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 2vyv_1_C DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLDADYM AYMLKYDSTH DATA SEQUENCE GRFDGTVEVK DGHLIVNGKK IRVTAERDPA NLKWDEVGVD VVAEATGLFL DATA SEQUENCE TDETARKHIT AGAKKVVMTG PSKDNTPMFV KGANFDKYAG QDIVSNASXT DATA SEQUENCE TNCLAPLAKV INDNFGIIEG LMTTVHATTA TQKTVDGPSH KDWRGGRGAS DATA SEQUENCE QNIIPSSTGA AKAVGKVLPE LNGKLTGMAF RVPTPNVSVV DLTVRLEKAA DATA SEQUENCE TYEQIKAAVK AAAEGEMKGV LGYTEDDVVS TDFNGEVXTS VFDAKAGIAL DATA SEQUENCE NDNFVKLVSW YDNETGYSNK VLDLIAHISK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.679 174.700 -0.035 0.000 1.109 0 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 0 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 1 I N 2.185 122.727 120.570 -0.046 0.000 2.312 1 I HA 0.338 4.508 4.170 0.000 0.000 0.291 1 I C 0.393 176.474 176.117 -0.061 0.000 1.031 1 I CA -0.713 60.554 61.300 -0.056 0.000 1.293 1 I CB 1.029 38.987 38.000 -0.070 0.000 1.403 1 I HN 0.366 nan 8.210 nan 0.000 0.484 2 K N 6.443 126.811 120.400 -0.054 0.000 2.338 2 K HA 0.339 4.659 4.320 0.000 0.000 0.290 2 K C -0.559 175.991 176.600 -0.084 0.000 1.069 2 K CA -0.254 56.003 56.287 -0.050 0.000 0.941 2 K CB 1.056 33.544 32.500 -0.021 0.000 1.023 2 K HN 0.275 nan 8.250 nan 0.000 0.477 3 V N 1.495 121.352 119.914 -0.095 0.000 2.547 3 V HA 0.567 4.688 4.120 0.000 0.000 0.299 3 V C 0.711 176.716 176.094 -0.149 0.000 1.040 3 V CA -0.938 61.275 62.300 -0.145 0.000 0.913 3 V CB 1.945 33.691 31.823 -0.128 0.000 0.992 3 V HN 0.845 nan 8.190 nan 0.000 0.449 4 G N 3.381 111.988 108.800 -0.321 0.000 2.461 4 G HA2 0.733 4.693 3.960 0.000 0.000 0.323 4 G HA3 0.733 4.693 3.960 0.000 0.000 0.323 4 G C -1.047 173.634 174.900 -0.366 0.000 1.229 4 G CA -0.583 44.279 45.100 -0.396 0.000 0.941 4 G HN 0.593 nan 8.290 nan 0.000 0.477 5 I N 1.799 122.356 120.570 -0.022 0.000 2.354 5 I HA 0.204 4.374 4.170 0.000 0.000 0.292 5 I C -0.530 175.722 176.117 0.225 0.000 0.989 5 I CA -0.853 60.502 61.300 0.091 0.000 1.188 5 I CB 1.940 40.081 38.000 0.234 0.000 1.342 5 I HN 0.296 nan 8.210 nan 0.000 0.457 6 N N 4.678 123.493 118.700 0.191 0.000 2.444 6 N HA 0.568 5.308 4.740 0.000 0.000 0.262 6 N C -0.331 175.342 175.510 0.271 0.000 0.974 6 N CA 0.202 53.443 53.050 0.319 0.000 0.933 6 N CB 1.338 40.071 38.487 0.411 0.000 1.137 6 N HN 0.839 nan 8.380 nan 0.000 0.498 7 G N 2.834 111.793 108.800 0.266 0.000 3.391 7 G HA2 -0.209 3.751 3.960 0.000 0.000 0.683 7 G HA3 -0.209 3.751 3.960 0.000 0.000 0.683 7 G C -0.692 174.372 174.900 0.273 0.000 1.071 7 G CA -0.755 44.480 45.100 0.225 0.000 0.904 7 G HN 0.496 nan 8.290 nan 0.000 0.452 8 F N 4.136 124.113 119.950 0.045 0.000 2.894 8 F HA 0.521 5.048 4.527 -0.001 0.000 0.310 8 F C 1.257 177.050 175.800 -0.013 0.000 1.204 8 F CA -0.212 57.790 58.000 0.003 0.000 1.290 8 F CB -0.120 38.851 39.000 -0.048 0.000 1.317 8 F HN 0.662 nan 8.300 nan 0.000 0.545 9 G N 0.919 109.713 108.800 -0.009 0.000 2.546 9 G HA2 0.101 4.061 3.960 0.000 0.000 0.239 9 G HA3 0.101 4.061 3.960 0.000 0.000 0.239 9 G C 1.171 175.991 174.900 -0.134 0.000 1.476 9 G CA -0.301 44.762 45.100 -0.062 0.000 1.064 9 G HN 0.132 nan 8.290 nan 0.000 0.561 10 R N -0.833 119.632 120.500 -0.058 0.000 2.070 10 R HA -0.019 4.322 4.340 0.000 0.000 0.233 10 R C 2.525 178.816 176.300 -0.013 0.000 1.137 10 R CA 0.737 56.815 56.100 -0.037 0.000 0.945 10 R CB -0.994 29.318 30.300 0.020 0.000 0.845 10 R HN 0.414 nan 8.270 nan 0.000 0.430 11 I N 0.122 120.715 120.570 0.039 0.000 2.142 11 I HA -0.136 4.035 4.170 0.000 0.000 0.240 11 I C 2.426 178.588 176.117 0.074 0.000 1.078 11 I CA 1.637 62.995 61.300 0.097 0.000 1.343 11 I CB -1.825 36.276 38.000 0.168 0.000 1.046 11 I HN 0.224 nan 8.210 nan 0.000 0.405 12 G N 0.647 109.485 108.800 0.062 0.000 2.513 12 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 12 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 12 G C 1.957 176.885 174.900 0.047 0.000 1.160 12 G CA 0.912 46.083 45.100 0.117 0.000 0.767 12 G HN 0.289 nan 8.290 nan 0.000 0.571 13 R N -0.525 119.789 120.500 -0.310 0.000 2.092 13 R HA 0.057 4.398 4.340 0.000 0.000 0.231 13 R C 2.510 178.770 176.300 -0.066 0.000 1.119 13 R CA 0.914 56.729 56.100 -0.475 0.000 0.970 13 R CB -0.160 29.706 30.300 -0.723 0.000 0.864 13 R HN 0.312 nan 8.270 nan 0.000 0.440 14 I N -0.266 120.289 120.570 -0.024 0.000 2.406 14 I HA -0.133 4.037 4.170 0.000 0.000 0.249 14 I C 2.159 178.315 176.117 0.064 0.000 1.122 14 I CA 0.904 62.207 61.300 0.005 0.000 1.431 14 I CB -0.863 37.115 38.000 -0.037 0.000 1.087 14 I HN -0.040 nan 8.210 nan 0.000 0.424 15 V N 1.132 121.102 119.914 0.093 0.000 2.282 15 V HA -0.329 3.791 4.120 0.000 0.000 0.249 15 V C 2.446 178.622 176.094 0.138 0.000 1.057 15 V CA 2.086 64.445 62.300 0.099 0.000 1.032 15 V CB -0.745 31.141 31.823 0.105 0.000 0.645 15 V HN 0.278 nan 8.190 nan 0.000 0.447 16 F N 0.867 120.866 119.950 0.082 0.000 2.102 16 F HA -0.175 4.353 4.527 0.001 0.000 0.298 16 F C 2.598 178.473 175.800 0.125 0.000 1.105 16 F CA 1.833 59.909 58.000 0.127 0.000 1.239 16 F CB -0.257 38.888 39.000 0.241 0.000 0.991 16 F HN -0.035 nan 8.300 nan 0.000 0.474 17 R N -0.209 120.525 120.500 0.391 0.000 2.092 17 R HA -0.093 4.247 4.340 0.000 0.000 0.231 17 R C 2.356 178.744 176.300 0.145 0.000 1.119 17 R CA 1.141 57.452 56.100 0.350 0.000 0.970 17 R CB -0.724 29.743 30.300 0.278 0.000 0.864 17 R HN 0.374 nan 8.270 nan 0.000 0.440 18 A N 0.896 123.758 122.820 0.071 0.000 2.014 18 A HA 0.022 4.342 4.320 0.000 0.000 0.218 18 A C 2.270 179.844 177.584 -0.016 0.000 1.163 18 A CA 1.241 53.287 52.037 0.016 0.000 0.652 18 A CB -0.324 18.679 19.000 0.006 0.000 0.808 18 A HN 0.363 nan 8.150 nan 0.000 0.449 19 A N -0.656 122.134 122.820 -0.049 0.000 1.972 19 A HA -0.163 4.157 4.320 0.000 0.000 0.219 19 A C 1.990 179.505 177.584 -0.115 0.000 1.169 19 A CA 1.529 53.499 52.037 -0.112 0.000 0.635 19 A CB -0.358 18.517 19.000 -0.209 0.000 0.810 19 A HN 0.489 nan 8.150 nan 0.000 0.446 20 Q N 0.028 119.775 119.800 -0.090 0.000 2.297 20 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 20 Q C 1.304 177.285 176.000 -0.033 0.000 0.962 20 Q CA 1.293 57.067 55.803 -0.048 0.000 0.879 20 Q CB -0.266 28.501 28.738 0.048 0.000 0.947 20 Q HN 0.750 nan 8.270 nan 0.000 0.462 21 K N 0.251 120.633 120.400 -0.030 0.000 2.426 21 K HA 0.109 4.429 4.320 0.000 0.000 0.193 21 K C 0.482 177.065 176.600 -0.028 0.000 1.028 21 K CA 0.057 56.327 56.287 -0.028 0.000 1.047 21 K CB 0.446 32.932 32.500 -0.023 0.000 0.821 21 K HN -0.003 nan 8.250 nan 0.000 0.513 22 R N 0.435 120.914 120.500 -0.035 0.000 2.474 22 R HA 0.120 4.460 4.340 0.000 0.000 0.295 22 R C 0.974 177.253 176.300 -0.035 0.000 0.980 22 R CA -0.132 55.948 56.100 -0.034 0.000 0.934 22 R CB 1.468 31.744 30.300 -0.039 0.000 1.101 22 R HN 0.060 nan 8.270 nan 0.000 0.469 23 S N 0.211 115.894 115.700 -0.027 0.000 2.470 23 S HA -0.094 4.377 4.470 0.000 0.000 0.222 23 S C 1.114 175.697 174.600 -0.027 0.000 1.024 23 S CA 0.481 58.666 58.200 -0.025 0.000 0.931 23 S CB 0.112 63.301 63.200 -0.019 0.000 0.791 23 S HN 0.741 nan 8.310 nan 0.000 0.513 24 D N 1.377 121.760 120.400 -0.029 0.000 2.317 24 D HA 0.088 4.728 4.640 0.000 0.000 0.211 24 D C 0.562 176.837 176.300 -0.042 0.000 0.966 24 D CA 0.284 54.265 54.000 -0.032 0.000 0.876 24 D CB -0.093 40.690 40.800 -0.028 0.000 0.927 24 D HN 0.460 nan 8.370 nan 0.000 0.519 25 I N 0.407 120.947 120.570 -0.050 0.000 2.498 25 I HA 0.287 4.457 4.170 0.000 0.000 0.290 25 I C -0.528 175.543 176.117 -0.077 0.000 1.032 25 I CA -0.736 60.525 61.300 -0.065 0.000 1.073 25 I CB 2.406 40.363 38.000 -0.071 0.000 1.251 25 I HN -0.276 nan 8.210 nan 0.000 0.426 26 E N 6.234 126.387 120.200 -0.078 0.000 2.218 26 E HA 0.430 4.780 4.350 0.000 0.000 0.263 26 E C -1.094 175.451 176.600 -0.093 0.000 0.879 26 E CA -0.832 55.517 56.400 -0.085 0.000 0.762 26 E CB 2.647 32.318 29.700 -0.050 0.000 1.166 26 E HN 0.319 nan 8.360 nan 0.000 0.415 27 I N 3.988 124.472 120.570 -0.144 0.000 2.396 27 I HA -0.003 4.167 4.170 0.000 0.000 0.289 27 I C 1.324 177.439 176.117 -0.005 0.000 1.056 27 I CA 0.197 61.438 61.300 -0.098 0.000 1.365 27 I CB 0.759 38.635 38.000 -0.207 0.000 1.407 27 I HN 0.465 nan 8.210 nan 0.000 0.509 28 V N 3.074 123.014 119.914 0.044 0.000 3.379 28 V HA 0.603 4.723 4.120 0.000 0.000 0.249 28 V C 0.653 176.820 176.094 0.122 0.000 1.184 28 V CA 0.266 62.612 62.300 0.077 0.000 1.106 28 V CB 0.281 32.144 31.823 0.067 0.000 0.826 28 V HN 0.715 nan 8.190 nan 0.000 0.465 29 A N 0.290 123.214 122.820 0.173 0.000 2.549 29 A HA 0.883 5.203 4.320 0.000 0.000 0.297 29 A C -1.197 176.533 177.584 0.244 0.000 1.061 29 A CA -0.593 51.572 52.037 0.214 0.000 0.690 29 A CB 1.761 20.957 19.000 0.326 0.000 1.287 29 A HN 0.322 nan 8.150 nan 0.000 0.402 30 I N 1.085 121.729 120.570 0.124 0.000 2.608 30 I HA 0.445 4.616 4.170 0.000 0.000 0.295 30 I C -0.392 175.769 176.117 0.073 0.000 1.049 30 I CA -0.716 60.633 61.300 0.082 0.000 1.063 30 I CB 2.448 40.303 38.000 -0.241 0.000 1.248 30 I HN 0.693 nan 8.210 nan 0.000 0.424 31 N N 3.444 122.250 118.700 0.177 0.000 2.314 31 N HA 0.531 5.271 4.740 0.000 0.000 0.294 31 N C -1.592 174.001 175.510 0.138 0.000 1.029 31 N CA -0.242 52.878 53.050 0.117 0.000 0.845 31 N CB 1.512 40.086 38.487 0.144 0.000 1.321 31 N HN 0.667 nan 8.380 nan 0.000 0.481 32 D N 1.856 122.309 120.400 0.088 0.000 2.713 32 D HA 0.223 4.863 4.640 0.000 0.000 0.306 32 D C -0.958 175.394 176.300 0.086 0.000 1.299 32 D CA -0.413 53.655 54.000 0.113 0.000 0.823 32 D CB 0.924 41.804 40.800 0.133 0.000 1.353 32 D HN 0.430 nan 8.370 nan 0.000 0.447 33 L N 1.587 122.869 121.223 0.098 0.000 2.934 33 L HA 0.367 4.707 4.340 0.000 0.000 0.233 33 L C -0.467 176.471 176.870 0.113 0.000 1.358 33 L CA 0.117 55.012 54.840 0.091 0.000 1.233 33 L CB -0.498 41.616 42.059 0.092 0.000 1.594 33 L HN 0.037 nan 8.230 nan 0.000 0.439 34 L N -1.001 120.284 121.223 0.102 0.000 2.476 34 L HA 0.384 4.724 4.340 0.000 0.000 0.269 34 L C -0.303 176.627 176.870 0.100 0.000 0.965 34 L CA -0.924 54.004 54.840 0.147 0.000 0.845 34 L CB 2.099 44.226 42.059 0.115 0.000 1.259 34 L HN -0.043 nan 8.230 nan 0.000 0.403 35 D N 1.667 122.145 120.400 0.129 0.000 2.749 35 D HA -0.054 4.587 4.640 0.000 0.000 0.222 35 D C 1.077 177.423 176.300 0.078 0.000 1.131 35 D CA 1.027 55.084 54.000 0.094 0.000 0.845 35 D CB 1.304 42.175 40.800 0.117 0.000 1.196 35 D HN 0.674 nan 8.370 nan 0.000 0.503 36 A N 3.778 126.614 122.820 0.026 0.000 1.933 36 A HA -0.203 4.117 4.320 0.000 0.000 0.218 36 A C 1.792 179.401 177.584 0.043 0.000 1.175 36 A CA 1.636 53.670 52.037 -0.005 0.000 0.628 36 A CB -0.250 18.736 19.000 -0.024 0.000 0.814 36 A HN 0.721 nan 8.150 nan 0.000 0.444 37 D N -1.726 118.724 120.400 0.083 0.000 2.144 37 D HA -0.142 4.498 4.640 0.000 0.000 0.200 37 D C 1.665 178.103 176.300 0.229 0.000 0.978 37 D CA 1.333 55.406 54.000 0.122 0.000 0.833 37 D CB -0.223 40.632 40.800 0.091 0.000 0.961 37 D HN 0.540 nan 8.370 nan 0.000 0.470 38 Y N 1.374 121.715 120.300 0.068 0.000 2.220 38 Y HA -0.018 4.531 4.550 -0.001 0.000 0.291 38 Y C 2.363 178.377 175.900 0.190 0.000 1.129 38 Y CA 0.761 58.934 58.100 0.122 0.000 1.161 38 Y CB -0.448 38.058 38.460 0.076 0.000 0.997 38 Y HN -0.142 nan 8.280 nan 0.000 0.522 39 M N -0.692 118.978 119.600 0.118 0.000 2.108 39 M HA -0.251 4.229 4.480 0.000 0.000 0.261 39 M C 2.393 178.730 176.300 0.061 0.000 1.066 39 M CA 1.827 57.147 55.300 0.033 0.000 1.107 39 M CB -0.615 31.850 32.600 -0.225 0.000 1.356 39 M HN 0.330 nan 8.290 nan 0.000 0.406 40 A N -0.386 122.463 122.820 0.048 0.000 1.877 40 A HA -0.235 4.085 4.320 0.000 0.000 0.216 40 A C 1.999 179.642 177.584 0.098 0.000 1.186 40 A CA 1.592 53.643 52.037 0.024 0.000 0.620 40 A CB -1.180 17.849 19.000 0.048 0.000 0.822 40 A HN 0.599 nan 8.150 nan 0.000 0.443 41 Y N 0.179 120.552 120.300 0.122 0.000 2.165 41 Y HA -0.219 4.328 4.550 -0.005 0.000 0.286 41 Y C 2.262 178.272 175.900 0.183 0.000 1.155 41 Y CA 2.274 60.509 58.100 0.225 0.000 1.164 41 Y CB -0.299 38.352 38.460 0.319 0.000 0.978 41 Y HN 0.283 nan 8.280 nan 0.000 0.513 42 M N -1.037 118.606 119.600 0.071 0.000 2.319 42 M HA -0.091 4.389 4.480 0.000 0.000 0.265 42 M C 1.998 178.199 176.300 -0.164 0.000 1.068 42 M CA 1.200 56.437 55.300 -0.105 0.000 1.118 42 M CB -0.200 32.325 32.600 -0.125 0.000 1.395 42 M HN 0.435 nan 8.290 nan 0.000 0.435 43 L N 0.469 121.627 121.223 -0.108 0.000 2.095 43 L HA -0.074 4.266 4.340 0.000 0.000 0.204 43 L C 2.271 178.998 176.870 -0.239 0.000 1.080 43 L CA 1.854 56.566 54.840 -0.214 0.000 0.759 43 L CB -0.550 41.332 42.059 -0.294 0.000 0.914 43 L HN 0.112 nan 8.230 nan 0.000 0.439 44 K N -1.308 118.936 120.400 -0.260 0.000 2.026 44 K HA -0.165 4.155 4.320 0.000 0.000 0.208 44 K C -0.347 176.007 176.600 -0.410 0.000 1.048 44 K CA 1.271 57.356 56.287 -0.338 0.000 0.929 44 K CB -0.153 32.034 32.500 -0.522 0.000 0.713 44 K HN 0.263 nan 8.250 nan 0.000 0.439 45 Y N 0.143 120.333 120.300 -0.184 0.000 2.341 45 Y HA 0.332 4.887 4.550 0.009 0.000 0.337 45 Y C -1.042 174.759 175.900 -0.165 0.000 1.014 45 Y CA -1.121 56.868 58.100 -0.185 0.000 1.111 45 Y CB 1.789 40.049 38.460 -0.333 0.000 1.194 45 Y HN 0.023 nan 8.280 nan 0.000 0.462 46 D N -0.107 120.345 120.400 0.087 0.000 2.936 46 D HA 0.344 4.985 4.640 0.000 0.000 0.238 46 D C -0.025 176.299 176.300 0.041 0.000 1.248 46 D CA -0.204 53.824 54.000 0.047 0.000 0.903 46 D CB 1.593 42.440 40.800 0.079 0.000 1.544 46 D HN 0.422 nan 8.370 nan 0.000 0.543 47 S N 0.999 116.705 115.700 0.010 0.000 2.383 47 S HA -0.108 4.362 4.470 0.000 0.000 0.227 47 S C 1.626 176.193 174.600 -0.055 0.000 1.026 47 S CA 1.235 59.429 58.200 -0.009 0.000 0.981 47 S CB 0.025 63.218 63.200 -0.011 0.000 0.818 47 S HN 0.630 nan 8.310 nan 0.000 0.472 48 T N 0.475 114.958 114.554 -0.117 0.000 2.901 48 T HA 0.054 4.404 4.350 0.000 0.000 0.252 48 T C 1.078 175.555 174.700 -0.371 0.000 1.035 48 T CA 0.718 62.639 62.100 -0.298 0.000 1.142 48 T CB -0.150 68.432 68.868 -0.477 0.000 0.869 48 T HN 0.438 nan 8.240 nan 0.000 0.442 49 H N 0.470 119.548 119.070 0.013 0.000 2.542 49 H HA 0.461 5.017 4.556 0.000 0.000 0.283 49 H C 1.450 176.792 175.328 0.023 0.000 1.059 49 H CA 0.375 56.434 56.048 0.018 0.000 1.162 49 H CB 0.025 29.803 29.762 0.027 0.000 1.539 49 H HN 0.507 nan 8.280 nan 0.000 0.543 50 G N 1.716 110.571 108.800 0.092 0.000 2.693 50 G HA2 -0.267 3.693 3.960 0.000 0.000 0.226 50 G HA3 -0.267 3.693 3.960 0.000 0.000 0.226 50 G C -0.310 174.643 174.900 0.087 0.000 1.354 50 G CA -0.803 44.343 45.100 0.076 0.000 0.873 50 G HN 0.340 nan 8.290 nan 0.000 0.562 51 R N -0.844 119.695 120.500 0.064 0.000 2.490 51 R HA 0.358 4.698 4.340 0.000 0.000 0.280 51 R C 0.472 176.808 176.300 0.061 0.000 1.077 51 R CA -0.407 55.714 56.100 0.035 0.000 1.065 51 R CB 0.487 30.790 30.300 0.006 0.000 1.003 51 R HN 0.478 nan 8.270 nan 0.000 0.470 52 F N 2.350 122.246 119.950 -0.090 0.000 2.612 52 F HA -0.126 4.400 4.527 -0.002 0.000 0.389 52 F C 0.459 176.241 175.800 -0.030 0.000 1.055 52 F CA -0.015 57.956 58.000 -0.047 0.000 1.232 52 F CB 0.169 39.132 39.000 -0.061 0.000 1.044 52 F HN 0.416 nan 8.300 nan 0.000 0.560 53 D N 4.630 124.627 120.400 -0.671 0.000 2.468 53 D HA 0.528 5.168 4.640 0.000 0.000 0.218 53 D C 0.048 175.807 176.300 -0.900 0.000 1.155 53 D CA 0.709 54.374 54.000 -0.559 0.000 0.924 53 D CB -0.020 40.587 40.800 -0.322 0.000 1.029 53 D HN 0.921 nan 8.370 nan 0.000 0.515 54 G N 1.518 109.932 108.800 -0.644 0.000 2.368 54 G HA2 0.300 4.260 3.960 0.000 0.000 0.302 54 G HA3 0.300 4.260 3.960 0.000 0.000 0.302 54 G C -0.717 174.210 174.900 0.044 0.000 1.329 54 G CA -0.372 44.476 45.100 -0.421 0.000 0.935 54 G HN 0.518 nan 8.290 nan 0.000 0.590 55 T N -2.298 112.404 114.554 0.246 0.000 2.829 55 T HA 0.754 5.104 4.350 0.000 0.000 0.282 55 T C -0.439 174.439 174.700 0.298 0.000 0.990 55 T CA -0.405 61.835 62.100 0.233 0.000 1.028 55 T CB 1.890 70.837 68.868 0.131 0.000 0.951 55 T HN 1.993 nan 8.240 nan 0.000 0.460 56 V N 1.602 121.625 119.914 0.182 0.000 2.686 56 V HA 0.716 4.836 4.120 0.000 0.000 0.306 56 V C -1.188 174.940 176.094 0.056 0.000 1.065 56 V CA -0.517 61.827 62.300 0.074 0.000 0.894 56 V CB 1.604 33.389 31.823 -0.063 0.000 1.004 56 V HN 1.128 nan 8.190 nan 0.000 0.424 57 E N 3.550 123.779 120.200 0.050 0.000 2.383 57 E HA 0.639 4.989 4.350 0.000 0.000 0.275 57 E C -1.946 174.684 176.600 0.050 0.000 0.918 57 E CA -0.707 55.726 56.400 0.054 0.000 0.764 57 E CB 2.727 32.463 29.700 0.059 0.000 1.252 57 E HN 0.543 nan 8.360 nan 0.000 0.449 58 V N 3.663 123.612 119.914 0.058 0.000 2.304 58 V HA 0.290 4.410 4.120 0.000 0.000 0.278 58 V C -0.256 175.881 176.094 0.071 0.000 1.018 58 V CA -0.569 61.769 62.300 0.064 0.000 0.814 58 V CB 1.102 32.961 31.823 0.060 0.000 1.021 58 V HN 0.440 nan 8.190 nan 0.000 0.440 59 K N 3.997 124.447 120.400 0.084 0.000 2.334 59 K HA 0.444 4.764 4.320 0.000 0.000 0.265 59 K C -0.016 176.619 176.600 0.058 0.000 1.039 59 K CA -0.050 56.271 56.287 0.058 0.000 0.920 59 K CB 0.638 33.159 32.500 0.035 0.000 1.160 59 K HN 0.733 nan 8.250 nan 0.000 0.451 60 D N 1.668 122.098 120.400 0.051 0.000 2.511 60 D HA -0.123 4.517 4.640 0.000 0.000 0.250 60 D C -0.208 176.147 176.300 0.091 0.000 0.782 60 D CA 1.790 55.817 54.000 0.045 0.000 1.711 60 D CB -1.365 39.416 40.800 -0.033 0.000 1.347 60 D HN 0.802 nan 8.370 nan 0.000 0.692 61 G N -1.954 106.938 108.800 0.154 0.000 2.325 61 G HA2 0.535 4.495 3.960 0.000 0.000 0.297 61 G HA3 0.535 4.495 3.960 0.000 0.000 0.297 61 G C -1.587 173.405 174.900 0.153 0.000 1.448 61 G CA 0.353 45.614 45.100 0.268 0.000 0.838 61 G HN 0.798 nan 8.290 nan 0.000 0.579 62 H N -2.182 116.888 119.070 -0.001 0.000 3.768 62 H HA -0.074 4.481 4.556 -0.000 0.000 0.398 62 H C -0.336 174.992 175.328 -0.000 0.000 1.237 62 H CA 0.019 56.068 56.048 0.001 0.000 1.411 62 H CB -0.958 28.808 29.762 0.007 0.000 1.400 62 H HN 0.844 nan 8.280 nan 0.000 0.436 63 L N 4.417 125.654 121.223 0.023 0.000 2.369 63 L HA 0.352 4.692 4.340 0.000 0.000 0.279 63 L C -0.461 176.438 176.870 0.047 0.000 1.108 63 L CA -0.019 54.825 54.840 0.005 0.000 0.852 63 L CB 0.105 42.118 42.059 -0.076 0.000 1.169 63 L HN 0.453 nan 8.230 nan 0.000 0.452 64 I N 7.007 127.612 120.570 0.059 0.000 2.382 64 I HA 0.368 4.538 4.170 0.000 0.000 0.286 64 I C -0.436 175.731 176.117 0.083 0.000 1.002 64 I CA -0.521 60.826 61.300 0.079 0.000 1.135 64 I CB 1.453 39.501 38.000 0.079 0.000 1.288 64 I HN 0.227 nan 8.210 nan 0.000 0.448 65 V N 6.397 126.383 119.914 0.120 0.000 2.540 65 V HA 0.417 4.537 4.120 0.000 0.000 0.302 65 V C 0.402 176.616 176.094 0.200 0.000 1.035 65 V CA -0.874 61.532 62.300 0.177 0.000 0.873 65 V CB 1.602 33.572 31.823 0.245 0.000 0.992 65 V HN 0.778 nan 8.190 nan 0.000 0.428 66 N N 3.749 122.585 118.700 0.227 0.000 2.708 66 N HA -0.246 4.494 4.740 0.000 0.000 0.251 66 N C 1.272 176.845 175.510 0.104 0.000 1.017 66 N CA 1.558 54.706 53.050 0.163 0.000 0.742 66 N CB -0.978 37.608 38.487 0.165 0.000 0.943 66 N HN 1.560 nan 8.380 nan 0.000 0.539 67 G N -1.689 107.168 108.800 0.095 0.000 2.304 67 G HA2 -0.358 3.602 3.960 0.000 0.000 0.252 67 G HA3 -0.358 3.602 3.960 0.000 0.000 0.252 67 G C 0.037 174.978 174.900 0.069 0.000 1.014 67 G CA 0.818 45.960 45.100 0.069 0.000 0.619 67 G HN 0.406 nan 8.290 nan 0.000 0.525 68 K N 1.384 121.832 120.400 0.081 0.000 2.172 68 K HA 0.393 4.714 4.320 0.000 0.000 0.276 68 K C 0.336 176.989 176.600 0.088 0.000 1.013 68 K CA -0.457 55.875 56.287 0.075 0.000 0.913 68 K CB 1.342 33.883 32.500 0.068 0.000 1.055 68 K HN 0.364 nan 8.250 nan 0.000 0.461 69 K N 2.688 123.138 120.400 0.083 0.000 2.322 69 K HA 0.264 4.584 4.320 0.000 0.000 0.283 69 K C 0.071 176.723 176.600 0.087 0.000 1.042 69 K CA -0.284 56.061 56.287 0.096 0.000 0.958 69 K CB 0.526 33.092 32.500 0.111 0.000 0.984 69 K HN 0.306 nan 8.250 nan 0.000 0.473 70 I N 2.912 123.527 120.570 0.074 0.000 2.406 70 I HA 0.252 4.422 4.170 0.000 0.000 0.290 70 I C 0.265 176.382 176.117 -0.001 0.000 0.999 70 I CA -0.694 60.643 61.300 0.060 0.000 1.124 70 I CB 1.445 39.491 38.000 0.077 0.000 1.289 70 I HN 0.596 nan 8.210 nan 0.000 0.441 71 R N 5.123 125.626 120.500 0.006 0.000 2.347 71 R HA 0.488 4.828 4.340 0.000 0.000 0.304 71 R C -1.318 174.940 176.300 -0.069 0.000 1.072 71 R CA -0.248 55.824 56.100 -0.046 0.000 0.980 71 R CB 0.914 31.206 30.300 -0.013 0.000 0.986 71 R HN 0.437 nan 8.270 nan 0.000 0.448 72 V N 4.911 124.752 119.914 -0.122 0.000 2.357 72 V HA 0.295 4.416 4.120 0.000 0.000 0.284 72 V C 0.168 176.195 176.094 -0.111 0.000 1.018 72 V CA -0.550 61.677 62.300 -0.123 0.000 0.841 72 V CB 1.473 33.215 31.823 -0.135 0.000 0.991 72 V HN 0.998 nan 8.190 nan 0.000 0.437 73 T N 1.515 116.010 114.554 -0.098 0.000 2.930 73 T HA 0.827 5.177 4.350 0.000 0.000 0.290 73 T C -0.121 174.545 174.700 -0.056 0.000 1.052 73 T CA -0.400 61.642 62.100 -0.097 0.000 1.017 73 T CB 2.326 71.101 68.868 -0.155 0.000 1.137 73 T HN 0.866 nan 8.240 nan 0.000 0.511 74 A N 1.263 124.058 122.820 -0.042 0.000 3.129 74 A HA 0.502 4.822 4.320 0.000 0.000 0.282 74 A C -0.092 177.492 177.584 -0.000 0.000 0.948 74 A CA -0.646 51.389 52.037 -0.004 0.000 1.027 74 A CB 0.081 19.085 19.000 0.006 0.000 1.123 74 A HN 0.667 nan 8.150 nan 0.000 0.485 75 E N 0.716 120.908 120.200 -0.013 0.000 2.194 75 E HA 0.238 4.588 4.350 0.000 0.000 0.284 75 E C 0.588 177.215 176.600 0.045 0.000 1.035 75 E CA -0.397 55.996 56.400 -0.011 0.000 0.836 75 E CB 1.128 30.788 29.700 -0.067 0.000 1.070 75 E HN 0.480 nan 8.360 nan 0.000 0.401 76 R N 1.159 121.692 120.500 0.056 0.000 2.075 76 R HA -0.098 4.242 4.340 0.000 0.000 0.232 76 R C 0.315 176.689 176.300 0.123 0.000 1.126 76 R CA 0.880 57.044 56.100 0.106 0.000 0.963 76 R CB 0.146 30.499 30.300 0.087 0.000 0.858 76 R HN 0.356 nan 8.270 nan 0.000 0.435 77 D N 0.217 120.639 120.400 0.038 0.000 2.347 77 D HA 0.110 4.751 4.640 0.000 0.000 0.235 77 D C -1.868 174.373 176.300 -0.098 0.000 1.149 77 D CA -2.480 51.500 54.000 -0.033 0.000 0.850 77 D CB 1.587 42.361 40.800 -0.043 0.000 1.061 77 D HN -0.190 nan 8.370 nan 0.000 0.487 78 P HA -0.167 nan 4.420 nan 0.000 0.217 78 P C 0.955 178.144 177.300 -0.185 0.000 1.148 78 P CA 1.222 64.183 63.100 -0.232 0.000 0.828 78 P CB 0.167 31.458 31.700 -0.682 0.000 0.783 79 A N -0.566 122.136 122.820 -0.196 0.000 2.076 79 A HA -0.163 4.157 4.320 0.000 0.000 0.220 79 A C 1.454 178.981 177.584 -0.096 0.000 1.160 79 A CA 1.440 53.404 52.037 -0.122 0.000 0.653 79 A CB -1.007 17.927 19.000 -0.109 0.000 0.801 79 A HN 0.181 nan 8.150 nan 0.000 0.455 80 N N -0.259 118.374 118.700 -0.111 0.000 2.451 80 N HA 0.305 5.046 4.740 0.000 0.000 0.264 80 N C 0.528 175.930 175.510 -0.180 0.000 1.167 80 N CA 0.093 53.075 53.050 -0.114 0.000 0.898 80 N CB 0.564 39.000 38.487 -0.086 0.000 1.176 80 N HN 0.455 nan 8.380 nan 0.000 0.507 81 L N 0.116 121.178 121.223 -0.267 0.000 2.408 81 L HA 0.156 4.496 4.340 0.000 0.000 0.215 81 L C 0.281 176.830 176.870 -0.535 0.000 1.081 81 L CA 0.128 54.644 54.840 -0.541 0.000 0.840 81 L CB -0.023 41.459 42.059 -0.961 0.000 1.002 81 L HN 0.031 nan 8.230 nan 0.000 0.468 82 K N -0.655 119.564 120.400 -0.302 0.000 3.257 82 K HA -0.248 4.072 4.320 0.000 0.000 0.270 82 K C 0.283 176.824 176.600 -0.099 0.000 0.984 82 K CA 0.423 56.623 56.287 -0.145 0.000 0.739 82 K CB -1.837 30.596 32.500 -0.112 0.000 1.351 82 K HN 0.331 nan 8.250 nan 0.000 0.463 83 W N 1.274 122.590 121.300 0.027 0.000 2.342 83 W HA -0.225 4.434 4.660 -0.001 0.000 0.297 83 W C 2.190 178.716 176.519 0.011 0.000 1.213 83 W CA 1.153 58.510 57.345 0.021 0.000 1.251 83 W CB -0.182 29.294 29.460 0.027 0.000 1.136 83 W HN 0.518 nan 8.180 nan 0.000 0.526 84 D N 0.504 121.041 120.400 0.230 0.000 2.221 84 D HA -0.249 4.391 4.640 0.000 0.000 0.204 84 D C 1.386 177.741 176.300 0.091 0.000 0.982 84 D CA 1.457 55.536 54.000 0.132 0.000 0.857 84 D CB -0.875 39.981 40.800 0.093 0.000 0.934 84 D HN 0.288 nan 8.370 nan 0.000 0.475 85 E N -0.415 119.827 120.200 0.070 0.000 2.409 85 E HA -0.029 4.321 4.350 0.000 0.000 0.198 85 E C 1.567 178.197 176.600 0.050 0.000 1.024 85 E CA 0.096 56.520 56.400 0.040 0.000 0.861 85 E CB 0.317 30.021 29.700 0.006 0.000 0.788 85 E HN 0.145 nan 8.360 nan 0.000 0.521 86 V N -1.634 118.330 119.914 0.084 0.000 3.548 86 V HA 0.291 4.411 4.120 0.000 0.000 0.279 86 V C 0.641 176.788 176.094 0.088 0.000 1.446 86 V CA 0.771 63.123 62.300 0.087 0.000 1.023 86 V CB 1.043 32.930 31.823 0.107 0.000 0.820 86 V HN 0.321 nan 8.190 nan 0.000 0.438 87 G N 0.880 109.740 108.800 0.099 0.000 2.270 87 G HA2 -0.157 3.803 3.960 0.000 0.000 0.224 87 G HA3 -0.157 3.803 3.960 0.000 0.000 0.224 87 G C -0.113 174.823 174.900 0.060 0.000 1.079 87 G CA 0.083 45.225 45.100 0.070 0.000 0.807 87 G HN 0.498 nan 8.290 nan 0.000 0.492 88 V N 0.982 120.952 119.914 0.094 0.000 2.488 88 V HA 0.283 4.403 4.120 0.000 0.000 0.277 88 V C 1.110 177.182 176.094 -0.036 0.000 1.046 88 V CA 0.331 62.640 62.300 0.015 0.000 0.986 88 V CB 1.344 33.168 31.823 0.001 0.000 0.989 88 V HN 0.413 nan 8.190 nan 0.000 0.475 89 D N 3.296 123.649 120.400 -0.078 0.000 2.320 89 D HA 0.058 4.699 4.640 0.000 0.000 0.228 89 D C 0.365 176.582 176.300 -0.138 0.000 0.978 89 D CA 0.929 54.880 54.000 -0.081 0.000 0.905 89 D CB 0.358 41.117 40.800 -0.068 0.000 1.051 89 D HN 0.369 nan 8.370 nan 0.000 0.471 90 V N 1.886 121.692 119.914 -0.180 0.000 2.483 90 V HA 0.315 4.435 4.120 0.000 0.000 0.295 90 V C 0.091 175.972 176.094 -0.355 0.000 1.035 90 V CA -0.762 61.404 62.300 -0.224 0.000 0.896 90 V CB 2.517 34.233 31.823 -0.178 0.000 0.986 90 V HN -0.156 nan 8.190 nan 0.000 0.447 91 V N 3.825 123.476 119.914 -0.438 0.000 2.370 91 V HA 0.598 4.718 4.120 0.000 0.000 0.283 91 V C 0.560 176.430 176.094 -0.374 0.000 1.023 91 V CA -0.527 61.392 62.300 -0.634 0.000 0.857 91 V CB 1.654 32.871 31.823 -1.010 0.000 0.985 91 V HN 1.005 nan 8.190 nan 0.000 0.443 92 A N 4.075 126.727 122.820 -0.280 0.000 2.437 92 A HA 0.483 4.803 4.320 0.000 0.000 0.303 92 A C 0.196 177.742 177.584 -0.065 0.000 1.324 92 A CA -0.208 51.758 52.037 -0.120 0.000 0.983 92 A CB -0.042 18.927 19.000 -0.051 0.000 1.142 92 A HN 0.823 nan 8.150 nan 0.000 0.541 93 E N 2.697 122.893 120.200 -0.006 0.000 1.996 93 E HA 0.515 4.865 4.350 0.000 0.000 0.280 93 E C 0.212 176.910 176.600 0.163 0.000 1.092 93 E CA 0.396 56.871 56.400 0.124 0.000 0.862 93 E CB 0.564 30.401 29.700 0.228 0.000 1.066 93 E HN 0.542 nan 8.360 nan 0.000 0.396 94 A N 3.485 126.407 122.820 0.171 0.000 2.594 94 A HA 0.127 4.447 4.320 0.000 0.000 0.292 94 A C 1.206 178.865 177.584 0.126 0.000 1.026 94 A CA 0.245 52.371 52.037 0.149 0.000 0.983 94 A CB -0.249 18.840 19.000 0.148 0.000 1.233 94 A HN 0.609 nan 8.150 nan 0.000 0.519 95 T N -4.418 110.208 114.554 0.121 0.000 3.014 95 T HA 0.337 4.687 4.350 0.000 0.000 0.263 95 T C 1.683 176.362 174.700 -0.035 0.000 1.078 95 T CA 1.352 63.475 62.100 0.039 0.000 1.135 95 T CB -0.029 68.827 68.868 -0.019 0.000 0.895 95 T HN 1.689 nan 8.240 nan 0.000 0.480 96 G N 1.120 109.904 108.800 -0.025 0.000 2.195 96 G HA2 -0.220 3.740 3.960 0.000 0.000 0.246 96 G HA3 -0.220 3.740 3.960 0.000 0.000 0.246 96 G C 0.661 175.494 174.900 -0.113 0.000 0.984 96 G CA 0.338 45.412 45.100 -0.043 0.000 0.633 96 G HN 0.566 nan 8.290 nan 0.000 0.525 97 L N -1.024 120.027 121.223 -0.286 0.000 2.638 97 L HA 0.493 4.833 4.340 0.000 0.000 0.232 97 L C 0.391 176.977 176.870 -0.474 0.000 1.099 97 L CA 0.055 54.601 54.840 -0.491 0.000 0.883 97 L CB 0.268 41.806 42.059 -0.870 0.000 1.136 97 L HN 0.103 nan 8.230 nan 0.000 0.492 98 F N 0.842 120.844 119.950 0.087 0.000 2.542 98 F HA 0.362 4.889 4.527 0.000 0.000 0.323 98 F C 0.278 176.132 175.800 0.090 0.000 1.411 98 F CA -0.694 57.357 58.000 0.084 0.000 1.124 98 F CB 0.140 39.200 39.000 0.100 0.000 1.331 98 F HN -0.153 nan 8.300 nan 0.000 0.560 99 L N 1.197 122.537 121.223 0.195 0.000 2.984 99 L HA 0.281 4.621 4.340 0.000 0.000 0.246 99 L C 0.422 177.364 176.870 0.120 0.000 1.268 99 L CA -0.089 54.836 54.840 0.141 0.000 1.054 99 L CB -0.305 41.809 42.059 0.091 0.000 1.393 99 L HN 0.374 nan 8.230 nan 0.000 0.532 100 T N -6.778 107.857 114.554 0.136 0.000 2.906 100 T HA 0.242 4.592 4.350 0.000 0.000 0.295 100 T C 0.425 175.184 174.700 0.098 0.000 1.075 100 T CA -0.656 61.504 62.100 0.101 0.000 1.005 100 T CB 2.443 71.364 68.868 0.087 0.000 1.136 100 T HN 0.008 nan 8.240 nan 0.000 0.498 101 D N 0.222 120.668 120.400 0.076 0.000 2.149 101 D HA -0.122 4.518 4.640 0.000 0.000 0.198 101 D C 1.753 178.084 176.300 0.050 0.000 0.990 101 D CA 1.645 55.685 54.000 0.067 0.000 0.839 101 D CB 0.101 40.935 40.800 0.056 0.000 0.948 101 D HN 0.729 nan 8.370 nan 0.000 0.460 102 E N -0.730 119.496 120.200 0.044 0.000 2.021 102 E HA -0.210 4.141 4.350 0.000 0.000 0.200 102 E C 2.236 178.837 176.600 0.001 0.000 1.015 102 E CA 2.072 58.487 56.400 0.025 0.000 0.824 102 E CB -0.192 29.526 29.700 0.031 0.000 0.762 102 E HN 0.509 nan 8.360 nan 0.000 0.454 103 T N -0.443 114.126 114.554 0.024 0.000 2.701 103 T HA -0.071 4.279 4.350 0.000 0.000 0.263 103 T C 2.140 176.771 174.700 -0.116 0.000 1.040 103 T CA 1.179 63.256 62.100 -0.040 0.000 1.147 103 T CB -0.467 68.500 68.868 0.164 0.000 0.865 103 T HN 0.185 nan 8.240 nan 0.000 0.426 104 A N 1.722 124.566 122.820 0.041 0.000 2.024 104 A HA -0.069 4.251 4.320 0.000 0.000 0.220 104 A C 2.432 180.045 177.584 0.048 0.000 1.164 104 A CA 1.704 53.801 52.037 0.099 0.000 0.643 104 A CB -0.841 18.261 19.000 0.171 0.000 0.806 104 A HN 0.542 nan 8.150 nan 0.000 0.451 105 R N -0.239 120.265 120.500 0.008 0.000 2.280 105 R HA -0.003 4.337 4.340 0.000 0.000 0.207 105 R C 1.647 177.932 176.300 -0.026 0.000 1.043 105 R CA 0.925 57.034 56.100 0.016 0.000 1.006 105 R CB -0.157 30.153 30.300 0.016 0.000 0.885 105 R HN 0.511 nan 8.270 nan 0.000 0.467 106 K N -0.739 119.578 120.400 -0.139 0.000 2.280 106 K HA -0.131 4.190 4.320 0.000 0.000 0.202 106 K C 1.457 177.995 176.600 -0.104 0.000 1.047 106 K CA 0.920 57.098 56.287 -0.183 0.000 0.942 106 K CB -0.026 32.269 32.500 -0.341 0.000 0.739 106 K HN 0.370 nan 8.250 nan 0.000 0.457 107 H N 0.520 119.644 119.070 0.089 0.000 2.428 107 H HA -0.014 4.542 4.556 0.000 0.000 0.296 107 H C 2.084 177.529 175.328 0.196 0.000 1.062 107 H CA 0.993 57.184 56.048 0.239 0.000 1.350 107 H CB -0.028 29.833 29.762 0.165 0.000 1.403 107 H HN 0.175 nan 8.280 nan 0.000 0.533 108 I N 0.082 120.771 120.570 0.200 0.000 2.315 108 I HA -0.200 3.970 4.170 0.000 0.000 0.248 108 I C 2.582 178.762 176.117 0.105 0.000 1.117 108 I CA 1.453 62.829 61.300 0.127 0.000 1.404 108 I CB -0.261 37.786 38.000 0.078 0.000 1.071 108 I HN 0.180 nan 8.210 nan 0.000 0.419 109 T N 0.287 114.887 114.554 0.077 0.000 3.023 109 T HA 0.061 4.411 4.350 0.000 0.000 0.266 109 T C 1.580 176.317 174.700 0.062 0.000 1.093 109 T CA 1.061 63.190 62.100 0.049 0.000 1.129 109 T CB -0.045 68.831 68.868 0.013 0.000 0.899 109 T HN 0.371 nan 8.240 nan 0.000 0.491 110 A N -0.498 122.389 122.820 0.112 0.000 2.278 110 A HA 0.578 4.898 4.320 0.000 0.000 0.212 110 A C 1.777 179.478 177.584 0.196 0.000 1.213 110 A CA 0.701 52.807 52.037 0.114 0.000 0.840 110 A CB -0.792 18.264 19.000 0.093 0.000 0.866 110 A HN 1.023 nan 8.150 nan 0.000 0.489 111 G N -2.342 106.578 108.800 0.201 0.000 2.211 111 G HA2 0.156 4.116 3.960 0.000 0.000 0.201 111 G HA3 0.156 4.116 3.960 0.000 0.000 0.201 111 G C 0.469 175.479 174.900 0.183 0.000 0.997 111 G CA 0.067 45.270 45.100 0.173 0.000 0.652 111 G HN 1.435 nan 8.290 nan 0.000 0.500 112 A N 0.007 122.959 122.820 0.220 0.000 2.313 112 A HA 0.783 5.103 4.320 0.000 0.000 0.261 112 A C 1.211 178.816 177.584 0.036 0.000 1.090 112 A CA 0.885 52.964 52.037 0.071 0.000 0.807 112 A CB 0.521 19.458 19.000 -0.105 0.000 1.055 112 A HN 0.285 nan 8.150 nan 0.000 0.492 113 K N -0.073 120.319 120.400 -0.013 0.000 2.190 113 K HA 0.117 4.437 4.320 0.000 0.000 0.202 113 K C 0.070 176.664 176.600 -0.010 0.000 1.045 113 K CA 0.877 57.160 56.287 -0.006 0.000 0.976 113 K CB 0.083 32.572 32.500 -0.018 0.000 0.849 113 K HN 0.628 nan 8.250 nan 0.000 0.468 114 K N 0.587 120.960 120.400 -0.045 0.000 2.466 114 K HA 0.523 4.843 4.320 0.000 0.000 0.260 114 K C -1.300 175.254 176.600 -0.076 0.000 1.011 114 K CA -0.850 55.414 56.287 -0.038 0.000 0.871 114 K CB 2.909 35.383 32.500 -0.045 0.000 1.404 114 K HN -0.259 nan 8.250 nan 0.000 0.450 115 V N 1.395 121.285 119.914 -0.040 0.000 2.686 115 V HA 0.301 4.421 4.120 0.000 0.000 0.306 115 V C -1.006 175.073 176.094 -0.025 0.000 1.065 115 V CA -0.939 61.334 62.300 -0.044 0.000 0.894 115 V CB 1.990 33.847 31.823 0.056 0.000 1.004 115 V HN 0.464 nan 8.190 nan 0.000 0.424 116 V N 5.601 125.483 119.914 -0.053 0.000 2.357 116 V HA 0.450 4.570 4.120 0.000 0.000 0.284 116 V C 0.160 176.275 176.094 0.035 0.000 1.018 116 V CA -0.428 61.860 62.300 -0.020 0.000 0.841 116 V CB 1.520 33.300 31.823 -0.072 0.000 0.991 116 V HN 0.858 nan 8.190 nan 0.000 0.437 117 M N 3.735 123.389 119.600 0.091 0.000 2.200 117 M HA 0.217 4.697 4.480 0.000 0.000 0.355 117 M C 0.790 177.186 176.300 0.160 0.000 1.283 117 M CA -0.009 55.371 55.300 0.134 0.000 1.124 117 M CB 1.010 33.699 32.600 0.148 0.000 1.625 117 M HN 0.739 nan 8.290 nan 0.000 0.463 118 T N -0.075 114.596 114.554 0.195 0.000 3.285 118 T HA 0.599 4.949 4.350 0.000 0.000 0.232 118 T C 0.155 175.063 174.700 0.348 0.000 0.973 118 T CA -0.356 61.942 62.100 0.330 0.000 1.023 118 T CB -0.610 68.441 68.868 0.305 0.000 1.158 118 T HN 0.937 nan 8.240 nan 0.000 0.590 119 G N 1.547 110.518 108.800 0.285 0.000 2.377 119 G HA2 0.492 4.452 3.960 0.000 0.000 0.297 119 G HA3 0.492 4.452 3.960 0.000 0.000 0.297 119 G C -3.495 171.483 174.900 0.130 0.000 1.547 119 G CA -1.171 44.017 45.100 0.146 0.000 0.833 119 G HN 0.052 nan 8.290 nan 0.000 0.583 120 P HA 0.236 nan 4.420 nan 0.000 0.264 120 P C 0.440 177.775 177.300 0.058 0.000 1.193 120 P CA -0.015 63.123 63.100 0.063 0.000 0.763 120 P CB 0.754 32.470 31.700 0.026 0.000 0.810 121 S N 2.570 118.305 115.700 0.059 0.000 2.531 121 S HA 0.160 4.630 4.470 0.000 0.000 0.279 121 S C 0.621 175.245 174.600 0.040 0.000 1.305 121 S CA -0.587 57.649 58.200 0.060 0.000 1.058 121 S CB 0.602 63.839 63.200 0.062 0.000 0.899 121 S HN 0.314 nan 8.310 nan 0.000 0.493 122 K N 1.327 121.754 120.400 0.044 0.000 2.476 122 K HA 0.083 4.403 4.320 0.000 0.000 0.196 122 K C 0.123 176.741 176.600 0.030 0.000 1.025 122 K CA 0.181 56.487 56.287 0.031 0.000 1.138 122 K CB -0.127 32.393 32.500 0.033 0.000 0.860 122 K HN 0.826 nan 8.250 nan 0.000 0.515 123 D N -1.032 119.388 120.400 0.034 0.000 2.989 123 D HA -0.050 4.590 4.640 0.000 0.000 0.284 123 D C 0.261 176.575 176.300 0.023 0.000 1.212 123 D CA -0.639 53.379 54.000 0.029 0.000 1.055 123 D CB -0.393 40.429 40.800 0.038 0.000 1.351 123 D HN -0.111 nan 8.370 nan 0.000 0.611 124 N N -0.837 117.877 118.700 0.023 0.000 2.515 124 N HA -0.011 4.729 4.740 0.000 0.000 0.191 124 N C -0.294 175.229 175.510 0.022 0.000 1.182 124 N CA 0.014 53.074 53.050 0.016 0.000 0.879 124 N CB -0.896 37.600 38.487 0.015 0.000 0.984 124 N HN 0.256 nan 8.380 nan 0.000 0.453 125 T N 3.769 118.345 114.554 0.037 0.000 2.902 125 T HA 0.107 4.457 4.350 0.000 0.000 0.301 125 T C -2.406 172.314 174.700 0.033 0.000 1.012 125 T CA -0.596 61.537 62.100 0.056 0.000 1.151 125 T CB 0.924 69.839 68.868 0.077 0.000 0.946 125 T HN 0.284 nan 8.240 nan 0.000 0.542 126 P HA 0.279 nan 4.420 nan 0.000 0.278 126 P C -0.744 176.452 177.300 -0.172 0.000 1.238 126 P CA -0.424 62.622 63.100 -0.090 0.000 0.794 126 P CB 0.684 32.374 31.700 -0.017 0.000 0.955 127 M N 2.556 121.922 119.600 -0.389 0.000 2.364 127 M HA 0.466 4.946 4.480 0.000 0.000 0.334 127 M C -0.748 175.200 176.300 -0.587 0.000 1.107 127 M CA -0.461 54.679 55.300 -0.267 0.000 0.988 127 M CB 1.234 33.770 32.600 -0.107 0.000 1.673 127 M HN 0.206 nan 8.290 nan 0.000 0.441 128 F N 1.448 121.454 119.950 0.094 0.000 2.529 128 F HA 0.660 5.187 4.527 -0.000 0.000 0.320 128 F C -0.471 175.501 175.800 0.287 0.000 1.118 128 F CA -0.969 57.125 58.000 0.156 0.000 0.915 128 F CB 1.712 40.720 39.000 0.013 0.000 1.161 128 F HN 0.121 nan 8.300 nan 0.000 0.445 129 V N 2.786 122.953 119.914 0.423 0.000 2.531 129 V HA 0.366 4.486 4.120 0.000 0.000 0.301 129 V C -0.305 175.763 176.094 -0.043 0.000 1.034 129 V CA -1.157 61.269 62.300 0.210 0.000 0.865 129 V CB 1.932 33.802 31.823 0.078 0.000 0.995 129 V HN 0.650 nan 8.190 nan 0.000 0.424 130 K N 3.324 123.348 120.400 -0.628 0.000 2.326 130 K HA 0.499 4.820 4.320 0.000 0.000 0.275 130 K C 1.112 177.434 176.600 -0.463 0.000 1.018 130 K CA 1.164 56.752 56.287 -1.165 0.000 0.962 130 K CB 0.625 32.248 32.500 -1.463 0.000 0.953 130 K HN 1.114 nan 8.250 nan 0.000 0.475 131 G N 2.021 110.614 108.800 -0.346 0.000 2.184 131 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 131 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 131 G C 0.584 175.425 174.900 -0.099 0.000 0.975 131 G CA 0.631 45.628 45.100 -0.173 0.000 0.642 131 G HN 0.898 nan 8.290 nan 0.000 0.536 132 A N -0.138 122.637 122.820 -0.074 0.000 1.921 132 A HA 0.546 4.866 4.320 0.000 0.000 0.202 132 A C 1.336 178.949 177.584 0.049 0.000 1.721 132 A CA 1.505 53.535 52.037 -0.011 0.000 1.025 132 A CB 0.266 19.263 19.000 -0.005 0.000 1.060 132 A HN 1.317 nan 8.150 nan 0.000 0.535 133 N N -1.751 117.028 118.700 0.133 0.000 2.127 133 N HA 0.064 4.804 4.740 0.000 0.000 0.229 133 N C 0.109 175.874 175.510 0.424 0.000 1.374 133 N CA -0.145 53.038 53.050 0.222 0.000 0.763 133 N CB -0.707 37.881 38.487 0.168 0.000 1.269 133 N HN 0.035 nan 8.380 nan 0.000 0.516 134 F N 2.181 122.174 119.950 0.072 0.000 2.120 134 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 134 F C 1.313 177.059 175.800 -0.091 0.000 1.095 134 F CA 1.363 59.293 58.000 -0.116 0.000 1.249 134 F CB -0.362 38.381 39.000 -0.429 0.000 0.995 134 F HN 0.040 nan 8.300 nan 0.000 0.480 135 D N -0.424 120.090 120.400 0.190 0.000 2.392 135 D HA -0.086 4.554 4.640 0.000 0.000 0.228 135 D C 1.773 178.211 176.300 0.231 0.000 1.003 135 D CA 0.562 54.691 54.000 0.214 0.000 0.917 135 D CB -0.195 40.696 40.800 0.151 0.000 0.890 135 D HN 0.178 nan 8.370 nan 0.000 0.532 136 K N 0.074 120.649 120.400 0.292 0.000 2.404 136 K HA -0.020 4.300 4.320 0.000 0.000 0.194 136 K C 0.227 177.056 176.600 0.382 0.000 1.023 136 K CA -0.406 56.061 56.287 0.301 0.000 1.094 136 K CB -0.304 32.372 32.500 0.293 0.000 0.841 136 K HN 0.242 nan 8.250 nan 0.000 0.523 137 Y N 2.043 122.415 120.300 0.119 0.000 2.650 137 Y HA 0.067 4.618 4.550 0.001 0.000 0.331 137 Y C 0.329 176.201 175.900 -0.046 0.000 1.165 137 Y CA -0.619 57.353 58.100 -0.214 0.000 1.473 137 Y CB 0.392 38.558 38.460 -0.490 0.000 1.224 137 Y HN 0.069 nan 8.280 nan 0.000 0.533 138 A N 5.198 127.671 122.820 -0.579 0.000 3.113 138 A HA 0.505 4.825 4.320 0.000 0.000 0.307 138 A C 1.150 178.332 177.584 -0.669 0.000 1.025 138 A CA -0.064 51.697 52.037 -0.461 0.000 1.012 138 A CB -0.962 17.938 19.000 -0.167 0.000 1.085 138 A HN 1.738 nan 8.150 nan 0.000 0.519 139 G N -0.182 107.812 108.800 -1.344 0.000 2.155 139 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 139 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 139 G C 0.146 174.821 174.900 -0.374 0.000 0.983 139 G CA 0.612 45.250 45.100 -0.769 0.000 0.676 139 G HN 0.716 nan 8.290 nan 0.000 0.528 140 Q N 0.490 120.078 119.800 -0.353 0.000 2.361 140 Q HA 0.407 4.747 4.340 0.000 0.000 0.276 140 Q C 1.351 177.454 176.000 0.172 0.000 1.022 140 Q CA 0.732 56.554 55.803 0.031 0.000 0.898 140 Q CB 0.630 29.460 28.738 0.153 0.000 1.246 140 Q HN 0.540 nan 8.270 nan 0.000 0.410 141 D N 0.999 121.462 120.400 0.104 0.000 2.346 141 D HA 0.007 4.647 4.640 0.000 0.000 0.206 141 D C -0.065 176.285 176.300 0.084 0.000 1.001 141 D CA 0.536 54.589 54.000 0.087 0.000 0.871 141 D CB 0.332 41.163 40.800 0.051 0.000 0.943 141 D HN 0.409 nan 8.370 nan 0.000 0.518 142 I N 1.454 122.089 120.570 0.108 0.000 2.439 142 I HA 0.337 4.507 4.170 0.000 0.000 0.285 142 I C -0.452 175.758 176.117 0.155 0.000 1.021 142 I CA -1.234 60.131 61.300 0.109 0.000 1.091 142 I CB 2.217 40.278 38.000 0.101 0.000 1.242 142 I HN -0.125 nan 8.210 nan 0.000 0.439 143 V N 2.277 122.280 119.914 0.148 0.000 3.158 143 V HA 0.805 4.925 4.120 0.000 0.000 0.311 143 V C -0.607 175.591 176.094 0.172 0.000 1.181 143 V CA -0.551 61.886 62.300 0.228 0.000 1.054 143 V CB 2.065 34.070 31.823 0.304 0.000 1.085 143 V HN 0.693 nan 8.190 nan 0.000 0.446 144 S N 0.330 116.153 115.700 0.205 0.000 2.542 144 S HA 0.444 4.914 4.470 0.000 0.000 0.293 144 S C 0.102 174.816 174.600 0.189 0.000 1.089 144 S CA -0.469 57.829 58.200 0.163 0.000 0.961 144 S CB 1.635 64.913 63.200 0.129 0.000 1.062 144 S HN 1.015 nan 8.310 nan 0.000 0.483 145 N N 2.148 120.957 118.700 0.182 0.000 2.268 145 N HA 0.300 5.040 4.740 0.000 0.000 0.204 145 N C 0.650 176.330 175.510 0.283 0.000 1.124 145 N CA 0.559 53.717 53.050 0.180 0.000 0.838 145 N CB -0.072 38.398 38.487 -0.029 0.000 0.994 145 N HN 0.929 nan 8.380 nan 0.000 0.489 146 A N 0.322 123.290 122.820 0.246 0.000 6.086 146 A HA -0.231 4.090 4.320 0.000 0.000 0.252 146 A C 0.271 178.010 177.584 0.259 0.000 2.197 146 A CA 0.648 52.808 52.037 0.206 0.000 0.706 146 A CB -1.903 17.192 19.000 0.159 0.000 1.023 146 A HN 0.572 nan 8.150 nan 0.000 0.358 150 T N 2.899 117.383 114.554 -0.116 0.000 2.821 150 T HA -0.053 4.297 4.350 0.000 0.000 0.267 150 T C 1.784 176.439 174.700 -0.075 0.000 1.046 150 T CA 1.054 63.111 62.100 -0.071 0.000 1.139 150 T CB -0.314 68.548 68.868 -0.011 0.000 0.871 150 T HN 0.319 nan 8.240 nan 0.000 0.454 151 N N 0.424 119.096 118.700 -0.046 0.000 2.364 151 N HA -0.094 4.646 4.740 0.000 0.000 0.183 151 N C 2.035 177.471 175.510 -0.124 0.000 1.022 151 N CA 0.762 53.794 53.050 -0.029 0.000 0.883 151 N CB -0.227 38.319 38.487 0.098 0.000 0.965 151 N HN 0.410 nan 8.380 nan 0.000 0.438 152 C N -0.039 119.088 119.300 -0.289 0.000 2.564 152 C HA 0.119 4.579 4.460 0.000 0.000 0.281 152 C C 2.592 177.478 174.990 -0.173 0.000 1.314 152 C CA -0.004 58.822 59.018 -0.321 0.000 1.706 152 C CB -0.984 26.272 27.740 -0.806 0.000 2.109 152 C HN 0.337 nan 8.230 nan 0.000 0.502 153 L N 2.078 123.198 121.223 -0.172 0.000 2.095 153 L HA 0.250 4.590 4.340 0.000 0.000 0.204 153 L C 2.598 179.436 176.870 -0.054 0.000 1.080 153 L CA 2.409 57.195 54.840 -0.090 0.000 0.759 153 L CB -1.043 40.967 42.059 -0.082 0.000 0.914 153 L HN 0.362 nan 8.230 nan 0.000 0.439 154 A N 0.302 123.088 122.820 -0.057 0.000 1.883 154 A HA -0.105 4.215 4.320 0.000 0.000 0.217 154 A C 0.120 177.682 177.584 -0.037 0.000 1.186 154 A CA 1.969 53.983 52.037 -0.038 0.000 0.624 154 A CB -2.071 16.910 19.000 -0.032 0.000 0.822 154 A HN 0.430 nan 8.150 nan 0.000 0.444 155 P HA -0.153 nan 4.420 nan 0.000 0.215 155 P C 1.690 178.971 177.300 -0.032 0.000 1.157 155 P CA 1.009 64.083 63.100 -0.044 0.000 0.868 155 P CB -0.083 31.590 31.700 -0.046 0.000 0.788 156 L N -0.359 120.855 121.223 -0.015 0.000 2.027 156 L HA -0.057 4.283 4.340 0.000 0.000 0.206 156 L C 2.230 179.097 176.870 -0.005 0.000 1.074 156 L CA 2.023 56.864 54.840 0.002 0.000 0.745 156 L CB -1.643 40.446 42.059 0.049 0.000 0.898 156 L HN -0.126 nan 8.230 nan 0.000 0.433 157 A N -0.414 122.402 122.820 -0.005 0.000 1.883 157 A HA -0.309 4.011 4.320 0.000 0.000 0.217 157 A C 2.478 180.056 177.584 -0.009 0.000 1.186 157 A CA 2.232 54.268 52.037 -0.001 0.000 0.624 157 A CB -0.685 18.312 19.000 -0.006 0.000 0.822 157 A HN 0.531 nan 8.150 nan 0.000 0.444 158 K N -0.405 119.981 120.400 -0.024 0.000 2.025 158 K HA -0.084 4.236 4.320 0.000 0.000 0.207 158 K C 1.825 178.393 176.600 -0.054 0.000 1.049 158 K CA 1.560 57.826 56.287 -0.035 0.000 0.933 158 K CB -0.304 32.173 32.500 -0.037 0.000 0.714 158 K HN 0.214 nan 8.250 nan 0.000 0.438 159 V N 1.925 121.802 119.914 -0.061 0.000 2.287 159 V HA -0.289 3.831 4.120 0.000 0.000 0.248 159 V C 2.366 178.403 176.094 -0.094 0.000 1.053 159 V CA 1.532 63.776 62.300 -0.092 0.000 1.027 159 V CB -0.416 31.348 31.823 -0.098 0.000 0.646 159 V HN 0.365 nan 8.190 nan 0.000 0.447 160 I N 0.333 120.889 120.570 -0.023 0.000 2.353 160 I HA -0.134 4.036 4.170 0.000 0.000 0.248 160 I C 2.337 178.487 176.117 0.054 0.000 1.119 160 I CA 1.524 62.871 61.300 0.078 0.000 1.417 160 I CB -1.527 36.538 38.000 0.109 0.000 1.078 160 I HN 0.394 nan 8.210 nan 0.000 0.421 161 N N 1.642 120.347 118.700 0.009 0.000 2.058 161 N HA -0.202 4.538 4.740 0.000 0.000 0.191 161 N C 1.404 176.879 175.510 -0.059 0.000 1.037 161 N CA 1.695 54.743 53.050 -0.003 0.000 0.848 161 N CB -0.106 38.378 38.487 -0.005 0.000 1.021 161 N HN 0.167 nan 8.380 nan 0.000 0.422 162 D N -0.286 120.056 120.400 -0.097 0.000 2.149 162 D HA -0.108 4.532 4.640 0.000 0.000 0.198 162 D C 1.354 177.520 176.300 -0.224 0.000 0.990 162 D CA 0.946 54.867 54.000 -0.132 0.000 0.839 162 D CB -0.268 40.456 40.800 -0.126 0.000 0.948 162 D HN 0.444 nan 8.370 nan 0.000 0.460 163 N N -1.280 117.186 118.700 -0.391 0.000 2.432 163 N HA 0.017 4.757 4.740 0.000 0.000 0.174 163 N C 0.664 175.638 175.510 -0.892 0.000 1.037 163 N CA 0.519 53.094 53.050 -0.792 0.000 0.892 163 N CB 0.409 38.092 38.487 -1.340 0.000 1.049 163 N HN 0.184 nan 8.380 nan 0.000 0.442 164 F N -0.309 119.626 119.950 -0.026 0.000 2.876 164 F HA 0.348 4.875 4.527 0.000 0.000 0.344 164 F C 0.853 176.651 175.800 -0.004 0.000 1.029 164 F CA -0.220 57.772 58.000 -0.014 0.000 1.154 164 F CB 0.253 39.244 39.000 -0.015 0.000 1.040 164 F HN -0.161 nan 8.300 nan 0.000 0.576 165 G N 2.518 111.388 108.800 0.117 0.000 3.450 165 G HA2 -0.226 3.734 3.960 0.000 0.000 0.668 165 G HA3 -0.226 3.734 3.960 0.000 0.000 0.668 165 G C -0.567 174.388 174.900 0.092 0.000 0.941 165 G CA -0.779 44.366 45.100 0.075 0.000 0.766 165 G HN 0.230 nan 8.290 nan 0.000 0.451 166 I N 3.478 124.089 120.570 0.068 0.000 2.379 166 I HA 0.181 4.351 4.170 0.000 0.000 0.290 166 I C 1.882 178.031 176.117 0.053 0.000 1.063 166 I CA -0.654 60.687 61.300 0.067 0.000 1.351 166 I CB 0.738 38.770 38.000 0.053 0.000 1.410 166 I HN 0.518 nan 8.210 nan 0.000 0.505 167 I N 5.276 125.882 120.570 0.060 0.000 2.202 167 I HA -0.141 4.030 4.170 0.000 0.000 0.242 167 I C 0.709 176.853 176.117 0.045 0.000 1.091 167 I CA 1.209 62.538 61.300 0.047 0.000 1.368 167 I CB -0.020 38.009 38.000 0.048 0.000 1.058 167 I HN 0.686 nan 8.210 nan 0.000 0.410 168 E N -0.284 119.953 120.200 0.061 0.000 2.388 168 E HA 0.579 4.929 4.350 0.000 0.000 0.282 168 E C -0.928 175.719 176.600 0.077 0.000 1.026 168 E CA -0.959 55.476 56.400 0.059 0.000 0.820 168 E CB 1.398 31.130 29.700 0.054 0.000 1.226 168 E HN 0.016 nan 8.360 nan 0.000 0.432 169 G N 1.508 110.343 108.800 0.058 0.000 2.667 169 G HA2 0.626 4.586 3.960 0.000 0.000 0.298 169 G HA3 0.626 4.586 3.960 0.000 0.000 0.298 169 G C -1.472 173.451 174.900 0.039 0.000 1.377 169 G CA -0.837 44.294 45.100 0.053 0.000 0.964 169 G HN 0.364 nan 8.290 nan 0.000 0.493 170 L N 1.959 123.203 121.223 0.036 0.000 2.381 170 L HA 0.698 5.038 4.340 0.000 0.000 0.268 170 L C -0.210 176.663 176.870 0.004 0.000 0.997 170 L CA -0.859 53.993 54.840 0.021 0.000 0.818 170 L CB 2.477 44.557 42.059 0.035 0.000 1.310 170 L HN 0.421 nan 8.230 nan 0.000 0.416 171 M N 2.161 121.757 119.600 -0.007 0.000 2.464 171 M HA 0.546 5.026 4.480 0.000 0.000 0.308 171 M C -1.607 174.683 176.300 -0.017 0.000 1.127 171 M CA -0.069 55.223 55.300 -0.012 0.000 0.913 171 M CB 2.234 34.825 32.600 -0.016 0.000 1.689 171 M HN 0.541 nan 8.290 nan 0.000 0.445 172 T N 2.409 116.961 114.554 -0.003 0.000 2.848 172 T HA 0.365 4.715 4.350 0.000 0.000 0.285 172 T C -0.654 174.066 174.700 0.034 0.000 0.995 172 T CA -0.336 61.769 62.100 0.010 0.000 0.970 172 T CB 1.504 70.419 68.868 0.079 0.000 0.976 172 T HN 0.693 nan 8.240 nan 0.000 0.441 173 T N 2.950 117.535 114.554 0.052 0.000 2.749 173 T HA 0.468 4.818 4.350 0.000 0.000 0.287 173 T C -0.265 174.527 174.700 0.152 0.000 0.970 173 T CA -0.477 61.695 62.100 0.120 0.000 0.980 173 T CB 0.180 69.180 68.868 0.221 0.000 0.924 173 T HN 0.346 nan 8.240 nan 0.000 0.456 174 V N 7.734 127.714 119.914 0.110 0.000 2.368 174 V HA 0.341 4.462 4.120 0.000 0.000 0.266 174 V C 0.198 176.347 176.094 0.093 0.000 1.045 174 V CA -0.608 61.770 62.300 0.129 0.000 0.899 174 V CB 0.366 32.215 31.823 0.044 0.000 1.006 174 V HN 0.796 nan 8.190 nan 0.000 0.470 175 H N 3.719 122.814 119.070 0.042 0.000 2.600 175 H HA 0.659 5.215 4.556 -0.000 0.000 0.357 175 H C 0.094 175.429 175.328 0.011 0.000 1.106 175 H CA -0.218 55.833 56.048 0.004 0.000 1.193 175 H CB 2.122 31.901 29.762 0.029 0.000 1.594 175 H HN 0.727 nan 8.280 nan 0.000 0.526 176 A N 3.063 125.855 122.820 -0.046 0.000 2.521 176 A HA 0.172 4.492 4.320 0.000 0.000 0.237 176 A C 0.734 178.469 177.584 0.252 0.000 1.087 176 A CA 0.527 52.601 52.037 0.062 0.000 0.777 176 A CB -0.319 18.642 19.000 -0.065 0.000 1.035 176 A HN 0.783 nan 8.150 nan 0.000 0.510 177 T N -0.849 113.785 114.554 0.133 0.000 2.904 177 T HA 0.558 4.908 4.350 0.000 0.000 0.290 177 T C 0.273 175.037 174.700 0.106 0.000 1.018 177 T CA 0.178 62.345 62.100 0.112 0.000 1.075 177 T CB 0.815 69.722 68.868 0.066 0.000 0.986 177 T HN 1.400 nan 8.240 nan 0.000 0.523 178 T N -1.493 113.107 114.554 0.078 0.000 2.910 178 T HA 0.690 5.040 4.350 0.000 0.000 0.287 178 T C 1.644 176.366 174.700 0.037 0.000 1.050 178 T CA -0.517 61.621 62.100 0.063 0.000 1.011 178 T CB 1.028 69.929 68.868 0.055 0.000 1.195 178 T HN 0.814 nan 8.240 nan 0.000 0.540 179 A N 0.678 123.517 122.820 0.032 0.000 2.024 179 A HA -0.039 4.281 4.320 0.000 0.000 0.220 179 A C 2.310 179.906 177.584 0.020 0.000 1.164 179 A CA 2.351 54.403 52.037 0.025 0.000 0.643 179 A CB -1.775 17.238 19.000 0.022 0.000 0.806 179 A HN 1.112 nan 8.150 nan 0.000 0.451 180 T N -2.123 112.438 114.554 0.012 0.000 3.035 180 T HA 0.030 4.380 4.350 0.000 0.000 0.268 180 T C 0.997 175.704 174.700 0.012 0.000 1.109 180 T CA 0.618 62.722 62.100 0.007 0.000 1.119 180 T CB -0.211 68.652 68.868 -0.009 0.000 0.900 180 T HN 0.622 nan 8.240 nan 0.000 0.503 181 Q N 0.752 120.561 119.800 0.016 0.000 2.316 181 Q HA 0.399 4.739 4.340 0.000 0.000 0.215 181 Q C -0.261 175.753 176.000 0.024 0.000 1.020 181 Q CA -0.560 55.255 55.803 0.021 0.000 0.970 181 Q CB 0.602 29.355 28.738 0.025 0.000 1.187 181 Q HN 0.129 nan 8.270 nan 0.000 0.546 182 K N 0.496 120.910 120.400 0.024 0.000 2.267 182 K HA 0.211 4.532 4.320 0.000 0.000 0.246 182 K C 0.748 177.361 176.600 0.021 0.000 0.954 182 K CA -0.247 56.054 56.287 0.022 0.000 0.824 182 K CB 1.650 34.162 32.500 0.019 0.000 1.167 182 K HN 0.792 nan 8.250 nan 0.000 0.431 183 T N -2.579 111.987 114.554 0.019 0.000 2.896 183 T HA -0.000 4.350 4.350 0.000 0.000 0.263 183 T C 1.189 175.898 174.700 0.014 0.000 1.050 183 T CA 0.678 62.788 62.100 0.018 0.000 1.140 183 T CB -0.241 68.638 68.868 0.017 0.000 0.877 183 T HN 0.420 nan 8.240 nan 0.000 0.457 184 V N -1.663 118.258 119.914 0.012 0.000 3.102 184 V HA 0.578 4.698 4.120 0.000 0.000 0.312 184 V C -1.495 174.603 176.094 0.006 0.000 1.135 184 V CA -1.561 60.744 62.300 0.008 0.000 1.022 184 V CB 1.584 33.410 31.823 0.004 0.000 1.056 184 V HN -0.038 nan 8.190 nan 0.000 0.436 185 D N 2.134 122.535 120.400 0.003 0.000 2.661 185 D HA 0.445 5.085 4.640 0.000 0.000 0.244 185 D C 0.409 176.703 176.300 -0.011 0.000 1.196 185 D CA 1.890 55.888 54.000 -0.003 0.000 0.881 185 D CB 0.479 41.274 40.800 -0.009 0.000 1.141 185 D HN 1.154 nan 8.370 nan 0.000 0.530 186 G N 1.918 110.713 108.800 -0.009 0.000 2.766 186 G HA2 0.609 4.569 3.960 0.000 0.000 0.288 186 G HA3 0.609 4.569 3.960 0.000 0.000 0.288 186 G C -2.922 171.967 174.900 -0.018 0.000 1.408 186 G CA -1.232 43.860 45.100 -0.013 0.000 0.852 186 G HN 0.157 nan 8.290 nan 0.000 0.487 187 P HA 0.374 nan 4.420 nan 0.000 0.271 187 P C -0.467 176.856 177.300 0.039 0.000 1.226 187 P CA -0.007 63.088 63.100 -0.008 0.000 0.765 187 P CB 1.577 33.277 31.700 0.001 0.000 0.835 188 S N 1.877 117.609 115.700 0.053 0.000 2.605 188 S HA 0.084 4.554 4.470 0.000 0.000 0.142 188 S C 1.059 175.755 174.600 0.160 0.000 1.452 188 S CA -0.498 57.759 58.200 0.094 0.000 1.240 188 S CB -0.646 62.598 63.200 0.072 0.000 1.538 188 S HN 0.590 nan 8.310 nan 0.000 0.394 189 H N 1.882 121.021 119.070 0.115 0.000 2.456 189 H HA 0.095 4.651 4.556 -0.000 0.000 0.296 189 H C 0.866 176.388 175.328 0.324 0.000 1.079 189 H CA 1.125 57.307 56.048 0.222 0.000 1.322 189 H CB 0.036 29.878 29.762 0.133 0.000 1.388 189 H HN 0.442 nan 8.280 nan 0.000 0.538 190 K N 0.268 120.452 120.400 -0.361 0.000 2.444 190 K HA 0.022 4.342 4.320 0.000 0.000 0.193 190 K C -0.312 176.246 176.600 -0.070 0.000 1.024 190 K CA 0.546 56.684 56.287 -0.249 0.000 1.077 190 K CB 0.589 32.882 32.500 -0.345 0.000 0.833 190 K HN 0.178 nan 8.250 nan 0.000 0.517 191 D N -1.121 119.320 120.400 0.069 0.000 2.491 191 D HA 0.029 4.669 4.640 0.000 0.000 0.232 191 D C -0.168 176.274 176.300 0.237 0.000 1.334 191 D CA -0.451 53.593 54.000 0.074 0.000 0.909 191 D CB -0.109 40.695 40.800 0.006 0.000 1.513 191 D HN -0.159 nan 8.370 nan 0.000 0.514 192 W N 2.541 123.827 121.300 -0.025 0.000 2.381 192 W HA 0.054 4.714 4.660 0.000 0.000 0.301 192 W C 2.042 178.560 176.519 -0.001 0.000 1.205 192 W CA 0.480 57.822 57.345 -0.004 0.000 1.285 192 W CB -0.463 28.998 29.460 0.003 0.000 1.133 192 W HN 0.400 nan 8.180 nan 0.000 0.521 193 R N -0.606 120.029 120.500 0.225 0.000 2.096 193 R HA -0.061 4.279 4.340 0.000 0.000 0.235 193 R C 2.408 178.762 176.300 0.091 0.000 1.127 193 R CA 1.432 57.611 56.100 0.131 0.000 0.968 193 R CB -1.257 29.096 30.300 0.088 0.000 0.861 193 R HN 0.214 nan 8.270 nan 0.000 0.440 194 G N 0.224 109.070 108.800 0.077 0.000 2.535 194 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 194 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 194 G C 1.294 176.222 174.900 0.047 0.000 1.122 194 G CA 0.687 45.815 45.100 0.047 0.000 0.769 194 G HN 0.452 nan 8.290 nan 0.000 0.549 195 G N -0.000 108.835 108.800 0.059 0.000 2.623 195 G HA2 0.038 3.998 3.960 0.000 0.000 0.214 195 G HA3 0.038 3.998 3.960 0.000 0.000 0.214 195 G C 0.960 175.876 174.900 0.027 0.000 1.138 195 G CA -0.440 44.682 45.100 0.036 0.000 0.794 195 G HN 0.178 nan 8.290 nan 0.000 0.535 196 R N 0.808 121.331 120.500 0.037 0.000 2.594 196 R HA 0.239 4.579 4.340 0.000 0.000 0.272 196 R C 0.860 177.177 176.300 0.029 0.000 1.074 196 R CA -0.529 55.590 56.100 0.031 0.000 1.105 196 R CB -0.105 30.221 30.300 0.043 0.000 1.008 196 R HN 0.076 nan 8.270 nan 0.000 0.472 197 G N 1.248 110.062 108.800 0.022 0.000 2.147 197 G HA2 0.022 3.982 3.960 0.000 0.000 0.269 197 G HA3 0.022 3.982 3.960 0.000 0.000 0.269 197 G C 1.149 176.065 174.900 0.027 0.000 0.912 197 G CA 0.466 45.579 45.100 0.021 0.000 1.057 197 G HN 0.715 nan 8.290 nan 0.000 0.364 198 A N 3.084 125.921 122.820 0.028 0.000 1.883 198 A HA -0.098 4.222 4.320 0.000 0.000 0.217 198 A C 2.787 180.390 177.584 0.031 0.000 1.186 198 A CA 2.438 54.495 52.037 0.033 0.000 0.624 198 A CB -0.668 18.351 19.000 0.033 0.000 0.822 198 A HN 1.465 nan 8.150 nan 0.000 0.444 199 S N -0.870 114.845 115.700 0.024 0.000 2.447 199 S HA -0.166 4.304 4.470 0.000 0.000 0.233 199 S C 1.729 176.339 174.600 0.018 0.000 1.006 199 S CA 1.406 59.618 58.200 0.020 0.000 0.957 199 S CB -0.347 62.862 63.200 0.015 0.000 0.773 199 S HN 0.679 nan 8.310 nan 0.000 0.507 200 Q N 0.461 120.273 119.800 0.019 0.000 2.402 200 Q HA 0.316 4.656 4.340 0.000 0.000 0.206 200 Q C -0.258 175.753 176.000 0.018 0.000 0.919 200 Q CA 0.215 56.027 55.803 0.016 0.000 0.923 200 Q CB 0.204 28.951 28.738 0.015 0.000 1.048 200 Q HN 0.627 nan 8.270 nan 0.000 0.515 201 N N -0.355 118.360 118.700 0.026 0.000 2.229 201 N HA 0.386 5.126 4.740 0.000 0.000 0.298 201 N C -1.368 174.167 175.510 0.041 0.000 1.114 201 N CA -0.524 52.546 53.050 0.033 0.000 0.776 201 N CB 2.190 40.702 38.487 0.042 0.000 1.501 201 N HN -0.060 nan 8.380 nan 0.000 0.474 202 I N 2.486 123.078 120.570 0.037 0.000 2.322 202 I HA 0.249 4.419 4.170 0.000 0.000 0.292 202 I C -0.476 175.715 176.117 0.123 0.000 1.060 202 I CA -0.031 61.304 61.300 0.059 0.000 1.309 202 I CB 0.151 38.139 38.000 -0.019 0.000 1.415 202 I HN 0.326 nan 8.210 nan 0.000 0.492 203 I N 8.990 129.657 120.570 0.161 0.000 2.359 203 I HA 0.305 4.475 4.170 0.000 0.000 0.284 203 I C -2.269 173.958 176.117 0.184 0.000 1.018 203 I CA -2.124 59.266 61.300 0.150 0.000 1.173 203 I CB 1.111 39.164 38.000 0.090 0.000 1.326 203 I HN 0.243 nan 8.210 nan 0.000 0.462 204 P HA 0.040 nan 4.420 nan 0.000 0.265 204 P C -0.522 176.731 177.300 -0.077 0.000 1.193 204 P CA 0.118 63.209 63.100 -0.014 0.000 0.765 204 P CB 0.802 32.512 31.700 0.017 0.000 0.823 205 S N 1.917 117.512 115.700 -0.174 0.000 2.536 205 S HA 0.521 4.991 4.470 0.000 0.000 0.271 205 S C -0.868 173.637 174.600 -0.159 0.000 1.134 205 S CA -0.519 57.604 58.200 -0.129 0.000 0.897 205 S CB 0.784 63.921 63.200 -0.105 0.000 1.094 205 S HN 0.211 nan 8.310 nan 0.000 0.473 206 S N 2.276 117.903 115.700 -0.123 0.000 2.525 206 S HA 0.679 5.150 4.470 0.000 0.000 0.278 206 S C -0.304 174.235 174.600 -0.102 0.000 1.234 206 S CA -0.414 57.717 58.200 -0.115 0.000 1.058 206 S CB 1.502 64.643 63.200 -0.098 0.000 0.983 206 S HN 0.728 nan 8.310 nan 0.000 0.495 207 T N 0.935 115.433 114.554 -0.094 0.000 2.900 207 T HA 0.577 4.927 4.350 0.000 0.000 0.295 207 T C 0.989 175.653 174.700 -0.061 0.000 1.044 207 T CA -0.392 61.661 62.100 -0.078 0.000 0.995 207 T CB 1.253 70.076 68.868 -0.074 0.000 1.072 207 T HN 0.600 nan 8.240 nan 0.000 0.473 208 G N 1.255 110.024 108.800 -0.051 0.000 2.838 208 G HA2 0.297 4.257 3.960 0.000 0.000 0.210 208 G HA3 0.297 4.257 3.960 0.000 0.000 0.210 208 G C 1.585 176.464 174.900 -0.035 0.000 1.153 208 G CA 0.649 45.725 45.100 -0.041 0.000 0.778 208 G HN 0.922 nan 8.290 nan 0.000 0.539 209 A N 1.099 123.897 122.820 -0.037 0.000 2.024 209 A HA 0.228 4.548 4.320 0.000 0.000 0.220 209 A C 2.653 180.217 177.584 -0.033 0.000 1.164 209 A CA 2.133 54.150 52.037 -0.033 0.000 0.643 209 A CB -0.397 18.581 19.000 -0.036 0.000 0.806 209 A HN 0.609 nan 8.150 nan 0.000 0.451 210 A N -0.505 122.296 122.820 -0.033 0.000 1.898 210 A HA -0.013 4.307 4.320 0.000 0.000 0.214 210 A C 2.090 179.660 177.584 -0.024 0.000 1.183 210 A CA 1.457 53.477 52.037 -0.028 0.000 0.622 210 A CB -0.279 18.705 19.000 -0.027 0.000 0.824 210 A HN 0.489 nan 8.150 nan 0.000 0.444 211 K N -0.142 120.243 120.400 -0.025 0.000 2.097 211 K HA 0.010 4.331 4.320 0.000 0.000 0.205 211 K C 2.085 178.672 176.600 -0.022 0.000 1.050 211 K CA 0.985 57.258 56.287 -0.022 0.000 0.938 211 K CB -0.251 32.235 32.500 -0.024 0.000 0.718 211 K HN 0.407 nan 8.250 nan 0.000 0.442 212 A N 0.943 123.749 122.820 -0.024 0.000 2.172 212 A HA -0.072 4.248 4.320 0.000 0.000 0.216 212 A C 2.138 179.708 177.584 -0.024 0.000 1.154 212 A CA 0.905 52.928 52.037 -0.023 0.000 0.701 212 A CB -0.400 18.589 19.000 -0.019 0.000 0.789 212 A HN 0.059 nan 8.150 nan 0.000 0.465 213 V N -0.256 119.644 119.914 -0.023 0.000 2.515 213 V HA -0.178 3.942 4.120 0.000 0.000 0.250 213 V C 2.755 178.836 176.094 -0.021 0.000 1.058 213 V CA 1.803 64.090 62.300 -0.022 0.000 1.064 213 V CB -1.181 30.630 31.823 -0.021 0.000 0.675 213 V HN 0.608 nan 8.190 nan 0.000 0.461 214 G N -0.295 108.493 108.800 -0.020 0.000 2.422 214 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 214 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 214 G C 1.670 176.554 174.900 -0.025 0.000 1.146 214 G CA 0.729 45.818 45.100 -0.019 0.000 0.769 214 G HN 0.464 nan 8.290 nan 0.000 0.547 215 K N -0.009 120.371 120.400 -0.033 0.000 2.026 215 K HA -0.056 4.264 4.320 0.000 0.000 0.208 215 K C 2.635 179.197 176.600 -0.063 0.000 1.048 215 K CA 1.630 57.888 56.287 -0.049 0.000 0.929 215 K CB -0.275 32.192 32.500 -0.056 0.000 0.713 215 K HN 0.381 nan 8.250 nan 0.000 0.439 216 V N -1.291 118.589 119.914 -0.056 0.000 3.235 216 V HA 0.126 4.247 4.120 0.000 0.000 0.259 216 V C 0.728 176.809 176.094 -0.021 0.000 1.133 216 V CA 0.610 62.879 62.300 -0.053 0.000 1.128 216 V CB -0.267 31.538 31.823 -0.031 0.000 0.757 216 V HN 0.074 nan 8.190 nan 0.000 0.469 217 L N 0.966 122.177 121.223 -0.019 0.000 2.470 217 L HA 0.434 4.774 4.340 0.000 0.000 0.253 217 L C -1.989 174.874 176.870 -0.012 0.000 1.163 217 L CA -1.414 53.419 54.840 -0.011 0.000 0.932 217 L CB 1.952 44.005 42.059 -0.011 0.000 1.213 217 L HN 0.021 nan 8.230 nan 0.000 0.485 218 P HA -0.204 nan 4.420 nan 0.000 0.218 218 P C 1.343 178.639 177.300 -0.007 0.000 1.148 218 P CA 0.965 64.058 63.100 -0.012 0.000 0.822 218 P CB 0.188 31.882 31.700 -0.010 0.000 0.784 219 E N 0.210 120.406 120.200 -0.005 0.000 2.331 219 E HA -0.156 4.194 4.350 0.000 0.000 0.199 219 E C 1.373 177.971 176.600 -0.002 0.000 1.008 219 E CA 1.093 57.491 56.400 -0.004 0.000 0.843 219 E CB -1.017 28.680 29.700 -0.005 0.000 0.761 219 E HN 0.338 nan 8.360 nan 0.000 0.507 220 L N 1.016 122.237 121.223 -0.004 0.000 2.693 220 L HA 0.151 4.491 4.340 0.000 0.000 0.235 220 L C 1.128 177.996 176.870 -0.003 0.000 1.127 220 L CA -0.411 54.428 54.840 -0.002 0.000 0.914 220 L CB -0.197 41.861 42.059 -0.002 0.000 1.193 220 L HN 0.056 nan 8.230 nan 0.000 0.502 221 N N 1.330 120.027 118.700 -0.006 0.000 2.292 221 N HA -0.110 4.631 4.740 0.000 0.000 0.258 221 N C 1.182 176.689 175.510 -0.005 0.000 1.261 221 N CA 1.246 54.291 53.050 -0.008 0.000 0.845 221 N CB 0.626 39.107 38.487 -0.009 0.000 1.064 221 N HN 0.349 nan 8.380 nan 0.000 0.471 222 G N 3.051 111.847 108.800 -0.006 0.000 2.175 222 G HA2 -0.307 3.653 3.960 0.000 0.000 0.265 222 G HA3 -0.307 3.653 3.960 0.000 0.000 0.265 222 G C 0.818 175.719 174.900 0.001 0.000 0.979 222 G CA 0.820 45.917 45.100 -0.004 0.000 0.663 222 G HN 0.735 nan 8.290 nan 0.000 0.533 223 K N -1.072 119.330 120.400 0.003 0.000 2.354 223 K HA 0.427 4.747 4.320 0.000 0.000 0.194 223 K C 0.607 177.215 176.600 0.013 0.000 1.045 223 K CA 0.291 56.584 56.287 0.010 0.000 1.026 223 K CB 0.484 32.992 32.500 0.013 0.000 0.866 223 K HN 0.391 nan 8.250 nan 0.000 0.530 224 L N 0.059 121.285 121.223 0.005 0.000 2.408 224 L HA 0.401 4.741 4.340 0.000 0.000 0.268 224 L C -0.331 176.536 176.870 -0.005 0.000 0.986 224 L CA -0.636 54.206 54.840 0.003 0.000 0.820 224 L CB 2.259 44.318 42.059 -0.001 0.000 1.303 224 L HN -0.204 nan 8.230 nan 0.000 0.411 225 T N 0.634 115.185 114.554 -0.006 0.000 2.778 225 T HA 0.933 5.283 4.350 0.000 0.000 0.293 225 T C -0.648 174.039 174.700 -0.021 0.000 1.144 225 T CA 0.056 62.145 62.100 -0.017 0.000 1.010 225 T CB 2.161 71.018 68.868 -0.018 0.000 1.325 225 T HN 0.906 nan 8.240 nan 0.000 0.515 226 G N 0.600 109.379 108.800 -0.035 0.000 2.427 226 G HA2 0.580 4.540 3.960 0.000 0.000 0.306 226 G HA3 0.580 4.540 3.960 0.000 0.000 0.306 226 G C -1.696 173.159 174.900 -0.075 0.000 1.280 226 G CA -0.177 44.895 45.100 -0.046 0.000 0.837 226 G HN 1.051 nan 8.290 nan 0.000 0.482 227 M N -1.769 117.769 119.600 -0.103 0.000 3.331 227 M HA 0.925 5.405 4.480 0.000 0.000 0.281 227 M C -0.751 175.430 176.300 -0.198 0.000 1.338 227 M CA -0.733 54.469 55.300 -0.164 0.000 0.827 227 M CB 1.256 33.722 32.600 -0.223 0.000 1.674 227 M HN 1.924 nan 8.290 nan 0.000 0.477 228 A N 0.227 122.886 122.820 -0.269 0.000 2.413 228 A HA 0.919 5.239 4.320 0.000 0.000 0.307 228 A C -1.904 175.442 177.584 -0.397 0.000 1.087 228 A CA -0.512 51.397 52.037 -0.214 0.000 0.750 228 A CB 1.040 19.975 19.000 -0.109 0.000 1.296 228 A HN 0.663 nan 8.150 nan 0.000 0.423 229 F N 2.134 122.097 119.950 0.021 0.000 2.403 229 F HA 0.432 4.959 4.527 -0.000 0.000 0.355 229 F C 0.769 176.594 175.800 0.042 0.000 1.119 229 F CA -0.533 57.480 58.000 0.021 0.000 1.007 229 F CB 1.406 40.415 39.000 0.016 0.000 1.194 229 F HN 0.441 nan 8.300 nan 0.000 0.443 230 R N 2.584 123.196 120.500 0.186 0.000 2.491 230 R HA 0.575 4.915 4.340 0.000 0.000 0.283 230 R C -0.430 175.960 176.300 0.149 0.000 1.072 230 R CA -0.235 55.954 56.100 0.149 0.000 1.048 230 R CB 1.254 31.600 30.300 0.076 0.000 0.983 230 R HN 0.535 nan 8.270 nan 0.000 0.450 231 V N -0.010 119.980 119.914 0.127 0.000 3.130 231 V HA 0.507 4.627 4.120 0.000 0.000 0.310 231 V C -2.569 173.565 176.094 0.067 0.000 1.158 231 V CA -2.562 59.790 62.300 0.086 0.000 1.029 231 V CB 2.424 34.290 31.823 0.072 0.000 1.057 231 V HN 0.485 nan 8.190 nan 0.000 0.436 232 P HA 0.249 nan 4.420 nan 0.000 0.231 232 P C -0.174 177.142 177.300 0.027 0.000 1.756 232 P CA 0.429 63.550 63.100 0.034 0.000 0.990 232 P CB -0.810 30.904 31.700 0.024 0.000 1.973 233 T N -2.500 112.073 114.554 0.031 0.000 2.893 233 T HA 0.499 4.850 4.350 0.000 0.000 0.293 233 T C -2.466 172.241 174.700 0.011 0.000 1.027 233 T CA -2.359 59.751 62.100 0.016 0.000 0.988 233 T CB 2.550 71.429 68.868 0.018 0.000 1.043 233 T HN -0.170 nan 8.240 nan 0.000 0.461 234 P HA 0.219 nan 4.420 nan 0.000 0.245 234 P C -0.130 177.155 177.300 -0.025 0.000 1.203 234 P CA 0.319 63.412 63.100 -0.012 0.000 0.792 234 P CB 0.100 31.783 31.700 -0.028 0.000 0.997 235 N N -1.376 117.300 118.700 -0.040 0.000 2.935 235 N HA 0.356 5.097 4.740 0.000 0.000 0.248 235 N C -1.918 173.556 175.510 -0.061 0.000 1.276 235 N CA -0.353 52.666 53.050 -0.051 0.000 0.906 235 N CB 1.259 39.704 38.487 -0.071 0.000 1.564 235 N HN -0.288 nan 8.380 nan 0.000 0.500 236 V N 0.259 120.113 119.914 -0.101 0.000 3.288 236 V HA -0.082 4.038 4.120 0.000 0.000 0.473 236 V C -0.728 175.231 176.094 -0.225 0.000 0.682 236 V CA 0.194 62.427 62.300 -0.112 0.000 2.015 236 V CB -1.453 30.388 31.823 0.030 0.000 2.472 236 V HN 0.788 nan 8.190 nan 0.000 0.499 237 S N 2.483 117.876 115.700 -0.512 0.000 2.709 237 S HA 0.936 5.407 4.470 0.000 0.000 0.302 237 S C -0.524 173.760 174.600 -0.527 0.000 1.127 237 S CA -0.384 57.425 58.200 -0.652 0.000 0.905 237 S CB 2.606 65.074 63.200 -1.220 0.000 1.151 237 S HN 1.614 nan 8.310 nan 0.000 0.510 238 V N 1.177 120.873 119.914 -0.363 0.000 2.888 238 V HA 0.655 4.776 4.120 0.000 0.000 0.309 238 V C -1.272 174.744 176.094 -0.131 0.000 1.114 238 V CA -0.484 61.563 62.300 -0.423 0.000 0.940 238 V CB 2.012 33.160 31.823 -1.125 0.000 1.021 238 V HN 0.697 nan 8.190 nan 0.000 0.426 239 V N 4.600 124.471 119.914 -0.070 0.000 2.532 239 V HA 0.560 4.680 4.120 0.000 0.000 0.295 239 V C -0.683 175.334 176.094 -0.127 0.000 1.041 239 V CA -0.261 62.023 62.300 -0.027 0.000 0.926 239 V CB 1.924 33.747 31.823 -0.001 0.000 0.992 239 V HN 0.957 nan 8.190 nan 0.000 0.457 240 D N 4.395 124.748 120.400 -0.077 0.000 2.420 240 D HA 0.290 4.930 4.640 0.000 0.000 0.255 240 D C -1.187 175.086 176.300 -0.046 0.000 1.185 240 D CA -0.374 53.576 54.000 -0.082 0.000 0.904 240 D CB 1.429 42.189 40.800 -0.066 0.000 1.102 240 D HN 0.292 nan 8.370 nan 0.000 0.534 241 L N 3.619 124.818 121.223 -0.039 0.000 2.276 241 L HA 0.492 4.832 4.340 0.000 0.000 0.286 241 L C -0.594 176.251 176.870 -0.042 0.000 1.024 241 L CA -0.120 54.707 54.840 -0.022 0.000 0.826 241 L CB 1.389 43.450 42.059 0.004 0.000 1.211 241 L HN 0.176 nan 8.230 nan 0.000 0.422 242 T N 5.338 119.855 114.554 -0.061 0.000 2.733 242 T HA 0.620 4.970 4.350 0.000 0.000 0.294 242 T C -0.423 174.232 174.700 -0.075 0.000 0.956 242 T CA -0.404 61.610 62.100 -0.142 0.000 0.987 242 T CB 0.804 69.580 68.868 -0.154 0.000 0.920 242 T HN 0.470 nan 8.240 nan 0.000 0.470 243 V N 1.853 121.714 119.914 -0.089 0.000 2.709 243 V HA 0.632 4.752 4.120 0.000 0.000 0.308 243 V C -0.278 175.905 176.094 0.149 0.000 1.062 243 V CA -1.443 60.882 62.300 0.042 0.000 0.901 243 V CB 1.903 33.754 31.823 0.046 0.000 1.003 243 V HN 0.697 nan 8.190 nan 0.000 0.425 244 R N 3.013 123.660 120.500 0.244 0.000 2.254 244 R HA 0.682 5.022 4.340 0.000 0.000 0.318 244 R C -1.056 175.330 176.300 0.144 0.000 1.031 244 R CA -0.450 55.805 56.100 0.257 0.000 0.905 244 R CB 1.203 31.615 30.300 0.186 0.000 1.050 244 R HN 0.708 nan 8.270 nan 0.000 0.456 245 L N 2.685 123.984 121.223 0.126 0.000 2.317 245 L HA 0.227 4.567 4.340 0.000 0.000 0.281 245 L C 1.424 178.347 176.870 0.088 0.000 1.024 245 L CA -0.661 54.241 54.840 0.103 0.000 0.810 245 L CB 1.715 43.820 42.059 0.076 0.000 1.240 245 L HN 0.570 nan 8.230 nan 0.000 0.427 246 E N 1.808 122.063 120.200 0.092 0.000 2.017 246 E HA -0.113 4.237 4.350 0.000 0.000 0.193 246 E C 0.522 177.169 176.600 0.079 0.000 0.997 246 E CA 1.246 57.690 56.400 0.073 0.000 0.804 246 E CB 0.225 29.964 29.700 0.065 0.000 0.757 246 E HN 0.398 nan 8.360 nan 0.000 0.448 247 K N 0.587 121.059 120.400 0.119 0.000 2.227 247 K HA 0.351 4.671 4.320 0.000 0.000 0.280 247 K C -0.699 175.958 176.600 0.094 0.000 1.041 247 K CA -0.257 56.108 56.287 0.130 0.000 0.905 247 K CB 1.200 33.822 32.500 0.203 0.000 1.068 247 K HN -0.029 nan 8.250 nan 0.000 0.470 248 A N 2.770 125.619 122.820 0.048 0.000 2.531 248 A HA 0.406 4.726 4.320 0.000 0.000 0.236 248 A C -0.450 177.090 177.584 -0.073 0.000 1.062 248 A CA 0.363 52.397 52.037 -0.006 0.000 0.760 248 A CB 0.130 19.135 19.000 0.008 0.000 0.995 248 A HN 0.801 nan 8.150 nan 0.000 0.501 249 A N 2.059 124.768 122.820 -0.184 0.000 2.456 249 A HA 0.632 4.952 4.320 0.000 0.000 0.288 249 A C 0.026 177.473 177.584 -0.227 0.000 1.042 249 A CA 0.067 51.877 52.037 -0.378 0.000 0.738 249 A CB 0.417 18.770 19.000 -1.078 0.000 1.266 249 A HN 1.797 nan 8.150 nan 0.000 0.407 250 T N -0.031 114.444 114.554 -0.131 0.000 2.898 250 T HA 0.287 4.637 4.350 0.000 0.000 0.301 250 T C 0.935 175.618 174.700 -0.027 0.000 1.049 250 T CA 0.124 62.205 62.100 -0.032 0.000 1.095 250 T CB 0.354 69.231 68.868 0.015 0.000 0.976 250 T HN 0.628 nan 8.240 nan 0.000 0.539 251 Y N 1.014 121.290 120.300 -0.040 0.000 2.241 251 Y HA -0.150 4.400 4.550 0.000 0.000 0.286 251 Y C 2.588 178.514 175.900 0.043 0.000 1.166 251 Y CA 2.204 60.308 58.100 0.007 0.000 1.203 251 Y CB -0.172 38.312 38.460 0.039 0.000 0.977 251 Y HN 0.955 nan 8.280 nan 0.000 0.529 252 E N -0.544 119.734 120.200 0.130 0.000 2.110 252 E HA -0.274 4.076 4.350 0.000 0.000 0.193 252 E C 2.043 178.653 176.600 0.017 0.000 0.988 252 E CA 1.490 57.943 56.400 0.089 0.000 0.804 252 E CB -0.034 29.720 29.700 0.089 0.000 0.745 252 E HN 0.622 nan 8.360 nan 0.000 0.458 253 Q N -0.128 119.666 119.800 -0.011 0.000 2.137 253 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 253 Q C 2.200 178.220 176.000 0.034 0.000 0.960 253 Q CA 0.970 56.786 55.803 0.021 0.000 0.847 253 Q CB 0.086 28.841 28.738 0.029 0.000 0.915 253 Q HN 0.356 nan 8.270 nan 0.000 0.448 254 I N 0.741 121.217 120.570 -0.158 0.000 2.163 254 I HA -0.325 3.845 4.170 0.000 0.000 0.243 254 I C 2.114 178.102 176.117 -0.216 0.000 1.085 254 I CA 1.321 62.509 61.300 -0.186 0.000 1.347 254 I CB -0.224 37.540 38.000 -0.394 0.000 1.044 254 I HN 0.112 nan 8.210 nan 0.000 0.408 255 K N 0.918 121.188 120.400 -0.217 0.000 2.009 255 K HA -0.193 4.128 4.320 0.000 0.000 0.210 255 K C 2.310 178.808 176.600 -0.169 0.000 1.049 255 K CA 1.700 57.939 56.287 -0.080 0.000 0.929 255 K CB -0.400 32.178 32.500 0.131 0.000 0.714 255 K HN 0.327 nan 8.250 nan 0.000 0.440 256 A N 1.385 124.142 122.820 -0.106 0.000 1.903 256 A HA -0.255 4.065 4.320 0.000 0.000 0.219 256 A C 2.357 179.858 177.584 -0.138 0.000 1.191 256 A CA 2.318 54.286 52.037 -0.115 0.000 0.638 256 A CB -0.945 18.033 19.000 -0.038 0.000 0.823 256 A HN 0.404 nan 8.150 nan 0.000 0.451 257 A N -0.868 121.900 122.820 -0.086 0.000 1.873 257 A HA 0.048 4.368 4.320 0.000 0.000 0.215 257 A C 2.249 179.725 177.584 -0.179 0.000 1.186 257 A CA 1.723 53.695 52.037 -0.108 0.000 0.616 257 A CB -0.977 17.999 19.000 -0.039 0.000 0.823 257 A HN 0.433 nan 8.150 nan 0.000 0.442 258 V N 0.249 120.009 119.914 -0.258 0.000 2.287 258 V HA -0.285 3.835 4.120 0.000 0.000 0.248 258 V C 2.544 178.493 176.094 -0.242 0.000 1.053 258 V CA 2.461 64.571 62.300 -0.317 0.000 1.027 258 V CB -0.673 30.741 31.823 -0.683 0.000 0.646 258 V HN 0.648 nan 8.190 nan 0.000 0.447 259 K N -0.024 120.130 120.400 -0.410 0.000 2.057 259 K HA -0.159 4.161 4.320 0.000 0.000 0.207 259 K C 2.249 178.704 176.600 -0.242 0.000 1.049 259 K CA 1.447 57.439 56.287 -0.493 0.000 0.931 259 K CB -0.358 31.647 32.500 -0.826 0.000 0.714 259 K HN 0.431 nan 8.250 nan 0.000 0.440 260 A N 1.035 123.735 122.820 -0.200 0.000 1.883 260 A HA -0.158 4.162 4.320 0.000 0.000 0.217 260 A C 2.312 179.834 177.584 -0.104 0.000 1.186 260 A CA 2.052 54.011 52.037 -0.131 0.000 0.624 260 A CB -0.873 18.057 19.000 -0.116 0.000 0.822 260 A HN 0.470 nan 8.150 nan 0.000 0.444 261 A N -0.416 122.338 122.820 -0.110 0.000 1.969 261 A HA 0.211 4.531 4.320 0.000 0.000 0.218 261 A C 2.447 179.995 177.584 -0.059 0.000 1.169 261 A CA 1.912 53.898 52.037 -0.085 0.000 0.635 261 A CB -0.855 18.088 19.000 -0.094 0.000 0.810 261 A HN 1.047 nan 8.150 nan 0.000 0.445 262 A N -0.173 122.616 122.820 -0.051 0.000 1.930 262 A HA -0.110 4.210 4.320 0.000 0.000 0.217 262 A C 1.835 179.415 177.584 -0.006 0.000 1.175 262 A CA 1.505 53.541 52.037 -0.002 0.000 0.627 262 A CB -0.352 18.680 19.000 0.054 0.000 0.815 262 A HN 0.622 nan 8.150 nan 0.000 0.443 263 E N -0.834 119.348 120.200 -0.031 0.000 2.442 263 E HA 0.145 4.495 4.350 0.000 0.000 0.195 263 E C 1.459 178.042 176.600 -0.028 0.000 1.030 263 E CA 0.231 56.616 56.400 -0.024 0.000 0.869 263 E CB 0.177 29.855 29.700 -0.037 0.000 0.857 263 E HN 0.574 nan 8.360 nan 0.000 0.505 264 G N 1.001 109.779 108.800 -0.038 0.000 3.157 264 G HA2 -0.061 3.899 3.960 0.000 0.000 0.206 264 G HA3 -0.061 3.899 3.960 0.000 0.000 0.206 264 G C 0.765 175.644 174.900 -0.035 0.000 1.903 264 G CA -0.228 44.850 45.100 -0.037 0.000 0.771 264 G HN 0.078 nan 8.290 nan 0.000 0.750 265 E N -0.526 119.649 120.200 -0.042 0.000 2.418 265 E HA 0.094 4.445 4.350 0.000 0.000 0.197 265 E C 1.587 178.160 176.600 -0.046 0.000 1.026 265 E CA 0.497 56.873 56.400 -0.040 0.000 0.862 265 E CB -0.078 29.597 29.700 -0.042 0.000 0.799 265 E HN 0.342 nan 8.360 nan 0.000 0.518 266 M N 0.683 120.255 119.600 -0.047 0.000 2.589 266 M HA 0.160 4.640 4.480 0.000 0.000 0.344 266 M C -0.120 176.159 176.300 -0.035 0.000 1.168 266 M CA -0.324 54.945 55.300 -0.052 0.000 0.956 266 M CB 0.678 33.246 32.600 -0.053 0.000 1.370 266 M HN -0.178 nan 8.290 nan 0.000 0.518 267 K N 1.241 121.624 120.400 -0.027 0.000 2.491 267 K HA 0.085 4.405 4.320 0.000 0.000 0.279 267 K C 1.182 177.774 176.600 -0.014 0.000 1.026 267 K CA 1.458 57.738 56.287 -0.011 0.000 1.070 267 K CB 0.264 32.758 32.500 -0.010 0.000 0.887 267 K HN 0.563 nan 8.250 nan 0.000 0.481 268 G N 2.020 110.822 108.800 0.004 0.000 2.205 268 G HA2 -0.273 3.687 3.960 0.000 0.000 0.261 268 G HA3 -0.273 3.687 3.960 0.000 0.000 0.261 268 G C 0.579 175.474 174.900 -0.009 0.000 0.980 268 G CA 0.385 45.487 45.100 0.004 0.000 0.632 268 G HN 0.473 nan 8.290 nan 0.000 0.533 269 V N 0.028 119.927 119.914 -0.025 0.000 2.627 269 V HA 0.453 4.573 4.120 0.000 0.000 0.239 269 V C 1.368 177.462 176.094 -0.000 0.000 1.077 269 V CA 1.092 63.367 62.300 -0.041 0.000 1.103 269 V CB 0.256 32.021 31.823 -0.097 0.000 0.802 269 V HN 0.337 nan 8.190 nan 0.000 0.482 270 L N 0.809 122.038 121.223 0.010 0.000 2.307 270 L HA 0.750 5.090 4.340 0.000 0.000 0.284 270 L C 0.087 177.010 176.870 0.088 0.000 1.023 270 L CA -0.077 54.790 54.840 0.044 0.000 0.810 270 L CB 1.234 43.303 42.059 0.018 0.000 1.231 270 L HN 0.329 nan 8.230 nan 0.000 0.423 271 G N 2.663 111.550 108.800 0.145 0.000 2.600 271 G HA2 0.496 4.456 3.960 0.000 0.000 0.303 271 G HA3 0.496 4.456 3.960 0.000 0.000 0.303 271 G C -2.356 172.731 174.900 0.313 0.000 1.253 271 G CA -0.364 44.855 45.100 0.200 0.000 0.974 271 G HN 0.528 nan 8.290 nan 0.000 0.483 272 Y N -0.384 120.027 120.300 0.185 0.000 2.441 272 Y HA 0.620 5.170 4.550 0.000 0.000 0.334 272 Y C -0.660 175.376 175.900 0.227 0.000 1.061 272 Y CA -0.648 57.599 58.100 0.245 0.000 1.032 272 Y CB 2.428 40.992 38.460 0.174 0.000 1.266 272 Y HN 0.754 nan 8.280 nan 0.000 0.441 273 T N 4.302 118.681 114.554 -0.292 0.000 2.909 273 T HA 0.374 4.724 4.350 0.000 0.000 0.299 273 T C -0.458 174.047 174.700 -0.325 0.000 1.073 273 T CA -0.475 61.529 62.100 -0.160 0.000 0.999 273 T CB 1.481 70.392 68.868 0.072 0.000 1.098 273 T HN 0.840 nan 8.240 nan 0.000 0.477 274 E N 1.780 121.917 120.200 -0.105 0.000 2.548 274 E HA 0.184 4.534 4.350 0.000 0.000 0.206 274 E C -0.591 176.015 176.600 0.009 0.000 1.005 274 E CA -0.394 55.988 56.400 -0.030 0.000 0.951 274 E CB 0.557 30.306 29.700 0.082 0.000 1.035 274 E HN 0.516 nan 8.360 nan 0.000 0.470 275 D N 0.955 121.358 120.400 0.006 0.000 2.423 275 D HA 0.074 4.714 4.640 0.000 0.000 0.255 275 D C -0.058 176.241 176.300 -0.001 0.000 1.174 275 D CA -0.170 53.829 54.000 -0.001 0.000 1.008 275 D CB 0.683 41.470 40.800 -0.022 0.000 1.101 275 D HN -0.152 nan 8.370 nan 0.000 0.516 276 D N 0.724 121.114 120.400 -0.016 0.000 2.845 276 D HA 0.103 4.743 4.640 0.000 0.000 0.235 276 D C -0.117 176.161 176.300 -0.038 0.000 1.158 276 D CA -0.128 53.865 54.000 -0.012 0.000 0.990 276 D CB -0.267 40.524 40.800 -0.015 0.000 1.094 276 D HN 0.092 nan 8.370 nan 0.000 0.486 277 V N -0.937 118.957 119.914 -0.032 0.000 2.834 277 V HA 0.635 4.755 4.120 0.000 0.000 0.301 277 V C 0.645 176.654 176.094 -0.142 0.000 1.066 277 V CA -0.686 61.529 62.300 -0.141 0.000 1.052 277 V CB 1.409 33.138 31.823 -0.157 0.000 1.021 277 V HN 0.079 nan 8.190 nan 0.000 0.480 278 V N 0.630 120.367 119.914 -0.295 0.000 3.145 278 V HA 0.660 4.780 4.120 0.000 0.000 0.311 278 V C 1.359 177.111 176.094 -0.571 0.000 1.238 278 V CA 0.120 62.248 62.300 -0.288 0.000 1.066 278 V CB 0.864 32.606 31.823 -0.134 0.000 1.144 278 V HN 1.199 nan 8.190 nan 0.000 0.465 279 S N 0.015 115.459 115.700 -0.427 0.000 2.368 279 S HA -0.195 4.275 4.470 0.000 0.000 0.225 279 S C 1.774 176.244 174.600 -0.216 0.000 1.030 279 S CA 1.917 59.895 58.200 -0.369 0.000 0.999 279 S CB -1.414 61.801 63.200 0.025 0.000 0.844 279 S HN 1.500 nan 8.310 nan 0.000 0.459 280 T N -0.165 114.273 114.554 -0.193 0.000 2.977 280 T HA -0.052 4.299 4.350 0.000 0.000 0.271 280 T C 1.071 175.623 174.700 -0.246 0.000 1.105 280 T CA 1.183 63.184 62.100 -0.165 0.000 1.116 280 T CB -0.592 68.196 68.868 -0.133 0.000 0.878 280 T HN 0.297 nan 8.240 nan 0.000 0.509 281 D N 0.764 120.908 120.400 -0.428 0.000 2.350 281 D HA 0.030 4.670 4.640 0.000 0.000 0.216 281 D C 0.470 176.263 176.300 -0.844 0.000 0.968 281 D CA 0.669 54.274 54.000 -0.658 0.000 0.894 281 D CB -0.219 40.048 40.800 -0.889 0.000 0.909 281 D HN 0.548 nan 8.370 nan 0.000 0.520 282 F N -0.014 119.794 119.950 -0.236 0.000 2.668 282 F HA 0.184 4.712 4.527 0.000 0.000 0.301 282 F C 0.651 176.422 175.800 -0.049 0.000 1.106 282 F CA -0.953 56.968 58.000 -0.132 0.000 1.289 282 F CB -0.309 38.608 39.000 -0.137 0.000 1.006 282 F HN -0.312 nan 8.300 nan 0.000 0.535 283 N N 1.188 119.903 118.700 0.025 0.000 2.431 283 N HA 0.362 5.102 4.740 0.000 0.000 0.265 283 N C 1.007 176.584 175.510 0.112 0.000 1.184 283 N CA 1.176 54.265 53.050 0.065 0.000 0.943 283 N CB 0.634 39.111 38.487 -0.017 0.000 1.080 283 N HN 0.456 nan 8.380 nan 0.000 0.477 284 G N 2.109 111.034 108.800 0.208 0.000 2.141 284 G HA2 -0.268 3.692 3.960 0.000 0.000 0.231 284 G HA3 -0.268 3.692 3.960 0.000 0.000 0.231 284 G C -0.004 174.957 174.900 0.102 0.000 0.984 284 G CA 0.196 45.383 45.100 0.145 0.000 0.660 284 G HN 0.713 nan 8.290 nan 0.000 0.525 285 E N 0.815 121.102 120.200 0.144 0.000 2.324 285 E HA 0.506 4.856 4.350 0.000 0.000 0.271 285 E C 0.955 177.632 176.600 0.129 0.000 1.028 285 E CA -0.184 56.313 56.400 0.162 0.000 0.890 285 E CB 0.915 30.780 29.700 0.275 0.000 1.004 285 E HN 0.305 nan 8.360 nan 0.000 0.431 289 S N 0.673 116.417 115.700 0.073 0.000 2.706 289 S HA 0.625 5.095 4.470 0.000 0.000 0.270 289 S C -1.451 173.213 174.600 0.107 0.000 1.163 289 S CA -0.368 57.877 58.200 0.073 0.000 1.042 289 S CB 1.482 64.700 63.200 0.030 0.000 1.079 289 S HN 0.444 nan 8.310 nan 0.000 0.474 290 V N 5.940 125.912 119.914 0.096 0.000 2.326 290 V HA 0.472 4.592 4.120 0.000 0.000 0.281 290 V C -0.223 175.952 176.094 0.134 0.000 1.015 290 V CA -0.721 61.643 62.300 0.107 0.000 0.823 290 V CB 0.759 32.589 31.823 0.012 0.000 1.009 290 V HN 0.857 nan 8.190 nan 0.000 0.436 291 F N 4.193 124.175 119.950 0.053 0.000 2.495 291 F HA 0.330 4.857 4.527 0.000 0.000 0.365 291 F C 0.541 176.322 175.800 -0.032 0.000 1.090 291 F CA 0.045 58.060 58.000 0.026 0.000 1.235 291 F CB 0.708 39.764 39.000 0.094 0.000 1.119 291 F HN 0.510 nan 8.300 nan 0.000 0.562 292 D N 5.539 125.538 120.400 -0.668 0.000 2.473 292 D HA 0.314 4.954 4.640 0.000 0.000 0.226 292 D C 0.726 176.631 176.300 -0.658 0.000 1.089 292 D CA 0.108 53.862 54.000 -0.410 0.000 0.883 292 D CB 1.372 42.129 40.800 -0.071 0.000 1.029 292 D HN 0.709 nan 8.370 nan 0.000 0.517 293 A N 4.565 127.126 122.820 -0.432 0.000 1.883 293 A HA -0.205 4.115 4.320 0.000 0.000 0.217 293 A C 1.899 179.547 177.584 0.106 0.000 1.186 293 A CA 1.349 53.385 52.037 -0.002 0.000 0.624 293 A CB -0.131 18.952 19.000 0.139 0.000 0.822 293 A HN 0.548 nan 8.150 nan 0.000 0.444 294 K N -0.495 119.905 120.400 -0.001 0.000 2.228 294 K HA 0.145 4.465 4.320 0.000 0.000 0.202 294 K C 2.173 178.738 176.600 -0.060 0.000 1.051 294 K CA 0.742 57.020 56.287 -0.013 0.000 0.960 294 K CB -0.198 32.302 32.500 0.001 0.000 0.743 294 K HN 0.432 nan 8.250 nan 0.000 0.458 295 A N 1.954 124.736 122.820 -0.064 0.000 1.930 295 A HA 0.010 4.330 4.320 0.000 0.000 0.217 295 A C 1.477 178.992 177.584 -0.114 0.000 1.175 295 A CA 1.203 53.196 52.037 -0.072 0.000 0.627 295 A CB -0.767 18.196 19.000 -0.061 0.000 0.815 295 A HN 0.332 nan 8.150 nan 0.000 0.443 296 G N -1.261 107.471 108.800 -0.113 0.000 2.651 296 G HA2 0.446 4.406 3.960 0.000 0.000 0.260 296 G HA3 0.446 4.406 3.960 0.000 0.000 0.260 296 G C -0.514 174.249 174.900 -0.228 0.000 1.216 296 G CA 0.096 45.156 45.100 -0.067 0.000 0.913 296 G HN 0.698 nan 8.290 nan 0.000 0.535 297 I N -0.819 119.654 120.570 -0.161 0.000 2.743 297 I HA 0.605 4.775 4.170 0.000 0.000 0.292 297 I C -0.515 175.537 176.117 -0.107 0.000 1.343 297 I CA -0.845 60.321 61.300 -0.223 0.000 1.038 297 I CB 1.952 39.858 38.000 -0.157 0.000 1.311 297 I HN 0.734 nan 8.210 nan 0.000 0.426 298 A N 6.021 128.782 122.820 -0.097 0.000 2.304 298 A HA 0.544 4.864 4.320 0.000 0.000 0.323 298 A C -0.011 177.571 177.584 -0.003 0.000 1.195 298 A CA -0.515 51.520 52.037 -0.003 0.000 0.826 298 A CB 1.433 20.480 19.000 0.078 0.000 1.184 298 A HN 0.855 nan 8.150 nan 0.000 0.496 299 L N 2.039 123.286 121.223 0.039 0.000 2.068 299 L HA 0.125 4.465 4.340 0.000 0.000 0.204 299 L C 0.751 177.674 176.870 0.089 0.000 1.076 299 L CA 2.340 57.235 54.840 0.091 0.000 0.753 299 L CB -0.503 41.687 42.059 0.219 0.000 0.910 299 L HN 0.991 nan 8.230 nan 0.000 0.439 300 N N -4.305 114.463 118.700 0.113 0.000 3.316 300 N HA 0.181 4.921 4.740 0.000 0.000 0.300 300 N C -0.234 175.320 175.510 0.074 0.000 1.567 300 N CA -0.394 52.706 53.050 0.083 0.000 0.821 300 N CB -0.178 38.358 38.487 0.080 0.000 1.748 300 N HN -0.245 nan 8.380 nan 0.000 0.603 301 D N -1.297 119.130 120.400 0.046 0.000 2.363 301 D HA 0.051 4.691 4.640 0.000 0.000 0.226 301 D C -0.131 176.176 176.300 0.011 0.000 1.020 301 D CA 0.882 54.889 54.000 0.012 0.000 0.892 301 D CB -0.425 40.373 40.800 -0.004 0.000 0.900 301 D HN 0.503 nan 8.370 nan 0.000 0.531 302 N N -0.980 117.761 118.700 0.068 0.000 2.171 302 N HA 0.095 4.835 4.740 0.000 0.000 0.212 302 N C -0.793 174.847 175.510 0.217 0.000 1.184 302 N CA -0.186 52.921 53.050 0.094 0.000 0.888 302 N CB 0.943 39.473 38.487 0.071 0.000 1.038 302 N HN -0.087 nan 8.380 nan 0.000 0.517 303 F N 1.265 121.216 119.950 0.002 0.000 2.745 303 F HA 0.576 5.103 4.527 0.001 0.000 0.343 303 F C -1.140 174.676 175.800 0.027 0.000 1.196 303 F CA -1.270 56.738 58.000 0.013 0.000 1.021 303 F CB 0.949 39.955 39.000 0.011 0.000 1.297 303 F HN -0.323 nan 8.300 nan 0.000 0.486 304 V N 5.807 125.574 119.914 -0.244 0.000 3.078 304 V HA 0.590 4.710 4.120 0.000 0.000 0.311 304 V C -1.638 174.323 176.094 -0.221 0.000 1.138 304 V CA -0.759 61.449 62.300 -0.153 0.000 1.007 304 V CB 2.444 34.278 31.823 0.018 0.000 1.045 304 V HN 0.685 nan 8.190 nan 0.000 0.432 305 K N 4.905 125.235 120.400 -0.116 0.000 2.450 305 K HA 0.657 4.977 4.320 0.000 0.000 0.257 305 K C -1.744 174.869 176.600 0.023 0.000 0.953 305 K CA -0.559 55.672 56.287 -0.095 0.000 0.844 305 K CB 1.284 33.707 32.500 -0.128 0.000 1.103 305 K HN 0.680 nan 8.250 nan 0.000 0.429 306 L N 4.137 125.384 121.223 0.040 0.000 2.329 306 L HA 0.540 4.880 4.340 0.000 0.000 0.279 306 L C -0.754 176.102 176.870 -0.024 0.000 1.014 306 L CA -1.258 53.651 54.840 0.114 0.000 0.814 306 L CB 2.018 44.228 42.059 0.252 0.000 1.257 306 L HN 0.285 nan 8.230 nan 0.000 0.424 307 V N 1.679 121.487 119.914 -0.178 0.000 2.448 307 V HA 0.562 4.682 4.120 0.000 0.000 0.295 307 V C -0.264 175.598 176.094 -0.386 0.000 1.025 307 V CA -0.372 61.742 62.300 -0.310 0.000 0.859 307 V CB 1.729 33.338 31.823 -0.357 0.000 0.988 307 V HN 0.783 nan 8.190 nan 0.000 0.431 308 S N 3.991 119.495 115.700 -0.327 0.000 2.547 308 S HA 0.705 5.175 4.470 0.000 0.000 0.281 308 S C -1.545 172.881 174.600 -0.289 0.000 1.118 308 S CA -0.545 57.528 58.200 -0.211 0.000 0.947 308 S CB 1.008 64.221 63.200 0.022 0.000 1.053 308 S HN 0.542 nan 8.310 nan 0.000 0.482 309 W N 3.492 124.664 121.300 -0.214 0.000 2.436 309 W HA 0.666 5.327 4.660 0.001 0.000 0.347 309 W C -0.633 175.855 176.519 -0.051 0.000 1.136 309 W CA -0.324 56.832 57.345 -0.315 0.000 1.286 309 W CB 1.049 29.890 29.460 -1.033 0.000 1.253 309 W HN 0.686 nan 8.180 nan 0.000 0.617 310 Y N -0.703 119.640 120.300 0.072 0.000 2.480 310 Y HA 0.258 4.808 4.550 0.001 0.000 0.329 310 Y C -0.971 174.991 175.900 0.103 0.000 1.127 310 Y CA -2.153 55.986 58.100 0.065 0.000 1.037 310 Y CB 0.653 39.138 38.460 0.041 0.000 1.320 310 Y HN 0.328 nan 8.280 nan 0.000 0.446 311 D N 4.158 124.660 120.400 0.171 0.000 2.470 311 D HA 0.014 4.654 4.640 0.000 0.000 0.226 311 D C 0.820 177.217 176.300 0.161 0.000 1.196 311 D CA 0.262 54.335 54.000 0.122 0.000 0.979 311 D CB 0.175 41.085 40.800 0.182 0.000 1.059 311 D HN 0.812 nan 8.370 nan 0.000 0.515 312 N N 3.134 121.865 118.700 0.051 0.000 2.144 312 N HA -0.285 4.455 4.740 0.000 0.000 0.195 312 N C 0.977 176.604 175.510 0.194 0.000 1.006 312 N CA 1.407 54.567 53.050 0.183 0.000 0.880 312 N CB -0.087 38.418 38.487 0.029 0.000 1.018 312 N HN 0.544 nan 8.380 nan 0.000 0.443 313 E N -0.003 120.297 120.200 0.167 0.000 2.021 313 E HA -0.023 4.327 4.350 0.000 0.000 0.189 313 E C 1.952 178.654 176.600 0.170 0.000 0.980 313 E CA 1.617 58.125 56.400 0.180 0.000 0.803 313 E CB -0.039 29.797 29.700 0.227 0.000 0.766 313 E HN 0.390 nan 8.360 nan 0.000 0.449 314 T N 0.081 114.716 114.554 0.135 0.000 2.732 314 T HA -0.070 4.281 4.350 0.000 0.000 0.261 314 T C 1.917 176.678 174.700 0.102 0.000 1.040 314 T CA 1.084 63.215 62.100 0.051 0.000 1.145 314 T CB -0.639 68.231 68.868 0.003 0.000 0.866 314 T HN 0.327 nan 8.240 nan 0.000 0.427 315 G N 0.086 108.977 108.800 0.153 0.000 2.440 315 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 315 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 315 G C 1.418 176.411 174.900 0.155 0.000 1.154 315 G CA 0.822 46.010 45.100 0.147 0.000 0.767 315 G HN 0.519 nan 8.290 nan 0.000 0.552 316 Y N 1.878 122.234 120.300 0.093 0.000 2.181 316 Y HA -0.103 4.447 4.550 -0.000 0.000 0.288 316 Y C 3.128 179.070 175.900 0.070 0.000 1.146 316 Y CA 1.771 59.921 58.100 0.084 0.000 1.164 316 Y CB -0.148 38.376 38.460 0.106 0.000 0.982 316 Y HN 0.225 nan 8.280 nan 0.000 0.515 317 S N 0.459 116.255 115.700 0.160 0.000 2.382 317 S HA -0.196 4.274 4.470 0.000 0.000 0.228 317 S C 1.772 176.364 174.600 -0.013 0.000 1.027 317 S CA 1.261 59.500 58.200 0.065 0.000 0.991 317 S CB -0.378 62.875 63.200 0.089 0.000 0.823 317 S HN 0.564 nan 8.310 nan 0.000 0.469 318 N N 1.030 119.730 118.700 0.000 0.000 2.120 318 N HA -0.051 4.689 4.740 0.000 0.000 0.188 318 N C 1.544 177.033 175.510 -0.036 0.000 1.024 318 N CA 1.069 54.112 53.050 -0.013 0.000 0.852 318 N CB -0.172 38.317 38.487 0.004 0.000 1.003 318 N HN 0.186 nan 8.380 nan 0.000 0.424 319 K N 0.816 121.175 120.400 -0.069 0.000 2.217 319 K HA 0.058 4.378 4.320 0.000 0.000 0.202 319 K C 1.977 178.536 176.600 -0.068 0.000 1.051 319 K CA 0.105 56.347 56.287 -0.075 0.000 0.952 319 K CB -0.502 31.930 32.500 -0.114 0.000 0.736 319 K HN -0.044 nan 8.250 nan 0.000 0.453 320 V N 0.979 120.766 119.914 -0.212 0.000 2.287 320 V HA -0.246 3.874 4.120 0.000 0.000 0.248 320 V C 2.043 178.091 176.094 -0.077 0.000 1.053 320 V CA 1.648 63.839 62.300 -0.182 0.000 1.027 320 V CB -0.400 31.303 31.823 -0.199 0.000 0.646 320 V HN 0.234 nan 8.190 nan 0.000 0.447 321 L N -0.346 120.845 121.223 -0.054 0.000 2.141 321 L HA -0.149 4.191 4.340 0.000 0.000 0.209 321 L C 2.281 179.146 176.870 -0.009 0.000 1.094 321 L CA 1.274 56.091 54.840 -0.038 0.000 0.763 321 L CB -0.678 41.362 42.059 -0.032 0.000 0.908 321 L HN 0.346 nan 8.230 nan 0.000 0.437 322 D N -0.062 120.365 120.400 0.044 0.000 2.144 322 D HA -0.152 4.488 4.640 0.000 0.000 0.200 322 D C 2.089 178.507 176.300 0.198 0.000 0.978 322 D CA 0.940 55.025 54.000 0.142 0.000 0.833 322 D CB -0.009 40.889 40.800 0.164 0.000 0.961 322 D HN 0.136 nan 8.370 nan 0.000 0.470 323 L N 0.855 122.145 121.223 0.111 0.000 2.141 323 L HA -0.016 4.324 4.340 0.000 0.000 0.209 323 L C 2.058 178.750 176.870 -0.297 0.000 1.094 323 L CA 1.047 55.708 54.840 -0.299 0.000 0.763 323 L CB -0.379 41.527 42.059 -0.255 0.000 0.908 323 L HN -0.027 nan 8.230 nan 0.000 0.437 324 I N -0.809 119.660 120.570 -0.169 0.000 2.202 324 I HA -0.277 3.894 4.170 0.000 0.000 0.242 324 I C 2.553 178.577 176.117 -0.155 0.000 1.091 324 I CA 1.114 62.311 61.300 -0.171 0.000 1.368 324 I CB -0.609 37.315 38.000 -0.126 0.000 1.058 324 I HN 0.301 nan 8.210 nan 0.000 0.410 325 A N 0.145 122.911 122.820 -0.090 0.000 1.908 325 A HA -0.321 3.999 4.320 0.000 0.000 0.218 325 A C 2.189 179.725 177.584 -0.080 0.000 1.181 325 A CA 2.316 54.317 52.037 -0.060 0.000 0.627 325 A CB -1.006 17.991 19.000 -0.004 0.000 0.818 325 A HN 0.550 nan 8.150 nan 0.000 0.445 326 H N 0.371 119.320 119.070 -0.201 0.000 2.363 326 H HA -0.004 4.552 4.556 0.000 0.000 0.301 326 H C 1.818 176.923 175.328 -0.373 0.000 1.074 326 H CA 1.692 57.590 56.048 -0.249 0.000 1.354 326 H CB -0.286 29.282 29.762 -0.324 0.000 1.397 326 H HN 0.536 nan 8.280 nan 0.000 0.516 327 I N -0.713 119.509 120.570 -0.580 0.000 2.614 327 I HA -0.060 4.110 4.170 0.000 0.000 0.258 327 I C 1.471 177.402 176.117 -0.311 0.000 1.189 327 I CA 1.402 62.209 61.300 -0.822 0.000 1.462 327 I CB -0.217 37.170 38.000 -1.022 0.000 1.092 327 I HN 0.291 nan 8.210 nan 0.000 0.442 328 S N -0.462 115.095 115.700 -0.238 0.000 2.582 328 S HA 0.320 4.790 4.470 0.000 0.000 0.234 328 S C 0.598 175.127 174.600 -0.118 0.000 0.961 328 S CA -0.740 57.379 58.200 -0.136 0.000 0.953 328 S CB -0.266 62.864 63.200 -0.117 0.000 0.800 328 S HN 0.370 nan 8.310 nan 0.000 0.471 329 K N 0.000 120.304 120.400 -0.160 0.000 2.780 329 K HA 0.000 4.320 4.320 0.000 0.000 0.191 329 K CA 0.000 56.209 56.287 -0.129 0.000 0.838 329 K CB 0.000 32.394 32.500 -0.177 0.000 1.064 329 K HN 0.000 nan 8.250 nan 0.000 0.543