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 1ihx_1_C 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 0.000 174.576 174.600 -0.041 0.000 1.055 1 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 1 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 2 K N 1.341 121.744 120.400 0.006 0.000 3.451 2 K HA -0.164 4.155 4.320 -0.001 0.000 0.273 2 K C -0.927 175.703 176.600 0.050 0.000 0.944 2 K CA 0.542 56.858 56.287 0.048 0.000 0.734 2 K CB -1.626 30.925 32.500 0.086 0.000 1.437 2 K HN 0.485 nan 8.250 nan 0.000 0.454 3 I N 0.284 120.859 120.570 0.008 0.000 2.440 3 I HA 0.319 4.489 4.170 -0.001 0.000 0.294 3 I C 1.137 177.228 176.117 -0.044 0.000 0.995 3 I CA -0.252 61.034 61.300 -0.024 0.000 1.306 3 I CB 1.599 39.574 38.000 -0.041 0.000 1.407 3 I HN 0.271 nan 8.210 nan 0.000 0.501 4 G N 6.034 114.728 108.800 -0.176 0.000 2.524 4 G HA2 0.797 4.756 3.960 -0.001 0.000 0.310 4 G HA3 0.797 4.756 3.960 -0.001 0.000 0.310 4 G C -1.055 173.687 174.900 -0.264 0.000 1.279 4 G CA -0.503 44.453 45.100 -0.240 0.000 0.974 4 G HN 0.465 nan 8.290 nan 0.000 0.484 5 I N 0.847 121.433 120.570 0.027 0.000 2.545 5 I HA 0.312 4.481 4.170 -0.001 0.000 0.292 5 I C -0.915 175.412 176.117 0.350 0.000 1.040 5 I CA -1.006 60.363 61.300 0.115 0.000 1.068 5 I CB 2.597 40.715 38.000 0.196 0.000 1.251 5 I HN 0.400 nan 8.210 nan 0.000 0.424 6 N N 4.216 123.093 118.700 0.295 0.000 2.518 6 N HA 0.632 5.372 4.740 -0.001 0.000 0.254 6 N C -0.440 175.271 175.510 0.336 0.000 0.979 6 N CA -0.079 53.239 53.050 0.448 0.000 0.930 6 N CB 1.338 40.168 38.487 0.572 0.000 1.152 6 N HN 0.912 nan 8.380 nan 0.000 0.505 7 G N 2.908 111.908 108.800 0.333 0.000 2.607 7 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.613 7 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.613 7 G C -0.643 174.439 174.900 0.304 0.000 1.099 7 G CA -0.841 44.420 45.100 0.269 0.000 1.280 7 G HN 0.470 nan 8.290 nan 0.000 0.573 8 F N 3.004 123.025 119.950 0.118 0.000 2.869 8 F HA 0.445 4.971 4.527 -0.000 0.000 0.298 8 F C 1.376 177.218 175.800 0.071 0.000 1.235 8 F CA 0.158 58.215 58.000 0.094 0.000 1.402 8 F CB -0.244 38.808 39.000 0.087 0.000 1.142 8 F HN 0.565 nan 8.300 nan 0.000 0.529 9 G N 0.545 109.371 108.800 0.043 0.000 2.582 9 G HA2 0.095 4.054 3.960 -0.001 0.000 0.232 9 G HA3 0.095 4.054 3.960 -0.001 0.000 0.232 9 G C 1.222 176.074 174.900 -0.080 0.000 1.458 9 G CA -0.357 44.731 45.100 -0.020 0.000 1.062 9 G HN 0.094 nan 8.290 nan 0.000 0.566 10 R N -0.820 119.660 120.500 -0.033 0.000 2.083 10 R HA -0.073 4.267 4.340 -0.001 0.000 0.237 10 R C 2.446 178.739 176.300 -0.011 0.000 1.137 10 R CA 0.931 57.023 56.100 -0.014 0.000 0.951 10 R CB -0.899 29.418 30.300 0.029 0.000 0.851 10 R HN 0.403 nan 8.270 nan 0.000 0.434 11 I N -0.215 120.364 120.570 0.015 0.000 2.193 11 I HA -0.079 4.090 4.170 -0.001 0.000 0.240 11 I C 2.478 178.608 176.117 0.021 0.000 1.084 11 I CA 1.415 62.743 61.300 0.048 0.000 1.365 11 I CB -1.910 36.151 38.000 0.102 0.000 1.064 11 I HN 0.200 nan 8.210 nan 0.000 0.410 12 G N 0.927 109.742 108.800 0.025 0.000 2.529 12 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.219 12 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.219 12 G C 1.955 176.818 174.900 -0.062 0.000 1.177 12 G CA 0.849 45.983 45.100 0.056 0.000 0.773 12 G HN 0.297 nan 8.290 nan 0.000 0.573 13 R N -0.462 119.845 120.500 -0.321 0.000 2.096 13 R HA 0.100 4.440 4.340 -0.001 0.000 0.235 13 R C 2.680 178.921 176.300 -0.098 0.000 1.127 13 R CA 0.937 56.765 56.100 -0.453 0.000 0.968 13 R CB -0.332 29.639 30.300 -0.549 0.000 0.861 13 R HN 0.357 nan 8.270 nan 0.000 0.440 14 L N -0.110 121.064 121.223 -0.082 0.000 2.240 14 L HA -0.092 4.247 4.340 -0.001 0.000 0.211 14 L C 2.153 178.971 176.870 -0.086 0.000 1.106 14 L CA 0.491 55.281 54.840 -0.084 0.000 0.793 14 L CB -0.103 41.888 42.059 -0.114 0.000 0.927 14 L HN 0.050 nan 8.230 nan 0.000 0.446 15 V N 0.076 119.968 119.914 -0.038 0.000 2.427 15 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 15 V C 2.313 178.417 176.094 0.018 0.000 1.051 15 V CA 1.435 63.716 62.300 -0.033 0.000 1.048 15 V CB -0.170 31.653 31.823 -0.000 0.000 0.666 15 V HN 0.385 nan 8.190 nan 0.000 0.456 16 L N -0.383 120.897 121.223 0.096 0.000 2.056 16 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 16 L C 2.880 179.880 176.870 0.215 0.000 1.078 16 L CA 1.689 56.624 54.840 0.159 0.000 0.749 16 L CB -0.310 41.894 42.059 0.241 0.000 0.901 16 L HN 0.260 nan 8.230 nan 0.000 0.433 17 R N -0.999 119.667 120.500 0.276 0.000 2.073 17 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 17 R C 2.086 178.471 176.300 0.142 0.000 1.134 17 R CA 2.010 58.287 56.100 0.296 0.000 0.952 17 R CB -0.598 29.805 30.300 0.171 0.000 0.850 17 R HN 0.390 nan 8.270 nan 0.000 0.433 18 T N 0.897 115.438 114.554 -0.021 0.000 2.746 18 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 18 T C 1.904 176.589 174.700 -0.025 0.000 1.039 18 T CA 1.367 63.404 62.100 -0.104 0.000 1.142 18 T CB -0.217 68.506 68.868 -0.241 0.000 0.866 18 T HN 0.381 nan 8.240 nan 0.000 0.444 19 A N 1.374 124.194 122.820 0.001 0.000 1.908 19 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 19 A C 2.223 179.833 177.584 0.042 0.000 1.181 19 A CA 1.260 53.302 52.037 0.008 0.000 0.627 19 A CB -0.919 18.088 19.000 0.012 0.000 0.818 19 A HN 0.497 nan 8.150 nan 0.000 0.445 20 L N -0.988 120.295 121.223 0.100 0.000 2.353 20 L HA -0.183 4.157 4.340 -0.001 0.000 0.220 20 L C 2.337 179.270 176.870 0.104 0.000 1.133 20 L CA 1.299 56.219 54.840 0.134 0.000 0.798 20 L CB -0.332 41.885 42.059 0.263 0.000 0.922 20 L HN 0.522 nan 8.230 nan 0.000 0.445 21 E N -0.790 119.457 120.200 0.077 0.000 2.175 21 E HA 0.028 4.378 4.350 -0.001 0.000 0.195 21 E C 1.888 178.504 176.600 0.026 0.000 0.934 21 E CA 0.270 56.702 56.400 0.052 0.000 0.870 21 E CB 0.089 29.823 29.700 0.057 0.000 0.838 21 E HN 0.374 nan 8.360 nan 0.000 0.474 22 M N 1.132 120.736 119.600 0.008 0.000 2.740 22 M HA 0.094 4.574 4.480 -0.001 0.000 0.230 22 M C 0.605 176.900 176.300 -0.009 0.000 1.100 22 M CA 0.324 55.620 55.300 -0.008 0.000 1.047 22 M CB -0.232 32.349 32.600 -0.030 0.000 1.652 22 M HN 0.193 nan 8.290 nan 0.000 0.528 26 Q N 1.027 120.812 119.800 -0.026 0.000 2.339 26 Q HA 0.610 4.949 4.340 -0.001 0.000 0.268 26 Q C -1.779 174.217 176.000 -0.007 0.000 1.027 26 Q CA -0.493 55.303 55.803 -0.011 0.000 0.759 26 Q CB 1.613 30.345 28.738 -0.010 0.000 1.244 26 Q HN 0.702 nan 8.270 nan 0.000 0.464 27 V N 4.771 124.685 119.914 0.001 0.000 2.427 27 V HA 0.228 4.347 4.120 -0.001 0.000 0.286 27 V C 0.747 176.849 176.094 0.014 0.000 1.034 27 V CA -0.342 61.964 62.300 0.010 0.000 0.893 27 V CB 1.363 33.194 31.823 0.014 0.000 0.982 27 V HN 0.777 nan 8.190 nan 0.000 0.452 28 V N 1.086 121.026 119.914 0.043 0.000 3.477 28 V HA 0.857 4.976 4.120 -0.001 0.000 0.297 28 V C 0.362 176.510 176.094 0.091 0.000 1.433 28 V CA 0.506 62.838 62.300 0.054 0.000 1.052 28 V CB 0.257 32.124 31.823 0.073 0.000 0.895 28 V HN 1.021 nan 8.190 nan 0.000 0.438 29 A N -0.341 122.569 122.820 0.150 0.000 2.577 29 A HA 0.813 5.133 4.320 -0.001 0.000 0.297 29 A C -1.253 176.515 177.584 0.306 0.000 1.060 29 A CA -0.300 51.883 52.037 0.243 0.000 0.697 29 A CB 1.933 21.278 19.000 0.574 0.000 1.281 29 A HN 0.532 nan 8.150 nan 0.000 0.402 30 V N 0.898 120.909 119.914 0.162 0.000 3.040 30 V HA 0.757 4.877 4.120 -0.001 0.000 0.312 30 V C -0.450 175.750 176.094 0.178 0.000 1.115 30 V CA -0.728 61.656 62.300 0.141 0.000 0.998 30 V CB 2.443 34.127 31.823 -0.233 0.000 1.042 30 V HN 1.031 nan 8.190 nan 0.000 0.433 31 N N 1.101 119.948 118.700 0.245 0.000 2.519 31 N HA 0.500 5.240 4.740 -0.001 0.000 0.291 31 N C -2.236 173.411 175.510 0.228 0.000 1.107 31 N CA -0.299 52.882 53.050 0.219 0.000 0.904 31 N CB 1.491 40.104 38.487 0.209 0.000 1.500 31 N HN 0.730 nan 8.380 nan 0.000 0.510 32 D N 3.905 124.413 120.400 0.181 0.000 2.764 32 D HA 0.261 4.901 4.640 -0.001 0.000 0.227 32 D C -2.212 174.231 176.300 0.238 0.000 1.347 32 D CA -1.497 52.652 54.000 0.248 0.000 0.953 32 D CB 2.678 43.639 40.800 0.269 0.000 1.476 32 D HN 0.311 nan 8.370 nan 0.000 0.585 33 P HA -0.011 nan 4.420 nan 0.000 0.220 33 P C 1.238 178.608 177.300 0.116 0.000 1.152 33 P CA 0.431 63.629 63.100 0.164 0.000 0.812 33 P CB 0.161 31.930 31.700 0.115 0.000 0.792 34 F N 0.139 120.167 119.950 0.129 0.000 2.816 34 F HA 0.219 4.746 4.527 -0.001 0.000 0.302 34 F C 1.286 177.205 175.800 0.198 0.000 1.178 34 F CA 0.369 58.456 58.000 0.144 0.000 1.421 34 F CB -0.552 38.530 39.000 0.138 0.000 1.114 34 F HN -0.179 nan 8.300 nan 0.000 0.573 35 I N -0.086 120.688 120.570 0.340 0.000 2.500 35 I HA 0.441 4.610 4.170 -0.001 0.000 0.286 35 I C 0.020 176.285 176.117 0.247 0.000 1.063 35 I CA -1.033 60.471 61.300 0.341 0.000 1.062 35 I CB 1.292 39.452 38.000 0.267 0.000 1.223 35 I HN -0.125 nan 8.210 nan 0.000 0.435 36 A N 4.490 127.479 122.820 0.281 0.000 2.346 36 A HA 0.272 4.592 4.320 -0.001 0.000 0.252 36 A C 0.968 178.644 177.584 0.153 0.000 1.089 36 A CA -0.230 51.908 52.037 0.168 0.000 0.797 36 A CB 0.444 19.523 19.000 0.132 0.000 1.047 36 A HN 0.805 nan 8.150 nan 0.000 0.494 37 L N 0.360 121.626 121.223 0.072 0.000 2.012 37 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 37 L C 2.523 179.442 176.870 0.082 0.000 1.073 37 L CA 2.812 57.670 54.840 0.032 0.000 0.748 37 L CB -0.631 41.420 42.059 -0.014 0.000 0.891 37 L HN 0.890 nan 8.230 nan 0.000 0.431 38 E N -1.729 118.538 120.200 0.112 0.000 2.274 38 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 38 E C 2.013 178.772 176.600 0.265 0.000 0.996 38 E CA 1.062 57.548 56.400 0.143 0.000 0.840 38 E CB -0.997 28.763 29.700 0.100 0.000 0.772 38 E HN 0.612 nan 8.360 nan 0.000 0.491 39 Y N 1.364 121.735 120.300 0.118 0.000 2.395 39 Y HA 0.145 4.694 4.550 -0.001 0.000 0.293 39 Y C 2.229 178.299 175.900 0.284 0.000 1.123 39 Y CA 0.807 59.017 58.100 0.184 0.000 1.227 39 Y CB -0.176 38.371 38.460 0.145 0.000 1.012 39 Y HN -0.080 nan 8.280 nan 0.000 0.552 40 M N -1.611 118.140 119.600 0.251 0.000 2.175 40 M HA -0.184 4.295 4.480 -0.001 0.000 0.264 40 M C 2.001 178.481 176.300 0.299 0.000 1.063 40 M CA 1.314 56.760 55.300 0.243 0.000 1.119 40 M CB -0.526 32.096 32.600 0.038 0.000 1.377 40 M HN 0.005 nan 8.290 nan 0.000 0.415 41 V N -0.315 119.738 119.914 0.232 0.000 2.332 41 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 41 V C 2.149 178.422 176.094 0.298 0.000 1.055 41 V CA 2.106 64.539 62.300 0.222 0.000 1.038 41 V CB -0.989 30.940 31.823 0.178 0.000 0.651 41 V HN 0.443 nan 8.190 nan 0.000 0.450 42 Y N 0.139 120.580 120.300 0.235 0.000 2.163 42 Y HA -0.191 4.358 4.550 -0.001 0.000 0.288 42 Y C 2.506 178.549 175.900 0.237 0.000 1.136 42 Y CA 1.839 60.114 58.100 0.291 0.000 1.147 42 Y CB -0.156 38.528 38.460 0.373 0.000 0.987 42 Y HN 0.119 nan 8.280 nan 0.000 0.509 43 M N -1.152 118.545 119.600 0.162 0.000 2.374 43 M HA -0.136 4.344 4.480 -0.001 0.000 0.264 43 M C 1.716 177.993 176.300 -0.039 0.000 1.067 43 M CA 1.476 56.756 55.300 -0.032 0.000 1.103 43 M CB -0.349 32.205 32.600 -0.077 0.000 1.402 43 M HN 0.443 nan 8.290 nan 0.000 0.444 44 F N 0.824 120.735 119.950 -0.065 0.000 2.317 44 F HA 0.018 4.544 4.527 -0.000 0.000 0.293 44 F C 2.293 177.998 175.800 -0.159 0.000 1.085 44 F CA 1.140 59.068 58.000 -0.121 0.000 1.390 44 F CB -0.046 38.943 39.000 -0.018 0.000 1.077 44 F HN -0.120 nan 8.300 nan 0.000 0.517 45 K N -0.358 119.943 120.400 -0.166 0.000 2.001 45 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 45 K C -0.215 176.111 176.600 -0.456 0.000 1.048 45 K CA 1.126 57.217 56.287 -0.327 0.000 0.932 45 K CB -0.383 31.901 32.500 -0.360 0.000 0.715 45 K HN 0.220 nan 8.250 nan 0.000 0.437 46 Y N 0.759 120.915 120.300 -0.239 0.000 2.308 46 Y HA 0.215 4.765 4.550 -0.001 0.000 0.329 46 Y C -0.322 175.437 175.900 -0.234 0.000 1.111 46 Y CA -0.652 57.299 58.100 -0.249 0.000 1.179 46 Y CB 1.302 39.533 38.460 -0.381 0.000 1.201 46 Y HN 0.053 nan 8.280 nan 0.000 0.483 47 D N 1.008 121.415 120.400 0.011 0.000 2.890 47 D HA 0.157 4.796 4.640 -0.001 0.000 0.233 47 D C -0.113 176.186 176.300 -0.002 0.000 1.306 47 D CA -0.121 53.872 54.000 -0.011 0.000 0.929 47 D CB 1.999 42.800 40.800 0.002 0.000 1.512 47 D HN 0.565 nan 8.370 nan 0.000 0.568 48 S N 1.538 117.229 115.700 -0.016 0.000 2.370 48 S HA -0.117 4.352 4.470 -0.001 0.000 0.226 48 S C 1.738 176.289 174.600 -0.082 0.000 1.033 48 S CA 1.401 59.581 58.200 -0.033 0.000 1.011 48 S CB 0.170 63.354 63.200 -0.026 0.000 0.852 48 S HN 0.580 nan 8.310 nan 0.000 0.457 49 T N 0.649 115.116 114.554 -0.145 0.000 2.852 49 T HA 0.023 4.372 4.350 -0.001 0.000 0.256 49 T C 1.140 175.589 174.700 -0.419 0.000 1.038 49 T CA 0.770 62.677 62.100 -0.321 0.000 1.141 49 T CB -0.208 68.370 68.868 -0.485 0.000 0.869 49 T HN 0.452 nan 8.240 nan 0.000 0.439 50 H N 0.710 119.756 119.070 -0.040 0.000 2.517 50 H HA 0.456 5.012 4.556 -0.001 0.000 0.282 50 H C 1.344 176.630 175.328 -0.069 0.000 1.023 50 H CA 0.411 56.418 56.048 -0.068 0.000 1.169 50 H CB -0.305 29.453 29.762 -0.007 0.000 1.454 50 H HN 0.509 nan 8.280 nan 0.000 0.556 51 G N 1.352 110.157 108.800 0.008 0.000 2.781 51 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.683 51 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.683 51 G C -0.097 174.804 174.900 0.001 0.000 1.390 51 G CA -0.270 44.829 45.100 -0.002 0.000 0.850 51 G HN 0.307 nan 8.290 nan 0.000 0.557 52 M N 0.736 120.336 119.600 0.001 0.000 2.219 52 M HA 0.536 5.015 4.480 -0.001 0.000 0.353 52 M C 0.233 176.501 176.300 -0.054 0.000 1.304 52 M CA -0.597 54.684 55.300 -0.032 0.000 1.115 52 M CB 0.354 32.958 32.600 0.006 0.000 1.664 52 M HN 0.637 nan 8.290 nan 0.000 0.459 53 F N 6.098 125.904 119.950 -0.240 0.000 2.541 53 F HA 0.137 4.664 4.527 -0.001 0.000 0.378 53 F C -0.283 175.452 175.800 -0.108 0.000 1.068 53 F CA -0.022 57.855 58.000 -0.204 0.000 1.199 53 F CB 0.397 39.200 39.000 -0.328 0.000 1.091 53 F HN 0.428 nan 8.300 nan 0.000 0.555 54 K N 5.169 125.210 120.400 -0.598 0.000 2.250 54 K HA 0.739 5.059 4.320 -0.001 0.000 0.280 54 K C 0.000 176.300 176.600 -0.500 0.000 1.098 54 K CA -0.291 55.768 56.287 -0.381 0.000 0.916 54 K CB 0.686 33.023 32.500 -0.271 0.000 1.209 54 K HN 0.846 nan 8.250 nan 0.000 0.461 55 G N 0.607 109.354 108.800 -0.088 0.000 2.320 55 G HA2 0.095 4.054 3.960 -0.001 0.000 0.297 55 G HA3 0.095 4.054 3.960 -0.001 0.000 0.297 55 G C -1.764 173.345 174.900 0.349 0.000 1.344 55 G CA -1.025 44.167 45.100 0.154 0.000 0.851 55 G HN 0.478 nan 8.290 nan 0.000 0.567 56 E N -0.371 120.002 120.200 0.289 0.000 2.200 56 E HA 0.554 4.904 4.350 -0.001 0.000 0.283 56 E C -0.857 175.848 176.600 0.176 0.000 1.015 56 E CA -0.531 55.986 56.400 0.195 0.000 0.819 56 E CB 1.483 31.252 29.700 0.116 0.000 1.081 56 E HN 0.356 nan 8.360 nan 0.000 0.397 57 V N 5.791 125.780 119.914 0.125 0.000 2.483 57 V HA 0.444 4.563 4.120 -0.001 0.000 0.297 57 V C -0.517 175.603 176.094 0.042 0.000 1.027 57 V CA -0.718 61.609 62.300 0.044 0.000 0.855 57 V CB 1.402 33.262 31.823 0.060 0.000 0.995 57 V HN 0.744 nan 8.190 nan 0.000 0.424 58 K N 2.893 123.299 120.400 0.009 0.000 2.575 58 K HA 0.777 5.096 4.320 -0.001 0.000 0.279 58 K C -1.835 174.761 176.600 -0.006 0.000 0.969 58 K CA -0.877 55.422 56.287 0.020 0.000 0.868 58 K CB 2.246 34.764 32.500 0.030 0.000 1.457 58 K HN 0.210 nan 8.250 nan 0.000 0.426 59 V N 0.996 120.912 119.914 0.005 0.000 2.686 59 V HA 0.366 4.486 4.120 -0.001 0.000 0.295 59 V C -0.399 175.685 176.094 -0.016 0.000 1.057 59 V CA 0.028 62.320 62.300 -0.014 0.000 1.012 59 V CB 1.057 32.880 31.823 0.000 0.000 1.006 59 V HN 0.915 nan 8.190 nan 0.000 0.477 60 E N 3.096 123.277 120.200 -0.031 0.000 2.531 60 E HA 0.201 4.550 4.350 -0.001 0.000 0.323 60 E C -1.444 175.134 176.600 -0.037 0.000 0.908 60 E CA -0.515 55.869 56.400 -0.026 0.000 0.792 60 E CB 0.808 30.495 29.700 -0.021 0.000 1.360 60 E HN 0.794 nan 8.360 nan 0.000 0.394 61 D N 3.461 123.842 120.400 -0.031 0.000 2.737 61 D HA -0.158 4.481 4.640 -0.001 0.000 0.243 61 D C 0.664 176.932 176.300 -0.053 0.000 1.109 61 D CA 1.443 55.421 54.000 -0.036 0.000 0.702 61 D CB -1.390 39.389 40.800 -0.035 0.000 1.068 61 D HN 1.054 nan 8.370 nan 0.000 0.432 62 G N -0.936 107.832 108.800 -0.053 0.000 2.269 62 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.277 62 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.277 62 G C 0.388 175.223 174.900 -0.109 0.000 1.008 62 G CA 1.131 46.188 45.100 -0.072 0.000 0.774 62 G HN 1.245 nan 8.290 nan 0.000 0.511 63 A N -1.257 121.502 122.820 -0.102 0.000 2.423 63 A HA 0.854 5.173 4.320 -0.001 0.000 0.304 63 A C -0.493 177.019 177.584 -0.120 0.000 1.104 63 A CA -0.688 51.270 52.037 -0.131 0.000 0.757 63 A CB 1.747 20.677 19.000 -0.117 0.000 1.313 63 A HN 1.273 nan 8.150 nan 0.000 0.423 64 L N 1.722 122.852 121.223 -0.156 0.000 2.276 64 L HA 0.630 4.970 4.340 -0.001 0.000 0.286 64 L C -0.883 175.901 176.870 -0.143 0.000 1.061 64 L CA 0.017 54.760 54.840 -0.161 0.000 0.807 64 L CB 1.383 43.297 42.059 -0.241 0.000 1.177 64 L HN 0.371 nan 8.230 nan 0.000 0.429 65 V N 6.210 126.058 119.914 -0.110 0.000 2.376 65 V HA 0.399 4.519 4.120 -0.001 0.000 0.287 65 V C -0.537 175.508 176.094 -0.082 0.000 1.015 65 V CA -0.663 61.588 62.300 -0.082 0.000 0.834 65 V CB 1.584 33.382 31.823 -0.042 0.000 1.001 65 V HN 0.488 nan 8.190 nan 0.000 0.428 66 V N 3.911 123.765 119.914 -0.101 0.000 2.313 66 V HA 0.435 4.555 4.120 -0.001 0.000 0.278 66 V C -0.018 176.099 176.094 0.038 0.000 1.017 66 V CA -0.598 61.655 62.300 -0.079 0.000 0.823 66 V CB 0.845 32.523 31.823 -0.243 0.000 1.010 66 V HN 0.951 nan 8.190 nan 0.000 0.443 67 D N 4.533 124.992 120.400 0.099 0.000 2.699 67 D HA -0.183 4.457 4.640 -0.001 0.000 0.239 67 D C 1.322 177.658 176.300 0.059 0.000 1.136 67 D CA 1.771 55.837 54.000 0.110 0.000 0.668 67 D CB -1.146 39.750 40.800 0.161 0.000 1.060 67 D HN 1.268 nan 8.370 nan 0.000 0.429 68 G N -0.735 108.086 108.800 0.034 0.000 2.640 68 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.226 68 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.226 68 G C 0.299 175.200 174.900 0.002 0.000 1.222 68 G CA 0.381 45.492 45.100 0.018 0.000 0.729 68 G HN 0.366 nan 8.290 nan 0.000 0.516 69 K N 1.774 122.176 120.400 0.002 0.000 2.504 69 K HA 0.132 4.451 4.320 -0.001 0.000 0.278 69 K C 0.367 176.942 176.600 -0.042 0.000 1.025 69 K CA 0.371 56.649 56.287 -0.016 0.000 1.093 69 K CB 0.804 33.293 32.500 -0.018 0.000 0.873 69 K HN 0.608 nan 8.250 nan 0.000 0.483 70 K N 3.998 124.375 120.400 -0.040 0.000 2.211 70 K HA 0.307 4.626 4.320 -0.001 0.000 0.275 70 K C -0.527 176.030 176.600 -0.071 0.000 1.024 70 K CA -0.414 55.839 56.287 -0.057 0.000 0.887 70 K CB 0.531 33.006 32.500 -0.042 0.000 1.084 70 K HN 0.474 nan 8.250 nan 0.000 0.463 71 I N 3.748 124.252 120.570 -0.109 0.000 2.411 71 I HA 0.115 4.285 4.170 -0.001 0.000 0.284 71 I C -0.067 175.944 176.117 -0.177 0.000 1.012 71 I CA -0.768 60.456 61.300 -0.126 0.000 1.119 71 I CB 2.030 39.934 38.000 -0.161 0.000 1.261 71 I HN 0.551 nan 8.210 nan 0.000 0.448 72 T N 5.705 120.150 114.554 -0.181 0.000 2.888 72 T HA 0.234 4.584 4.350 -0.001 0.000 0.301 72 T C 0.082 174.471 174.700 -0.518 0.000 1.001 72 T CA -0.089 61.806 62.100 -0.343 0.000 1.147 72 T CB 0.749 69.412 68.868 -0.341 0.000 0.931 72 T HN 0.219 nan 8.240 nan 0.000 0.541 73 V N 4.838 124.388 119.914 -0.607 0.000 2.495 73 V HA 0.611 4.730 4.120 -0.001 0.000 0.298 73 V C -0.548 175.135 176.094 -0.686 0.000 1.031 73 V CA -0.854 61.122 62.300 -0.540 0.000 0.871 73 V CB 1.066 32.697 31.823 -0.320 0.000 0.988 73 V HN 0.756 nan 8.190 nan 0.000 0.432 74 F N 2.123 121.997 119.950 -0.128 0.000 2.579 74 F HA 0.541 5.068 4.527 -0.001 0.000 0.324 74 F C 0.668 176.413 175.800 -0.091 0.000 1.058 74 F CA -0.732 57.185 58.000 -0.139 0.000 0.944 74 F CB 1.989 40.843 39.000 -0.244 0.000 1.245 74 F HN 0.372 nan 8.300 nan 0.000 0.477 75 N N -0.615 118.162 118.700 0.128 0.000 2.194 75 N HA 0.065 4.804 4.740 -0.001 0.000 0.231 75 N C -0.831 174.719 175.510 0.067 0.000 1.247 75 N CA -0.178 52.922 53.050 0.083 0.000 0.884 75 N CB 0.339 38.853 38.487 0.046 0.000 1.146 75 N HN 0.373 nan 8.380 nan 0.000 0.516 76 E N 0.352 120.577 120.200 0.042 0.000 2.537 76 E HA -0.152 4.198 4.350 -0.001 0.000 0.269 76 E C 0.785 177.419 176.600 0.056 0.000 1.038 76 E CA 0.441 56.841 56.400 0.000 0.000 0.977 76 E CB 0.548 30.196 29.700 -0.087 0.000 0.973 76 E HN 0.166 nan 8.360 nan 0.000 0.456 77 M N 0.911 120.537 119.600 0.043 0.000 2.461 77 M HA 0.048 4.527 4.480 -0.001 0.000 0.255 77 M C -0.384 175.981 176.300 0.108 0.000 1.137 77 M CA 0.906 56.272 55.300 0.110 0.000 1.086 77 M CB 0.600 33.241 32.600 0.067 0.000 1.356 77 M HN 0.148 nan 8.290 nan 0.000 0.487 78 K N -0.133 120.266 120.400 -0.001 0.000 2.471 78 K HA 0.358 4.678 4.320 -0.001 0.000 0.252 78 K C -2.503 173.966 176.600 -0.218 0.000 0.938 78 K CA -1.763 54.460 56.287 -0.106 0.000 0.796 78 K CB 1.699 34.141 32.500 -0.096 0.000 1.161 78 K HN -0.249 nan 8.250 nan 0.000 0.425 79 P HA -0.325 nan 4.420 nan 0.000 0.216 79 P C 1.109 178.177 177.300 -0.388 0.000 1.167 79 P CA 1.714 64.498 63.100 -0.527 0.000 0.933 79 P CB 0.196 31.370 31.700 -0.876 0.000 0.793 80 E N -0.382 119.634 120.200 -0.305 0.000 2.393 80 E HA -0.227 4.123 4.350 -0.001 0.000 0.201 80 E C 1.132 177.629 176.600 -0.172 0.000 1.025 80 E CA 1.475 57.764 56.400 -0.185 0.000 0.856 80 E CB -1.344 28.280 29.700 -0.127 0.000 0.771 80 E HN 0.360 nan 8.360 nan 0.000 0.526 81 N N 1.251 119.825 118.700 -0.209 0.000 2.148 81 N HA 0.072 4.812 4.740 -0.001 0.000 0.186 81 N C 0.643 175.952 175.510 -0.337 0.000 1.031 81 N CA 0.429 53.350 53.050 -0.215 0.000 0.848 81 N CB -0.268 38.112 38.487 -0.178 0.000 1.005 81 N HN 0.157 nan 8.380 nan 0.000 0.427 82 I N 2.548 122.836 120.570 -0.469 0.000 3.085 82 I HA -0.079 4.090 4.170 -0.001 0.000 0.302 82 I C -1.935 173.602 176.117 -0.967 0.000 1.234 82 I CA -0.545 60.213 61.300 -0.904 0.000 1.396 82 I CB 0.029 37.313 38.000 -1.193 0.000 1.385 82 I HN -0.041 nan 8.210 nan 0.000 0.533 83 P HA -0.013 nan 4.420 nan 0.000 0.238 83 P C 0.401 177.397 177.300 -0.506 0.000 1.714 83 P CA 0.107 62.831 63.100 -0.626 0.000 0.908 83 P CB -0.114 31.299 31.700 -0.479 0.000 1.893 84 W N 0.933 122.060 121.300 -0.288 0.000 2.290 84 W HA -0.321 4.339 4.660 -0.001 0.000 0.318 84 W C 2.586 179.100 176.519 -0.009 0.000 1.248 84 W CA 1.551 58.837 57.345 -0.099 0.000 1.263 84 W CB -1.405 28.023 29.460 -0.054 0.000 1.147 84 W HN 0.194 nan 8.180 nan 0.000 0.494 85 S N 0.395 116.215 115.700 0.200 0.000 2.387 85 S HA -0.266 4.204 4.470 -0.001 0.000 0.230 85 S C 1.712 176.386 174.600 0.124 0.000 1.035 85 S CA 1.495 59.777 58.200 0.137 0.000 1.014 85 S CB -0.557 62.693 63.200 0.085 0.000 0.836 85 S HN 0.238 nan 8.310 nan 0.000 0.466 86 K N 2.262 122.727 120.400 0.109 0.000 2.009 86 K HA 0.026 4.346 4.320 -0.001 0.000 0.210 86 K C 2.543 179.250 176.600 0.179 0.000 1.049 86 K CA 1.528 57.894 56.287 0.131 0.000 0.929 86 K CB -1.051 31.540 32.500 0.151 0.000 0.714 86 K HN 0.553 nan 8.250 nan 0.000 0.440 87 A N 0.106 123.095 122.820 0.281 0.000 2.066 87 A HA 0.127 4.447 4.320 -0.001 0.000 0.218 87 A C 1.485 179.182 177.584 0.188 0.000 1.157 87 A CA 1.520 53.711 52.037 0.256 0.000 0.670 87 A CB -0.284 18.949 19.000 0.389 0.000 0.804 87 A HN 0.473 nan 8.150 nan 0.000 0.453 88 G N -2.298 106.616 108.800 0.190 0.000 2.131 88 G HA2 0.174 4.134 3.960 -0.001 0.000 0.201 88 G HA3 0.174 4.134 3.960 -0.001 0.000 0.201 88 G C 0.208 175.192 174.900 0.140 0.000 1.000 88 G CA 0.138 45.320 45.100 0.137 0.000 0.680 88 G HN 1.523 nan 8.290 nan 0.000 0.514 89 A N -0.070 122.870 122.820 0.199 0.000 2.350 89 A HA 0.718 5.037 4.320 -0.001 0.000 0.293 89 A C 0.995 178.584 177.584 0.008 0.000 1.231 89 A CA 0.646 52.756 52.037 0.122 0.000 0.883 89 A CB 0.288 19.421 19.000 0.222 0.000 1.133 89 A HN 0.483 nan 8.150 nan 0.000 0.533 90 E N 1.541 121.738 120.200 -0.005 0.000 2.132 90 E HA 0.019 4.369 4.350 -0.001 0.000 0.193 90 E C -0.721 175.708 176.600 -0.285 0.000 0.951 90 E CA 0.687 57.033 56.400 -0.091 0.000 0.843 90 E CB 0.078 29.789 29.700 0.017 0.000 0.807 90 E HN 0.793 nan 8.360 nan 0.000 0.467 91 Y N 1.266 121.454 120.300 -0.187 0.000 2.367 91 Y HA 0.203 4.753 4.550 -0.001 0.000 0.342 91 Y C 0.042 175.727 175.900 -0.359 0.000 0.979 91 Y CA -0.613 57.350 58.100 -0.228 0.000 1.161 91 Y CB 0.679 39.044 38.460 -0.159 0.000 1.155 91 Y HN -0.061 nan 8.280 nan 0.000 0.503 92 I N 4.644 124.977 120.570 -0.395 0.000 2.336 92 I HA 0.214 4.383 4.170 -0.001 0.000 0.292 92 I C -0.284 175.614 176.117 -0.366 0.000 0.991 92 I CA -1.029 59.912 61.300 -0.600 0.000 1.227 92 I CB 1.337 38.706 38.000 -1.050 0.000 1.366 92 I HN 0.213 nan 8.210 nan 0.000 0.466 93 V N 5.817 125.568 119.914 -0.271 0.000 2.353 93 V HA 0.129 4.248 4.120 -0.001 0.000 0.264 93 V C 0.507 176.551 176.094 -0.083 0.000 1.049 93 V CA -0.588 61.639 62.300 -0.121 0.000 0.896 93 V CB 0.872 32.666 31.823 -0.049 0.000 1.025 93 V HN 0.670 nan 8.190 nan 0.000 0.475 94 E N 4.398 124.568 120.200 -0.050 0.000 1.865 94 E HA 0.166 4.515 4.350 -0.001 0.000 0.269 94 E C 0.549 177.215 176.600 0.110 0.000 1.177 94 E CA -0.080 56.358 56.400 0.063 0.000 0.932 94 E CB 0.314 30.084 29.700 0.117 0.000 1.066 94 E HN 0.662 nan 8.360 nan 0.000 0.405 95 S N 1.714 117.489 115.700 0.126 0.000 2.499 95 S HA 0.099 4.569 4.470 -0.001 0.000 0.238 95 S C 0.822 175.475 174.600 0.088 0.000 1.205 95 S CA -0.038 58.227 58.200 0.107 0.000 1.203 95 S CB 0.063 63.330 63.200 0.111 0.000 0.954 95 S HN 0.432 nan 8.310 nan 0.000 0.484 96 T N -3.026 111.566 114.554 0.064 0.000 3.023 96 T HA 0.454 4.804 4.350 -0.001 0.000 0.249 96 T C 1.682 176.310 174.700 -0.119 0.000 1.050 96 T CA 0.769 62.860 62.100 -0.016 0.000 1.088 96 T CB -0.418 68.427 68.868 -0.038 0.000 0.946 96 T HN 1.418 nan 8.240 nan 0.000 0.480 97 G N 0.444 109.175 108.800 -0.114 0.000 2.136 97 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.242 97 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.242 97 G C 0.645 175.410 174.900 -0.225 0.000 0.989 97 G CA 0.267 45.293 45.100 -0.124 0.000 0.682 97 G HN 0.742 nan 8.290 nan 0.000 0.522 98 V N -1.179 118.457 119.914 -0.463 0.000 3.612 98 V HA 0.387 4.506 4.120 -0.001 0.000 0.268 98 V C 0.485 176.161 176.094 -0.697 0.000 1.365 98 V CA 0.706 62.595 62.300 -0.685 0.000 1.044 98 V CB 0.002 31.214 31.823 -1.018 0.000 0.820 98 V HN 0.272 nan 8.190 nan 0.000 0.444 99 F N 1.033 121.030 119.950 0.079 0.000 2.530 99 F HA 0.342 4.869 4.527 -0.001 0.000 0.318 99 F C 1.590 177.444 175.800 0.090 0.000 1.356 99 F CA -0.515 57.536 58.000 0.084 0.000 1.135 99 F CB -0.166 38.894 39.000 0.100 0.000 1.315 99 F HN 0.029 nan 8.300 nan 0.000 0.549 100 T N -3.667 110.970 114.554 0.137 0.000 3.067 100 T HA 0.000 4.350 4.350 -0.001 0.000 0.261 100 T C 0.983 175.755 174.700 0.121 0.000 1.110 100 T CA 0.745 62.911 62.100 0.111 0.000 1.113 100 T CB -0.451 68.450 68.868 0.055 0.000 0.917 100 T HN 0.342 nan 8.240 nan 0.000 0.499 101 T N -0.486 114.147 114.554 0.132 0.000 2.899 101 T HA 0.507 4.856 4.350 -0.001 0.000 0.284 101 T C 1.462 176.244 174.700 0.137 0.000 1.004 101 T CA -0.867 61.303 62.100 0.116 0.000 1.043 101 T CB 0.760 69.688 68.868 0.100 0.000 1.013 101 T HN 0.152 nan 8.240 nan 0.000 0.518 102 I N 0.366 121.010 120.570 0.123 0.000 2.315 102 I HA -0.175 3.994 4.170 -0.001 0.000 0.251 102 I C 2.711 178.919 176.117 0.152 0.000 1.125 102 I CA 1.661 63.047 61.300 0.143 0.000 1.392 102 I CB -0.451 37.620 38.000 0.119 0.000 1.065 102 I HN 0.879 nan 8.210 nan 0.000 0.424 103 E N 1.808 122.081 120.200 0.121 0.000 1.999 103 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 103 E C 2.183 178.853 176.600 0.117 0.000 0.995 103 E CA 1.325 57.789 56.400 0.108 0.000 0.825 103 E CB 0.044 29.793 29.700 0.082 0.000 0.777 103 E HN 0.346 nan 8.360 nan 0.000 0.459 104 K N 0.073 120.548 120.400 0.125 0.000 2.089 104 K HA -0.196 4.123 4.320 -0.001 0.000 0.210 104 K C 2.087 178.756 176.600 0.116 0.000 1.048 104 K CA 1.304 57.668 56.287 0.129 0.000 0.926 104 K CB -0.232 32.423 32.500 0.258 0.000 0.714 104 K HN 0.185 nan 8.250 nan 0.000 0.448 105 A N 0.841 123.776 122.820 0.190 0.000 2.066 105 A HA -0.051 4.269 4.320 -0.001 0.000 0.218 105 A C 1.991 179.665 177.584 0.150 0.000 1.157 105 A CA 1.158 53.323 52.037 0.214 0.000 0.670 105 A CB -0.193 18.936 19.000 0.215 0.000 0.804 105 A HN 0.146 nan 8.150 nan 0.000 0.453 106 S N -0.033 115.793 115.700 0.210 0.000 2.515 106 S HA 0.089 4.558 4.470 -0.001 0.000 0.231 106 S C 2.125 176.896 174.600 0.286 0.000 0.987 106 S CA 0.678 59.137 58.200 0.431 0.000 0.936 106 S CB -0.272 63.196 63.200 0.446 0.000 0.766 106 S HN 0.767 nan 8.310 nan 0.000 0.528 107 A N 2.153 124.997 122.820 0.041 0.000 1.892 107 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 107 A C 1.732 179.264 177.584 -0.088 0.000 1.188 107 A CA 1.597 53.583 52.037 -0.085 0.000 0.631 107 A CB -1.038 17.787 19.000 -0.292 0.000 0.822 107 A HN 0.564 nan 8.150 nan 0.000 0.447 108 H N -1.841 117.188 119.070 -0.068 0.000 2.518 108 H HA -0.159 4.396 4.556 -0.001 0.000 0.294 108 H C 1.667 176.938 175.328 -0.094 0.000 1.083 108 H CA 1.510 57.539 56.048 -0.032 0.000 1.264 108 H CB -0.324 29.334 29.762 -0.172 0.000 1.370 108 H HN 0.606 nan 8.280 nan 0.000 0.560 109 F N 1.276 121.308 119.950 0.137 0.000 2.234 109 F HA -0.095 4.431 4.527 -0.001 0.000 0.299 109 F C 2.344 178.180 175.800 0.060 0.000 1.087 109 F CA 0.755 58.800 58.000 0.076 0.000 1.340 109 F CB -0.059 38.963 39.000 0.036 0.000 1.031 109 F HN 0.030 nan 8.300 nan 0.000 0.500 110 K N -0.116 120.402 120.400 0.197 0.000 2.009 110 K HA -0.135 4.184 4.320 -0.001 0.000 0.210 110 K C 2.396 179.046 176.600 0.083 0.000 1.049 110 K CA 1.433 57.781 56.287 0.101 0.000 0.929 110 K CB -1.173 31.346 32.500 0.032 0.000 0.714 110 K HN 0.352 nan 8.250 nan 0.000 0.440 111 G N 0.443 109.297 108.800 0.089 0.000 2.537 111 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.220 111 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.220 111 G C 0.852 175.838 174.900 0.142 0.000 1.111 111 G CA 0.914 46.059 45.100 0.075 0.000 0.748 111 G HN 0.512 nan 8.290 nan 0.000 0.564 112 G N -1.868 107.029 108.800 0.162 0.000 2.141 112 G HA2 0.232 4.192 3.960 -0.001 0.000 0.195 112 G HA3 0.232 4.192 3.960 -0.001 0.000 0.195 112 G C 0.181 175.157 174.900 0.126 0.000 1.012 112 G CA 0.076 45.259 45.100 0.139 0.000 0.696 112 G HN 1.327 nan 8.290 nan 0.000 0.508 113 A N 0.150 123.030 122.820 0.101 0.000 2.301 113 A HA 0.745 5.065 4.320 -0.001 0.000 0.298 113 A C 1.379 178.940 177.584 -0.038 0.000 1.185 113 A CA 0.149 52.132 52.037 -0.090 0.000 0.830 113 A CB 0.635 19.442 19.000 -0.321 0.000 1.112 113 A HN 0.170 nan 8.150 nan 0.000 0.508 114 K N 1.285 121.608 120.400 -0.129 0.000 1.991 114 K HA 0.015 4.335 4.320 -0.001 0.000 0.207 114 K C 0.138 176.705 176.600 -0.055 0.000 1.045 114 K CA 1.257 57.492 56.287 -0.087 0.000 0.937 114 K CB -0.247 32.086 32.500 -0.278 0.000 0.720 114 K HN 0.557 nan 8.250 nan 0.000 0.438 115 K N -0.094 120.071 120.400 -0.392 0.000 2.385 115 K HA 0.437 4.757 4.320 -0.001 0.000 0.248 115 K C -1.305 175.112 176.600 -0.305 0.000 0.955 115 K CA -0.600 55.529 56.287 -0.263 0.000 0.816 115 K CB 2.690 34.995 32.500 -0.323 0.000 1.250 115 K HN -0.240 nan 8.250 nan 0.000 0.434 116 V N 3.013 122.826 119.914 -0.168 0.000 2.588 116 V HA 0.523 4.643 4.120 -0.001 0.000 0.304 116 V C -1.055 175.016 176.094 -0.038 0.000 1.042 116 V CA -0.826 61.361 62.300 -0.188 0.000 0.877 116 V CB 1.687 33.379 31.823 -0.219 0.000 0.996 116 V HN 0.540 nan 8.190 nan 0.000 0.425 117 I N 5.644 126.185 120.570 -0.048 0.000 2.382 117 I HA 0.400 4.569 4.170 -0.001 0.000 0.285 117 I C -0.289 175.847 176.117 0.033 0.000 1.007 117 I CA -0.268 61.038 61.300 0.011 0.000 1.142 117 I CB 1.437 39.428 38.000 -0.015 0.000 1.289 117 I HN 0.297 nan 8.210 nan 0.000 0.453 118 I N 5.085 125.705 120.570 0.084 0.000 2.436 118 I HA 0.053 4.223 4.170 -0.001 0.000 0.289 118 I C 1.317 177.516 176.117 0.137 0.000 1.083 118 I CA 0.122 61.487 61.300 0.108 0.000 1.372 118 I CB 0.606 38.679 38.000 0.122 0.000 1.408 118 I HN 0.679 nan 8.210 nan 0.000 0.516 119 S N 4.890 120.681 115.700 0.152 0.000 2.871 119 S HA 0.543 5.012 4.470 -0.001 0.000 0.254 119 S C 0.314 175.074 174.600 0.267 0.000 1.088 119 S CA -0.124 58.241 58.200 0.274 0.000 1.166 119 S CB -0.383 62.975 63.200 0.264 0.000 0.826 119 S HN 0.791 nan 8.310 nan 0.000 0.471 120 A N 0.734 123.668 122.820 0.189 0.000 2.586 120 A HA 0.778 5.098 4.320 -0.001 0.000 0.290 120 A C -3.340 174.300 177.584 0.093 0.000 1.086 120 A CA -1.683 50.408 52.037 0.090 0.000 0.665 120 A CB 0.217 19.235 19.000 0.031 0.000 1.279 120 A HN 0.302 nan 8.150 nan 0.000 0.423 121 P HA 0.321 nan 4.420 nan 0.000 0.269 121 P C -0.334 176.994 177.300 0.048 0.000 1.209 121 P CA 0.188 63.317 63.100 0.048 0.000 0.776 121 P CB 1.023 32.733 31.700 0.018 0.000 0.876 122 S N 1.102 116.832 115.700 0.050 0.000 2.568 122 S HA 0.610 5.079 4.470 -0.001 0.000 0.302 122 S C 0.927 175.548 174.600 0.036 0.000 1.082 122 S CA -0.280 57.953 58.200 0.054 0.000 1.009 122 S CB 0.994 64.240 63.200 0.076 0.000 1.069 122 S HN 0.342 nan 8.310 nan 0.000 0.500 123 A N 2.048 124.890 122.820 0.037 0.000 2.072 123 A HA 0.130 4.450 4.320 -0.001 0.000 0.216 123 A C 1.037 178.636 177.584 0.026 0.000 1.156 123 A CA 1.401 53.453 52.037 0.026 0.000 0.701 123 A CB -0.290 18.726 19.000 0.026 0.000 0.816 123 A HN 0.898 nan 8.150 nan 0.000 0.458 124 D N -2.275 118.149 120.400 0.040 0.000 2.460 124 D HA 0.317 4.956 4.640 -0.001 0.000 0.263 124 D C 0.397 176.728 176.300 0.051 0.000 1.209 124 D CA 0.487 54.510 54.000 0.039 0.000 0.818 124 D CB -0.674 40.152 40.800 0.043 0.000 1.239 124 D HN 0.249 nan 8.370 nan 0.000 0.530 125 A N 2.012 124.874 122.820 0.069 0.000 2.363 125 A HA 0.565 4.885 4.320 -0.001 0.000 0.270 125 A C -2.268 175.358 177.584 0.070 0.000 1.121 125 A CA -1.195 50.900 52.037 0.096 0.000 0.800 125 A CB 0.139 19.216 19.000 0.128 0.000 1.052 125 A HN 0.009 nan 8.150 nan 0.000 0.493 126 P HA 0.017 nan 4.420 nan 0.000 0.261 126 P C -0.555 176.663 177.300 -0.136 0.000 1.183 126 P CA 0.802 63.876 63.100 -0.043 0.000 0.761 126 P CB 0.263 31.989 31.700 0.043 0.000 0.785 127 M N 3.671 123.099 119.600 -0.287 0.000 2.233 127 M HA 0.396 4.876 4.480 -0.001 0.000 0.355 127 M C -0.191 175.802 176.300 -0.511 0.000 1.191 127 M CA -0.123 55.044 55.300 -0.222 0.000 1.101 127 M CB 0.513 33.053 32.600 -0.100 0.000 1.592 127 M HN 0.205 nan 8.290 nan 0.000 0.461 128 F N 1.050 121.022 119.950 0.037 0.000 2.577 128 F HA 0.690 5.217 4.527 -0.001 0.000 0.318 128 F C -0.373 175.421 175.800 -0.010 0.000 1.065 128 F CA -0.933 57.075 58.000 0.014 0.000 0.929 128 F CB 1.890 40.892 39.000 0.003 0.000 1.237 128 F HN 0.121 nan 8.300 nan 0.000 0.468 129 V N 1.534 121.544 119.914 0.160 0.000 2.488 129 V HA 0.182 4.302 4.120 -0.001 0.000 0.293 129 V C -0.616 175.502 176.094 0.039 0.000 1.027 129 V CA -1.177 61.165 62.300 0.069 0.000 0.862 129 V CB 1.368 33.212 31.823 0.034 0.000 1.008 129 V HN 0.912 nan 8.190 nan 0.000 0.428 130 C N 4.283 123.579 119.300 -0.007 0.000 2.465 130 C HA 0.385 4.845 4.460 -0.001 0.000 0.402 130 C C 1.824 176.793 174.990 -0.035 0.000 1.448 130 C CA 1.497 60.483 59.018 -0.053 0.000 1.589 130 C CB -0.895 26.800 27.740 -0.074 0.000 2.535 130 C HN 1.467 nan 8.230 nan 0.000 0.600 131 G N 2.253 111.023 108.800 -0.050 0.000 2.225 131 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.254 131 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.254 131 G C 0.421 175.314 174.900 -0.012 0.000 0.988 131 G CA 0.452 45.534 45.100 -0.030 0.000 0.625 131 G HN 0.661 nan 8.290 nan 0.000 0.527 132 V N 0.649 120.563 119.914 0.001 0.000 2.911 132 V HA 0.222 4.341 4.120 -0.001 0.000 0.237 132 V C 1.448 177.561 176.094 0.031 0.000 1.156 132 V CA 1.750 64.058 62.300 0.014 0.000 1.180 132 V CB 0.291 32.123 31.823 0.014 0.000 0.932 132 V HN 0.723 nan 8.190 nan 0.000 0.483 133 N N -0.701 118.038 118.700 0.064 0.000 2.390 133 N HA 0.153 4.892 4.740 -0.001 0.000 0.259 133 N C 0.814 176.463 175.510 0.232 0.000 1.395 133 N CA -0.097 53.020 53.050 0.112 0.000 0.852 133 N CB -0.339 38.191 38.487 0.071 0.000 1.371 133 N HN 0.331 nan 8.380 nan 0.000 0.491 134 L N 0.644 121.931 121.223 0.107 0.000 2.265 134 L HA -0.137 4.203 4.340 -0.001 0.000 0.215 134 L C 1.506 178.432 176.870 0.094 0.000 1.117 134 L CA 1.568 56.395 54.840 -0.022 0.000 0.782 134 L CB -0.264 41.477 42.059 -0.529 0.000 0.914 134 L HN 0.256 nan 8.230 nan 0.000 0.441 135 E N 0.138 120.402 120.200 0.107 0.000 2.463 135 E HA -0.186 4.164 4.350 -0.001 0.000 0.201 135 E C 1.449 178.168 176.600 0.197 0.000 1.045 135 E CA 0.841 57.330 56.400 0.148 0.000 0.872 135 E CB -0.246 29.509 29.700 0.090 0.000 0.797 135 E HN 0.360 nan 8.360 nan 0.000 0.538 136 K N -0.266 120.304 120.400 0.284 0.000 2.374 136 K HA 0.057 4.377 4.320 -0.001 0.000 0.196 136 K C -0.395 176.459 176.600 0.423 0.000 1.023 136 K CA -0.291 56.177 56.287 0.301 0.000 1.103 136 K CB 0.172 32.827 32.500 0.259 0.000 0.848 136 K HN 0.179 nan 8.250 nan 0.000 0.528 137 Y N 2.177 122.655 120.300 0.298 0.000 2.335 137 Y HA 0.082 4.631 4.550 -0.001 0.000 0.331 137 Y C -0.197 175.748 175.900 0.075 0.000 1.094 137 Y CA -0.782 57.374 58.100 0.094 0.000 1.253 137 Y CB 0.702 38.962 38.460 -0.334 0.000 1.203 137 Y HN -0.079 nan 8.280 nan 0.000 0.508 138 S N 5.045 120.256 115.700 -0.815 0.000 2.542 138 S HA 0.299 4.768 4.470 -0.001 0.000 0.293 138 S C 0.448 174.504 174.600 -0.906 0.000 1.089 138 S CA -0.776 57.041 58.200 -0.637 0.000 0.961 138 S CB 1.898 64.946 63.200 -0.252 0.000 1.062 138 S HN 0.839 nan 8.310 nan 0.000 0.483 139 K N 1.326 121.432 120.400 -0.490 0.000 2.160 139 K HA -0.234 4.086 4.320 -0.001 0.000 0.206 139 K C 1.044 177.557 176.600 -0.144 0.000 1.047 139 K CA 2.005 58.151 56.287 -0.235 0.000 0.930 139 K CB -0.776 31.681 32.500 -0.070 0.000 0.720 139 K HN 0.796 nan 8.250 nan 0.000 0.450 140 D N 1.151 121.463 120.400 -0.147 0.000 2.384 140 D HA -0.156 4.483 4.640 -0.001 0.000 0.222 140 D C 0.363 176.635 176.300 -0.046 0.000 0.976 140 D CA 0.527 54.480 54.000 -0.078 0.000 0.915 140 D CB -0.179 40.580 40.800 -0.068 0.000 0.896 140 D HN 0.361 nan 8.370 nan 0.000 0.523 141 M N 0.642 120.206 119.600 -0.060 0.000 2.120 141 M HA 0.154 4.634 4.480 -0.001 0.000 0.354 141 M C 1.075 177.470 176.300 0.158 0.000 1.287 141 M CA -0.412 54.929 55.300 0.068 0.000 1.103 141 M CB 1.704 34.380 32.600 0.128 0.000 1.623 141 M HN -0.313 nan 8.290 nan 0.000 0.471 142 K N 1.943 122.441 120.400 0.163 0.000 2.242 142 K HA 0.230 4.549 4.320 -0.001 0.000 0.200 142 K C -0.007 176.796 176.600 0.339 0.000 1.050 142 K CA 0.721 57.161 56.287 0.255 0.000 0.981 142 K CB 0.604 33.216 32.500 0.186 0.000 0.795 142 K HN 0.456 nan 8.250 nan 0.000 0.477 143 V N 2.541 122.627 119.914 0.285 0.000 2.483 143 V HA 0.301 4.421 4.120 -0.001 0.000 0.297 143 V C -0.418 175.816 176.094 0.234 0.000 1.027 143 V CA -1.042 61.402 62.300 0.240 0.000 0.855 143 V CB 1.840 33.812 31.823 0.249 0.000 0.995 143 V HN 0.016 nan 8.190 nan 0.000 0.424 144 V N 1.879 121.925 119.914 0.220 0.000 3.001 144 V HA 0.921 5.040 4.120 -0.001 0.000 0.314 144 V C -0.344 175.881 176.094 0.219 0.000 1.099 144 V CA -0.521 61.950 62.300 0.284 0.000 0.989 144 V CB 2.214 34.245 31.823 0.347 0.000 1.040 144 V HN 0.766 nan 8.190 nan 0.000 0.434 145 S N 1.232 117.078 115.700 0.243 0.000 2.578 145 S HA 0.460 4.929 4.470 -0.001 0.000 0.301 145 S C 0.241 174.964 174.600 0.206 0.000 1.091 145 S CA -0.533 57.775 58.200 0.181 0.000 1.032 145 S CB 1.402 64.680 63.200 0.130 0.000 1.064 145 S HN 1.024 nan 8.310 nan 0.000 0.508 146 N N 1.843 120.647 118.700 0.174 0.000 2.238 146 N HA 0.339 5.079 4.740 -0.001 0.000 0.222 146 N C 0.430 176.071 175.510 0.219 0.000 1.133 146 N CA 0.414 53.547 53.050 0.140 0.000 0.854 146 N CB 0.114 38.588 38.487 -0.021 0.000 1.041 146 N HN 0.891 nan 8.380 nan 0.000 0.510 147 A N 0.487 123.422 122.820 0.193 0.000 6.219 147 A HA -0.235 4.085 4.320 -0.001 0.000 0.263 147 A C 0.244 177.964 177.584 0.226 0.000 2.100 147 A CA 0.730 52.864 52.037 0.161 0.000 0.709 147 A CB -1.814 17.255 19.000 0.115 0.000 1.081 147 A HN 0.579 nan 8.150 nan 0.000 0.372 148 S N -1.666 114.106 115.700 0.120 0.000 2.747 148 S HA 0.533 5.002 4.470 -0.001 0.000 0.300 148 S C 1.501 176.106 174.600 0.008 0.000 1.121 148 S CA 0.234 58.424 58.200 -0.017 0.000 0.995 148 S CB 0.861 64.040 63.200 -0.036 0.000 1.113 148 S HN 2.351 nan 8.310 nan 0.000 0.547 149 C N -0.061 119.144 119.300 -0.159 0.000 2.413 149 C HA -0.027 4.433 4.460 -0.001 0.000 0.276 149 C C 2.598 177.596 174.990 0.014 0.000 1.236 149 C CA 1.337 60.385 59.018 0.050 0.000 1.735 149 C CB -2.339 25.486 27.740 0.141 0.000 2.031 149 C HN 0.903 nan 8.230 nan 0.000 0.474 150 T N 1.323 115.885 114.554 0.012 0.000 2.746 150 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 150 T C 1.855 176.433 174.700 -0.203 0.000 1.039 150 T CA 2.343 64.330 62.100 -0.187 0.000 1.142 150 T CB -0.707 68.192 68.868 0.051 0.000 0.866 150 T HN 0.711 nan 8.240 nan 0.000 0.444 151 T N 2.368 116.879 114.554 -0.073 0.000 2.833 151 T HA -0.082 4.268 4.350 -0.001 0.000 0.269 151 T C 1.933 176.601 174.700 -0.054 0.000 1.054 151 T CA 0.766 62.836 62.100 -0.050 0.000 1.135 151 T CB -0.295 68.571 68.868 -0.003 0.000 0.869 151 T HN 0.379 nan 8.240 nan 0.000 0.466 152 N N 0.314 118.999 118.700 -0.026 0.000 2.309 152 N HA -0.074 4.665 4.740 -0.001 0.000 0.182 152 N C 2.084 177.542 175.510 -0.088 0.000 1.018 152 N CA 0.762 53.808 53.050 -0.005 0.000 0.876 152 N CB -0.208 38.343 38.487 0.107 0.000 0.972 152 N HN 0.413 nan 8.380 nan 0.000 0.434 153 C N 0.329 119.475 119.300 -0.257 0.000 2.505 153 C HA 0.181 4.641 4.460 -0.001 0.000 0.279 153 C C 2.619 177.501 174.990 -0.181 0.000 1.316 153 C CA -0.171 58.657 59.018 -0.318 0.000 1.720 153 C CB -1.118 26.100 27.740 -0.869 0.000 2.050 153 C HN 0.350 nan 8.230 nan 0.000 0.493 154 L N 1.236 122.351 121.223 -0.179 0.000 2.005 154 L HA 0.017 4.356 4.340 -0.001 0.000 0.207 154 L C 2.961 179.806 176.870 -0.042 0.000 1.072 154 L CA 1.889 56.674 54.840 -0.092 0.000 0.744 154 L CB -0.923 41.084 42.059 -0.086 0.000 0.895 154 L HN 0.450 nan 8.230 nan 0.000 0.433 155 A N 0.694 123.490 122.820 -0.041 0.000 1.884 155 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 155 A C -0.159 177.425 177.584 -0.001 0.000 1.197 155 A CA 2.294 54.321 52.037 -0.018 0.000 0.637 155 A CB -2.063 16.927 19.000 -0.015 0.000 0.827 155 A HN 0.366 nan 8.150 nan 0.000 0.450 156 P HA -0.135 nan 4.420 nan 0.000 0.214 156 P C 1.679 178.995 177.300 0.027 0.000 1.163 156 P CA 1.655 64.763 63.100 0.014 0.000 0.889 156 P CB -0.194 31.517 31.700 0.019 0.000 0.790 157 V N -0.018 119.920 119.914 0.040 0.000 2.332 157 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 157 V C 2.457 178.592 176.094 0.068 0.000 1.055 157 V CA 2.315 64.659 62.300 0.072 0.000 1.038 157 V CB -1.775 30.110 31.823 0.103 0.000 0.651 157 V HN 0.112 nan 8.190 nan 0.000 0.450 158 A N -0.390 122.459 122.820 0.048 0.000 1.930 158 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 158 A C 2.345 179.976 177.584 0.078 0.000 1.175 158 A CA 2.029 54.099 52.037 0.054 0.000 0.627 158 A CB -0.454 18.555 19.000 0.015 0.000 0.815 158 A HN 0.533 nan 8.150 nan 0.000 0.443 159 K N -0.084 120.349 120.400 0.055 0.000 2.009 159 K HA -0.125 4.195 4.320 -0.001 0.000 0.210 159 K C 1.850 178.478 176.600 0.047 0.000 1.049 159 K CA 1.872 58.196 56.287 0.061 0.000 0.929 159 K CB -0.358 32.160 32.500 0.029 0.000 0.714 159 K HN 0.219 nan 8.250 nan 0.000 0.440 160 V N 1.948 121.874 119.914 0.020 0.000 2.287 160 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 160 V C 2.439 178.530 176.094 -0.006 0.000 1.053 160 V CA 1.752 64.040 62.300 -0.021 0.000 1.027 160 V CB -0.413 31.391 31.823 -0.032 0.000 0.646 160 V HN 0.335 nan 8.190 nan 0.000 0.447 161 L N -0.779 120.501 121.223 0.094 0.000 2.046 161 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 161 L C 2.637 179.617 176.870 0.184 0.000 1.077 161 L CA 1.976 56.945 54.840 0.214 0.000 0.747 161 L CB -0.727 41.470 42.059 0.230 0.000 0.896 161 L HN 0.437 nan 8.230 nan 0.000 0.432 162 H N 0.276 119.369 119.070 0.038 0.000 2.357 162 H HA -0.147 4.409 4.556 -0.001 0.000 0.301 162 H C 2.130 177.432 175.328 -0.044 0.000 1.082 162 H CA 1.751 57.809 56.048 0.017 0.000 1.342 162 H CB 0.139 29.908 29.762 0.012 0.000 1.389 162 H HN 0.269 nan 8.280 nan 0.000 0.511 163 E N -0.527 119.579 120.200 -0.158 0.000 2.153 163 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 163 E C 1.758 178.165 176.600 -0.322 0.000 0.988 163 E CA 0.929 57.181 56.400 -0.247 0.000 0.811 163 E CB 0.119 29.728 29.700 -0.151 0.000 0.746 163 E HN 0.563 nan 8.360 nan 0.000 0.466 164 N N -0.727 117.708 118.700 -0.441 0.000 2.368 164 N HA 0.005 4.744 4.740 -0.001 0.000 0.178 164 N C 0.963 175.930 175.510 -0.905 0.000 1.021 164 N CA 0.859 53.422 53.050 -0.811 0.000 0.875 164 N CB 0.298 38.006 38.487 -1.299 0.000 1.020 164 N HN 0.135 nan 8.380 nan 0.000 0.433 165 F N 0.340 120.267 119.950 -0.038 0.000 2.746 165 F HA 0.308 4.835 4.527 -0.000 0.000 0.320 165 F C -0.190 175.612 175.800 0.004 0.000 1.097 165 F CA -0.447 57.547 58.000 -0.011 0.000 1.195 165 F CB 0.436 39.446 39.000 0.017 0.000 1.056 165 F HN -0.164 nan 8.300 nan 0.000 0.562 166 E N 2.034 122.282 120.200 0.081 0.000 7.494 166 E HA -0.187 4.162 4.350 -0.001 0.000 0.356 166 E C -0.949 175.832 176.600 0.301 0.000 0.670 166 E CA -0.098 56.374 56.400 0.120 0.000 1.219 166 E CB -0.338 29.397 29.700 0.057 0.000 0.933 166 E HN 0.364 nan 8.360 nan 0.000 0.264 167 I N 6.191 127.058 120.570 0.495 0.000 2.337 167 I HA 0.047 4.217 4.170 -0.001 0.000 0.291 167 I C 1.518 177.728 176.117 0.154 0.000 1.046 167 I CA -0.526 60.918 61.300 0.240 0.000 1.324 167 I CB 1.100 39.173 38.000 0.120 0.000 1.409 167 I HN 0.453 nan 8.210 nan 0.000 0.494 168 V N 5.934 125.925 119.914 0.129 0.000 2.331 168 V HA -0.043 4.076 4.120 -0.001 0.000 0.242 168 V C 0.498 176.630 176.094 0.064 0.000 1.034 168 V CA 1.305 63.661 62.300 0.094 0.000 1.027 168 V CB -0.427 31.452 31.823 0.093 0.000 0.667 168 V HN 0.900 nan 8.190 nan 0.000 0.457 169 E N -1.402 118.844 120.200 0.076 0.000 2.380 169 E HA 0.601 4.950 4.350 -0.001 0.000 0.281 169 E C -0.622 176.023 176.600 0.076 0.000 0.999 169 E CA -0.518 55.918 56.400 0.060 0.000 0.800 169 E CB 1.760 31.495 29.700 0.058 0.000 1.228 169 E HN 0.182 nan 8.360 nan 0.000 0.436 170 G N 1.271 110.100 108.800 0.048 0.000 2.690 170 G HA2 0.639 4.599 3.960 -0.001 0.000 0.293 170 G HA3 0.639 4.599 3.960 -0.001 0.000 0.293 170 G C -1.519 173.397 174.900 0.025 0.000 1.399 170 G CA -0.869 44.256 45.100 0.042 0.000 0.890 170 G HN 0.348 nan 8.290 nan 0.000 0.485 171 L N 1.581 122.815 121.223 0.019 0.000 2.385 171 L HA 0.614 4.953 4.340 -0.001 0.000 0.273 171 L C -0.185 176.680 176.870 -0.008 0.000 0.990 171 L CA -0.693 54.152 54.840 0.009 0.000 0.821 171 L CB 2.343 44.417 42.059 0.025 0.000 1.279 171 L HN 0.476 nan 8.230 nan 0.000 0.412 172 M N 2.530 122.122 119.600 -0.014 0.000 2.436 172 M HA 0.554 5.034 4.480 -0.001 0.000 0.331 172 M C -1.333 174.958 176.300 -0.016 0.000 1.135 172 M CA -0.051 55.238 55.300 -0.018 0.000 0.987 172 M CB 2.067 34.654 32.600 -0.021 0.000 1.687 172 M HN 0.513 nan 8.290 nan 0.000 0.445 173 T N 2.352 116.905 114.554 -0.002 0.000 2.848 173 T HA 0.391 4.741 4.350 -0.001 0.000 0.285 173 T C -0.843 173.883 174.700 0.043 0.000 0.995 173 T CA -0.402 61.710 62.100 0.020 0.000 0.970 173 T CB 1.607 70.527 68.868 0.086 0.000 0.976 173 T HN 0.710 nan 8.240 nan 0.000 0.441 174 T N 2.531 117.124 114.554 0.065 0.000 2.786 174 T HA 0.484 4.834 4.350 -0.001 0.000 0.283 174 T C -0.492 174.305 174.700 0.160 0.000 0.992 174 T CA -0.497 61.672 62.100 0.115 0.000 0.954 174 T CB 0.424 69.400 68.868 0.180 0.000 0.934 174 T HN 0.320 nan 8.240 nan 0.000 0.440 175 V N 7.684 127.668 119.914 0.116 0.000 2.322 175 V HA 0.280 4.400 4.120 -0.001 0.000 0.258 175 V C 0.440 176.587 176.094 0.089 0.000 1.074 175 V CA -0.672 61.708 62.300 0.134 0.000 0.909 175 V CB -0.179 31.669 31.823 0.042 0.000 1.090 175 V HN 0.807 nan 8.190 nan 0.000 0.486 176 H N 3.520 122.623 119.070 0.056 0.000 2.472 176 H HA 0.676 5.231 4.556 -0.001 0.000 0.335 176 H C 0.148 175.483 175.328 0.013 0.000 1.136 176 H CA -0.082 55.976 56.048 0.017 0.000 1.264 176 H CB 2.051 31.836 29.762 0.039 0.000 1.486 176 H HN 0.650 nan 8.280 nan 0.000 0.517 177 A N 3.427 126.278 122.820 0.052 0.000 2.332 177 A HA 0.341 4.661 4.320 -0.001 0.000 0.258 177 A C 0.405 178.134 177.584 0.242 0.000 1.087 177 A CA -0.178 51.919 52.037 0.101 0.000 0.802 177 A CB -0.033 18.954 19.000 -0.021 0.000 1.042 177 A HN 0.610 nan 8.150 nan 0.000 0.489 178 V N 0.172 120.161 119.914 0.125 0.000 2.999 178 V HA 0.518 4.638 4.120 -0.001 0.000 0.307 178 V C 0.455 176.606 176.094 0.095 0.000 1.084 178 V CA 0.422 62.779 62.300 0.096 0.000 1.155 178 V CB 0.141 31.997 31.823 0.055 0.000 0.975 178 V HN 1.301 nan 8.190 nan 0.000 0.490 179 T N 0.649 115.236 114.554 0.055 0.000 2.927 179 T HA 0.761 5.111 4.350 -0.001 0.000 0.286 179 T C 1.019 175.730 174.700 0.020 0.000 1.040 179 T CA -0.329 61.794 62.100 0.039 0.000 1.010 179 T CB 1.621 70.487 68.868 -0.004 0.000 1.177 179 T HN 1.390 nan 8.240 nan 0.000 0.546 180 A N 0.513 123.340 122.820 0.013 0.000 2.070 180 A HA 0.041 4.361 4.320 -0.001 0.000 0.220 180 A C 2.285 179.868 177.584 -0.001 0.000 1.159 180 A CA 1.861 53.903 52.037 0.007 0.000 0.656 180 A CB -1.509 17.492 19.000 0.001 0.000 0.800 180 A HN 1.116 nan 8.150 nan 0.000 0.453 181 T N -2.475 112.072 114.554 -0.011 0.000 3.148 181 T HA 0.128 4.477 4.350 -0.001 0.000 0.253 181 T C 0.812 175.511 174.700 -0.003 0.000 1.134 181 T CA 0.112 62.204 62.100 -0.014 0.000 1.051 181 T CB -0.185 68.667 68.868 -0.027 0.000 0.959 181 T HN 0.587 nan 8.240 nan 0.000 0.525 182 Q N 0.711 120.512 119.800 0.003 0.000 2.222 182 Q HA 0.475 4.814 4.340 -0.001 0.000 0.211 182 Q C -0.416 175.593 176.000 0.016 0.000 1.013 182 Q CA -0.808 55.002 55.803 0.011 0.000 0.993 182 Q CB 0.687 29.434 28.738 0.016 0.000 1.151 182 Q HN 0.128 nan 8.270 nan 0.000 0.544 183 K N 0.770 121.181 120.400 0.018 0.000 2.259 183 K HA 0.201 4.521 4.320 -0.001 0.000 0.249 183 K C 0.738 177.349 176.600 0.018 0.000 0.942 183 K CA -0.242 56.056 56.287 0.017 0.000 0.816 183 K CB 1.724 34.233 32.500 0.014 0.000 1.155 183 K HN 0.805 nan 8.250 nan 0.000 0.428 184 T N -2.368 112.197 114.554 0.018 0.000 2.867 184 T HA -0.021 4.329 4.350 -0.001 0.000 0.268 184 T C 1.150 175.859 174.700 0.013 0.000 1.057 184 T CA 0.848 62.958 62.100 0.017 0.000 1.136 184 T CB -0.287 68.591 68.868 0.017 0.000 0.874 184 T HN 0.415 nan 8.240 nan 0.000 0.466 185 V N -2.358 117.563 119.914 0.011 0.000 3.160 185 V HA 0.575 4.694 4.120 -0.001 0.000 0.310 185 V C -1.533 174.563 176.094 0.003 0.000 1.181 185 V CA -1.610 60.694 62.300 0.007 0.000 1.047 185 V CB 1.587 33.413 31.823 0.004 0.000 1.068 185 V HN -0.060 nan 8.190 nan 0.000 0.441 186 D N 1.829 122.229 120.400 -0.001 0.000 2.502 186 D HA 0.493 5.132 4.640 -0.001 0.000 0.249 186 D C 0.367 176.657 176.300 -0.016 0.000 1.188 186 D CA 1.808 55.802 54.000 -0.009 0.000 0.890 186 D CB 0.763 41.554 40.800 -0.015 0.000 1.140 186 D HN 1.169 nan 8.370 nan 0.000 0.505 187 G N 1.986 110.775 108.800 -0.018 0.000 2.708 187 G HA2 0.602 4.562 3.960 -0.001 0.000 0.289 187 G HA3 0.602 4.562 3.960 -0.001 0.000 0.289 187 G C -2.912 171.967 174.900 -0.036 0.000 1.416 187 G CA -1.113 43.973 45.100 -0.023 0.000 0.829 187 G HN 0.229 nan 8.290 nan 0.000 0.480 188 P HA 0.358 nan 4.420 nan 0.000 0.276 188 P C -0.580 176.714 177.300 -0.010 0.000 1.230 188 P CA -0.078 62.992 63.100 -0.051 0.000 0.776 188 P CB 1.784 33.456 31.700 -0.046 0.000 0.888 189 S N 1.548 117.253 115.700 0.007 0.000 2.592 189 S HA 0.411 4.880 4.470 -0.001 0.000 0.151 189 S C 1.051 175.758 174.600 0.178 0.000 1.280 189 S CA 0.027 58.272 58.200 0.075 0.000 1.187 189 S CB -0.467 62.782 63.200 0.082 0.000 1.471 189 S HN 0.473 nan 8.310 nan 0.000 0.409 190 A N 3.262 126.177 122.820 0.159 0.000 1.986 190 A HA -0.082 4.238 4.320 -0.001 0.000 0.220 190 A C 2.003 179.782 177.584 0.324 0.000 1.171 190 A CA 1.342 53.549 52.037 0.284 0.000 0.640 190 A CB -0.202 18.901 19.000 0.171 0.000 0.811 190 A HN 0.585 nan 8.150 nan 0.000 0.451 191 K N -0.769 119.739 120.400 0.179 0.000 2.361 191 K HA 0.065 4.384 4.320 -0.001 0.000 0.196 191 K C -0.374 176.260 176.600 0.057 0.000 1.039 191 K CA 0.502 56.840 56.287 0.085 0.000 1.001 191 K CB 0.134 32.660 32.500 0.044 0.000 0.795 191 K HN 0.440 nan 8.250 nan 0.000 0.495 192 D N -0.755 119.731 120.400 0.144 0.000 2.381 192 D HA 0.070 4.710 4.640 -0.001 0.000 0.245 192 D C 0.204 176.657 176.300 0.255 0.000 1.297 192 D CA -0.408 53.658 54.000 0.109 0.000 0.931 192 D CB 0.013 40.844 40.800 0.051 0.000 1.334 192 D HN -0.223 nan 8.370 nan 0.000 0.535 193 W N 2.339 123.634 121.300 -0.009 0.000 2.321 193 W HA -0.084 4.576 4.660 -0.001 0.000 0.306 193 W C 2.010 178.528 176.519 -0.002 0.000 1.217 193 W CA 0.672 58.015 57.345 -0.004 0.000 1.257 193 W CB -0.580 28.879 29.460 -0.002 0.000 1.145 193 W HN 0.408 nan 8.180 nan 0.000 0.509 194 R N -0.643 119.992 120.500 0.226 0.000 2.096 194 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 194 R C 2.488 178.845 176.300 0.094 0.000 1.127 194 R CA 1.398 57.577 56.100 0.131 0.000 0.968 194 R CB -1.287 29.064 30.300 0.086 0.000 0.861 194 R HN 0.249 nan 8.270 nan 0.000 0.440 195 G N 0.455 109.307 108.800 0.087 0.000 2.479 195 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.220 195 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.220 195 G C 1.302 176.233 174.900 0.052 0.000 1.115 195 G CA 0.876 46.010 45.100 0.056 0.000 0.757 195 G HN 0.473 nan 8.290 nan 0.000 0.560 196 G N -0.260 108.578 108.800 0.064 0.000 2.985 196 G HA2 0.121 4.081 3.960 -0.001 0.000 0.209 196 G HA3 0.121 4.081 3.960 -0.001 0.000 0.209 196 G C 0.823 175.737 174.900 0.023 0.000 1.165 196 G CA -0.508 44.613 45.100 0.035 0.000 0.776 196 G HN 0.147 nan 8.290 nan 0.000 0.541 197 R N 0.771 121.292 120.500 0.035 0.000 2.539 197 R HA 0.266 4.605 4.340 -0.001 0.000 0.275 197 R C 0.848 177.163 176.300 0.025 0.000 1.077 197 R CA -0.627 55.489 56.100 0.027 0.000 1.097 197 R CB 0.087 30.411 30.300 0.040 0.000 1.018 197 R HN 0.069 nan 8.270 nan 0.000 0.483 198 G N 0.871 109.682 108.800 0.018 0.000 2.097 198 G HA2 0.068 4.027 3.960 -0.001 0.000 0.256 198 G HA3 0.068 4.027 3.960 -0.001 0.000 0.256 198 G C 0.952 175.865 174.900 0.023 0.000 1.082 198 G CA 0.394 45.505 45.100 0.017 0.000 0.956 198 G HN 0.697 nan 8.290 nan 0.000 0.420 199 A N 2.842 125.676 122.820 0.024 0.000 2.119 199 A HA 0.327 4.647 4.320 -0.001 0.000 0.217 199 A C 2.484 180.084 177.584 0.026 0.000 1.153 199 A CA 1.738 53.792 52.037 0.029 0.000 0.692 199 A CB 0.035 19.052 19.000 0.029 0.000 0.799 199 A HN 1.278 nan 8.150 nan 0.000 0.458 200 A N -1.092 121.740 122.820 0.020 0.000 2.218 200 A HA 0.162 4.481 4.320 -0.001 0.000 0.209 200 A C 1.699 179.291 177.584 0.013 0.000 1.168 200 A CA 0.934 52.980 52.037 0.016 0.000 0.804 200 A CB -0.079 18.928 19.000 0.012 0.000 0.834 200 A HN 0.583 nan 8.150 nan 0.000 0.482 201 Q N -0.585 119.224 119.800 0.015 0.000 2.245 201 Q HA 0.217 4.557 4.340 -0.001 0.000 0.236 201 Q C -0.397 175.612 176.000 0.015 0.000 0.842 201 Q CA -0.107 55.703 55.803 0.012 0.000 0.945 201 Q CB 0.620 29.365 28.738 0.010 0.000 1.122 201 Q HN 0.434 nan 8.270 nan 0.000 0.506 202 N N 0.477 119.191 118.700 0.023 0.000 2.381 202 N HA 0.446 5.185 4.740 -0.001 0.000 0.294 202 N C -1.037 174.497 175.510 0.040 0.000 1.216 202 N CA -0.521 52.548 53.050 0.030 0.000 0.803 202 N CB 2.032 40.543 38.487 0.040 0.000 1.372 202 N HN -0.026 nan 8.380 nan 0.000 0.500 203 I N 1.880 122.476 120.570 0.043 0.000 2.312 203 I HA 0.349 4.519 4.170 -0.001 0.000 0.290 203 I C -0.197 175.999 176.117 0.131 0.000 1.008 203 I CA -0.380 60.958 61.300 0.063 0.000 1.226 203 I CB 0.794 38.784 38.000 -0.017 0.000 1.371 203 I HN 0.241 nan 8.210 nan 0.000 0.468 204 I N 8.869 129.539 120.570 0.168 0.000 2.359 204 I HA 0.313 4.483 4.170 -0.001 0.000 0.284 204 I C -2.299 173.920 176.117 0.171 0.000 1.018 204 I CA -2.021 59.369 61.300 0.151 0.000 1.173 204 I CB 1.282 39.336 38.000 0.089 0.000 1.326 204 I HN 0.206 nan 8.210 nan 0.000 0.462 205 P HA 0.059 nan 4.420 nan 0.000 0.266 205 P C -0.410 176.840 177.300 -0.084 0.000 1.195 205 P CA 0.273 63.346 63.100 -0.044 0.000 0.768 205 P CB 0.836 32.526 31.700 -0.017 0.000 0.838 206 S N 1.222 116.816 115.700 -0.177 0.000 2.656 206 S HA 0.608 5.078 4.470 -0.001 0.000 0.273 206 S C -0.752 173.758 174.600 -0.149 0.000 1.168 206 S CA -0.516 57.610 58.200 -0.123 0.000 0.817 206 S CB 0.821 63.965 63.200 -0.094 0.000 1.146 206 S HN 0.251 nan 8.310 nan 0.000 0.475 207 S N 0.661 116.294 115.700 -0.113 0.000 2.730 207 S HA 0.867 5.336 4.470 -0.001 0.000 0.284 207 S C -0.585 173.959 174.600 -0.093 0.000 1.153 207 S CA -0.467 57.671 58.200 -0.104 0.000 0.995 207 S CB 1.577 64.727 63.200 -0.084 0.000 1.058 207 S HN 0.823 nan 8.310 nan 0.000 0.552 208 T N -1.073 113.435 114.554 -0.076 0.000 2.957 208 T HA 0.521 4.871 4.350 -0.001 0.000 0.336 208 T C 0.340 175.012 174.700 -0.047 0.000 1.462 208 T CA -0.139 61.926 62.100 -0.058 0.000 1.073 208 T CB 0.952 69.795 68.868 -0.042 0.000 1.319 208 T HN 0.619 nan 8.240 nan 0.000 0.485 209 G N 1.071 109.848 108.800 -0.038 0.000 3.044 209 G HA2 0.433 4.393 3.960 -0.001 0.000 0.223 209 G HA3 0.433 4.393 3.960 -0.001 0.000 0.223 209 G C 1.606 176.489 174.900 -0.029 0.000 1.123 209 G CA 0.819 45.899 45.100 -0.033 0.000 0.765 209 G HN 1.062 nan 8.290 nan 0.000 0.546 210 A N 1.760 124.564 122.820 -0.025 0.000 1.896 210 A HA -0.014 4.306 4.320 -0.001 0.000 0.220 210 A C 2.789 180.354 177.584 -0.031 0.000 1.206 210 A CA 2.723 54.745 52.037 -0.025 0.000 0.647 210 A CB -0.974 18.013 19.000 -0.022 0.000 0.828 210 A HN 0.897 nan 8.150 nan 0.000 0.455 211 A N -0.911 121.890 122.820 -0.032 0.000 1.940 211 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 211 A C 2.139 179.702 177.584 -0.034 0.000 1.176 211 A CA 1.946 53.963 52.037 -0.033 0.000 0.631 211 A CB -0.415 18.566 19.000 -0.031 0.000 0.814 211 A HN 0.598 nan 8.150 nan 0.000 0.446 212 K N -0.598 119.782 120.400 -0.033 0.000 2.103 212 K HA 0.072 4.392 4.320 -0.001 0.000 0.204 212 K C 2.281 178.860 176.600 -0.034 0.000 1.052 212 K CA 0.838 57.105 56.287 -0.033 0.000 0.945 212 K CB -0.262 32.220 32.500 -0.030 0.000 0.722 212 K HN 0.422 nan 8.250 nan 0.000 0.443 213 A N 1.139 123.940 122.820 -0.032 0.000 1.978 213 A HA -0.123 4.196 4.320 -0.001 0.000 0.220 213 A C 2.221 179.782 177.584 -0.038 0.000 1.170 213 A CA 1.275 53.293 52.037 -0.032 0.000 0.636 213 A CB -0.582 18.404 19.000 -0.023 0.000 0.810 213 A HN 0.076 nan 8.150 nan 0.000 0.448 214 V N -0.266 119.625 119.914 -0.039 0.000 2.913 214 V HA -0.146 3.973 4.120 -0.001 0.000 0.260 214 V C 2.552 178.616 176.094 -0.050 0.000 1.098 214 V CA 1.620 63.895 62.300 -0.042 0.000 1.121 214 V CB -0.949 30.849 31.823 -0.042 0.000 0.714 214 V HN 0.637 nan 8.190 nan 0.000 0.487 215 G N -0.792 107.979 108.800 -0.050 0.000 2.511 215 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.217 215 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.217 215 G C 1.644 176.514 174.900 -0.050 0.000 1.133 215 G CA 0.242 45.311 45.100 -0.052 0.000 0.792 215 G HN 0.458 nan 8.290 nan 0.000 0.539 216 K N -0.354 120.015 120.400 -0.052 0.000 2.242 216 K HA 0.176 4.495 4.320 -0.001 0.000 0.200 216 K C 2.348 178.901 176.600 -0.079 0.000 1.050 216 K CA 0.139 56.389 56.287 -0.062 0.000 0.981 216 K CB 0.302 32.764 32.500 -0.063 0.000 0.795 216 K HN 0.164 nan 8.250 nan 0.000 0.477 217 V N 1.371 121.241 119.914 -0.074 0.000 2.535 217 V HA -0.013 4.107 4.120 -0.001 0.000 0.246 217 V C 1.045 177.110 176.094 -0.048 0.000 1.045 217 V CA 1.051 63.306 62.300 -0.076 0.000 1.058 217 V CB 0.005 31.795 31.823 -0.055 0.000 0.689 217 V HN 0.184 nan 8.190 nan 0.000 0.461 218 I N 0.674 121.218 120.570 -0.042 0.000 2.555 218 I HA 0.232 4.402 4.170 -0.001 0.000 0.275 218 I C -1.824 174.267 176.117 -0.043 0.000 1.082 218 I CA -1.612 59.669 61.300 -0.030 0.000 1.167 218 I CB 1.604 39.584 38.000 -0.033 0.000 1.312 218 I HN 0.101 nan 8.210 nan 0.000 0.493 219 P HA -0.237 nan 4.420 nan 0.000 0.218 219 P C 1.149 178.430 177.300 -0.032 0.000 1.152 219 P CA 1.624 64.707 63.100 -0.028 0.000 0.857 219 P CB 0.252 31.943 31.700 -0.014 0.000 0.787 220 E N -0.901 119.283 120.200 -0.026 0.000 2.204 220 E HA -0.106 4.244 4.350 -0.001 0.000 0.195 220 E C 1.645 178.173 176.600 -0.120 0.000 0.990 220 E CA 0.756 57.138 56.400 -0.031 0.000 0.821 220 E CB -0.455 29.282 29.700 0.062 0.000 0.750 220 E HN 0.323 nan 8.360 nan 0.000 0.477 221 L N 1.062 122.180 121.223 -0.175 0.000 2.591 221 L HA 0.050 4.390 4.340 -0.001 0.000 0.228 221 L C 0.564 177.373 176.870 -0.101 0.000 1.133 221 L CA -0.304 54.421 54.840 -0.192 0.000 0.880 221 L CB -0.329 41.602 42.059 -0.213 0.000 1.033 221 L HN 0.015 nan 8.230 nan 0.000 0.450 222 D N 1.010 121.367 120.400 -0.072 0.000 2.520 222 D HA 0.160 4.800 4.640 -0.001 0.000 0.243 222 D C 1.354 177.631 176.300 -0.040 0.000 1.160 222 D CA 1.370 55.341 54.000 -0.049 0.000 0.877 222 D CB 0.520 41.298 40.800 -0.037 0.000 1.150 222 D HN 0.311 nan 8.370 nan 0.000 0.494 223 G N 3.856 112.635 108.800 -0.035 0.000 2.179 223 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.260 223 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.260 223 G C 0.922 175.808 174.900 -0.024 0.000 0.977 223 G CA 0.549 45.634 45.100 -0.026 0.000 0.641 223 G HN 0.593 nan 8.290 nan 0.000 0.533 224 K N -1.148 119.232 120.400 -0.033 0.000 2.358 224 K HA 0.518 4.837 4.320 -0.001 0.000 0.200 224 K C -0.081 176.506 176.600 -0.021 0.000 1.030 224 K CA -0.101 56.171 56.287 -0.025 0.000 1.097 224 K CB 0.795 33.272 32.500 -0.039 0.000 0.862 224 K HN 0.256 nan 8.250 nan 0.000 0.534 225 L N -0.144 121.063 121.223 -0.027 0.000 2.409 225 L HA 0.475 4.814 4.340 -0.001 0.000 0.262 225 L C -0.690 176.167 176.870 -0.022 0.000 0.992 225 L CA -0.221 54.605 54.840 -0.023 0.000 0.817 225 L CB 2.460 44.498 42.059 -0.034 0.000 1.350 225 L HN -0.109 nan 8.230 nan 0.000 0.411 226 T N 0.943 115.486 114.554 -0.019 0.000 2.775 226 T HA 0.819 5.168 4.350 -0.001 0.000 0.320 226 T C -1.001 173.684 174.700 -0.025 0.000 1.597 226 T CA 0.144 62.230 62.100 -0.023 0.000 1.022 226 T CB 1.405 70.261 68.868 -0.021 0.000 1.485 226 T HN 1.037 nan 8.240 nan 0.000 0.494 227 G N 1.150 109.929 108.800 -0.035 0.000 2.490 227 G HA2 0.673 4.632 3.960 -0.001 0.000 0.308 227 G HA3 0.673 4.632 3.960 -0.001 0.000 0.308 227 G C -1.466 173.393 174.900 -0.068 0.000 1.286 227 G CA -0.224 44.851 45.100 -0.043 0.000 0.825 227 G HN 1.129 nan 8.290 nan 0.000 0.479 228 M N -1.783 117.762 119.600 -0.093 0.000 3.213 228 M HA 0.930 5.410 4.480 -0.001 0.000 0.278 228 M C -0.644 175.547 176.300 -0.182 0.000 1.332 228 M CA -0.855 54.354 55.300 -0.152 0.000 0.810 228 M CB 1.534 34.008 32.600 -0.211 0.000 1.676 228 M HN 1.735 nan 8.290 nan 0.000 0.463 229 A N 0.101 122.761 122.820 -0.267 0.000 2.527 229 A HA 0.940 5.260 4.320 -0.001 0.000 0.293 229 A C -2.057 175.289 177.584 -0.395 0.000 1.117 229 A CA -0.576 51.331 52.037 -0.217 0.000 0.723 229 A CB 1.459 20.412 19.000 -0.077 0.000 1.313 229 A HN 0.676 nan 8.150 nan 0.000 0.411 230 F N 1.060 121.030 119.950 0.033 0.000 2.539 230 F HA 0.508 5.035 4.527 0.000 0.000 0.328 230 F C 0.279 176.108 175.800 0.048 0.000 1.148 230 F CA -0.570 57.447 58.000 0.027 0.000 0.940 230 F CB 1.905 40.915 39.000 0.018 0.000 1.194 230 F HN 0.388 nan 8.300 nan 0.000 0.438 231 R N 2.947 123.577 120.500 0.218 0.000 2.254 231 R HA 0.617 4.956 4.340 -0.001 0.000 0.318 231 R C -0.608 175.778 176.300 0.143 0.000 1.031 231 R CA -0.502 55.690 56.100 0.154 0.000 0.905 231 R CB 1.174 31.523 30.300 0.080 0.000 1.050 231 R HN 0.504 nan 8.270 nan 0.000 0.456 232 V N 0.610 120.597 119.914 0.122 0.000 2.960 232 V HA 0.573 4.692 4.120 -0.001 0.000 0.315 232 V C -2.279 173.851 176.094 0.060 0.000 1.087 232 V CA -2.689 59.657 62.300 0.077 0.000 0.982 232 V CB 2.293 34.150 31.823 0.057 0.000 1.039 232 V HN 0.443 nan 8.190 nan 0.000 0.437 233 P HA 0.140 nan 4.420 nan 0.000 0.262 233 P C -0.052 177.261 177.300 0.022 0.000 1.647 233 P CA 0.595 63.712 63.100 0.029 0.000 0.865 233 P CB -0.924 30.787 31.700 0.019 0.000 1.834 234 T N -3.695 110.875 114.554 0.027 0.000 2.856 234 T HA 0.400 4.749 4.350 -0.001 0.000 0.283 234 T C -1.870 172.835 174.700 0.009 0.000 1.008 234 T CA -2.456 59.652 62.100 0.013 0.000 0.997 234 T CB 2.204 71.081 68.868 0.016 0.000 0.992 234 T HN -0.163 nan 8.240 nan 0.000 0.454 235 P HA -0.013 nan 4.420 nan 0.000 0.217 235 P C 0.182 177.469 177.300 -0.022 0.000 1.150 235 P CA 0.999 64.089 63.100 -0.018 0.000 0.832 235 P CB 0.099 31.773 31.700 -0.043 0.000 0.787 236 N N -2.289 116.388 118.700 -0.039 0.000 2.823 236 N HA 0.357 5.097 4.740 -0.001 0.000 0.251 236 N C -1.870 173.610 175.510 -0.050 0.000 1.392 236 N CA -0.537 52.489 53.050 -0.041 0.000 0.864 236 N CB 1.336 39.787 38.487 -0.059 0.000 1.481 236 N HN -0.257 nan 8.380 nan 0.000 0.508 237 V N 0.198 120.064 119.914 -0.081 0.000 3.322 237 V HA -0.107 4.013 4.120 -0.001 0.000 0.477 237 V C -0.723 175.252 176.094 -0.199 0.000 0.682 237 V CA 0.401 62.643 62.300 -0.097 0.000 2.020 237 V CB -1.547 30.304 31.823 0.046 0.000 2.473 237 V HN 0.785 nan 8.190 nan 0.000 0.500 238 S N 2.667 118.061 115.700 -0.509 0.000 2.709 238 S HA 0.932 5.402 4.470 -0.001 0.000 0.302 238 S C -0.444 173.881 174.600 -0.457 0.000 1.127 238 S CA -0.306 57.535 58.200 -0.598 0.000 0.905 238 S CB 2.581 65.138 63.200 -1.072 0.000 1.151 238 S HN 1.639 nan 8.310 nan 0.000 0.510 239 V N 1.212 120.961 119.914 -0.275 0.000 2.808 239 V HA 0.632 4.751 4.120 -0.001 0.000 0.308 239 V C -1.433 174.614 176.094 -0.078 0.000 1.099 239 V CA -0.511 61.610 62.300 -0.298 0.000 0.920 239 V CB 1.923 33.215 31.823 -0.885 0.000 1.014 239 V HN 0.677 nan 8.190 nan 0.000 0.425 240 V N 5.211 125.096 119.914 -0.048 0.000 2.439 240 V HA 0.491 4.610 4.120 -0.001 0.000 0.282 240 V C -0.449 175.567 176.094 -0.131 0.000 1.039 240 V CA -0.292 61.986 62.300 -0.036 0.000 0.913 240 V CB 1.699 33.498 31.823 -0.040 0.000 0.983 240 V HN 0.931 nan 8.190 nan 0.000 0.460 241 D N 4.853 125.201 120.400 -0.087 0.000 2.464 241 D HA 0.280 4.920 4.640 -0.001 0.000 0.243 241 D C -1.039 175.223 176.300 -0.062 0.000 1.104 241 D CA -0.416 53.526 54.000 -0.097 0.000 0.883 241 D CB 1.482 42.237 40.800 -0.076 0.000 1.050 241 D HN 0.331 nan 8.370 nan 0.000 0.524 242 L N 3.610 124.795 121.223 -0.063 0.000 2.265 242 L HA 0.467 4.806 4.340 -0.001 0.000 0.289 242 L C -0.555 176.274 176.870 -0.067 0.000 1.033 242 L CA -0.110 54.704 54.840 -0.043 0.000 0.814 242 L CB 1.505 43.555 42.059 -0.015 0.000 1.203 242 L HN 0.163 nan 8.230 nan 0.000 0.423 243 T N 4.948 119.451 114.554 -0.085 0.000 2.753 243 T HA 0.517 4.867 4.350 -0.001 0.000 0.297 243 T C -0.583 174.041 174.700 -0.126 0.000 0.981 243 T CA -0.199 61.796 62.100 -0.174 0.000 0.956 243 T CB 1.061 69.820 68.868 -0.181 0.000 0.936 243 T HN 0.427 nan 8.240 nan 0.000 0.463 244 V N 3.874 123.703 119.914 -0.141 0.000 2.823 244 V HA 0.644 4.764 4.120 -0.001 0.000 0.312 244 V C -0.673 175.458 176.094 0.062 0.000 1.072 244 V CA -1.266 61.029 62.300 -0.010 0.000 0.937 244 V CB 2.172 34.016 31.823 0.035 0.000 1.013 244 V HN 0.782 nan 8.190 nan 0.000 0.430 245 R N 5.359 125.975 120.500 0.193 0.000 2.246 245 R HA 0.580 4.920 4.340 -0.001 0.000 0.332 245 R C -1.258 175.150 176.300 0.180 0.000 0.974 245 R CA -0.529 55.744 56.100 0.288 0.000 0.837 245 R CB 0.906 31.383 30.300 0.295 0.000 1.145 245 R HN 0.724 nan 8.270 nan 0.000 0.467 246 L N 2.517 123.838 121.223 0.163 0.000 2.399 246 L HA 0.375 4.714 4.340 -0.001 0.000 0.266 246 L C 1.634 178.587 176.870 0.138 0.000 1.114 246 L CA -0.403 54.531 54.840 0.156 0.000 0.804 246 L CB 1.443 43.582 42.059 0.134 0.000 1.146 246 L HN 0.839 nan 8.230 nan 0.000 0.451 247 G N 0.994 109.882 108.800 0.147 0.000 2.683 247 G HA2 0.032 3.992 3.960 -0.001 0.000 0.213 247 G HA3 0.032 3.992 3.960 -0.001 0.000 0.213 247 G C 0.491 175.454 174.900 0.104 0.000 1.142 247 G CA 0.070 45.238 45.100 0.113 0.000 0.793 247 G HN 0.501 nan 8.290 nan 0.000 0.534 248 K N 1.446 121.930 120.400 0.139 0.000 2.345 248 K HA 0.304 4.624 4.320 -0.001 0.000 0.255 248 K C -0.711 175.955 176.600 0.112 0.000 0.934 248 K CA -0.474 55.893 56.287 0.133 0.000 0.801 248 K CB 2.222 34.831 32.500 0.182 0.000 1.137 248 K HN 0.186 nan 8.250 nan 0.000 0.424 249 E N 1.887 122.131 120.200 0.074 0.000 2.414 249 E HA 0.070 4.419 4.350 -0.001 0.000 0.263 249 E C -0.008 176.608 176.600 0.026 0.000 1.000 249 E CA -0.073 56.352 56.400 0.041 0.000 0.914 249 E CB 0.264 29.987 29.700 0.038 0.000 0.948 249 E HN 0.654 nan 8.360 nan 0.000 0.444 250 C N 0.257 119.529 119.300 -0.046 0.000 3.311 250 C HA 0.665 5.124 4.460 -0.001 0.000 0.325 250 C C -0.027 174.907 174.990 -0.094 0.000 1.352 250 C CA -0.999 57.955 59.018 -0.105 0.000 1.308 250 C CB 1.029 28.529 27.740 -0.400 0.000 1.619 250 C HN 0.792 nan 8.230 nan 0.000 0.469 251 S N -0.128 115.535 115.700 -0.063 0.000 2.713 251 S HA 0.504 4.974 4.470 -0.001 0.000 0.283 251 S C 0.213 174.815 174.600 0.003 0.000 1.161 251 S CA -0.314 57.888 58.200 0.003 0.000 0.999 251 S CB 0.759 63.980 63.200 0.035 0.000 1.039 251 S HN 1.195 nan 8.310 nan 0.000 0.548 252 Y N 0.816 121.095 120.300 -0.035 0.000 2.352 252 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 252 Y C 1.564 177.486 175.900 0.037 0.000 1.136 252 Y CA 1.685 59.781 58.100 -0.007 0.000 1.227 252 Y CB -0.457 38.018 38.460 0.025 0.000 0.991 252 Y HN 0.722 nan 8.280 nan 0.000 0.545 253 D N 0.069 120.499 120.400 0.049 0.000 2.144 253 D HA -0.178 4.462 4.640 -0.001 0.000 0.199 253 D C 1.647 177.925 176.300 -0.038 0.000 0.984 253 D CA 1.544 55.552 54.000 0.013 0.000 0.834 253 D CB -0.241 40.594 40.800 0.058 0.000 0.955 253 D HN 0.429 nan 8.370 nan 0.000 0.465 254 D N 0.140 120.523 120.400 -0.029 0.000 2.144 254 D HA -0.087 4.553 4.640 -0.001 0.000 0.199 254 D C 2.280 178.620 176.300 0.068 0.000 0.984 254 D CA 0.430 54.454 54.000 0.040 0.000 0.834 254 D CB -0.065 40.779 40.800 0.074 0.000 0.955 254 D HN 0.313 nan 8.370 nan 0.000 0.465 255 I N 0.762 121.243 120.570 -0.149 0.000 2.286 255 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 255 I C 2.266 178.249 176.117 -0.224 0.000 1.104 255 I CA 0.936 62.144 61.300 -0.155 0.000 1.397 255 I CB -0.052 37.754 38.000 -0.323 0.000 1.072 255 I HN -0.114 nan 8.210 nan 0.000 0.417 256 K N 0.989 121.222 120.400 -0.279 0.000 2.057 256 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 256 K C 2.243 178.780 176.600 -0.106 0.000 1.049 256 K CA 1.534 57.766 56.287 -0.092 0.000 0.931 256 K CB -0.258 32.281 32.500 0.065 0.000 0.714 256 K HN 0.304 nan 8.250 nan 0.000 0.440 257 A N 1.313 124.073 122.820 -0.099 0.000 1.930 257 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 257 A C 2.342 179.845 177.584 -0.135 0.000 1.175 257 A CA 1.708 53.674 52.037 -0.119 0.000 0.627 257 A CB -0.634 18.334 19.000 -0.053 0.000 0.815 257 A HN 0.323 nan 8.150 nan 0.000 0.443 258 A N -0.949 121.824 122.820 -0.079 0.000 1.930 258 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 258 A C 2.178 179.667 177.584 -0.157 0.000 1.175 258 A CA 1.819 53.798 52.037 -0.097 0.000 0.627 258 A CB -0.428 18.553 19.000 -0.033 0.000 0.815 258 A HN 0.427 nan 8.150 nan 0.000 0.443 259 M N -0.433 119.027 119.600 -0.234 0.000 2.077 259 M HA -0.078 4.402 4.480 -0.001 0.000 0.261 259 M C 2.150 178.330 176.300 -0.199 0.000 1.070 259 M CA 1.832 56.966 55.300 -0.277 0.000 1.125 259 M CB -1.184 31.028 32.600 -0.646 0.000 1.339 259 M HN 0.508 nan 8.290 nan 0.000 0.409 260 K N -0.273 119.881 120.400 -0.411 0.000 2.063 260 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 260 K C 1.877 178.308 176.600 -0.281 0.000 1.048 260 K CA 1.912 57.827 56.287 -0.620 0.000 0.928 260 K CB 0.002 31.927 32.500 -0.959 0.000 0.713 260 K HN 0.262 nan 8.250 nan 0.000 0.442 261 T N 0.682 115.105 114.554 -0.219 0.000 2.652 261 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 261 T C 1.846 176.487 174.700 -0.100 0.000 1.039 261 T CA 1.542 63.559 62.100 -0.139 0.000 1.153 261 T CB -0.360 68.435 68.868 -0.122 0.000 0.863 261 T HN 0.434 nan 8.240 nan 0.000 0.428 262 A N 1.803 124.565 122.820 -0.096 0.000 1.940 262 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 262 A C 2.472 180.036 177.584 -0.034 0.000 1.176 262 A CA 2.147 54.147 52.037 -0.063 0.000 0.631 262 A CB -0.817 18.145 19.000 -0.062 0.000 0.814 262 A HN 0.620 nan 8.150 nan 0.000 0.446 263 S N -0.668 115.017 115.700 -0.025 0.000 2.555 263 S HA -0.013 4.457 4.470 -0.001 0.000 0.230 263 S C 1.145 175.750 174.600 0.009 0.000 0.978 263 S CA 1.035 59.247 58.200 0.020 0.000 0.934 263 S CB -0.186 63.063 63.200 0.081 0.000 0.766 263 S HN 0.709 nan 8.310 nan 0.000 0.533 264 E N 0.330 120.516 120.200 -0.023 0.000 2.447 264 E HA 0.256 4.606 4.350 -0.001 0.000 0.204 264 E C 1.411 178.000 176.600 -0.019 0.000 0.977 264 E CA 0.313 56.701 56.400 -0.020 0.000 0.950 264 E CB 0.505 30.182 29.700 -0.040 0.000 0.975 264 E HN 0.596 nan 8.360 nan 0.000 0.496 265 G N 1.745 110.531 108.800 -0.024 0.000 2.887 265 G HA2 0.049 4.009 3.960 -0.001 0.000 0.210 265 G HA3 0.049 4.009 3.960 -0.001 0.000 0.210 265 G C -1.432 173.458 174.900 -0.017 0.000 1.964 265 G CA -0.199 44.888 45.100 -0.022 0.000 0.738 265 G HN -0.072 nan 8.290 nan 0.000 0.790 266 P HA -0.052 nan 4.420 nan 0.000 0.216 266 P C 1.153 178.444 177.300 -0.014 0.000 1.150 266 P CA 1.218 64.307 63.100 -0.019 0.000 0.843 266 P CB 0.142 31.827 31.700 -0.025 0.000 0.787 267 L N -0.559 120.658 121.223 -0.010 0.000 2.910 267 L HA 0.180 4.519 4.340 -0.001 0.000 0.252 267 L C 1.106 177.984 176.870 0.014 0.000 1.195 267 L CA -0.526 54.315 54.840 0.001 0.000 1.003 267 L CB -0.335 41.727 42.059 0.004 0.000 1.328 267 L HN 0.045 nan 8.230 nan 0.000 0.540 268 Q N -0.012 119.795 119.800 0.011 0.000 2.330 268 Q HA 0.316 4.656 4.340 -0.001 0.000 0.279 268 Q C 1.032 177.048 176.000 0.027 0.000 1.024 268 Q CA 0.636 56.453 55.803 0.023 0.000 0.900 268 Q CB 0.715 29.463 28.738 0.016 0.000 1.221 268 Q HN 0.263 nan 8.270 nan 0.000 0.396 269 G N 1.387 110.213 108.800 0.044 0.000 2.253 269 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.251 269 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.251 269 G C 0.514 175.443 174.900 0.048 0.000 0.998 269 G CA 0.255 45.382 45.100 0.045 0.000 0.621 269 G HN 0.550 nan 8.290 nan 0.000 0.524 270 V N -0.179 119.760 119.914 0.042 0.000 2.743 270 V HA 0.508 4.627 4.120 -0.001 0.000 0.237 270 V C 0.897 177.028 176.094 0.062 0.000 1.113 270 V CA 1.390 63.715 62.300 0.040 0.000 1.141 270 V CB 0.454 32.287 31.823 0.017 0.000 0.873 270 V HN 0.436 nan 8.190 nan 0.000 0.486 271 L N 1.236 122.499 121.223 0.066 0.000 2.287 271 L HA 0.812 5.151 4.340 -0.001 0.000 0.287 271 L C 0.187 177.135 176.870 0.129 0.000 1.022 271 L CA 0.064 54.960 54.840 0.093 0.000 0.814 271 L CB 0.760 42.864 42.059 0.075 0.000 1.217 271 L HN 0.137 nan 8.230 nan 0.000 0.420 272 G N 3.225 112.126 108.800 0.168 0.000 2.488 272 G HA2 0.431 4.390 3.960 -0.001 0.000 0.318 272 G HA3 0.431 4.390 3.960 -0.001 0.000 0.318 272 G C -2.034 173.048 174.900 0.303 0.000 1.188 272 G CA -0.342 44.886 45.100 0.213 0.000 0.944 272 G HN 0.631 nan 8.290 nan 0.000 0.495 273 Y N -0.418 119.992 120.300 0.184 0.000 2.421 273 Y HA 0.627 5.176 4.550 -0.001 0.000 0.339 273 Y C -0.393 175.645 175.900 0.230 0.000 0.996 273 Y CA -0.715 57.525 58.100 0.233 0.000 1.046 273 Y CB 2.472 41.017 38.460 0.141 0.000 1.226 273 Y HN 0.772 nan 8.280 nan 0.000 0.445 274 T N 3.882 118.293 114.554 -0.238 0.000 2.900 274 T HA 0.405 4.755 4.350 -0.001 0.000 0.303 274 T C -0.633 173.936 174.700 -0.218 0.000 1.142 274 T CA -0.427 61.624 62.100 -0.082 0.000 1.007 274 T CB 1.692 70.624 68.868 0.105 0.000 1.156 274 T HN 0.856 nan 8.240 nan 0.000 0.490 275 E N 1.104 121.286 120.200 -0.031 0.000 2.714 275 E HA 0.185 4.534 4.350 -0.001 0.000 0.219 275 E C -0.816 175.806 176.600 0.037 0.000 0.979 275 E CA -0.382 56.027 56.400 0.015 0.000 1.092 275 E CB 0.620 30.388 29.700 0.113 0.000 1.049 275 E HN 0.534 nan 8.360 nan 0.000 0.487 276 D N 1.069 121.485 120.400 0.026 0.000 2.348 276 D HA 0.070 4.710 4.640 -0.001 0.000 0.249 276 D C -0.094 176.208 176.300 0.004 0.000 1.110 276 D CA -0.085 53.919 54.000 0.007 0.000 0.967 276 D CB 0.749 41.535 40.800 -0.023 0.000 1.139 276 D HN -0.108 nan 8.370 nan 0.000 0.466 277 D N 1.094 121.487 120.400 -0.012 0.000 2.688 277 D HA 0.077 4.716 4.640 -0.001 0.000 0.228 277 D C 0.205 176.476 176.300 -0.047 0.000 1.116 277 D CA -0.054 53.941 54.000 -0.008 0.000 1.023 277 D CB -0.107 40.687 40.800 -0.011 0.000 1.100 277 D HN 0.100 nan 8.370 nan 0.000 0.487 278 V N -0.920 118.960 119.914 -0.057 0.000 3.083 278 V HA 0.623 4.742 4.120 -0.001 0.000 0.306 278 V C 0.573 176.543 176.094 -0.207 0.000 1.077 278 V CA -0.714 61.467 62.300 -0.198 0.000 1.073 278 V CB 1.504 33.147 31.823 -0.299 0.000 1.081 278 V HN 0.110 nan 8.190 nan 0.000 0.474 279 V N -0.259 119.427 119.914 -0.379 0.000 3.141 279 V HA 0.632 4.752 4.120 -0.001 0.000 0.312 279 V C 1.345 177.086 176.094 -0.588 0.000 1.157 279 V CA 0.053 62.150 62.300 -0.338 0.000 1.041 279 V CB 0.937 32.671 31.823 -0.148 0.000 1.071 279 V HN 1.327 nan 8.190 nan 0.000 0.441 280 S N -0.257 115.201 115.700 -0.404 0.000 2.380 280 S HA -0.245 4.224 4.470 -0.001 0.000 0.229 280 S C 1.662 176.169 174.600 -0.155 0.000 1.043 280 S CA 2.132 60.205 58.200 -0.211 0.000 1.038 280 S CB -1.326 61.964 63.200 0.150 0.000 0.872 280 S HN 0.973 nan 8.310 nan 0.000 0.456 281 C N 2.139 121.335 119.300 -0.173 0.000 2.419 281 C HA -0.000 4.459 4.460 -0.001 0.000 0.283 281 C C 2.049 176.878 174.990 -0.268 0.000 1.373 281 C CA 0.581 59.495 59.018 -0.173 0.000 1.781 281 C CB -1.484 26.167 27.740 -0.150 0.000 1.886 281 C HN 0.575 nan 8.230 nan 0.000 0.520 282 D N -0.083 120.045 120.400 -0.455 0.000 2.378 282 D HA -0.014 4.626 4.640 -0.001 0.000 0.227 282 D C 0.904 176.681 176.300 -0.873 0.000 1.012 282 D CA 0.894 54.489 54.000 -0.675 0.000 0.905 282 D CB -0.126 40.150 40.800 -0.874 0.000 0.895 282 D HN 0.477 nan 8.370 nan 0.000 0.532 283 F N -0.017 119.792 119.950 -0.235 0.000 2.688 283 F HA 0.141 4.667 4.527 -0.001 0.000 0.310 283 F C 0.808 176.553 175.800 -0.091 0.000 1.098 283 F CA -0.317 57.594 58.000 -0.149 0.000 1.228 283 F CB 0.120 39.037 39.000 -0.138 0.000 1.042 283 F HN -0.376 nan 8.300 nan 0.000 0.557 284 T N 0.612 115.152 114.554 -0.023 0.000 2.799 284 T HA 0.391 4.740 4.350 -0.001 0.000 0.296 284 T C 1.165 175.788 174.700 -0.130 0.000 0.947 284 T CA 0.985 63.058 62.100 -0.044 0.000 1.141 284 T CB 0.417 69.215 68.868 -0.116 0.000 0.891 284 T HN 0.606 nan 8.240 nan 0.000 0.533 285 G N 3.302 111.966 108.800 -0.228 0.000 2.157 285 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.239 285 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.239 285 G C -0.043 174.642 174.900 -0.358 0.000 0.982 285 G CA -0.171 44.457 45.100 -0.788 0.000 0.650 285 G HN 0.748 nan 8.290 nan 0.000 0.527 286 D N 0.127 120.543 120.400 0.026 0.000 2.350 286 D HA 0.213 4.853 4.640 -0.001 0.000 0.249 286 D C 1.183 177.683 176.300 0.333 0.000 1.119 286 D CA -0.398 53.718 54.000 0.193 0.000 0.886 286 D CB 0.438 41.414 40.800 0.294 0.000 1.195 286 D HN 0.072 nan 8.370 nan 0.000 0.437 287 N N 2.520 121.390 118.700 0.283 0.000 2.354 287 N HA -0.048 4.692 4.740 -0.001 0.000 0.179 287 N C 0.187 175.802 175.510 0.175 0.000 1.021 287 N CA 0.460 53.658 53.050 0.247 0.000 0.887 287 N CB 0.126 38.715 38.487 0.170 0.000 0.974 287 N HN 0.338 nan 8.380 nan 0.000 0.437 288 R N 0.180 120.783 120.500 0.172 0.000 2.694 288 R HA 0.165 4.505 4.340 -0.001 0.000 0.268 288 R C 1.439 177.827 176.300 0.146 0.000 1.061 288 R CA 0.031 56.215 56.100 0.139 0.000 1.133 288 R CB 0.318 30.703 30.300 0.142 0.000 1.020 288 R HN -0.040 nan 8.270 nan 0.000 0.475 289 S N -0.424 115.340 115.700 0.107 0.000 2.436 289 S HA -0.015 4.454 4.470 -0.001 0.000 0.228 289 S C 0.419 175.073 174.600 0.091 0.000 1.014 289 S CA 0.681 58.941 58.200 0.101 0.000 0.950 289 S CB 0.221 63.451 63.200 0.051 0.000 0.784 289 S HN 0.565 nan 8.310 nan 0.000 0.504 290 S N 0.327 116.081 115.700 0.090 0.000 2.626 290 S HA 0.544 5.013 4.470 -0.001 0.000 0.275 290 S C -1.764 172.901 174.600 0.108 0.000 1.175 290 S CA -0.716 57.532 58.200 0.080 0.000 0.982 290 S CB 0.367 63.590 63.200 0.038 0.000 1.093 290 S HN 0.082 nan 8.310 nan 0.000 0.472 291 I N 5.255 125.874 120.570 0.080 0.000 2.359 291 I HA 0.388 4.558 4.170 -0.001 0.000 0.284 291 I C -0.247 175.965 176.117 0.159 0.000 1.018 291 I CA -0.379 60.979 61.300 0.098 0.000 1.173 291 I CB 0.835 38.789 38.000 -0.076 0.000 1.326 291 I HN 0.666 nan 8.210 nan 0.000 0.462 292 F N 5.964 125.951 119.950 0.061 0.000 2.571 292 F HA 0.086 4.613 4.527 -0.001 0.000 0.384 292 F C 0.763 176.565 175.800 0.003 0.000 1.058 292 F CA 0.180 58.199 58.000 0.033 0.000 1.200 292 F CB 0.322 39.356 39.000 0.058 0.000 1.077 292 F HN 0.455 nan 8.300 nan 0.000 0.558 293 D N 6.060 126.200 120.400 -0.434 0.000 2.456 293 D HA 0.265 4.904 4.640 -0.001 0.000 0.219 293 D C 0.792 176.795 176.300 -0.496 0.000 1.126 293 D CA 0.224 54.094 54.000 -0.217 0.000 0.890 293 D CB 1.288 42.155 40.800 0.110 0.000 1.025 293 D HN 0.714 nan 8.370 nan 0.000 0.511 294 A N 5.314 127.942 122.820 -0.321 0.000 1.865 294 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 294 A C 2.051 179.699 177.584 0.108 0.000 1.191 294 A CA 1.118 53.148 52.037 -0.011 0.000 0.623 294 A CB -0.188 18.869 19.000 0.095 0.000 0.826 294 A HN 0.487 nan 8.150 nan 0.000 0.444 295 K N -0.195 120.234 120.400 0.047 0.000 2.152 295 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 295 K C 2.158 178.750 176.600 -0.013 0.000 1.048 295 K CA 1.299 57.613 56.287 0.045 0.000 0.933 295 K CB -0.607 31.917 32.500 0.039 0.000 0.721 295 K HN 0.491 nan 8.250 nan 0.000 0.447 296 A N 1.523 124.319 122.820 -0.041 0.000 2.014 296 A HA 0.048 4.367 4.320 -0.001 0.000 0.218 296 A C 1.442 178.941 177.584 -0.142 0.000 1.163 296 A CA 0.998 52.988 52.037 -0.078 0.000 0.652 296 A CB -0.677 18.280 19.000 -0.071 0.000 0.808 296 A HN 0.306 nan 8.150 nan 0.000 0.449 297 G N -0.164 108.548 108.800 -0.146 0.000 2.614 297 G HA2 0.428 4.388 3.960 -0.001 0.000 0.239 297 G HA3 0.428 4.388 3.960 -0.001 0.000 0.239 297 G C -0.062 174.579 174.900 -0.431 0.000 1.240 297 G CA 0.425 45.419 45.100 -0.176 0.000 0.842 297 G HN 0.960 nan 8.290 nan 0.000 0.584 298 I N -2.249 118.086 120.570 -0.391 0.000 2.894 298 I HA 0.637 4.807 4.170 -0.001 0.000 0.302 298 I C -1.102 174.837 176.117 -0.297 0.000 1.188 298 I CA -1.184 59.884 61.300 -0.387 0.000 1.014 298 I CB 2.521 40.389 38.000 -0.219 0.000 1.242 298 I HN 0.500 nan 8.210 nan 0.000 0.430 299 Q N 2.981 122.638 119.800 -0.239 0.000 2.321 299 Q HA 0.401 4.740 4.340 -0.001 0.000 0.270 299 Q C -0.898 175.082 176.000 -0.034 0.000 1.032 299 Q CA -0.751 54.996 55.803 -0.094 0.000 0.784 299 Q CB 2.781 31.509 28.738 -0.017 0.000 1.264 299 Q HN 0.860 nan 8.270 nan 0.000 0.448 300 L N 3.175 124.415 121.223 0.028 0.000 2.121 300 L HA 0.263 4.602 4.340 -0.001 0.000 0.200 300 L C 0.393 177.323 176.870 0.100 0.000 1.077 300 L CA 1.620 56.517 54.840 0.096 0.000 0.766 300 L CB 0.202 42.408 42.059 0.245 0.000 0.931 300 L HN 0.751 nan 8.230 nan 0.000 0.452 301 S N -2.448 113.336 115.700 0.140 0.000 2.811 301 S HA 0.337 4.806 4.470 -0.001 0.000 0.311 301 S C 0.560 175.211 174.600 0.085 0.000 1.152 301 S CA -0.683 57.577 58.200 0.100 0.000 0.864 301 S CB 1.084 64.343 63.200 0.097 0.000 1.226 301 S HN 0.124 nan 8.310 nan 0.000 0.541 302 K N 0.420 120.856 120.400 0.059 0.000 2.515 302 K HA 0.029 4.349 4.320 -0.001 0.000 0.196 302 K C 0.831 177.453 176.600 0.037 0.000 1.038 302 K CA 1.401 57.710 56.287 0.037 0.000 0.967 302 K CB -0.315 32.202 32.500 0.028 0.000 0.780 302 K HN 0.829 nan 8.250 nan 0.000 0.483 303 T N -3.063 111.542 114.554 0.085 0.000 3.144 303 T HA 0.189 4.539 4.350 -0.001 0.000 0.290 303 T C -0.411 174.423 174.700 0.224 0.000 0.966 303 T CA -0.565 61.599 62.100 0.108 0.000 0.907 303 T CB 0.010 68.933 68.868 0.092 0.000 1.152 303 T HN -0.068 nan 8.240 nan 0.000 0.532 304 F N 2.005 121.958 119.950 0.004 0.000 2.577 304 F HA 0.745 5.271 4.527 -0.001 0.000 0.344 304 F C -1.150 174.658 175.800 0.012 0.000 1.145 304 F CA -1.749 56.257 58.000 0.010 0.000 0.996 304 F CB 1.722 40.726 39.000 0.007 0.000 1.248 304 F HN 0.050 nan 8.300 nan 0.000 0.447 305 V N 6.173 125.969 119.914 -0.198 0.000 3.007 305 V HA 0.545 4.665 4.120 -0.001 0.000 0.311 305 V C -1.569 174.390 176.094 -0.225 0.000 1.120 305 V CA -0.774 61.429 62.300 -0.160 0.000 0.980 305 V CB 2.265 34.100 31.823 0.020 0.000 1.033 305 V HN 0.693 nan 8.190 nan 0.000 0.429 306 K N 4.471 124.766 120.400 -0.175 0.000 2.265 306 K HA 0.725 5.044 4.320 -0.001 0.000 0.267 306 K C -1.656 174.915 176.600 -0.049 0.000 0.994 306 K CA -0.458 55.738 56.287 -0.152 0.000 0.860 306 K CB 1.762 34.154 32.500 -0.180 0.000 1.099 306 K HN 0.574 nan 8.250 nan 0.000 0.448 307 V N 4.431 124.338 119.914 -0.013 0.000 2.547 307 V HA 0.397 4.517 4.120 -0.001 0.000 0.299 307 V C -0.619 175.415 176.094 -0.100 0.000 1.040 307 V CA -0.820 61.499 62.300 0.032 0.000 0.913 307 V CB 1.899 33.833 31.823 0.184 0.000 0.992 307 V HN 0.541 nan 8.190 nan 0.000 0.449 308 V N 3.516 123.284 119.914 -0.243 0.000 2.487 308 V HA 0.615 4.734 4.120 -0.001 0.000 0.298 308 V C -0.220 175.627 176.094 -0.412 0.000 1.028 308 V CA -0.197 61.902 62.300 -0.335 0.000 0.860 308 V CB 1.899 33.502 31.823 -0.367 0.000 0.991 308 V HN 0.849 nan 8.190 nan 0.000 0.427 309 S N 4.091 119.585 115.700 -0.343 0.000 2.571 309 S HA 0.691 5.160 4.470 -0.001 0.000 0.284 309 S C -1.327 173.117 174.600 -0.261 0.000 1.128 309 S CA -0.553 57.511 58.200 -0.228 0.000 0.970 309 S CB 0.850 64.038 63.200 -0.021 0.000 1.039 309 S HN 0.528 nan 8.310 nan 0.000 0.485 310 W N 3.512 124.702 121.300 -0.183 0.000 2.332 310 W HA 0.667 5.326 4.660 -0.002 0.000 0.351 310 W C -0.390 176.101 176.519 -0.045 0.000 1.195 310 W CA -0.329 56.859 57.345 -0.261 0.000 1.334 310 W CB 0.549 29.462 29.460 -0.911 0.000 1.206 310 W HN 0.695 nan 8.180 nan 0.000 0.637 311 Y N -1.063 119.253 120.300 0.027 0.000 2.393 311 Y HA 0.190 4.739 4.550 -0.001 0.000 0.320 311 Y C -1.180 174.776 175.900 0.093 0.000 1.241 311 Y CA -1.514 56.607 58.100 0.035 0.000 1.122 311 Y CB 0.635 39.114 38.460 0.031 0.000 1.322 311 Y HN 0.324 nan 8.280 nan 0.000 0.441 312 D N 4.512 125.027 120.400 0.193 0.000 2.435 312 D HA 0.028 4.668 4.640 -0.001 0.000 0.230 312 D C 0.809 177.230 176.300 0.202 0.000 1.215 312 D CA 0.124 54.221 54.000 0.162 0.000 0.947 312 D CB 0.362 41.322 40.800 0.268 0.000 1.048 312 D HN 0.804 nan 8.370 nan 0.000 0.512 313 N N 3.150 121.873 118.700 0.038 0.000 2.247 313 N HA -0.250 4.489 4.740 -0.001 0.000 0.189 313 N C 0.795 176.424 175.510 0.199 0.000 1.009 313 N CA 1.251 54.391 53.050 0.149 0.000 0.872 313 N CB 0.057 38.512 38.487 -0.053 0.000 0.980 313 N HN 0.568 nan 8.380 nan 0.000 0.436 314 E N -0.221 120.113 120.200 0.222 0.000 2.057 314 E HA 0.046 4.396 4.350 -0.001 0.000 0.191 314 E C 1.643 178.383 176.600 0.234 0.000 0.959 314 E CA 0.213 56.755 56.400 0.237 0.000 0.828 314 E CB -0.279 29.613 29.700 0.321 0.000 0.800 314 E HN 0.165 nan 8.360 nan 0.000 0.460 315 F N 1.603 121.596 119.950 0.072 0.000 2.046 315 F HA -0.150 4.376 4.527 -0.000 0.000 0.297 315 F C 2.323 178.160 175.800 0.062 0.000 1.123 315 F CA 1.917 59.901 58.000 -0.027 0.000 1.199 315 F CB -0.513 38.443 39.000 -0.072 0.000 0.972 315 F HN 0.065 nan 8.300 nan 0.000 0.474 316 G N -1.622 107.359 108.800 0.301 0.000 2.440 316 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.218 316 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.218 316 G C 1.514 176.495 174.900 0.135 0.000 1.154 316 G CA 1.028 46.254 45.100 0.210 0.000 0.767 316 G HN 0.489 nan 8.290 nan 0.000 0.552 317 Y N 2.058 122.398 120.300 0.066 0.000 2.181 317 Y HA -0.146 4.403 4.550 -0.001 0.000 0.288 317 Y C 3.127 179.008 175.900 -0.031 0.000 1.146 317 Y CA 1.761 59.882 58.100 0.034 0.000 1.164 317 Y CB -0.182 38.318 38.460 0.067 0.000 0.982 317 Y HN 0.234 nan 8.280 nan 0.000 0.515 318 S N -0.064 115.638 115.700 0.003 0.000 2.359 318 S HA -0.294 4.176 4.470 -0.001 0.000 0.224 318 S C 1.860 176.327 174.600 -0.223 0.000 1.035 318 S CA 1.566 59.683 58.200 -0.139 0.000 1.018 318 S CB -0.435 62.629 63.200 -0.227 0.000 0.876 318 S HN 0.473 nan 8.310 nan 0.000 0.448 319 Q N 0.819 120.475 119.800 -0.239 0.000 2.096 319 Q HA -0.023 4.317 4.340 -0.001 0.000 0.204 319 Q C 2.238 178.141 176.000 -0.162 0.000 0.982 319 Q CA 1.251 56.940 55.803 -0.190 0.000 0.850 319 Q CB -0.052 28.608 28.738 -0.131 0.000 0.901 319 Q HN 0.148 nan 8.270 nan 0.000 0.422 320 R N -0.676 119.714 120.500 -0.183 0.000 2.148 320 R HA -0.039 4.301 4.340 -0.001 0.000 0.227 320 R C 2.143 178.284 176.300 -0.265 0.000 1.103 320 R CA 0.693 56.668 56.100 -0.208 0.000 0.983 320 R CB -0.885 29.279 30.300 -0.225 0.000 0.874 320 R HN 0.213 nan 8.270 nan 0.000 0.451 321 V N 1.451 121.166 119.914 -0.333 0.000 2.295 321 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 321 V C 2.359 178.341 176.094 -0.187 0.000 1.049 321 V CA 1.409 63.542 62.300 -0.279 0.000 1.024 321 V CB -0.346 31.327 31.823 -0.249 0.000 0.648 321 V HN 0.108 nan 8.190 nan 0.000 0.447 322 I N 0.182 120.654 120.570 -0.163 0.000 2.226 322 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 322 I C 2.299 178.335 176.117 -0.136 0.000 1.100 322 I CA 1.596 62.815 61.300 -0.136 0.000 1.374 322 I CB -1.408 36.523 38.000 -0.115 0.000 1.057 322 I HN 0.342 nan 8.210 nan 0.000 0.413 323 D N 0.755 121.077 120.400 -0.131 0.000 2.123 323 D HA -0.190 4.450 4.640 -0.001 0.000 0.196 323 D C 2.178 178.404 176.300 -0.124 0.000 0.992 323 D CA 0.988 54.920 54.000 -0.112 0.000 0.833 323 D CB -0.314 40.425 40.800 -0.102 0.000 0.954 323 D HN 0.202 nan 8.370 nan 0.000 0.455 324 L N 0.616 121.746 121.223 -0.155 0.000 2.093 324 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 324 L C 2.069 178.813 176.870 -0.210 0.000 1.085 324 L CA 1.241 55.972 54.840 -0.181 0.000 0.755 324 L CB -0.347 41.601 42.059 -0.185 0.000 0.904 324 L HN 0.004 nan 8.230 nan 0.000 0.435 325 I N -0.718 119.731 120.570 -0.201 0.000 2.252 325 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 325 I C 2.364 178.304 176.117 -0.294 0.000 1.102 325 I CA 1.221 62.369 61.300 -0.254 0.000 1.385 325 I CB -0.374 37.487 38.000 -0.232 0.000 1.064 325 I HN 0.228 nan 8.210 nan 0.000 0.414 326 K N -0.293 119.982 120.400 -0.208 0.000 2.147 326 K HA -0.252 4.068 4.320 -0.001 0.000 0.205 326 K C 2.118 178.628 176.600 -0.150 0.000 1.049 326 K CA 1.529 57.710 56.287 -0.176 0.000 0.936 326 K CB -0.297 32.135 32.500 -0.114 0.000 0.722 326 K HN 0.366 nan 8.250 nan 0.000 0.446 327 H N 0.666 119.604 119.070 -0.221 0.000 2.363 327 H HA 0.055 4.611 4.556 -0.001 0.000 0.301 327 H C 1.957 177.143 175.328 -0.237 0.000 1.074 327 H CA 1.558 57.484 56.048 -0.202 0.000 1.354 327 H CB 0.090 29.718 29.762 -0.223 0.000 1.397 327 H HN 0.019 nan 8.280 nan 0.000 0.516 328 M N 0.040 119.394 119.600 -0.410 0.000 2.117 328 M HA -0.204 4.275 4.480 -0.001 0.000 0.262 328 M C 2.241 178.425 176.300 -0.192 0.000 1.065 328 M CA 1.883 56.903 55.300 -0.468 0.000 1.114 328 M CB -0.165 32.171 32.600 -0.440 0.000 1.361 328 M HN 0.441 nan 8.290 nan 0.000 0.408 329 Q N -0.129 119.495 119.800 -0.293 0.000 2.167 329 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 329 Q C 1.990 177.907 176.000 -0.140 0.000 0.970 329 Q CA 1.047 56.702 55.803 -0.248 0.000 0.855 329 Q CB -0.206 28.281 28.738 -0.418 0.000 0.911 329 Q HN 0.477 nan 8.270 nan 0.000 0.438 330 K N 0.574 120.870 120.400 -0.173 0.000 2.217 330 K HA -0.073 4.246 4.320 -0.001 0.000 0.202 330 K C 1.760 178.290 176.600 -0.117 0.000 1.051 330 K CA 0.695 56.902 56.287 -0.134 0.000 0.952 330 K CB 0.324 32.739 32.500 -0.142 0.000 0.736 330 K HN 0.007 nan 8.250 nan 0.000 0.453 331 V N 1.283 121.111 119.914 -0.145 0.000 2.599 331 V HA -0.127 3.993 4.120 -0.001 0.000 0.245 331 V C 1.425 177.531 176.094 0.020 0.000 1.046 331 V CA 1.502 63.764 62.300 -0.064 0.000 1.065 331 V CB -0.165 31.643 31.823 -0.024 0.000 0.703 331 V HN 0.277 nan 8.190 nan 0.000 0.464 332 D N 0.262 120.709 120.400 0.079 0.000 2.144 332 D HA -0.060 4.580 4.640 -0.001 0.000 0.200 332 D C 1.216 177.555 176.300 0.064 0.000 0.978 332 D CA 1.092 55.161 54.000 0.114 0.000 0.833 332 D CB -0.020 40.920 40.800 0.232 0.000 0.961 332 D HN 0.313 nan 8.370 nan 0.000 0.470 333 S N 0.177 115.897 115.700 0.034 0.000 2.790 333 S HA 0.672 5.141 4.470 -0.001 0.000 0.202 333 S C -0.246 174.352 174.600 -0.004 0.000 1.383 333 S CA -0.475 57.736 58.200 0.018 0.000 1.026 333 S CB 0.838 64.045 63.200 0.012 0.000 1.253 333 S HN 0.304 nan 8.310 nan 0.000 0.489 334 A N 0.000 122.818 122.820 -0.003 0.000 2.254 334 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 334 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 334 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486