4.640 0.027 0.000 0.245 47 D C 0.038 176.333 176.300 -0.008 0.000 1.325 47 D CA -0.079 53.916 54.000 -0.008 0.000 0.952 47 D CB 1.862 42.664 40.800 0.003 0.000 1.317 47 D HN 0.576 nan 8.370 nan 0.000 0.577 48 S N 1.648 117.336 115.700 -0.019 0.000 2.365 48 S HA -0.161 4.325 4.470 0.027 0.000 0.225 48 S C 1.773 176.313 174.600 -0.100 0.000 1.039 48 S CA 1.670 59.846 58.200 -0.039 0.000 1.033 48 S CB 0.048 63.229 63.200 -0.032 0.000 0.887 48 S HN 0.599 nan 8.310 nan 0.000 0.447 49 T N 0.530 114.979 114.554 -0.175 0.000 2.851 49 T HA 0.006 4.372 4.350 0.027 0.000 0.262 49 T C 1.113 175.501 174.700 -0.519 0.000 1.043 49 T CA 0.864 62.738 62.100 -0.376 0.000 1.140 49 T CB -0.176 68.369 68.868 -0.537 0.000 0.872 49 T HN 0.479 nan 8.240 nan 0.000 0.446 50 H N 0.323 119.336 119.070 -0.094 0.000 2.542 50 H HA 0.462 5.034 4.556 0.026 0.000 0.283 50 H C 1.366 176.621 175.328 -0.121 0.000 1.059 50 H CA 0.344 56.302 56.048 -0.151 0.000 1.162 50 H CB -0.046 29.623 29.762 -0.154 0.000 1.539 50 H HN 0.483 nan 8.280 nan 0.000 0.543 51 G N 1.531 110.318 108.800 -0.021 0.000 2.829 51 G HA2 -0.247 3.729 3.960 0.027 0.000 0.628 51 G HA3 -0.247 3.729 3.960 0.027 0.000 0.628 51 G C -0.059 174.826 174.900 -0.025 0.000 1.412 51 G CA -0.474 44.612 45.100 -0.023 0.000 0.864 51 G HN 0.183 nan 8.290 nan 0.000 0.544 52 M N 0.020 119.599 119.600 -0.035 0.000 2.217 52 M HA 0.412 4.908 4.480 0.027 0.000 0.354 52 M C 0.506 176.749 176.300 -0.094 0.000 1.225 52 M CA -0.224 55.019 55.300 -0.096 0.000 1.137 52 M CB 0.838 33.382 32.600 -0.093 0.000 1.576 52 M HN 0.458 nan 8.290 nan 0.000 0.461 53 F N 3.217 123.001 119.950 -0.278 0.000 2.538 53 F HA 0.049 4.592 4.527 0.027 0.000 0.371 53 F C 0.822 176.546 175.800 -0.126 0.000 1.087 53 F CA 0.027 57.890 58.000 -0.229 0.000 1.250 53 F CB 0.677 39.471 39.000 -0.344 0.000 1.110 53 F HN 0.512 nan 8.300 nan 0.000 0.570 54 K N 4.458 124.463 120.400 -0.658 0.000 1.984 54 K HA 0.101 4.437 4.320 0.027 0.000 0.209 54 K C 1.576 178.021 176.600 -0.258 0.000 1.046 54 K CA 0.936 56.982 56.287 -0.403 0.000 0.934 54 K CB -1.218 31.047 32.500 -0.393 0.000 0.717 54 K HN 0.679 nan 8.250 nan 0.000 0.438 55 G N 1.488 110.044 108.800 -0.406 0.000 2.504 55 G HA2 -0.015 3.961 3.960 0.027 0.000 0.291 55 G HA3 -0.015 3.961 3.960 0.027 0.000 0.291 55 G C -0.644 174.430 174.900 0.290 0.000 1.345 55 G CA -0.134 45.024 45.100 0.096 0.000 1.090 55 G HN 0.461 nan 8.290 nan 0.000 0.591 56 E N -1.857 118.507 120.200 0.273 0.000 2.156 56 E HA 0.526 4.892 4.350 0.027 0.000 0.279 56 E C -0.947 175.774 176.600 0.201 0.000 0.965 56 E CA -0.932 55.587 56.400 0.198 0.000 0.789 56 E CB 1.941 31.712 29.700 0.119 0.000 1.098 56 E HN 0.193 nan 8.360 nan 0.000 0.397 57 V N 3.754 123.770 119.914 0.169 0.000 2.495 57 V HA 0.599 4.735 4.120 0.027 0.000 0.298 57 V C -0.355 175.788 176.094 0.081 0.000 1.031 57 V CA -0.706 61.659 62.300 0.108 0.000 0.871 57 V CB 1.132 33.050 31.823 0.159 0.000 0.988 57 V HN 0.908 nan 8.190 nan 0.000 0.432 58 K N 2.359 122.781 120.400 0.038 0.000 2.625 58 K HA 0.663 4.999 4.320 0.027 0.000 0.284 58 K C -1.917 174.686 176.600 0.005 0.000 0.984 58 K CA -0.922 55.388 56.287 0.039 0.000 0.865 58 K CB 1.888 34.414 32.500 0.044 0.000 1.468 58 K HN 0.212 nan 8.250 nan 0.000 0.407 59 V N 1.515 121.437 119.914 0.013 0.000 2.583 59 V HA 0.244 4.380 4.120 0.027 0.000 0.287 59 V C -0.146 175.940 176.094 -0.012 0.000 1.051 59 V CA 0.002 62.296 62.300 -0.010 0.000 1.010 59 V CB 1.049 32.873 31.823 0.002 0.000 0.988 59 V HN 0.725 nan 8.190 nan 0.000 0.478 60 E N 3.465 123.648 120.200 -0.029 0.000 2.923 60 E HA 0.203 4.569 4.350 0.027 0.000 0.266 60 E C -1.212 175.369 176.600 -0.032 0.000 1.157 60 E CA -0.340 56.045 56.400 -0.024 0.000 0.795 60 E CB 0.718 30.404 29.700 -0.023 0.000 1.454 60 E HN 0.847 nan 8.360 nan 0.000 0.386 61 D N 1.500 121.884 120.400 -0.026 0.000 2.990 61 D HA -0.170 4.486 4.640 0.027 0.000 0.245 61 D C 0.818 177.091 176.300 -0.046 0.000 1.120 61 D CA 1.163 55.146 54.000 -0.029 0.000 0.838 61 D CB -1.368 39.416 40.800 -0.025 0.000 1.000 61 D HN 0.858 nan 8.370 nan 0.000 0.420 62 G N -0.951 107.819 108.800 -0.050 0.000 2.212 62 G HA2 -0.038 3.938 3.960 0.027 0.000 0.267 62 G HA3 -0.038 3.938 3.960 0.027 0.000 0.267 62 G C 0.397 175.230 174.900 -0.111 0.000 1.002 62 G CA 1.051 46.108 45.100 -0.072 0.000 0.729 62 G HN 1.371 nan 8.290 nan 0.000 0.517 63 A N -1.221 121.538 122.820 -0.102 0.000 2.423 63 A HA 0.863 5.199 4.320 0.027 0.000 0.304 63 A C -0.649 176.862 177.584 -0.121 0.000 1.104 63 A CA -0.692 51.266 52.037 -0.131 0.000 0.757 63 A CB 1.825 20.759 19.000 -0.109 0.000 1.313 63 A HN 1.278 nan 8.150 nan 0.000 0.423 64 L N 1.726 122.857 121.223 -0.153 0.000 2.282 64 L HA 0.658 5.014 4.340 0.027 0.000 0.288 64 L C -0.914 175.874 176.870 -0.136 0.000 1.033 64 L CA -0.245 54.501 54.840 -0.156 0.000 0.807 64 L CB 1.372 43.293 42.059 -0.230 0.000 1.209 64 L HN 0.377 nan 8.230 nan 0.000 0.423 65 V N 6.142 125.996 119.914 -0.100 0.000 2.384 65 V HA 0.510 4.646 4.120 0.027 0.000 0.287 65 V C -0.574 175.480 176.094 -0.066 0.000 1.020 65 V CA -0.601 61.657 62.300 -0.071 0.000 0.850 65 V CB 1.801 33.605 31.823 -0.031 0.000 0.987 65 V HN 0.504 nan 8.190 nan 0.000 0.436 66 V N 4.015 123.885 119.914 -0.073 0.000 2.376 66 V HA 0.445 4.581 4.120 0.027 0.000 0.287 66 V C -0.106 176.032 176.094 0.073 0.000 1.015 66 V CA -0.616 61.663 62.300 -0.035 0.000 0.834 66 V CB 1.207 32.907 31.823 -0.204 0.000 1.001 66 V HN 0.944 nan 8.190 nan 0.000 0.428 67 D N 4.463 124.947 120.400 0.139 0.000 2.723 67 D HA -0.189 4.467 4.640 0.027 0.000 0.236 67 D C 1.341 177.685 176.300 0.075 0.000 1.138 67 D CA 1.965 56.046 54.000 0.135 0.000 0.676 67 D CB -1.074 39.839 40.800 0.189 0.000 1.069 67 D HN 1.333 nan 8.370 nan 0.000 0.430 68 G N -1.206 107.623 108.800 0.049 0.000 2.383 68 G HA2 -0.394 3.582 3.960 0.027 0.000 0.229 68 G HA3 -0.394 3.582 3.960 0.027 0.000 0.229 68 G C 0.481 175.389 174.900 0.012 0.000 1.089 68 G CA 0.487 45.604 45.100 0.028 0.000 0.640 68 G HN 0.404 nan 8.290 nan 0.000 0.510 69 K N 1.523 121.930 120.400 0.012 0.000 2.472 69 K HA 0.395 4.731 4.320 0.027 0.000 0.280 69 K C 0.457 177.037 176.600 -0.034 0.000 1.028 69 K CA 0.351 56.633 56.287 -0.008 0.000 1.045 69 K CB 0.871 33.367 32.500 -0.006 0.000 0.902 69 K HN 0.485 nan 8.250 nan 0.000 0.478 70 K N 4.602 124.981 120.400 -0.035 0.000 2.263 70 K HA 0.274 4.610 4.320 0.027 0.000 0.272 70 K C -0.815 175.744 176.600 -0.069 0.000 1.033 70 K CA -0.290 55.965 56.287 -0.053 0.000 0.884 70 K CB 0.412 32.888 32.500 -0.040 0.000 1.107 70 K HN 0.508 nan 8.250 nan 0.000 0.460 71 I N 4.564 125.071 120.570 -0.105 0.000 2.354 71 I HA 0.088 4.274 4.170 0.027 0.000 0.286 71 I C 0.521 176.532 176.117 -0.177 0.000 1.007 71 I CA -0.865 60.362 61.300 -0.122 0.000 1.167 71 I CB 1.679 39.591 38.000 -0.148 0.000 1.320 71 I HN 0.658 nan 8.210 nan 0.000 0.458 72 T N 4.546 118.977 114.554 -0.204 0.000 2.907 72 T HA 0.467 4.833 4.350 0.027 0.000 0.298 72 T C -0.246 174.125 174.700 -0.547 0.000 1.017 72 T CA -0.467 61.422 62.100 -0.352 0.000 1.118 72 T CB 1.087 69.731 68.868 -0.375 0.000 0.948 72 T HN 0.239 nan 8.240 nan 0.000 0.531 73 V N 4.622 124.198 119.914 -0.562 0.000 2.459 73 V HA 0.568 4.704 4.120 0.027 0.000 0.295 73 V C -0.421 175.307 176.094 -0.611 0.000 1.029 73 V CA -0.878 61.110 62.300 -0.521 0.000 0.874 73 V CB 0.816 32.449 31.823 -0.317 0.000 0.985 73 V HN 0.909 nan 8.190 nan 0.000 0.438 74 F N 2.322 122.186 119.950 -0.143 0.000 2.556 74 F HA 0.549 5.092 4.527 0.028 0.000 0.327 74 F C 0.970 176.681 175.800 -0.149 0.000 1.059 74 F CA -0.807 57.090 58.000 -0.171 0.000 0.953 74 F CB 1.854 40.690 39.000 -0.273 0.000 1.227 74 F HN 0.378 nan 8.300 nan 0.000 0.478 75 N N 0.918 119.656 118.700 0.063 0.000 2.433 75 N HA 0.064 4.820 4.740 0.027 0.000 0.270 75 N C -0.799 174.670 175.510 -0.068 0.000 1.354 75 N CA -0.124 52.910 53.050 -0.026 0.000 0.889 75 N CB 0.518 38.976 38.487 -0.049 0.000 1.285 75 N HN 0.522 nan 8.380 nan 0.000 0.503 76 E N 0.782 120.940 120.200 -0.069 0.000 2.360 76 E HA 0.042 4.408 4.350 0.027 0.000 0.269 76 E C 1.046 177.597 176.600 -0.082 0.000 1.022 76 E CA -0.174 56.160 56.400 -0.109 0.000 0.887 76 E CB 1.591 31.183 29.700 -0.181 0.000 0.990 76 E HN 0.129 nan 8.360 nan 0.000 0.426 77 M N 2.599 122.148 119.600 -0.086 0.000 2.334 77 M HA -0.013 4.483 4.480 0.027 0.000 0.266 77 M C -0.098 176.227 176.300 0.043 0.000 1.082 77 M CA 1.451 56.727 55.300 -0.040 0.000 1.141 77 M CB 0.427 32.988 32.600 -0.065 0.000 1.380 77 M HN 0.129 nan 8.290 nan 0.000 0.440 78 K N 0.961 121.338 120.400 -0.037 0.000 2.307 78 K HA 0.304 4.640 4.320 0.027 0.000 0.263 78 K C -1.967 174.499 176.600 -0.223 0.000 0.973 78 K CA -1.864 54.364 56.287 -0.098 0.000 0.846 78 K CB 1.220 33.661 32.500 -0.097 0.000 1.100 78 K HN -0.058 nan 8.250 nan 0.000 0.438 79 P HA -0.271 nan 4.420 nan 0.000 0.217 79 P C 0.429 177.480 177.300 -0.414 0.000 1.148 79 P CA 1.493 64.271 63.100 -0.537 0.000 0.834 79 P CB 0.254 31.258 31.700 -1.162 0.000 0.783 80 E N -0.882 119.111 120.200 -0.344 0.000 2.320 80 E HA 0.011 4.377 4.350 0.027 0.000 0.189 80 E C 0.455 176.944 176.600 -0.185 0.000 1.100 80 E CA 0.033 56.299 56.400 -0.224 0.000 1.009 80 E CB -0.738 28.857 29.700 -0.175 0.000 1.145 80 E HN 0.199 nan 8.360 nan 0.000 0.454 81 N N 0.409 118.972 118.700 -0.229 0.000 2.129 81 N HA 0.204 4.960 4.740 0.027 0.000 0.222 81 N C 0.130 175.429 175.510 -0.351 0.000 1.303 81 N CA -0.190 52.722 53.050 -0.230 0.000 0.897 81 N CB 0.869 39.243 38.487 -0.188 0.000 1.093 81 N HN 0.198 nan 8.380 nan 0.000 0.501 82 I N 4.158 124.445 120.570 -0.471 0.000 2.505 82 I HA 0.088 4.274 4.170 0.027 0.000 0.287 82 I C -1.714 173.868 176.117 -0.891 0.000 1.104 82 I CA -1.056 59.724 61.300 -0.866 0.000 1.387 82 I CB 0.763 38.051 38.000 -1.187 0.000 1.404 82 I HN -0.224 nan 8.210 nan 0.000 0.528 83 P HA -0.012 nan 4.420 nan 0.000 0.225 83 P C 0.607 177.632 177.300 -0.458 0.000 1.768 83 P CA -0.082 62.657 63.100 -0.601 0.000 0.943 83 P CB -0.194 31.194 31.700 -0.521 0.000 1.936 84 W N 1.725 122.883 121.300 -0.236 0.000 2.302 84 W HA -0.306 4.368 4.660 0.023 0.000 0.320 84 W C 2.730 179.257 176.519 0.013 0.000 1.241 84 W CA 1.614 58.926 57.345 -0.055 0.000 1.264 84 W CB -1.374 28.074 29.460 -0.020 0.000 1.154 84 W HN 0.217 nan 8.180 nan 0.000 0.483 85 S N 0.382 116.228 115.700 0.243 0.000 2.392 85 S HA -0.276 4.210 4.470 0.027 0.000 0.232 85 S C 1.724 176.404 174.600 0.133 0.000 1.041 85 S CA 1.512 59.805 58.200 0.155 0.000 1.026 85 S CB -0.565 62.694 63.200 0.099 0.000 0.845 85 S HN 0.164 nan 8.310 nan 0.000 0.465 86 K N 2.323 122.788 120.400 0.109 0.000 2.032 86 K HA 0.119 4.455 4.320 0.027 0.000 0.209 86 K C 2.427 179.136 176.600 0.182 0.000 1.048 86 K CA 1.511 57.868 56.287 0.117 0.000 0.927 86 K CB -1.193 31.361 32.500 0.089 0.000 0.712 86 K HN 0.556 nan 8.250 nan 0.000 0.441 87 A N 0.082 123.079 122.820 0.296 0.000 2.168 87 A HA 0.174 4.510 4.320 0.027 0.000 0.215 87 A C 1.320 179.026 177.584 0.205 0.000 1.152 87 A CA 1.224 53.431 52.037 0.284 0.000 0.716 87 A CB -0.395 18.866 19.000 0.435 0.000 0.794 87 A HN 0.423 nan 8.150 nan 0.000 0.465 88 G N -1.955 106.963 108.800 0.195 0.000 2.149 88 G HA2 0.110 4.086 3.960 0.027 0.000 0.235 88 G HA3 0.110 4.086 3.960 0.027 0.000 0.235 88 G C 0.234 175.222 174.900 0.146 0.000 1.018 88 G CA 0.295 45.481 45.100 0.143 0.000 0.728 88 G HN 1.585 nan 8.290 nan 0.000 0.508 89 A N -0.519 122.424 122.820 0.206 0.000 2.309 89 A HA 0.761 5.097 4.320 0.027 0.000 0.290 89 A C 0.876 178.478 177.584 0.031 0.000 1.206 89 A CA 0.527 52.641 52.037 0.128 0.000 0.850 89 A CB 0.518 19.639 19.000 0.200 0.000 1.118 89 A HN 0.454 nan 8.150 nan 0.000 0.523 90 E N 1.224 121.439 120.200 0.024 0.000 2.206 90 E HA 0.061 4.427 4.350 0.027 0.000 0.195 90 E C -0.848 175.646 176.600 -0.176 0.000 0.935 90 E CA 0.559 56.951 56.400 -0.013 0.000 0.875 90 E CB 0.221 29.995 29.700 0.123 0.000 0.841 90 E HN 0.771 nan 8.360 nan 0.000 0.477 91 Y N 1.333 121.529 120.300 -0.174 0.000 2.434 91 Y HA 0.218 4.785 4.550 0.028 0.000 0.341 91 Y C -0.204 175.496 175.900 -0.333 0.000 0.965 91 Y CA -0.824 57.156 58.100 -0.201 0.000 1.205 91 Y CB 0.615 38.992 38.460 -0.137 0.000 1.121 91 Y HN -0.076 nan 8.280 nan 0.000 0.507 92 I N 4.612 124.945 120.570 -0.395 0.000 2.331 92 I HA 0.184 4.370 4.170 0.027 0.000 0.292 92 I C -0.105 175.802 176.117 -0.351 0.000 0.998 92 I CA -1.023 59.922 61.300 -0.593 0.000 1.267 92 I CB 1.085 38.473 38.000 -1.020 0.000 1.386 92 I HN 0.177 nan 8.210 nan 0.000 0.476 93 V N 6.112 125.875 119.914 -0.251 0.000 2.339 93 V HA 0.155 4.291 4.120 0.027 0.000 0.261 93 V C 0.683 176.742 176.094 -0.059 0.000 1.058 93 V CA -0.622 61.614 62.300 -0.107 0.000 0.897 93 V CB 0.492 32.285 31.823 -0.050 0.000 1.052 93 V HN 0.573 nan 8.190 nan 0.000 0.480 94 E N 3.582 123.765 120.200 -0.029 0.000 1.944 94 E HA 0.132 4.498 4.350 0.027 0.000 0.272 94 E C 0.783 177.469 176.600 0.143 0.000 1.195 94 E CA 0.061 56.516 56.400 0.092 0.000 0.926 94 E CB 1.035 30.826 29.700 0.153 0.000 1.051 94 E HN 0.778 nan 8.360 nan 0.000 0.404 95 S N 0.714 116.512 115.700 0.164 0.000 2.754 95 S HA 0.003 4.489 4.470 0.027 0.000 0.247 95 S C 1.254 175.941 174.600 0.145 0.000 1.031 95 S CA 0.116 58.407 58.200 0.151 0.000 1.014 95 S CB 0.069 63.354 63.200 0.142 0.000 0.918 95 S HN 0.360 nan 8.310 nan 0.000 0.519 96 T N -1.974 112.674 114.554 0.157 0.000 2.942 96 T HA 0.348 4.714 4.350 0.027 0.000 0.265 96 T C 1.891 176.592 174.700 0.002 0.000 1.062 96 T CA 1.244 63.401 62.100 0.096 0.000 1.139 96 T CB -0.780 68.133 68.868 0.076 0.000 0.883 96 T HN 1.354 nan 8.240 nan 0.000 0.468 97 G N 0.309 109.107 108.800 -0.004 0.000 2.175 97 G HA2 -0.318 3.658 3.960 0.027 0.000 0.244 97 G HA3 -0.318 3.658 3.960 0.027 0.000 0.244 97 G C 0.988 175.823 174.900 -0.109 0.000 0.982 97 G CA 0.606 45.688 45.100 -0.029 0.000 0.641 97 G HN 1.453 nan 8.290 nan 0.000 0.527 98 V N -3.568 116.180 119.914 -0.277 0.000 3.379 98 V HA 0.615 4.751 4.120 0.027 0.000 0.249 98 V C 1.092 176.930 176.094 -0.427 0.000 1.184 98 V CA 0.712 62.751 62.300 -0.435 0.000 1.106 98 V CB -0.257 31.160 31.823 -0.678 0.000 0.826 98 V HN 0.325 nan 8.190 nan 0.000 0.465 99 F N 2.906 122.912 119.950 0.092 0.000 2.578 99 F HA 0.497 5.032 4.527 0.013 0.000 0.314 99 F C 1.620 177.476 175.800 0.093 0.000 1.225 99 F CA -0.242 57.809 58.000 0.085 0.000 1.215 99 F CB 0.044 39.100 39.000 0.094 0.000 1.448 99 F HN 0.171 nan 8.300 nan 0.000 0.548 100 T N -3.541 111.114 114.554 0.167 0.000 3.107 100 T HA 0.063 4.429 4.350 0.027 0.000 0.249 100 T C 0.778 175.555 174.700 0.128 0.000 1.096 100 T CA 0.378 62.558 62.100 0.134 0.000 1.012 100 T CB -0.423 68.494 68.868 0.082 0.000 0.977 100 T HN 0.310 nan 8.240 nan 0.000 0.527 101 T N -0.899 113.737 114.554 0.137 0.000 2.925 101 T HA 0.592 4.958 4.350 0.027 0.000 0.285 101 T C 1.419 176.196 174.700 0.129 0.000 1.021 101 T CA -0.972 61.197 62.100 0.116 0.000 1.042 101 T CB 1.168 70.094 68.868 0.096 0.000 1.037 101 T HN 0.072 nan 8.240 nan 0.000 0.481 102 I N 0.564 121.206 120.570 0.120 0.000 2.145 102 I HA -0.223 3.963 4.170 0.027 0.000 0.244 102 I C 2.851 179.048 176.117 0.133 0.000 1.075 102 I CA 1.446 62.828 61.300 0.137 0.000 1.332 102 I CB -0.407 37.667 38.000 0.123 0.000 1.033 102 I HN 0.751 nan 8.210 nan 0.000 0.410 103 E N 1.649 121.913 120.200 0.106 0.000 2.026 103 E HA -0.269 4.097 4.350 0.027 0.000 0.206 103 E C 2.128 178.778 176.600 0.083 0.000 1.028 103 E CA 2.066 58.520 56.400 0.089 0.000 0.845 103 E CB -0.339 29.405 29.700 0.074 0.000 0.772 103 E HN 0.594 nan 8.360 nan 0.000 0.462 104 K N 0.023 120.480 120.400 0.094 0.000 2.296 104 K HA 0.120 4.456 4.320 0.027 0.000 0.200 104 K C 1.982 178.592 176.600 0.017 0.000 1.048 104 K CA 1.041 57.370 56.287 0.071 0.000 0.966 104 K CB -0.012 32.599 32.500 0.184 0.000 0.754 104 K HN 0.022 nan 8.250 nan 0.000 0.466 105 A N 1.629 124.508 122.820 0.099 0.000 2.067 105 A HA -0.029 4.307 4.320 0.027 0.000 0.219 105 A C 2.096 179.659 177.584 -0.035 0.000 1.158 105 A CA 1.293 53.391 52.037 0.103 0.000 0.661 105 A CB -0.447 18.648 19.000 0.158 0.000 0.801 105 A HN 0.343 nan 8.150 nan 0.000 0.452 106 S N -0.075 115.635 115.700 0.016 0.000 2.442 106 S HA -0.007 4.479 4.470 0.027 0.000 0.236 106 S C 2.194 176.761 174.600 -0.056 0.000 1.007 106 S CA 0.830 59.081 58.200 0.085 0.000 0.965 106 S CB -0.371 63.029 63.200 0.333 0.000 0.773 106 S HN 0.800 nan 8.310 nan 0.000 0.504 107 A N 1.959 124.671 122.820 -0.180 0.000 1.971 107 A HA -0.258 4.078 4.320 0.027 0.000 0.222 107 A C 1.744 179.185 177.584 -0.237 0.000 1.182 107 A CA 1.798 53.684 52.037 -0.251 0.000 0.649 107 A CB -1.008 17.719 19.000 -0.454 0.000 0.818 107 A HN 0.588 nan 8.150 nan 0.000 0.458 108 H N -1.762 117.186 119.070 -0.203 0.000 2.489 108 H HA -0.143 4.431 4.556 0.030 0.000 0.295 108 H C 1.782 177.050 175.328 -0.100 0.000 1.082 108 H CA 1.594 57.577 56.048 -0.108 0.000 1.295 108 H CB -0.380 29.237 29.762 -0.242 0.000 1.380 108 H HN 0.617 nan 8.280 nan 0.000 0.548 109 F N 1.433 121.462 119.950 0.132 0.000 2.186 109 F HA -0.100 4.442 4.527 0.024 0.000 0.299 109 F C 2.482 178.314 175.800 0.053 0.000 1.090 109 F CA 0.763 58.804 58.000 0.068 0.000 1.307 109 F CB -0.230 38.785 39.000 0.025 0.000 1.019 109 F HN 0.028 nan 8.300 nan 0.000 0.489 110 K N 1.159 121.674 120.400 0.191 0.000 2.442 110 K HA -0.044 4.292 4.320 0.027 0.000 0.198 110 K C 1.812 178.449 176.600 0.062 0.000 1.042 110 K CA 1.255 57.597 56.287 0.092 0.000 0.958 110 K CB -0.711 31.811 32.500 0.037 0.000 0.766 110 K HN 0.350 nan 8.250 nan 0.000 0.474 111 G N -0.715 108.148 108.800 0.104 0.000 3.088 111 G HA2 0.204 4.180 3.960 0.027 0.000 0.217 111 G HA3 0.204 4.180 3.960 0.027 0.000 0.217 111 G C 0.811 175.803 174.900 0.153 0.000 1.159 111 G CA 0.319 45.465 45.100 0.078 0.000 0.760 111 G HN 0.472 nan 8.290 nan 0.000 0.550 112 G N -1.285 107.624 108.800 0.182 0.000 2.168 112 G HA2 0.179 4.155 3.960 0.027 0.000 0.197 112 G HA3 0.179 4.155 3.960 0.027 0.000 0.197 112 G C 0.491 175.493 174.900 0.170 0.000 0.997 112 G CA 0.078 45.274 45.100 0.161 0.000 0.658 112 G HN 1.202 nan 8.290 nan 0.000 0.513 113 A N -0.180 122.755 122.820 0.191 0.000 2.407 113 A HA 0.733 5.069 4.320 0.027 0.000 0.248 113 A C 1.203 178.869 177.584 0.137 0.000 1.082 113 A CA 1.406 53.462 52.037 0.032 0.000 0.785 113 A CB 0.762 19.652 19.000 -0.183 0.000 1.020 113 A HN 0.351 nan 8.150 nan 0.000 0.489 114 K N 0.375 120.753 120.400 -0.038 0.000 2.108 114 K HA 0.148 4.484 4.320 0.027 0.000 0.204 114 K C 0.165 176.759 176.600 -0.010 0.000 1.036 114 K CA 1.322 57.565 56.287 -0.074 0.000 0.965 114 K CB 0.109 32.445 32.500 -0.274 0.000 0.804 114 K HN 0.602 nan 8.250 nan 0.000 0.454 115 K N -0.111 120.107 120.400 -0.304 0.000 2.395 115 K HA 0.463 4.799 4.320 0.027 0.000 0.247 115 K C -1.273 175.219 176.600 -0.180 0.000 0.973 115 K CA -0.939 55.250 56.287 -0.164 0.000 0.828 115 K CB 2.368 34.616 32.500 -0.420 0.000 1.272 115 K HN -0.149 nan 8.250 nan 0.000 0.439 116 V N 2.458 122.340 119.914 -0.053 0.000 2.577 116 V HA 0.424 4.560 4.120 0.027 0.000 0.303 116 V C -0.798 175.290 176.094 -0.010 0.000 1.042 116 V CA -0.896 61.325 62.300 -0.131 0.000 0.872 116 V CB 1.676 33.385 31.823 -0.190 0.000 0.998 116 V HN 0.538 nan 8.190 nan 0.000 0.423 117 I N 5.807 126.358 120.570 -0.032 0.000 2.354 117 I HA 0.442 4.628 4.170 0.027 0.000 0.286 117 I C -0.365 175.776 176.117 0.040 0.000 1.007 117 I CA -0.215 61.099 61.300 0.023 0.000 1.167 117 I CB 1.421 39.419 38.000 -0.002 0.000 1.320 117 I HN 0.354 nan 8.210 nan 0.000 0.458 118 I N 5.308 125.934 120.570 0.093 0.000 2.337 118 I HA 0.100 4.286 4.170 0.027 0.000 0.291 118 I C 0.946 177.150 176.117 0.145 0.000 1.046 118 I CA 0.189 61.562 61.300 0.121 0.000 1.324 118 I CB 0.889 38.971 38.000 0.138 0.000 1.409 118 I HN 0.627 nan 8.210 nan 0.000 0.494 119 S N 5.408 121.204 115.700 0.160 0.000 3.456 119 S HA 0.755 5.241 4.470 0.027 0.000 0.229 119 S C 0.159 174.950 174.600 0.319 0.000 1.416 119 S CA -0.133 58.226 58.200 0.266 0.000 1.197 119 S CB -0.454 62.895 63.200 0.249 0.000 1.201 119 S HN 0.803 nan 8.310 nan 0.000 0.479 120 A N 0.932 123.892 122.820 0.234 0.000 2.567 120 A HA 0.721 5.057 4.320 0.027 0.000 0.291 120 A C -3.378 174.271 177.584 0.109 0.000 1.048 120 A CA -1.452 50.662 52.037 0.129 0.000 0.661 120 A CB 0.028 19.075 19.000 0.080 0.000 1.288 120 A HN 0.328 nan 8.150 nan 0.000 0.424 121 P HA 0.345 nan 4.420 nan 0.000 0.269 121 P C -0.359 176.975 177.300 0.057 0.000 1.215 121 P CA 0.234 63.364 63.100 0.051 0.000 0.780 121 P CB 0.978 32.689 31.700 0.018 0.000 0.898 122 S N 0.961 116.695 115.700 0.056 0.000 2.542 122 S HA 0.607 5.093 4.470 0.027 0.000 0.293 122 S C 0.815 175.440 174.600 0.042 0.000 1.089 122 S CA -0.267 57.970 58.200 0.061 0.000 0.961 122 S CB 1.109 64.359 63.200 0.084 0.000 1.062 122 S HN 0.329 nan 8.310 nan 0.000 0.483 123 A N 2.321 125.166 122.820 0.042 0.000 2.067 123 A HA 0.101 4.437 4.320 0.027 0.000 0.217 123 A C 1.117 178.719 177.584 0.030 0.000 1.156 123 A CA 1.612 53.666 52.037 0.029 0.000 0.683 123 A CB -0.347 18.670 19.000 0.029 0.000 0.808 123 A HN 0.906 nan 8.150 nan 0.000 0.455 124 D N -2.198 118.228 120.400 0.044 0.000 2.453 124 D HA 0.350 5.006 4.640 0.027 0.000 0.256 124 D C 0.484 176.818 176.300 0.057 0.000 1.152 124 D CA 0.472 54.499 54.000 0.044 0.000 0.818 124 D CB -0.632 40.196 40.800 0.047 0.000 1.259 124 D HN 0.272 nan 8.370 nan 0.000 0.531 125 A N 1.204 124.069 122.820 0.076 0.000 2.354 125 A HA 0.588 4.924 4.320 0.027 0.000 0.269 125 A C -2.443 175.193 177.584 0.086 0.000 1.109 125 A CA -1.177 50.923 52.037 0.105 0.000 0.800 125 A CB 0.049 19.131 19.000 0.136 0.000 1.045 125 A HN -0.061 nan 8.150 nan 0.000 0.489 126 P HA 0.119 nan 4.420 nan 0.000 0.263 126 P C -0.501 176.766 177.300 -0.055 0.000 1.195 126 P CA 0.725 63.829 63.100 0.006 0.000 0.762 126 P CB 0.276 32.080 31.700 0.173 0.000 0.799 127 M N 3.762 123.206 119.600 -0.259 0.000 2.238 127 M HA 0.441 4.937 4.480 0.027 0.000 0.350 127 M C -0.620 175.408 176.300 -0.452 0.000 1.138 127 M CA -0.164 55.033 55.300 -0.171 0.000 1.040 127 M CB 0.615 33.167 32.600 -0.080 0.000 1.639 127 M HN 0.214 nan 8.290 nan 0.000 0.451 128 F N 1.640 121.620 119.950 0.050 0.000 2.579 128 F HA 0.736 5.279 4.527 0.026 0.000 0.324 128 F C -0.458 175.348 175.800 0.011 0.000 1.058 128 F CA -0.931 57.086 58.000 0.028 0.000 0.944 128 F CB 1.785 40.796 39.000 0.019 0.000 1.245 128 F HN 0.091 nan 8.300 nan 0.000 0.477 129 V N 1.401 121.422 119.914 0.179 0.000 2.509 129 V HA 0.172 4.308 4.120 0.027 0.000 0.289 129 V C -0.707 175.420 176.094 0.055 0.000 1.026 129 V CA -1.171 61.182 62.300 0.089 0.000 0.872 129 V CB 1.333 33.185 31.823 0.048 0.000 1.017 129 V HN 0.920 nan 8.190 nan 0.000 0.436 130 C N 4.166 123.473 119.300 0.012 0.000 2.465 130 C HA 0.399 4.875 4.460 0.027 0.000 0.402 130 C C 1.835 176.808 174.990 -0.029 0.000 1.448 130 C CA 1.441 60.434 59.018 -0.042 0.000 1.589 130 C CB -0.832 26.869 27.740 -0.065 0.000 2.535 130 C HN 1.463 nan 8.230 nan 0.000 0.600 131 G N 2.089 110.861 108.800 -0.046 0.000 2.241 131 G HA2 -0.232 3.744 3.960 0.027 0.000 0.244 131 G HA3 -0.232 3.744 3.960 0.027 0.000 0.244 131 G C 0.426 175.318 174.900 -0.012 0.000 0.998 131 G CA 0.426 45.509 45.100 -0.029 0.000 0.621 131 G HN 0.643 nan 8.290 nan 0.000 0.519 132 V N 0.875 120.791 119.914 0.002 0.000 2.743 132 V HA 0.235 4.371 4.120 0.027 0.000 0.237 132 V C 1.380 177.491 176.094 0.028 0.000 1.113 132 V CA 1.728 64.036 62.300 0.013 0.000 1.141 132 V CB 0.238 32.069 31.823 0.013 0.000 0.873 132 V HN 0.725 nan 8.190 nan 0.000 0.486 133 N N -0.434 118.302 118.700 0.060 0.000 2.536 133 N HA 0.182 4.938 4.740 0.027 0.000 0.286 133 N C 0.658 176.310 175.510 0.236 0.000 1.577 133 N CA -0.084 53.027 53.050 0.100 0.000 0.883 133 N CB -0.109 38.406 38.487 0.046 0.000 1.390 133 N HN 0.344 nan 8.380 nan 0.000 0.491 134 L N 0.657 121.962 121.223 0.137 0.000 2.275 134 L HA -0.069 4.287 4.340 0.027 0.000 0.215 134 L C 2.504 179.471 176.870 0.161 0.000 1.119 134 L CA 1.167 56.048 54.840 0.069 0.000 0.790 134 L CB -0.095 41.738 42.059 -0.377 0.000 0.919 134 L HN 0.345 nan 8.230 nan 0.000 0.443 135 E N 0.861 121.145 120.200 0.140 0.000 2.265 135 E HA -0.237 4.129 4.350 0.027 0.000 0.196 135 E C 1.293 178.027 176.600 0.224 0.000 0.996 135 E CA 0.994 57.496 56.400 0.170 0.000 0.832 135 E CB -0.222 29.540 29.700 0.103 0.000 0.756 135 E HN 0.477 nan 8.360 nan 0.000 0.491 136 K N 0.328 120.900 120.400 0.285 0.000 2.525 136 K HA -0.048 4.288 4.320 0.027 0.000 0.192 136 K C 0.407 177.256 176.600 0.414 0.000 1.029 136 K CA -0.022 56.441 56.287 0.293 0.000 1.029 136 K CB -0.267 32.370 32.500 0.229 0.000 0.814 136 K HN 0.184 nan 8.250 nan 0.000 0.503 137 Y N 2.209 122.711 120.300 0.337 0.000 2.336 137 Y HA 0.043 4.608 4.550 0.025 0.000 0.331 137 Y C 0.073 176.029 175.900 0.093 0.000 1.211 137 Y CA -0.567 57.630 58.100 0.161 0.000 1.346 137 Y CB 0.772 39.124 38.460 -0.180 0.000 1.271 137 Y HN -0.027 nan 8.280 nan 0.000 0.538 138 S N 3.545 118.685 115.700 -0.933 0.000 2.546 138 S HA 0.364 4.850 4.470 0.027 0.000 0.274 138 S C 0.018 174.093 174.600 -0.874 0.000 1.121 138 S CA -1.043 56.753 58.200 -0.673 0.000 0.887 138 S CB 2.042 65.083 63.200 -0.266 0.000 1.094 138 S HN 0.744 nan 8.310 nan 0.000 0.474 139 K N 1.481 121.611 120.400 -0.451 0.000 2.127 139 K HA -0.205 4.131 4.320 0.027 0.000 0.208 139 K C 1.411 177.908 176.600 -0.173 0.000 1.047 139 K CA 2.008 58.158 56.287 -0.228 0.000 0.927 139 K CB -0.586 31.861 32.500 -0.088 0.000 0.716 139 K HN 0.843 nan 8.250 nan 0.000 0.450 140 D N 0.970 121.268 120.400 -0.171 0.000 2.351 140 D HA -0.174 4.482 4.640 0.027 0.000 0.216 140 D C 0.431 176.680 176.300 -0.085 0.000 0.968 140 D CA 0.617 54.551 54.000 -0.110 0.000 0.899 140 D CB -0.142 40.605 40.800 -0.089 0.000 0.907 140 D HN 0.279 nan 8.370 nan 0.000 0.514 141 M N 1.062 120.599 119.600 -0.104 0.000 2.143 141 M HA 0.122 4.618 4.480 0.027 0.000 0.348 141 M C 0.971 177.326 176.300 0.093 0.000 1.375 141 M CA -0.244 55.070 55.300 0.022 0.000 1.124 141 M CB 1.431 34.082 32.600 0.085 0.000 1.669 141 M HN -0.270 nan 8.290 nan 0.000 0.469 142 K N 1.983 122.436 120.400 0.088 0.000 2.323 142 K HA 0.228 4.564 4.320 0.027 0.000 0.197 142 K C -0.029 176.767 176.600 0.326 0.000 1.043 142 K CA 0.569 56.935 56.287 0.131 0.000 0.997 142 K CB 0.568 33.017 32.500 -0.084 0.000 0.807 142 K HN 0.443 nan 8.250 nan 0.000 0.497 143 V N 2.253 122.331 119.914 0.274 0.000 2.569 143 V HA 0.282 4.418 4.120 0.027 0.000 0.301 143 V C -0.397 175.841 176.094 0.239 0.000 1.044 143 V CA -1.021 61.431 62.300 0.254 0.000 0.874 143 V CB 1.983 33.959 31.823 0.255 0.000 1.002 143 V HN 0.004 nan 8.190 nan 0.000 0.424 144 V N 1.821 121.873 119.914 0.231 0.000 3.126 144 V HA 0.966 5.102 4.120 0.027 0.000 0.314 144 V C -0.414 175.823 176.094 0.238 0.000 1.138 144 V CA -0.678 61.802 62.300 0.300 0.000 1.034 144 V CB 2.264 34.301 31.823 0.358 0.000 1.075 144 V HN 0.794 nan 8.190 nan 0.000 0.442 145 S N 0.199 116.067 115.700 0.280 0.000 2.526 145 S HA 0.448 4.934 4.470 0.027 0.000 0.293 145 S C 0.026 174.768 174.600 0.237 0.000 1.092 145 S CA -0.526 57.799 58.200 0.208 0.000 0.980 145 S CB 1.515 64.808 63.200 0.155 0.000 1.048 145 S HN 1.007 nan 8.310 nan 0.000 0.483 146 N N 2.505 121.322 118.700 0.195 0.000 2.276 146 N HA 0.345 5.101 4.740 0.027 0.000 0.212 146 N C 0.616 176.279 175.510 0.255 0.000 1.127 146 N CA 0.433 53.590 53.050 0.178 0.000 0.834 146 N CB -0.058 38.444 38.487 0.025 0.000 1.014 146 N HN 0.903 nan 8.380 nan 0.000 0.491 147 A N 0.385 123.329 122.820 0.207 0.000 6.082 147 A HA -0.238 4.098 4.320 0.027 0.000 0.269 147 A C 0.160 177.855 177.584 0.185 0.000 2.078 147 A CA 0.741 52.872 52.037 0.157 0.000 0.711 147 A CB -1.796 17.273 19.000 0.115 0.000 1.114 147 A HN 0.564 nan 8.150 nan 0.000 0.371 148 S N -1.569 114.166 115.700 0.059 0.000 2.664 148 S HA 0.515 5.001 4.470 0.027 0.000 0.304 148 S C 1.356 175.848 174.600 -0.180 0.000 1.099 148 S CA 0.158 58.275 58.200 -0.139 0.000 1.003 148 S CB 1.010 64.149 63.200 -0.101 0.000 1.092 148 S HN 2.395 nan 8.310 nan 0.000 0.525 149 C N 0.100 119.146 119.300 -0.424 0.000 2.411 149 C HA -0.036 4.440 4.460 0.027 0.000 0.279 149 C C 2.338 177.294 174.990 -0.058 0.000 1.288 149 C CA 1.229 60.169 59.018 -0.130 0.000 1.764 149 C CB -2.303 25.420 27.740 -0.028 0.000 1.974 149 C HN 0.900 nan 8.230 nan 0.000 0.498 150 T N 0.978 115.492 114.554 -0.067 0.000 2.896 150 T HA -0.071 4.295 4.350 0.027 0.000 0.263 150 T C 1.897 176.461 174.700 -0.226 0.000 1.050 150 T CA 2.044 64.009 62.100 -0.226 0.000 1.140 150 T CB -0.566 68.303 68.868 0.002 0.000 0.877 150 T HN 0.668 nan 8.240 nan 0.000 0.457 151 T N 2.617 117.109 114.554 -0.103 0.000 2.720 151 T HA -0.101 4.265 4.350 0.027 0.000 0.268 151 T C 1.945 176.605 174.700 -0.067 0.000 1.037 151 T CA 0.849 62.908 62.100 -0.068 0.000 1.144 151 T CB -0.346 68.510 68.868 -0.020 0.000 0.864 151 T HN 0.359 nan 8.240 nan 0.000 0.444 152 N N 0.284 118.961 118.700 -0.037 0.000 2.364 152 N HA -0.082 4.674 4.740 0.027 0.000 0.183 152 N C 2.028 177.485 175.510 -0.088 0.000 1.022 152 N CA 0.751 53.797 53.050 -0.006 0.000 0.883 152 N CB -0.214 38.339 38.487 0.109 0.000 0.965 152 N HN 0.419 nan 8.380 nan 0.000 0.438 153 C N 0.045 119.194 119.300 -0.252 0.000 2.519 153 C HA 0.214 4.690 4.460 0.027 0.000 0.281 153 C C 2.578 177.459 174.990 -0.180 0.000 1.331 153 C CA -0.275 58.555 59.018 -0.314 0.000 1.725 153 C CB -1.066 26.164 27.740 -0.849 0.000 2.079 153 C HN 0.347 nan 8.230 nan 0.000 0.496 154 L N 1.256 122.375 121.223 -0.173 0.000 2.023 154 L HA 0.045 4.401 4.340 0.027 0.000 0.205 154 L C 2.930 179.772 176.870 -0.047 0.000 1.073 154 L CA 1.830 56.615 54.840 -0.092 0.000 0.745 154 L CB -0.864 41.143 42.059 -0.086 0.000 0.900 154 L HN 0.437 nan 8.230 nan 0.000 0.435 155 A N 0.733 123.526 122.820 -0.045 0.000 1.884 155 A HA -0.212 4.124 4.320 0.027 0.000 0.219 155 A C -0.155 177.424 177.584 -0.008 0.000 1.197 155 A CA 2.212 54.234 52.037 -0.024 0.000 0.637 155 A CB -2.026 16.963 19.000 -0.019 0.000 0.827 155 A HN 0.362 nan 8.150 nan 0.000 0.450 156 P HA -0.131 nan 4.420 nan 0.000 0.214 156 P C 1.686 178.996 177.300 0.016 0.000 1.163 156 P CA 1.595 64.700 63.100 0.008 0.000 0.889 156 P CB -0.156 31.552 31.700 0.013 0.000 0.790 157 V N -0.069 119.862 119.914 0.028 0.000 2.343 157 V HA -0.273 3.863 4.120 0.027 0.000 0.247 157 V C 2.436 178.559 176.094 0.049 0.000 1.051 157 V CA 2.296 64.628 62.300 0.053 0.000 1.036 157 V CB -1.728 30.148 31.823 0.088 0.000 0.654 157 V HN 0.105 nan 8.190 nan 0.000 0.451 158 A N -0.205 122.635 122.820 0.034 0.000 1.877 158 A HA -0.270 4.066 4.320 0.027 0.000 0.216 158 A C 2.343 179.963 177.584 0.061 0.000 1.186 158 A CA 2.193 54.253 52.037 0.038 0.000 0.620 158 A CB -0.528 18.472 19.000 -0.000 0.000 0.822 158 A HN 0.532 nan 8.150 nan 0.000 0.443 159 K N -0.154 120.271 120.400 0.041 0.000 2.020 159 K HA -0.153 4.183 4.320 0.027 0.000 0.212 159 K C 1.857 178.480 176.600 0.038 0.000 1.050 159 K CA 2.026 58.344 56.287 0.051 0.000 0.929 159 K CB -0.407 32.106 32.500 0.022 0.000 0.714 159 K HN 0.222 nan 8.250 nan 0.000 0.443 160 V N 1.907 121.827 119.914 0.009 0.000 2.287 160 V HA -0.275 3.861 4.120 0.027 0.000 0.248 160 V C 2.468 178.551 176.094 -0.019 0.000 1.053 160 V CA 1.781 64.061 62.300 -0.032 0.000 1.027 160 V CB -0.407 31.385 31.823 -0.052 0.000 0.646 160 V HN 0.345 nan 8.190 nan 0.000 0.447 161 L N -0.757 120.511 121.223 0.075 0.000 2.012 161 L HA -0.237 4.119 4.340 0.027 0.000 0.210 161 L C 2.643 179.616 176.870 0.172 0.000 1.073 161 L CA 2.127 57.086 54.840 0.198 0.000 0.748 161 L CB -0.750 41.434 42.059 0.207 0.000 0.891 161 L HN 0.445 nan 8.230 nan 0.000 0.431 162 H N 0.322 119.407 119.070 0.026 0.000 2.321 162 H HA -0.169 4.403 4.556 0.027 0.000 0.300 162 H C 2.140 177.434 175.328 -0.057 0.000 1.087 162 H CA 1.903 57.955 56.048 0.005 0.000 1.319 162 H CB 0.084 29.847 29.762 0.001 0.000 1.379 162 H HN 0.283 nan 8.280 nan 0.000 0.501 163 E N -0.530 119.580 120.200 -0.149 0.000 2.153 163 E HA -0.148 4.218 4.350 0.027 0.000 0.194 163 E C 1.842 178.242 176.600 -0.334 0.000 0.988 163 E CA 0.934 57.185 56.400 -0.247 0.000 0.811 163 E CB 0.091 29.701 29.700 -0.151 0.000 0.746 163 E HN 0.547 nan 8.360 nan 0.000 0.466 164 N N -0.704 117.718 118.700 -0.462 0.000 2.305 164 N HA 0.003 4.759 4.740 0.027 0.000 0.179 164 N C 0.957 175.874 175.510 -0.990 0.000 1.019 164 N CA 0.900 53.430 53.050 -0.866 0.000 0.869 164 N CB 0.309 37.973 38.487 -1.372 0.000 1.000 164 N HN 0.139 nan 8.380 nan 0.000 0.431 165 F N 0.175 120.097 119.950 -0.046 0.000 2.817 165 F HA 0.306 4.848 4.527 0.026 0.000 0.333 165 F C -0.192 175.603 175.800 -0.007 0.000 1.085 165 F CA -0.430 57.558 58.000 -0.020 0.000 1.170 165 F CB 0.481 39.485 39.000 0.008 0.000 1.066 165 F HN -0.174 nan 8.300 nan 0.000 0.564 166 E N 2.135 122.375 120.200 0.068 0.000 7.439 166 E HA -0.188 4.178 4.350 0.027 0.000 0.300 166 E C -0.957 175.824 176.600 0.302 0.000 0.813 166 E CA -0.096 56.368 56.400 0.108 0.000 1.419 166 E CB -0.369 29.347 29.700 0.028 0.000 0.921 166 E HN 0.371 nan 8.360 nan 0.000 0.266 167 I N 6.288 127.150 120.570 0.486 0.000 2.337 167 I HA 0.032 4.218 4.170 0.027 0.000 0.291 167 I C 1.599 177.806 176.117 0.150 0.000 1.046 167 I CA -0.509 60.927 61.300 0.227 0.000 1.324 167 I CB 1.065 39.130 38.000 0.108 0.000 1.409 167 I HN 0.444 nan 8.210 nan 0.000 0.494 168 V N 6.047 126.037 119.914 0.127 0.000 2.302 168 V HA -0.080 4.056 4.120 0.027 0.000 0.243 168 V C 0.605 176.737 176.094 0.064 0.000 1.036 168 V CA 1.405 63.762 62.300 0.095 0.000 1.020 168 V CB -0.491 31.390 31.823 0.096 0.000 0.657 168 V HN 0.893 nan 8.190 nan 0.000 0.453 169 E N -1.410 118.833 120.200 0.071 0.000 2.388 169 E HA 0.617 4.983 4.350 0.027 0.000 0.280 169 E C -0.627 176.009 176.600 0.059 0.000 1.019 169 E CA -0.574 55.859 56.400 0.054 0.000 0.806 169 E CB 1.973 31.709 29.700 0.060 0.000 1.246 169 E HN 0.183 nan 8.360 nan 0.000 0.443 170 G N 1.241 110.061 108.800 0.033 0.000 2.742 170 G HA2 0.559 4.535 3.960 0.027 0.000 0.296 170 G HA3 0.559 4.535 3.960 0.027 0.000 0.296 170 G C -1.571 173.334 174.900 0.007 0.000 1.436 170 G CA -0.817 44.295 45.100 0.020 0.000 0.928 170 G HN 0.341 nan 8.290 nan 0.000 0.520 171 L N 2.117 123.341 121.223 0.002 0.000 2.341 171 L HA 0.662 5.018 4.340 0.027 0.000 0.278 171 L C 0.072 176.931 176.870 -0.019 0.000 1.005 171 L CA -0.752 54.085 54.840 -0.004 0.000 0.818 171 L CB 2.207 44.274 42.059 0.012 0.000 1.259 171 L HN 0.483 nan 8.230 nan 0.000 0.418 172 M N 2.607 122.192 119.600 -0.024 0.000 2.456 172 M HA 0.532 5.028 4.480 0.027 0.000 0.324 172 M C -1.349 174.934 176.300 -0.027 0.000 1.124 172 M CA -0.068 55.215 55.300 -0.027 0.000 0.959 172 M CB 2.036 34.619 32.600 -0.029 0.000 1.692 172 M HN 0.501 nan 8.290 nan 0.000 0.444 173 T N 2.360 116.906 114.554 -0.013 0.000 2.848 173 T HA 0.410 4.776 4.350 0.027 0.000 0.285 173 T C -0.908 173.811 174.700 0.032 0.000 0.995 173 T CA -0.392 61.709 62.100 0.000 0.000 0.970 173 T CB 1.631 70.532 68.868 0.056 0.000 0.976 173 T HN 0.712 nan 8.240 nan 0.000 0.441 174 T N 2.554 117.139 114.554 0.052 0.000 2.791 174 T HA 0.489 4.855 4.350 0.027 0.000 0.288 174 T C -0.525 174.276 174.700 0.168 0.000 0.999 174 T CA -0.522 61.647 62.100 0.115 0.000 0.952 174 T CB 0.362 69.334 68.868 0.173 0.000 0.938 174 T HN 0.320 nan 8.240 nan 0.000 0.444 175 V N 7.633 127.633 119.914 0.144 0.000 2.356 175 V HA 0.292 4.428 4.120 0.027 0.000 0.258 175 V C 0.525 176.699 176.094 0.133 0.000 1.065 175 V CA -0.691 61.708 62.300 0.166 0.000 0.935 175 V CB -0.171 31.700 31.823 0.080 0.000 1.061 175 V HN 0.809 nan 8.190 nan 0.000 0.484 176 H N 3.504 122.619 119.070 0.075 0.000 2.463 176 H HA 0.672 5.244 4.556 0.028 0.000 0.332 176 H C 0.195 175.538 175.328 0.025 0.000 1.127 176 H CA -0.077 55.991 56.048 0.034 0.000 1.238 176 H CB 2.074 31.867 29.762 0.053 0.000 1.478 176 H HN 0.678 nan 8.280 nan 0.000 0.499 177 A N 3.369 126.149 122.820 -0.067 0.000 2.327 177 A HA 0.299 4.635 4.320 0.027 0.000 0.255 177 A C 0.445 178.157 177.584 0.213 0.000 1.099 177 A CA -0.092 51.966 52.037 0.036 0.000 0.801 177 A CB -0.148 18.806 19.000 -0.077 0.000 1.062 177 A HN 0.596 nan 8.150 nan 0.000 0.496 178 V N -0.536 119.450 119.914 0.121 0.000 2.999 178 V HA 0.514 4.650 4.120 0.027 0.000 0.307 178 V C 0.512 176.681 176.094 0.126 0.000 1.084 178 V CA 0.264 62.632 62.300 0.113 0.000 1.155 178 V CB 0.189 32.050 31.823 0.064 0.000 0.975 178 V HN 1.280 nan 8.190 nan 0.000 0.490 179 T N 0.302 114.911 114.554 0.092 0.000 2.949 179 T HA 0.745 5.111 4.350 0.027 0.000 0.287 179 T C 0.947 175.675 174.700 0.047 0.000 1.034 179 T CA -0.308 61.837 62.100 0.075 0.000 1.018 179 T CB 1.729 70.615 68.868 0.029 0.000 1.135 179 T HN 1.380 nan 8.240 nan 0.000 0.532 180 A N 0.663 123.509 122.820 0.043 0.000 2.121 180 A HA 0.081 4.417 4.320 0.027 0.000 0.218 180 A C 2.147 179.745 177.584 0.022 0.000 1.154 180 A CA 1.500 53.557 52.037 0.034 0.000 0.679 180 A CB -1.341 17.680 19.000 0.034 0.000 0.795 180 A HN 1.079 nan 8.150 nan 0.000 0.458 181 T N -2.348 112.215 114.554 0.015 0.000 3.169 181 T HA 0.203 4.569 4.350 0.027 0.000 0.250 181 T C 0.654 175.361 174.700 0.011 0.000 1.111 181 T CA -0.107 61.998 62.100 0.007 0.000 1.010 181 T CB -0.129 68.737 68.868 -0.003 0.000 0.984 181 T HN 0.562 nan 8.240 nan 0.000 0.537 182 Q N 0.769 120.580 119.800 0.018 0.000 2.169 182 Q HA 0.501 4.857 4.340 0.027 0.000 0.234 182 Q C -0.476 175.536 176.000 0.020 0.000 0.980 182 Q CA -1.049 54.767 55.803 0.021 0.000 0.941 182 Q CB 0.898 29.653 28.738 0.028 0.000 1.199 182 Q HN 0.081 nan 8.270 nan 0.000 0.496 183 K N 0.954 121.365 120.400 0.019 0.000 2.207 183 K HA 0.196 4.532 4.320 0.027 0.000 0.255 183 K C 0.784 177.393 176.600 0.015 0.000 0.941 183 K CA -0.251 56.045 56.287 0.014 0.000 0.825 183 K CB 1.556 34.061 32.500 0.008 0.000 1.119 183 K HN 0.802 nan 8.250 nan 0.000 0.430 184 T N -2.182 112.380 114.554 0.013 0.000 2.867 184 T HA -0.037 4.329 4.350 0.027 0.000 0.268 184 T C 1.122 175.827 174.700 0.008 0.000 1.057 184 T CA 0.835 62.943 62.100 0.012 0.000 1.136 184 T CB -0.350 68.526 68.868 0.012 0.000 0.874 184 T HN 0.434 nan 8.240 nan 0.000 0.466 185 V N -2.489 117.427 119.914 0.005 0.000 3.147 185 V HA 0.531 4.667 4.120 0.027 0.000 0.306 185 V C -1.627 174.464 176.094 -0.005 0.000 1.209 185 V CA -1.697 60.603 62.300 0.000 0.000 1.023 185 V CB 1.647 33.468 31.823 -0.003 0.000 1.059 185 V HN -0.062 nan 8.190 nan 0.000 0.435 186 D N 2.150 122.545 120.400 -0.009 0.000 2.661 186 D HA 0.437 5.093 4.640 0.027 0.000 0.244 186 D C 0.449 176.732 176.300 -0.028 0.000 1.196 186 D CA 2.079 56.067 54.000 -0.019 0.000 0.881 186 D CB 0.519 41.303 40.800 -0.026 0.000 1.141 186 D HN 1.204 nan 8.370 nan 0.000 0.530 187 G N 1.935 110.717 108.800 -0.031 0.000 2.727 187 G HA2 0.572 4.548 3.960 0.027 0.000 0.289 187 G HA3 0.572 4.548 3.960 0.027 0.000 0.289 187 G C -2.902 171.968 174.900 -0.049 0.000 1.418 187 G CA -1.129 43.950 45.100 -0.036 0.000 0.818 187 G HN 0.185 nan 8.290 nan 0.000 0.486 188 P HA 0.275 nan 4.420 nan 0.000 0.269 188 P C -0.424 176.867 177.300 -0.016 0.000 1.263 188 P CA 0.176 63.244 63.100 -0.053 0.000 0.813 188 P CB 1.336 33.011 31.700 -0.042 0.000 0.868 189 S N 2.417 118.117 115.700 0.001 0.000 2.128 189 S HA 0.435 4.921 4.470 0.027 0.000 0.157 189 S C 1.414 176.118 174.600 0.172 0.000 1.650 189 S CA -0.073 58.168 58.200 0.067 0.000 1.269 189 S CB -0.339 62.904 63.200 0.072 0.000 1.227 189 S HN 0.379 nan 8.310 nan 0.000 0.405 190 A N 2.763 125.679 122.820 0.160 0.000 2.042 190 A HA -0.188 4.148 4.320 0.027 0.000 0.222 190 A C 1.914 179.682 177.584 0.307 0.000 1.167 190 A CA 1.960 54.177 52.037 0.300 0.000 0.649 190 A CB -0.326 18.780 19.000 0.178 0.000 0.809 190 A HN 0.743 nan 8.150 nan 0.000 0.457 191 K N -1.004 119.498 120.400 0.169 0.000 2.076 191 K HA 0.023 4.359 4.320 0.027 0.000 0.204 191 K C 0.197 176.838 176.600 0.068 0.000 1.051 191 K CA 1.090 57.427 56.287 0.082 0.000 0.949 191 K CB 0.120 32.648 32.500 0.046 0.000 0.726 191 K HN 0.334 nan 8.250 nan 0.000 0.443 192 D N -0.756 119.721 120.400 0.128 0.000 2.375 192 D HA 0.070 4.726 4.640 0.027 0.000 0.259 192 D C -0.150 176.297 176.300 0.245 0.000 1.235 192 D CA -0.654 53.414 54.000 0.112 0.000 0.924 192 D CB 0.164 40.997 40.800 0.054 0.000 1.143 192 D HN -0.029 nan 8.370 nan 0.000 0.529 193 W N 2.714 124.010 121.300 -0.008 0.000 2.318 193 W HA -0.129 4.546 4.660 0.025 0.000 0.313 193 W C 1.987 178.506 176.519 -0.000 0.000 1.221 193 W CA 0.799 58.142 57.345 -0.003 0.000 1.266 193 W CB -0.460 28.999 29.460 -0.002 0.000 1.150 193 W HN 0.443 nan 8.180 nan 0.000 0.496 194 R N -0.931 119.713 120.500 0.239 0.000 2.115 194 R HA -0.033 4.323 4.340 0.027 0.000 0.230 194 R C 2.369 178.726 176.300 0.096 0.000 1.111 194 R CA 1.296 57.480 56.100 0.140 0.000 0.976 194 R CB -1.212 29.151 30.300 0.105 0.000 0.870 194 R HN 0.236 nan 8.270 nan 0.000 0.445 195 G N 0.337 109.191 108.800 0.090 0.000 2.559 195 G HA2 -0.144 3.832 3.960 0.027 0.000 0.216 195 G HA3 -0.144 3.832 3.960 0.027 0.000 0.216 195 G C 1.172 176.102 174.900 0.050 0.000 1.126 195 G CA 0.651 45.786 45.100 0.059 0.000 0.778 195 G HN 0.444 nan 8.290 nan 0.000 0.543 196 G N -0.272 108.561 108.800 0.054 0.000 3.088 196 G HA2 0.150 4.126 3.960 0.027 0.000 0.217 196 G HA3 0.150 4.126 3.960 0.027 0.000 0.217 196 G C 0.739 175.646 174.900 0.012 0.000 1.159 196 G CA -0.540 44.575 45.100 0.024 0.000 0.760 196 G HN 0.116 nan 8.290 nan 0.000 0.550 197 R N 0.879 121.394 120.500 0.025 0.000 2.441 197 R HA 0.293 4.649 4.340 0.027 0.000 0.284 197 R C 0.811 177.123 176.300 0.019 0.000 1.070 197 R CA -0.718 55.393 56.100 0.018 0.000 1.047 197 R CB 0.348 30.667 30.300 0.031 0.000 1.016 197 R HN 0.077 nan 8.270 nan 0.000 0.477 198 G N 1.221 110.028 108.800 0.012 0.000 2.113 198 G HA2 0.020 3.996 3.960 0.027 0.000 0.263 198 G HA3 0.020 3.996 3.960 0.027 0.000 0.263 198 G C 1.020 175.931 174.900 0.020 0.000 0.954 198 G CA 0.464 45.571 45.100 0.012 0.000 0.996 198 G HN 0.715 nan 8.290 nan 0.000 0.381 199 A N 3.071 125.904 122.820 0.022 0.000 2.014 199 A HA 0.278 4.614 4.320 0.027 0.000 0.218 199 A C 2.572 180.171 177.584 0.026 0.000 1.163 199 A CA 1.879 53.934 52.037 0.029 0.000 0.652 199 A CB -0.056 18.963 19.000 0.031 0.000 0.808 199 A HN 1.356 nan 8.150 nan 0.000 0.449 200 A N -0.402 122.429 122.820 0.018 0.000 2.208 200 A HA 0.076 4.412 4.320 0.027 0.000 0.209 200 A C 1.727 179.317 177.584 0.010 0.000 1.161 200 A CA 1.027 53.072 52.037 0.013 0.000 0.782 200 A CB -0.256 18.749 19.000 0.009 0.000 0.816 200 A HN 0.727 nan 8.150 nan 0.000 0.477 201 Q N -1.413 118.394 119.800 0.012 0.000 2.140 201 Q HA 0.289 4.644 4.340 0.027 0.000 0.227 201 Q C -0.480 175.526 176.000 0.011 0.000 0.798 201 Q CA -0.399 55.409 55.803 0.008 0.000 0.987 201 Q CB 0.344 29.085 28.738 0.006 0.000 1.161 201 Q HN 0.369 nan 8.270 nan 0.000 0.480 202 N N 1.049 119.760 118.700 0.019 0.000 2.328 202 N HA 0.500 5.256 4.740 0.027 0.000 0.299 202 N C -1.191 174.339 175.510 0.033 0.000 1.179 202 N CA -0.584 52.481 53.050 0.025 0.000 0.793 202 N CB 2.196 40.703 38.487 0.035 0.000 1.366 202 N HN 0.038 nan 8.380 nan 0.000 0.493 203 I N 2.179 122.768 120.570 0.033 0.000 2.328 203 I HA 0.359 4.545 4.170 0.027 0.000 0.287 203 I C -0.228 175.956 176.117 0.113 0.000 1.012 203 I CA -0.385 60.941 61.300 0.044 0.000 1.195 203 I CB 0.757 38.733 38.000 -0.040 0.000 1.350 203 I HN 0.237 nan 8.210 nan 0.000 0.464 204 I N 8.735 129.397 120.570 0.154 0.000 2.330 204 I HA 0.323 4.509 4.170 0.027 0.000 0.289 204 I C -2.374 173.866 176.117 0.205 0.000 1.001 204 I CA -2.045 59.349 61.300 0.156 0.000 1.193 204 I CB 1.398 39.457 38.000 0.098 0.000 1.345 204 I HN 0.199 nan 8.210 nan 0.000 0.461 205 P HA 0.193 nan 4.420 nan 0.000 0.276 205 P C -0.749 176.524 177.300 -0.045 0.000 1.243 205 P CA 0.155 63.277 63.100 0.036 0.000 0.768 205 P CB 0.947 32.675 31.700 0.047 0.000 0.856 206 S N 0.880 116.506 115.700 -0.124 0.000 2.709 206 S HA 0.681 5.167 4.470 0.027 0.000 0.302 206 S C -0.322 174.194 174.600 -0.139 0.000 1.127 206 S CA -0.586 57.555 58.200 -0.099 0.000 0.905 206 S CB 1.345 64.497 63.200 -0.079 0.000 1.151 206 S HN 0.498 nan 8.310 nan 0.000 0.510 207 S N -0.016 115.620 115.700 -0.107 0.000 2.718 207 S HA 0.857 5.343 4.470 0.027 0.000 0.300 207 S C -0.485 174.057 174.600 -0.096 0.000 1.117 207 S CA -0.573 57.564 58.200 -0.104 0.000 1.002 207 S CB 1.636 64.787 63.200 -0.083 0.000 1.092 207 S HN 0.725 nan 8.310 nan 0.000 0.542 208 T N -0.917 113.587 114.554 -0.083 0.000 3.012 208 T HA 0.568 4.934 4.350 0.027 0.000 0.330 208 T C 0.610 175.277 174.700 -0.056 0.000 1.321 208 T CA -0.075 61.983 62.100 -0.070 0.000 1.067 208 T CB 1.009 69.841 68.868 -0.061 0.000 1.235 208 T HN 0.961 nan 8.240 nan 0.000 0.479 209 G N 1.463 110.234 108.800 -0.049 0.000 2.986 209 G HA2 0.388 4.364 3.960 0.027 0.000 0.213 209 G HA3 0.388 4.364 3.960 0.027 0.000 0.213 209 G C 1.633 176.510 174.900 -0.038 0.000 1.156 209 G CA 0.813 45.888 45.100 -0.041 0.000 0.763 209 G HN 1.056 nan 8.290 nan 0.000 0.547 210 A N 1.821 124.617 122.820 -0.039 0.000 1.882 210 A HA -0.085 4.251 4.320 0.027 0.000 0.220 210 A C 2.820 180.379 177.584 -0.041 0.000 1.253 210 A CA 2.986 54.999 52.037 -0.040 0.000 0.664 210 A CB -1.159 17.817 19.000 -0.040 0.000 0.838 210 A HN 0.954 nan 8.150 nan 0.000 0.460 211 A N -0.734 122.061 122.820 -0.041 0.000 1.865 211 A HA -0.239 4.097 4.320 0.027 0.000 0.217 211 A C 2.167 179.726 177.584 -0.040 0.000 1.191 211 A CA 2.461 54.473 52.037 -0.041 0.000 0.623 211 A CB -0.587 18.390 19.000 -0.039 0.000 0.826 211 A HN 0.631 nan 8.150 nan 0.000 0.444 212 K N -0.425 119.953 120.400 -0.038 0.000 2.103 212 K HA -0.105 4.231 4.320 0.027 0.000 0.207 212 K C 2.052 178.630 176.600 -0.037 0.000 1.048 212 K CA 1.302 57.568 56.287 -0.036 0.000 0.930 212 K CB -0.329 32.151 32.500 -0.033 0.000 0.716 212 K HN 0.393 nan 8.250 nan 0.000 0.444 213 A N 0.398 123.197 122.820 -0.035 0.000 1.969 213 A HA -0.083 4.253 4.320 0.027 0.000 0.218 213 A C 2.126 179.686 177.584 -0.040 0.000 1.169 213 A CA 1.382 53.399 52.037 -0.034 0.000 0.635 213 A CB -0.464 18.520 19.000 -0.027 0.000 0.810 213 A HN 0.172 nan 8.150 nan 0.000 0.445 214 V N -0.014 119.875 119.914 -0.043 0.000 2.720 214 V HA -0.179 3.957 4.120 0.027 0.000 0.256 214 V C 2.580 178.641 176.094 -0.055 0.000 1.082 214 V CA 1.665 63.937 62.300 -0.047 0.000 1.101 214 V CB -1.088 30.705 31.823 -0.049 0.000 0.693 214 V HN 0.636 nan 8.190 nan 0.000 0.479 215 G N -0.659 108.110 108.800 -0.053 0.000 2.484 215 G HA2 -0.179 3.797 3.960 0.027 0.000 0.218 215 G HA3 -0.179 3.797 3.960 0.027 0.000 0.218 215 G C 1.645 176.514 174.900 -0.052 0.000 1.130 215 G CA 0.453 45.520 45.100 -0.055 0.000 0.784 215 G HN 0.431 nan 8.290 nan 0.000 0.543 216 K N -0.031 120.336 120.400 -0.054 0.000 2.166 216 K HA 0.093 4.429 4.320 0.027 0.000 0.201 216 K C 2.587 179.138 176.600 -0.081 0.000 1.052 216 K CA 0.902 57.151 56.287 -0.063 0.000 0.969 216 K CB -0.017 32.445 32.500 -0.063 0.000 0.761 216 K HN 0.251 nan 8.250 nan 0.000 0.459 217 V N -1.360 118.507 119.914 -0.077 0.000 2.871 217 V HA 0.202 4.338 4.120 0.027 0.000 0.256 217 V C 0.781 176.842 176.094 -0.055 0.000 1.082 217 V CA 0.834 63.085 62.300 -0.083 0.000 1.105 217 V CB -0.313 31.473 31.823 -0.063 0.000 0.713 217 V HN 0.055 nan 8.190 nan 0.000 0.473 218 I N 0.822 121.362 120.570 -0.050 0.000 2.698 218 I HA 0.328 4.514 4.170 0.027 0.000 0.276 218 I C -1.909 174.177 176.117 -0.052 0.000 1.166 218 I CA -1.710 59.566 61.300 -0.040 0.000 1.101 218 I CB 1.743 39.716 38.000 -0.046 0.000 1.305 218 I HN 0.023 nan 8.210 nan 0.000 0.526 219 P HA -0.244 nan 4.420 nan 0.000 0.219 219 P C 1.093 178.371 177.300 -0.037 0.000 1.158 219 P CA 1.670 64.750 63.100 -0.033 0.000 0.895 219 P CB 0.286 31.975 31.700 -0.018 0.000 0.792 220 E N -0.939 119.246 120.200 -0.026 0.000 2.219 220 E HA -0.147 4.219 4.350 0.027 0.000 0.198 220 E C 1.681 178.211 176.600 -0.115 0.000 0.998 220 E CA 0.892 57.278 56.400 -0.023 0.000 0.818 220 E CB -0.803 28.950 29.700 0.088 0.000 0.741 220 E HN 0.302 nan 8.360 nan 0.000 0.477 221 L N 0.673 121.790 121.223 -0.177 0.000 2.592 221 L HA 0.084 4.440 4.340 0.027 0.000 0.227 221 L C 0.438 177.247 176.870 -0.102 0.000 1.127 221 L CA -0.296 54.429 54.840 -0.193 0.000 0.884 221 L CB -0.215 41.708 42.059 -0.228 0.000 1.065 221 L HN 0.058 nan 8.230 nan 0.000 0.457 222 D N 0.907 121.264 120.400 -0.072 0.000 2.520 222 D HA 0.182 4.838 4.640 0.027 0.000 0.243 222 D C 1.305 177.581 176.300 -0.039 0.000 1.160 222 D CA 1.355 55.325 54.000 -0.050 0.000 0.877 222 D CB 0.520 41.297 40.800 -0.038 0.000 1.150 222 D HN 0.305 nan 8.370 nan 0.000 0.494 223 G N 3.779 112.558 108.800 -0.035 0.000 2.159 223 G HA2 -0.327 3.649 3.960 0.027 0.000 0.256 223 G HA3 -0.327 3.649 3.960 0.027 0.000 0.256 223 G C 0.959 175.845 174.900 -0.023 0.000 0.977 223 G CA 0.511 45.596 45.100 -0.026 0.000 0.652 223 G HN 0.589 nan 8.290 nan 0.000 0.531 224 K N -0.830 119.550 120.400 -0.033 0.000 2.355 224 K HA 0.478 4.814 4.320 0.027 0.000 0.198 224 K C 0.667 177.253 176.600 -0.022 0.000 1.039 224 K CA 0.144 56.416 56.287 -0.025 0.000 1.075 224 K CB 0.660 33.136 32.500 -0.039 0.000 0.870 224 K HN 0.380 nan 8.250 nan 0.000 0.540 225 L N -0.280 120.925 121.223 -0.030 0.000 2.371 225 L HA 0.511 4.867 4.340 0.027 0.000 0.262 225 L C -0.348 176.505 176.870 -0.027 0.000 1.006 225 L CA -0.750 54.074 54.840 -0.027 0.000 0.818 225 L CB 2.384 44.421 42.059 -0.037 0.000 1.354 225 L HN -0.184 nan 8.230 nan 0.000 0.415 226 T N -0.013 114.526 114.554 -0.025 0.000 2.775 226 T HA 0.741 5.107 4.350 0.027 0.000 0.320 226 T C -1.193 173.487 174.700 -0.033 0.000 1.597 226 T CA 0.156 62.239 62.100 -0.030 0.000 1.022 226 T CB 1.911 70.764 68.868 -0.026 0.000 1.485 226 T HN 1.039 nan 8.240 nan 0.000 0.494 227 G N 1.096 109.870 108.800 -0.043 0.000 2.430 227 G HA2 0.608 4.584 3.960 0.027 0.000 0.300 227 G HA3 0.608 4.584 3.960 0.027 0.000 0.300 227 G C -1.605 173.248 174.900 -0.079 0.000 1.330 227 G CA -0.204 44.864 45.100 -0.054 0.000 0.813 227 G HN 1.039 nan 8.290 nan 0.000 0.487 228 M N -1.156 118.378 119.600 -0.110 0.000 2.948 228 M HA 0.970 5.466 4.480 0.027 0.000 0.278 228 M C -0.271 175.912 176.300 -0.196 0.000 1.293 228 M CA -0.912 54.288 55.300 -0.167 0.000 0.777 228 M CB 1.345 33.808 32.600 -0.228 0.000 1.713 228 M HN 1.689 nan 8.290 nan 0.000 0.444 229 A N -0.070 122.596 122.820 -0.257 0.000 2.435 229 A HA 0.951 5.287 4.320 0.027 0.000 0.296 229 A C -1.892 175.477 177.584 -0.358 0.000 1.147 229 A CA -0.556 51.361 52.037 -0.200 0.000 0.775 229 A CB 1.301 20.251 19.000 -0.083 0.000 1.340 229 A HN 0.666 nan 8.150 nan 0.000 0.427 230 F N 0.755 120.727 119.950 0.036 0.000 2.562 230 F HA 0.467 5.011 4.527 0.028 0.000 0.319 230 F C 0.299 176.133 175.800 0.056 0.000 1.154 230 F CA -0.524 57.496 58.000 0.033 0.000 0.931 230 F CB 1.973 40.987 39.000 0.025 0.000 1.198 230 F HN 0.431 nan 8.300 nan 0.000 0.444 231 R N 3.212 123.859 120.500 0.246 0.000 2.221 231 R HA 0.626 4.982 4.340 0.027 0.000 0.327 231 R C -0.685 175.702 176.300 0.146 0.000 1.033 231 R CA -0.464 55.740 56.100 0.173 0.000 0.887 231 R CB 1.477 31.842 30.300 0.108 0.000 1.057 231 R HN 0.508 nan 8.270 nan 0.000 0.455 232 V N 0.425 120.412 119.914 0.122 0.000 2.919 232 V HA 0.555 4.691 4.120 0.027 0.000 0.316 232 V C -2.160 173.969 176.094 0.057 0.000 1.077 232 V CA -2.457 59.887 62.300 0.073 0.000 0.977 232 V CB 2.114 33.970 31.823 0.054 0.000 1.039 232 V HN 0.553 nan 8.190 nan 0.000 0.441 233 P HA 0.141 nan 4.420 nan 0.000 0.232 233 P C 0.049 177.360 177.300 0.018 0.000 1.738 233 P CA 0.411 63.527 63.100 0.026 0.000 0.948 233 P CB -0.978 30.733 31.700 0.017 0.000 1.943 234 T N -2.364 112.202 114.554 0.021 0.000 2.863 234 T HA 0.428 4.794 4.350 0.027 0.000 0.285 234 T C -1.780 172.919 174.700 -0.002 0.000 1.009 234 T CA -2.277 59.826 62.100 0.004 0.000 0.989 234 T CB 2.260 71.132 68.868 0.006 0.000 1.004 234 T HN -0.136 nan 8.240 nan 0.000 0.455 235 P HA 0.023 nan 4.420 nan 0.000 0.221 235 P C 0.115 177.391 177.300 -0.040 0.000 1.150 235 P CA 0.841 63.924 63.100 -0.028 0.000 0.800 235 P CB 0.129 31.799 31.700 -0.050 0.000 0.787 236 N N -2.129 116.536 118.700 -0.058 0.000 2.961 236 N HA 0.349 5.105 4.740 0.027 0.000 0.245 236 N C -1.881 173.584 175.510 -0.075 0.000 1.404 236 N CA -0.450 52.560 53.050 -0.067 0.000 0.880 236 N CB 1.283 39.717 38.487 -0.089 0.000 1.461 236 N HN -0.269 nan 8.380 nan 0.000 0.510 237 V N 0.161 120.010 119.914 -0.108 0.000 3.401 237 V HA -0.113 4.023 4.120 0.027 0.000 0.488 237 V C -0.795 175.169 176.094 -0.216 0.000 0.682 237 V CA 0.416 62.644 62.300 -0.120 0.000 2.033 237 V CB -1.505 30.334 31.823 0.027 0.000 2.477 237 V HN 0.767 nan 8.190 nan 0.000 0.503 238 S N 2.769 118.164 115.700 -0.508 0.000 2.677 238 S HA 0.909 5.395 4.470 0.027 0.000 0.304 238 S C -0.426 173.962 174.600 -0.353 0.000 1.108 238 S CA -0.317 57.546 58.200 -0.561 0.000 0.944 238 S CB 2.567 65.157 63.200 -1.016 0.000 1.127 238 S HN 1.558 nan 8.310 nan 0.000 0.511 239 V N 1.390 121.195 119.914 -0.182 0.000 2.789 239 V HA 0.702 4.838 4.120 0.027 0.000 0.311 239 V C -1.369 174.683 176.094 -0.070 0.000 1.073 239 V CA -0.519 61.613 62.300 -0.279 0.000 0.921 239 V CB 1.937 33.274 31.823 -0.811 0.000 1.009 239 V HN 0.677 nan 8.190 nan 0.000 0.426 240 V N 5.124 125.001 119.914 -0.062 0.000 2.398 240 V HA 0.468 4.604 4.120 0.027 0.000 0.286 240 V C -0.608 175.417 176.094 -0.116 0.000 1.026 240 V CA -0.393 61.890 62.300 -0.027 0.000 0.868 240 V CB 1.725 33.537 31.823 -0.018 0.000 0.982 240 V HN 0.953 nan 8.190 nan 0.000 0.443 241 D N 4.946 125.300 120.400 -0.077 0.000 2.454 241 D HA 0.316 4.972 4.640 0.027 0.000 0.225 241 D C -0.915 175.351 176.300 -0.057 0.000 1.081 241 D CA -0.355 53.593 54.000 -0.086 0.000 0.864 241 D CB 1.404 42.167 40.800 -0.062 0.000 1.040 241 D HN 0.320 nan 8.370 nan 0.000 0.517 242 L N 3.809 124.997 121.223 -0.058 0.000 2.280 242 L HA 0.482 4.838 4.340 0.027 0.000 0.287 242 L C -0.615 176.213 176.870 -0.070 0.000 1.023 242 L CA -0.150 54.664 54.840 -0.044 0.000 0.819 242 L CB 1.535 43.585 42.059 -0.015 0.000 1.212 242 L HN 0.198 nan 8.230 nan 0.000 0.420 243 T N 4.738 119.235 114.554 -0.096 0.000 2.749 243 T HA 0.621 4.987 4.350 0.027 0.000 0.287 243 T C -0.772 173.826 174.700 -0.171 0.000 0.970 243 T CA -0.295 61.688 62.100 -0.194 0.000 0.980 243 T CB 1.352 70.099 68.868 -0.201 0.000 0.924 243 T HN 0.450 nan 8.240 nan 0.000 0.456 244 V N 3.510 123.296 119.914 -0.214 0.000 3.007 244 V HA 0.669 4.805 4.120 0.027 0.000 0.311 244 V C -1.097 174.978 176.094 -0.033 0.000 1.120 244 V CA -1.264 60.989 62.300 -0.078 0.000 0.980 244 V CB 2.379 34.200 31.823 -0.004 0.000 1.033 244 V HN 0.830 nan 8.190 nan 0.000 0.429 245 R N 5.027 125.602 120.500 0.125 0.000 2.246 245 R HA 0.634 4.990 4.340 0.027 0.000 0.332 245 R C -1.198 175.197 176.300 0.159 0.000 0.974 245 R CA -0.528 55.715 56.100 0.238 0.000 0.837 245 R CB 0.882 31.355 30.300 0.289 0.000 1.145 245 R HN 0.747 nan 8.270 nan 0.000 0.467 246 L N 2.892 124.203 121.223 0.146 0.000 2.421 246 L HA 0.376 4.732 4.340 0.027 0.000 0.263 246 L C 1.599 178.550 176.870 0.135 0.000 1.122 246 L CA -0.378 54.550 54.840 0.146 0.000 0.804 246 L CB 1.346 43.480 42.059 0.125 0.000 1.150 246 L HN 0.875 nan 8.230 nan 0.000 0.457 247 G N 1.050 109.936 108.800 0.143 0.000 2.453 247 G HA2 0.008 3.984 3.960 0.027 0.000 0.215 247 G HA3 0.008 3.984 3.960 0.027 0.000 0.215 247 G C 0.570 175.532 174.900 0.102 0.000 1.147 247 G CA 0.042 45.208 45.100 0.110 0.000 0.802 247 G HN 0.496 nan 8.290 nan 0.000 0.535 248 K N 1.097 121.580 120.400 0.138 0.000 2.123 248 K HA 0.396 4.732 4.320 0.027 0.000 0.259 248 K C -0.629 176.040 176.600 0.114 0.000 0.960 248 K CA -0.390 55.977 56.287 0.133 0.000 0.872 248 K CB 2.078 34.688 32.500 0.184 0.000 1.079 248 K HN 0.142 nan 8.250 nan 0.000 0.440 249 E N 1.171 121.419 120.200 0.080 0.000 2.366 249 E HA 0.211 4.577 4.350 0.027 0.000 0.266 249 E C -0.335 176.281 176.600 0.027 0.000 1.051 249 E CA -0.388 56.039 56.400 0.044 0.000 0.884 249 E CB 0.678 30.402 29.700 0.040 0.000 1.006 249 E HN 0.667 nan 8.360 nan 0.000 0.417 250 C N -0.155 119.118 119.300 -0.045 0.000 3.292 250 C HA 0.617 5.093 4.460 0.027 0.000 0.338 250 C C -0.302 174.632 174.990 -0.093 0.000 1.323 250 C CA -1.097 57.860 59.018 -0.102 0.000 1.232 250 C CB 0.713 28.233 27.740 -0.366 0.000 1.517 250 C HN 0.771 nan 8.230 nan 0.000 0.470 251 S N -0.058 115.605 115.700 -0.062 0.000 2.651 251 S HA 0.508 4.994 4.470 0.027 0.000 0.291 251 S C 0.263 174.861 174.600 -0.003 0.000 1.141 251 S CA -0.310 57.892 58.200 0.003 0.000 1.027 251 S CB 0.851 64.072 63.200 0.035 0.000 1.043 251 S HN 1.304 nan 8.310 nan 0.000 0.530 252 Y N 1.253 121.531 120.300 -0.036 0.000 2.315 252 Y HA -0.148 4.417 4.550 0.026 0.000 0.288 252 Y C 1.711 177.636 175.900 0.041 0.000 1.154 252 Y CA 1.978 60.075 58.100 -0.004 0.000 1.229 252 Y CB -0.427 38.049 38.460 0.028 0.000 0.980 252 Y HN 0.767 nan 8.280 nan 0.000 0.540 253 D N -0.166 120.252 120.400 0.030 0.000 2.144 253 D HA -0.182 4.474 4.640 0.027 0.000 0.200 253 D C 1.517 177.790 176.300 -0.044 0.000 0.978 253 D CA 1.528 55.529 54.000 0.002 0.000 0.833 253 D CB -0.181 40.653 40.800 0.058 0.000 0.961 253 D HN 0.450 nan 8.370 nan 0.000 0.470 254 D N 0.775 121.156 120.400 -0.033 0.000 2.149 254 D HA -0.110 4.546 4.640 0.027 0.000 0.198 254 D C 2.286 178.626 176.300 0.067 0.000 0.990 254 D CA 0.447 54.469 54.000 0.038 0.000 0.839 254 D CB -0.140 40.700 40.800 0.066 0.000 0.948 254 D HN 0.336 nan 8.370 nan 0.000 0.460 255 I N 0.693 121.177 120.570 -0.144 0.000 2.233 255 I HA -0.221 3.965 4.170 0.027 0.000 0.243 255 I C 2.282 178.270 176.117 -0.215 0.000 1.093 255 I CA 0.943 62.149 61.300 -0.157 0.000 1.380 255 I CB -0.115 37.685 38.000 -0.333 0.000 1.067 255 I HN -0.099 nan 8.210 nan 0.000 0.413 256 K N 1.152 121.402 120.400 -0.251 0.000 2.044 256 K HA -0.196 4.140 4.320 0.027 0.000 0.210 256 K C 2.266 178.808 176.600 -0.096 0.000 1.049 256 K CA 1.731 57.996 56.287 -0.036 0.000 0.927 256 K CB -0.374 32.192 32.500 0.111 0.000 0.713 256 K HN 0.320 nan 8.250 nan 0.000 0.443 257 A N 1.571 124.337 122.820 -0.091 0.000 1.865 257 A HA -0.196 4.140 4.320 0.027 0.000 0.217 257 A C 2.431 179.927 177.584 -0.147 0.000 1.191 257 A CA 2.124 54.092 52.037 -0.116 0.000 0.623 257 A CB -1.066 17.905 19.000 -0.048 0.000 0.826 257 A HN 0.355 nan 8.150 nan 0.000 0.444 258 A N -0.919 121.850 122.820 -0.084 0.000 1.892 258 A HA -0.222 4.114 4.320 0.027 0.000 0.218 258 A C 2.233 179.713 177.584 -0.174 0.000 1.188 258 A CA 2.326 54.303 52.037 -0.101 0.000 0.631 258 A CB -0.551 18.436 19.000 -0.020 0.000 0.822 258 A HN 0.468 nan 8.150 nan 0.000 0.447 259 M N -0.781 118.665 119.600 -0.258 0.000 2.086 259 M HA -0.126 4.370 4.480 0.027 0.000 0.261 259 M C 2.162 178.312 176.300 -0.250 0.000 1.067 259 M CA 2.091 57.207 55.300 -0.306 0.000 1.116 259 M CB -1.170 31.028 32.600 -0.671 0.000 1.348 259 M HN 0.558 nan 8.290 nan 0.000 0.407 260 K N -0.301 119.805 120.400 -0.491 0.000 2.063 260 K HA -0.137 4.199 4.320 0.027 0.000 0.208 260 K C 1.906 178.318 176.600 -0.314 0.000 1.048 260 K CA 1.895 57.762 56.287 -0.700 0.000 0.928 260 K CB 0.004 31.932 32.500 -0.955 0.000 0.713 260 K HN 0.245 nan 8.250 nan 0.000 0.442 261 T N 0.626 115.039 114.554 -0.234 0.000 2.652 261 T HA -0.167 4.199 4.350 0.027 0.000 0.267 261 T C 1.845 176.480 174.700 -0.109 0.000 1.039 261 T CA 1.480 63.493 62.100 -0.145 0.000 1.153 261 T CB -0.406 68.389 68.868 -0.123 0.000 0.863 261 T HN 0.430 nan 8.240 nan 0.000 0.428 262 A N 1.905 124.660 122.820 -0.108 0.000 1.908 262 A HA -0.142 4.194 4.320 0.027 0.000 0.218 262 A C 2.575 180.133 177.584 -0.043 0.000 1.181 262 A CA 2.377 54.370 52.037 -0.073 0.000 0.627 262 A CB -1.004 17.952 19.000 -0.074 0.000 0.818 262 A HN 0.630 nan 8.150 nan 0.000 0.445 263 S N 0.613 116.290 115.700 -0.038 0.000 2.442 263 S HA -0.176 4.310 4.470 0.027 0.000 0.236 263 S C 1.451 176.057 174.600 0.010 0.000 1.007 263 S CA 1.343 59.553 58.200 0.017 0.000 0.965 263 S CB -0.444 62.806 63.200 0.082 0.000 0.773 263 S HN 0.834 nan 8.310 nan 0.000 0.504 264 E N 0.333 120.518 120.200 -0.024 0.000 2.498 264 E HA 0.386 4.752 4.350 0.027 0.000 0.203 264 E C 1.163 177.751 176.600 -0.019 0.000 1.013 264 E CA 0.186 56.577 56.400 -0.016 0.000 0.927 264 E CB 0.206 29.889 29.700 -0.029 0.000 1.012 264 E HN 0.511 nan 8.360 nan 0.000 0.482 265 G N 1.979 110.763 108.800 -0.026 0.000 3.306 265 G HA2 0.198 4.174 3.960 0.027 0.000 0.202 265 G HA3 0.198 4.174 3.960 0.027 0.000 0.202 265 G C -1.440 173.448 174.900 -0.020 0.000 1.673 265 G CA -0.329 44.755 45.100 -0.025 0.000 0.776 265 G HN -0.048 nan 8.290 nan 0.000 0.740 266 P HA -0.038 nan 4.420 nan 0.000 0.216 266 P C 1.529 178.819 177.300 -0.017 0.000 1.157 266 P CA 1.101 64.188 63.100 -0.022 0.000 0.880 266 P CB 0.022 31.705 31.700 -0.028 0.000 0.791 267 L N -1.387 119.827 121.223 -0.014 0.000 2.629 267 L HA 0.121 4.477 4.340 0.027 0.000 0.230 267 L C 1.214 178.091 176.870 0.010 0.000 1.151 267 L CA -0.341 54.497 54.840 -0.003 0.000 0.924 267 L CB -0.747 41.312 42.059 -0.000 0.000 1.137 267 L HN 0.077 nan 8.230 nan 0.000 0.457 268 Q N 0.834 120.639 119.800 0.008 0.000 2.283 268 Q HA 0.128 4.484 4.340 0.027 0.000 0.301 268 Q C 1.253 177.268 176.000 0.024 0.000 1.063 268 Q CA 1.207 57.022 55.803 0.020 0.000 0.952 268 Q CB 0.489 29.235 28.738 0.013 0.000 1.166 268 Q HN 0.392 nan 8.270 nan 0.000 0.381 269 G N 2.008 110.832 108.800 0.040 0.000 2.268 269 G HA2 -0.278 3.698 3.960 0.027 0.000 0.240 269 G HA3 -0.278 3.698 3.960 0.027 0.000 0.240 269 G C 0.444 175.369 174.900 0.042 0.000 1.010 269 G CA 0.277 45.401 45.100 0.040 0.000 0.618 269 G HN 0.557 nan 8.290 nan 0.000 0.516 270 V N 0.012 119.949 119.914 0.038 0.000 2.721 270 V HA 0.507 4.643 4.120 0.027 0.000 0.236 270 V C 0.985 177.114 176.094 0.058 0.000 1.116 270 V CA 1.375 63.697 62.300 0.037 0.000 1.148 270 V CB 0.297 32.130 31.823 0.016 0.000 0.886 270 V HN 0.452 nan 8.190 nan 0.000 0.490 271 L N 1.275 122.534 121.223 0.061 0.000 2.272 271 L HA 0.789 5.145 4.340 0.027 0.000 0.289 271 L C 0.183 177.126 176.870 0.123 0.000 1.032 271 L CA 0.138 55.029 54.840 0.086 0.000 0.810 271 L CB 0.674 42.772 42.059 0.066 0.000 1.205 271 L HN 0.151 nan 8.230 nan 0.000 0.422 272 G N 3.339 112.237 108.800 0.163 0.000 2.491 272 G HA2 0.449 4.425 3.960 0.027 0.000 0.327 272 G HA3 0.449 4.425 3.960 0.027 0.000 0.327 272 G C -2.062 173.024 174.900 0.310 0.000 1.189 272 G CA -0.364 44.862 45.100 0.211 0.000 0.956 272 G HN 0.633 nan 8.290 nan 0.000 0.491 273 Y N -0.444 119.967 120.300 0.184 0.000 2.457 273 Y HA 0.633 5.199 4.550 0.026 0.000 0.343 273 Y C -0.407 175.631 175.900 0.231 0.000 0.994 273 Y CA -0.678 57.563 58.100 0.236 0.000 1.031 273 Y CB 2.577 41.133 38.460 0.160 0.000 1.246 273 Y HN 0.770 nan 8.280 nan 0.000 0.449 274 T N 4.023 118.410 114.554 -0.277 0.000 2.894 274 T HA 0.384 4.750 4.350 0.027 0.000 0.309 274 T C -0.755 173.798 174.700 -0.244 0.000 1.208 274 T CA -0.447 61.593 62.100 -0.101 0.000 1.016 274 T CB 1.589 70.518 68.868 0.102 0.000 1.192 274 T HN 0.852 nan 8.240 nan 0.000 0.491 275 E N 1.491 121.661 120.200 -0.049 0.000 2.758 275 E HA 0.193 4.559 4.350 0.027 0.000 0.215 275 E C -0.857 175.761 176.600 0.030 0.000 0.985 275 E CA -0.382 56.019 56.400 0.001 0.000 1.102 275 E CB 0.624 30.385 29.700 0.101 0.000 1.042 275 E HN 0.519 nan 8.360 nan 0.000 0.480 276 D N 0.945 121.358 120.400 0.022 0.000 2.340 276 D HA 0.087 4.743 4.640 0.027 0.000 0.251 276 D C -0.099 176.203 176.300 0.004 0.000 1.080 276 D CA -0.154 53.850 54.000 0.007 0.000 0.971 276 D CB 0.805 41.594 40.800 -0.018 0.000 1.137 276 D HN -0.082 nan 8.370 nan 0.000 0.475 277 D N 1.210 121.603 120.400 -0.012 0.000 2.688 277 D HA 0.079 4.735 4.640 0.027 0.000 0.228 277 D C 0.266 176.537 176.300 -0.049 0.000 1.116 277 D CA -0.050 53.945 54.000 -0.009 0.000 1.023 277 D CB 0.128 40.922 40.800 -0.011 0.000 1.100 277 D HN 0.109 nan 8.370 nan 0.000 0.487 278 V N -0.774 119.104 119.914 -0.059 0.000 3.003 278 V HA 0.547 4.683 4.120 0.027 0.000 0.305 278 V C 0.585 176.535 176.094 -0.240 0.000 1.078 278 V CA -0.637 61.539 62.300 -0.207 0.000 1.083 278 V CB 1.408 33.063 31.823 -0.280 0.000 1.039 278 V HN 0.131 nan 8.190 nan 0.000 0.481 279 V N -0.654 119.007 119.914 -0.421 0.000 3.160 279 V HA 0.631 4.767 4.120 0.027 0.000 0.310 279 V C 1.298 177.017 176.094 -0.626 0.000 1.181 279 V CA 0.192 62.253 62.300 -0.398 0.000 1.047 279 V CB 0.788 32.503 31.823 -0.181 0.000 1.068 279 V HN 1.073 nan 8.190 nan 0.000 0.441 280 S N 0.104 115.550 115.700 -0.423 0.000 2.407 280 S HA -0.284 4.202 4.470 0.027 0.000 0.244 280 S C 1.662 176.151 174.600 -0.184 0.000 1.077 280 S CA 2.949 61.026 58.200 -0.205 0.000 1.159 280 S CB -0.727 62.494 63.200 0.035 0.000 1.045 280 S HN 0.964 nan 8.310 nan 0.000 0.438 281 C N 1.597 120.779 119.300 -0.196 0.000 2.419 281 C HA -0.010 4.466 4.460 0.027 0.000 0.281 281 C C 1.980 176.800 174.990 -0.283 0.000 1.336 281 C CA 0.502 59.405 59.018 -0.191 0.000 1.770 281 C CB -1.384 26.259 27.740 -0.162 0.000 1.929 281 C HN 0.607 nan 8.230 nan 0.000 0.509 282 D N 0.143 120.259 120.400 -0.474 0.000 2.403 282 D HA -0.047 4.609 4.640 0.027 0.000 0.227 282 D C 0.817 176.584 176.300 -0.888 0.000 0.995 282 D CA 0.972 54.564 54.000 -0.681 0.000 0.928 282 D CB -0.176 40.110 40.800 -0.857 0.000 0.887 282 D HN 0.485 nan 8.370 nan 0.000 0.529 283 F N -0.230 119.596 119.950 -0.207 0.000 2.729 283 F HA 0.133 4.676 4.527 0.027 0.000 0.315 283 F C 0.808 176.571 175.800 -0.062 0.000 1.102 283 F CA -0.380 57.548 58.000 -0.119 0.000 1.204 283 F CB 0.117 39.052 39.000 -0.108 0.000 1.052 283 F HN -0.375 nan 8.300 nan 0.000 0.551 284 T N 0.492 115.043 114.554 -0.004 0.000 2.834 284 T HA 0.394 4.760 4.350 0.027 0.000 0.298 284 T C 1.208 175.867 174.700 -0.069 0.000 0.966 284 T CA 1.061 63.147 62.100 -0.023 0.000 1.141 284 T CB 0.533 69.336 68.868 -0.108 0.000 0.905 284 T HN 0.610 nan 8.240 nan 0.000 0.535 285 G N 3.325 112.051 108.800 -0.124 0.000 2.176 285 G HA2 -0.218 3.758 3.960 0.027 0.000 0.253 285 G HA3 -0.218 3.758 3.960 0.027 0.000 0.253 285 G C 0.036 174.960 174.900 0.040 0.000 0.979 285 G CA -0.075 44.768 45.100 -0.428 0.000 0.641 285 G HN 0.758 nan 8.290 nan 0.000 0.530 286 D N 1.310 121.815 120.400 0.176 0.000 2.417 286 D HA 0.159 4.815 4.640 0.027 0.000 0.250 286 D C 1.207 177.711 176.300 0.340 0.000 1.166 286 D CA 0.329 54.487 54.000 0.263 0.000 0.881 286 D CB 0.339 41.350 40.800 0.352 0.000 1.164 286 D HN 0.406 nan 8.370 nan 0.000 0.467 287 N N 3.018 121.888 118.700 0.284 0.000 2.295 287 N HA 0.018 4.774 4.740 0.027 0.000 0.221 287 N C -0.119 175.476 175.510 0.141 0.000 1.129 287 N CA -0.316 52.864 53.050 0.217 0.000 0.836 287 N CB 0.292 38.864 38.487 0.142 0.000 1.040 287 N HN 0.164 nan 8.380 nan 0.000 0.494 288 R N -0.369 120.229 120.500 0.163 0.000 2.532 288 R HA 0.387 4.743 4.340 0.027 0.000 0.272 288 R C 1.084 177.465 176.300 0.134 0.000 1.032 288 R CA -0.458 55.719 56.100 0.128 0.000 1.089 288 R CB 0.872 31.252 30.300 0.134 0.000 1.098 288 R HN -0.056 nan 8.270 nan 0.000 0.526 289 S N -0.075 115.685 115.700 0.100 0.000 2.383 289 S HA -0.071 4.415 4.470 0.027 0.000 0.227 289 S C 0.424 175.079 174.600 0.093 0.000 1.026 289 S CA 1.288 59.545 58.200 0.095 0.000 0.981 289 S CB 0.022 63.254 63.200 0.052 0.000 0.818 289 S HN 0.734 nan 8.310 nan 0.000 0.472 290 S N -0.040 115.712 115.700 0.087 0.000 2.543 290 S HA 0.622 5.108 4.470 0.027 0.000 0.273 290 S C -1.494 173.166 174.600 0.101 0.000 1.152 290 S CA -0.984 57.267 58.200 0.085 0.000 0.910 290 S CB 0.821 64.037 63.200 0.026 0.000 1.105 290 S HN 0.020 nan 8.310 nan 0.000 0.465 291 I N 3.560 124.172 120.570 0.070 0.000 2.355 291 I HA 0.433 4.619 4.170 0.027 0.000 0.288 291 I C -0.399 175.816 176.117 0.164 0.000 0.999 291 I CA -0.468 60.887 61.300 0.092 0.000 1.163 291 I CB 1.052 38.996 38.000 -0.093 0.000 1.316 291 I HN 0.742 nan 8.210 nan 0.000 0.454 292 F N 6.003 125.989 119.950 0.061 0.000 2.506 292 F HA 0.182 4.724 4.527 0.026 0.000 0.371 292 F C 0.657 176.454 175.800 -0.006 0.000 1.078 292 F CA -0.057 57.963 58.000 0.033 0.000 1.195 292 F CB 0.344 39.393 39.000 0.081 0.000 1.099 292 F HN 0.464 nan 8.300 nan 0.000 0.548 293 D N 5.978 126.124 120.400 -0.423 0.000 2.456 293 D HA 0.259 4.915 4.640 0.027 0.000 0.219 293 D C 0.834 176.801 176.300 -0.556 0.000 1.126 293 D CA 0.247 54.105 54.000 -0.236 0.000 0.890 293 D CB 1.334 42.175 40.800 0.068 0.000 1.025 293 D HN 0.735 nan 8.370 nan 0.000 0.511 294 A N 5.377 127.948 122.820 -0.415 0.000 1.859 294 A HA -0.214 4.122 4.320 0.027 0.000 0.217 294 A C 1.978 179.588 177.584 0.044 0.000 1.198 294 A CA 1.231 53.185 52.037 -0.138 0.000 0.629 294 A CB -0.207 18.800 19.000 0.011 0.000 0.830 294 A HN 0.554 nan 8.150 nan 0.000 0.446 295 K N -0.247 120.162 120.400 0.015 0.000 2.283 295 K HA -0.009 4.327 4.320 0.027 0.000 0.202 295 K C 2.150 178.729 176.600 -0.035 0.000 1.048 295 K CA 1.027 57.329 56.287 0.024 0.000 0.948 295 K CB -0.383 32.135 32.500 0.029 0.000 0.742 295 K HN 0.478 nan 8.250 nan 0.000 0.458 296 A N 1.899 124.682 122.820 -0.061 0.000 1.929 296 A HA 0.027 4.363 4.320 0.027 0.000 0.216 296 A C 1.495 178.993 177.584 -0.143 0.000 1.176 296 A CA 1.125 53.111 52.037 -0.084 0.000 0.628 296 A CB -0.712 18.240 19.000 -0.080 0.000 0.816 296 A HN 0.317 nan 8.150 nan 0.000 0.444 297 G N -0.204 108.495 108.800 -0.168 0.000 2.594 297 G HA2 0.456 4.432 3.960 0.027 0.000 0.243 297 G HA3 0.456 4.432 3.960 0.027 0.000 0.243 297 G C -0.025 174.648 174.900 -0.377 0.000 1.229 297 G CA 0.443 45.436 45.100 -0.178 0.000 0.843 297 G HN 0.788 nan 8.290 nan 0.000 0.578 298 I N -1.828 118.543 120.570 -0.333 0.000 2.894 298 I HA 0.612 4.798 4.170 0.027 0.000 0.302 298 I C -1.310 174.651 176.117 -0.259 0.000 1.188 298 I CA -1.298 59.781 61.300 -0.369 0.000 1.014 298 I CB 1.801 39.677 38.000 -0.208 0.000 1.242 298 I HN 0.576 nan 8.210 nan 0.000 0.430 299 Q N 2.804 122.471 119.800 -0.221 0.000 2.331 299 Q HA 0.434 4.790 4.340 0.027 0.000 0.267 299 Q C -0.724 175.269 176.000 -0.012 0.000 1.006 299 Q CA -0.672 55.091 55.803 -0.067 0.000 0.818 299 Q CB 2.692 31.435 28.738 0.008 0.000 1.276 299 Q HN 0.786 nan 8.270 nan 0.000 0.450 300 L N 3.188 124.445 121.223 0.058 0.000 2.130 300 L HA 0.252 4.608 4.340 0.027 0.000 0.200 300 L C 0.229 177.161 176.870 0.104 0.000 1.075 300 L CA 1.441 56.346 54.840 0.109 0.000 0.768 300 L CB 0.303 42.509 42.059 0.245 0.000 0.933 300 L HN 0.729 nan 8.230 nan 0.000 0.451 301 S N -2.732 113.053 115.700 0.141 0.000 2.697 301 S HA 0.368 4.854 4.470 0.027 0.000 0.289 301 S C 0.510 175.163 174.600 0.087 0.000 1.149 301 S CA -0.824 57.436 58.200 0.100 0.000 0.850 301 S CB 1.113 64.370 63.200 0.095 0.000 1.151 301 S HN 0.024 nan 8.310 nan 0.000 0.491 302 K N 0.865 121.300 120.400 0.059 0.000 2.360 302 K HA -0.041 4.295 4.320 0.027 0.000 0.201 302 K C 1.346 177.969 176.600 0.038 0.000 1.046 302 K CA 1.812 58.121 56.287 0.037 0.000 0.940 302 K CB -0.820 31.698 32.500 0.030 0.000 0.748 302 K HN 0.907 nan 8.250 nan 0.000 0.465 303 T N -3.697 110.908 114.554 0.085 0.000 3.058 303 T HA 0.206 4.572 4.350 0.027 0.000 0.278 303 T C -0.178 174.652 174.700 0.216 0.000 0.974 303 T CA -0.564 61.602 62.100 0.110 0.000 0.893 303 T CB -0.102 68.827 68.868 0.103 0.000 1.138 303 T HN -0.063 nan 8.240 nan 0.000 0.529 304 F N 2.175 122.129 119.950 0.007 0.000 2.434 304 F HA 0.754 5.297 4.527 0.026 0.000 0.355 304 F C -0.887 174.923 175.800 0.016 0.000 1.115 304 F CA -1.724 56.283 58.000 0.013 0.000 1.010 304 F CB 1.598 40.603 39.000 0.009 0.000 1.234 304 F HN 0.019 nan 8.300 nan 0.000 0.439 305 V N 5.946 125.735 119.914 -0.209 0.000 3.078 305 V HA 0.588 4.724 4.120 0.027 0.000 0.311 305 V C -1.629 174.331 176.094 -0.223 0.000 1.138 305 V CA -0.791 61.422 62.300 -0.145 0.000 1.007 305 V CB 2.394 34.229 31.823 0.020 0.000 1.045 305 V HN 0.682 nan 8.190 nan 0.000 0.432 306 K N 3.799 124.118 120.400 -0.135 0.000 2.502 306 K HA 0.715 5.051 4.320 0.027 0.000 0.254 306 K C -1.232 175.354 176.600 -0.023 0.000 0.947 306 K CA -0.524 55.689 56.287 -0.122 0.000 0.834 306 K CB 1.825 34.232 32.500 -0.156 0.000 1.112 306 K HN 0.774 nan 8.250 nan 0.000 0.427 307 V N 0.794 120.717 119.914 0.016 0.000 2.769 307 V HA 0.698 4.834 4.120 0.027 0.000 0.312 307 V C -0.709 175.337 176.094 -0.081 0.000 1.058 307 V CA -0.762 61.572 62.300 0.058 0.000 0.952 307 V CB 1.767 33.755 31.823 0.275 0.000 1.019 307 V HN 0.402 nan 8.190 nan 0.000 0.445 308 V N 2.831 122.607 119.914 -0.228 0.000 2.487 308 V HA 0.683 4.819 4.120 0.027 0.000 0.298 308 V C -0.034 175.835 176.094 -0.376 0.000 1.028 308 V CA -0.040 62.067 62.300 -0.320 0.000 0.860 308 V CB 1.535 33.134 31.823 -0.373 0.000 0.991 308 V HN 1.114 nan 8.190 nan 0.000 0.427 309 S N 4.107 119.623 115.700 -0.307 0.000 2.557 309 S HA 0.691 5.177 4.470 0.027 0.000 0.291 309 S C -1.230 173.225 174.600 -0.242 0.000 1.116 309 S CA -0.546 57.537 58.200 -0.195 0.000 0.992 309 S CB 0.788 63.991 63.200 0.005 0.000 1.028 309 S HN 0.533 nan 8.310 nan 0.000 0.484 310 W N 3.570 124.781 121.300 -0.147 0.000 2.298 310 W HA 0.664 5.340 4.660 0.026 0.000 0.358 310 W C -0.383 176.111 176.519 -0.042 0.000 1.241 310 W CA -0.338 56.876 57.345 -0.218 0.000 1.385 310 W CB 0.555 29.551 29.460 -0.774 0.000 1.225 310 W HN 0.698 nan 8.180 nan 0.000 0.654 311 Y N -1.177 119.152 120.300 0.049 0.000 2.457 311 Y HA 0.179 4.744 4.550 0.026 0.000 0.322 311 Y C -1.255 174.707 175.900 0.103 0.000 1.218 311 Y CA -1.494 56.633 58.100 0.045 0.000 1.116 311 Y CB 0.625 39.109 38.460 0.040 0.000 1.335 311 Y HN 0.337 nan 8.280 nan 0.000 0.452 312 D N 3.830 124.342 120.400 0.188 0.000 2.453 312 D HA 0.063 4.719 4.640 0.027 0.000 0.223 312 D C 0.554 176.970 176.300 0.194 0.000 1.183 312 D CA 0.300 54.389 54.000 0.149 0.000 0.933 312 D CB 0.215 41.176 40.800 0.269 0.000 1.038 312 D HN 0.863 nan 8.370 nan 0.000 0.513 313 N N 2.858 121.564 118.700 0.010 0.000 2.184 313 N HA -0.273 4.483 4.740 0.027 0.000 0.190 313 N C 0.998 176.644 175.510 0.228 0.000 1.011 313 N CA 1.510 54.656 53.050 0.161 0.000 0.867 313 N CB -0.031 38.430 38.487 -0.044 0.000 0.993 313 N HN 0.505 nan 8.380 nan 0.000 0.433 314 E N -0.727 119.616 120.200 0.238 0.000 2.057 314 E HA 0.024 4.390 4.350 0.027 0.000 0.190 314 E C 1.426 178.199 176.600 0.289 0.000 0.969 314 E CA 0.445 57.009 56.400 0.275 0.000 0.812 314 E CB -0.304 29.595 29.700 0.331 0.000 0.777 314 E HN 0.286 nan 8.360 nan 0.000 0.455 315 F N 1.456 121.457 119.950 0.085 0.000 2.113 315 F HA -0.078 4.465 4.527 0.027 0.000 0.297 315 F C 2.359 178.198 175.800 0.065 0.000 1.103 315 F CA 1.424 59.416 58.000 -0.014 0.000 1.248 315 F CB -0.210 38.748 39.000 -0.071 0.000 0.999 315 F HN 0.057 nan 8.300 nan 0.000 0.475 316 G N -1.416 107.543 108.800 0.266 0.000 2.418 316 G HA2 -0.354 3.622 3.960 0.027 0.000 0.217 316 G HA3 -0.354 3.622 3.960 0.027 0.000 0.217 316 G C 1.439 176.419 174.900 0.133 0.000 1.158 316 G CA 0.927 46.136 45.100 0.182 0.000 0.771 316 G HN 0.449 nan 8.290 nan 0.000 0.545 317 Y N 2.797 123.139 120.300 0.070 0.000 2.181 317 Y HA -0.199 4.366 4.550 0.026 0.000 0.288 317 Y C 3.139 179.027 175.900 -0.019 0.000 1.146 317 Y CA 1.814 59.939 58.100 0.041 0.000 1.164 317 Y CB -0.314 38.194 38.460 0.080 0.000 0.982 317 Y HN 0.310 nan 8.280 nan 0.000 0.515 318 S N -0.748 114.930 115.700 -0.037 0.000 2.419 318 S HA -0.238 4.248 4.470 0.027 0.000 0.233 318 S C 1.883 176.329 174.600 -0.256 0.000 1.016 318 S CA 1.298 59.390 58.200 -0.180 0.000 0.974 318 S CB -0.505 62.607 63.200 -0.148 0.000 0.786 318 S HN 0.546 nan 8.310 nan 0.000 0.492 319 Q N 0.923 120.570 119.800 -0.255 0.000 2.123 319 Q HA 0.127 4.483 4.340 0.027 0.000 0.199 319 Q C 2.317 178.209 176.000 -0.180 0.000 0.966 319 Q CA 0.985 56.652 55.803 -0.226 0.000 0.845 319 Q CB -0.030 28.592 28.738 -0.192 0.000 0.907 319 Q HN 0.319 nan 8.270 nan 0.000 0.439 320 R N -0.550 119.839 120.500 -0.185 0.000 2.148 320 R HA -0.041 4.315 4.340 0.027 0.000 0.227 320 R C 2.106 178.264 176.300 -0.237 0.000 1.103 320 R CA 0.735 56.727 56.100 -0.181 0.000 0.983 320 R CB -0.802 29.404 30.300 -0.156 0.000 0.874 320 R HN 0.208 nan 8.270 nan 0.000 0.451 321 V N 1.539 121.255 119.914 -0.330 0.000 2.343 321 V HA -0.226 3.910 4.120 0.027 0.000 0.247 321 V C 2.374 178.354 176.094 -0.190 0.000 1.051 321 V CA 1.398 63.525 62.300 -0.289 0.000 1.036 321 V CB -0.371 31.270 31.823 -0.304 0.000 0.654 321 V HN 0.113 nan 8.190 nan 0.000 0.451 322 I N 0.110 120.577 120.570 -0.172 0.000 2.202 322 I HA -0.169 4.017 4.170 0.027 0.000 0.242 322 I C 2.328 178.364 176.117 -0.133 0.000 1.091 322 I CA 1.539 62.755 61.300 -0.139 0.000 1.368 322 I CB -1.414 36.512 38.000 -0.123 0.000 1.058 322 I HN 0.321 nan 8.210 nan 0.000 0.410 323 D N 0.893 121.217 120.400 -0.127 0.000 2.133 323 D HA -0.211 4.445 4.640 0.027 0.000 0.195 323 D C 2.162 178.395 176.300 -0.112 0.000 0.997 323 D CA 1.086 55.023 54.000 -0.106 0.000 0.840 323 D CB -0.393 40.349 40.800 -0.097 0.000 0.947 323 D HN 0.197 nan 8.370 nan 0.000 0.452 324 L N 0.700 121.840 121.223 -0.139 0.000 2.017 324 L HA -0.104 4.252 4.340 0.027 0.000 0.208 324 L C 2.144 178.902 176.870 -0.186 0.000 1.073 324 L CA 1.406 56.148 54.840 -0.164 0.000 0.745 324 L CB -0.500 41.460 42.059 -0.165 0.000 0.894 324 L HN 0.027 nan 8.230 nan 0.000 0.432 325 I N -0.696 119.769 120.570 -0.175 0.000 2.286 325 I HA -0.319 3.867 4.170 0.027 0.000 0.248 325 I C 2.498 178.462 176.117 -0.254 0.000 1.115 325 I CA 1.330 62.505 61.300 -0.209 0.000 1.392 325 I CB -0.401 37.487 38.000 -0.187 0.000 1.065 325 I HN 0.299 nan 8.210 nan 0.000 0.418 326 K N -0.184 120.105 120.400 -0.184 0.000 2.026 326 K HA -0.265 4.071 4.320 0.027 0.000 0.208 326 K C 2.217 178.730 176.600 -0.145 0.000 1.048 326 K CA 1.791 57.981 56.287 -0.161 0.000 0.929 326 K CB -0.314 32.124 32.500 -0.103 0.000 0.713 326 K HN 0.316 nan 8.250 nan 0.000 0.439 327 H N 0.670 119.617 119.070 -0.206 0.000 2.353 327 H HA -0.038 4.534 4.556 0.026 0.000 0.300 327 H C 1.966 177.150 175.328 -0.240 0.000 1.090 327 H CA 1.950 57.879 56.048 -0.198 0.000 1.327 327 H CB 0.008 29.639 29.762 -0.219 0.000 1.383 327 H HN 0.072 nan 8.280 nan 0.000 0.508 328 M N -0.033 119.320 119.600 -0.412 0.000 2.080 328 M HA -0.225 4.271 4.480 0.027 0.000 0.260 328 M C 2.325 178.507 176.300 -0.196 0.000 1.068 328 M CA 1.994 57.009 55.300 -0.475 0.000 1.109 328 M CB -0.192 32.166 32.600 -0.404 0.000 1.342 328 M HN 0.456 nan 8.290 nan 0.000 0.405 329 Q N -0.169 119.467 119.800 -0.274 0.000 2.167 329 Q HA -0.174 4.182 4.340 0.027 0.000 0.202 329 Q C 1.998 177.906 176.000 -0.153 0.000 0.970 329 Q CA 1.072 56.727 55.803 -0.246 0.000 0.855 329 Q CB -0.254 28.235 28.738 -0.414 0.000 0.911 329 Q HN 0.480 nan 8.270 nan 0.000 0.438 330 K N 0.680 120.968 120.400 -0.186 0.000 2.148 330 K HA -0.107 4.229 4.320 0.027 0.000 0.204 330 K C 1.764 178.287 176.600 -0.128 0.000 1.050 330 K CA 0.887 57.087 56.287 -0.146 0.000 0.942 330 K CB 0.249 32.659 32.500 -0.150 0.000 0.724 330 K HN 0.015 nan 8.250 nan 0.000 0.446 331 V N 1.138 120.956 119.914 -0.159 0.000 2.725 331 V HA -0.119 4.017 4.120 0.027 0.000 0.247 331 V C 1.369 177.470 176.094 0.012 0.000 1.058 331 V CA 1.418 63.676 62.300 -0.070 0.000 1.080 331 V CB -0.093 31.716 31.823 -0.023 0.000 0.713 331 V HN 0.294 nan 8.190 nan 0.000 0.465 332 D N 0.416 120.848 120.400 0.053 0.000 2.113 332 D HA -0.069 4.587 4.640 0.027 0.000 0.206 332 D C 2.174 178.502 176.300 0.046 0.000 0.979 332 D CA 1.537 55.590 54.000 0.088 0.000 0.862 332 D CB -0.413 40.505 40.800 0.196 0.000 1.013 332 D HN 0.247 nan 8.370 nan 0.000 0.455 333 S N 0.530 116.249 115.700 0.032 0.000 2.641 333 S HA 0.125 4.611 4.470 0.027 0.000 0.239 333 S C 0.758 175.357 174.600 -0.003 0.000 0.972 333 S CA 0.113 58.321 58.200 0.015 0.000 0.954 333 S CB -0.415 62.781 63.200 -0.006 0.000 0.767 333 S HN 0.332 nan 8.310 nan 0.000 0.539 334 A N 0.000 122.816 122.820 -0.007 0.000 2.254 334 A HA 0.000 4.336 4.320 0.027 0.000 0.244 334 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 334 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486