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 1rfn_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGEDAKPG QFPWQVVLNG KXVDAFcGGS IVNEKWIVTA AHcVTGVKIT DATA SEQUENCE VVAGEHNIEE TEHTEQKRNV IRIIPHHNYA INKYNHDIAL LELDEPLVLN DATA SEQUENCE SYVTPICIAD KEYIFLKFGS GYVSGWGRVF XHKGRSALVL QYLRVPLVDR DATA SEQUENCE ATcLRSTKFT IYNNMFcAFH EGRDScQGDS GGPHVTEVEG TSFLTGIISW DATA SEQUENCE GEXEcMKGKY GIYTKVSRYV NWIKEKTKLT 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.012 176.094 -0.137 0.000 1.182 16 V CA 0.000 62.254 62.300 -0.076 0.000 1.235 16 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 17 V N 2.992 122.832 119.914 -0.123 0.000 2.567 17 V HA 0.735 4.855 4.120 -0.000 0.000 0.289 17 V C 1.349 177.320 176.094 -0.206 0.000 1.049 17 V CA 0.803 62.977 62.300 -0.209 0.000 0.969 17 V CB 1.294 33.041 31.823 -0.126 0.000 0.995 17 V HN 1.636 nan 8.190 nan 0.000 0.471 18 G N 3.223 111.853 108.800 -0.284 0.000 2.221 18 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.265 18 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.265 18 G C 0.426 175.186 174.900 -0.233 0.000 1.041 18 G CA 0.236 45.191 45.100 -0.241 0.000 0.807 18 G HN 1.334 nan 8.290 nan 0.000 0.502 19 G N -1.306 107.342 108.800 -0.253 0.000 2.671 19 G HA2 0.743 4.703 3.960 -0.000 0.000 0.275 19 G HA3 0.743 4.703 3.960 -0.000 0.000 0.275 19 G C -0.350 174.349 174.900 -0.335 0.000 1.368 19 G CA -0.367 44.554 45.100 -0.297 0.000 1.044 19 G HN 0.436 nan 8.290 nan 0.000 0.543 20 E N -0.918 118.990 120.200 -0.487 0.000 2.393 20 E HA 0.287 4.637 4.350 -0.000 0.000 0.273 20 E C -1.648 174.760 176.600 -0.320 0.000 0.918 20 E CA -0.714 55.435 56.400 -0.419 0.000 0.773 20 E CB 2.133 31.523 29.700 -0.517 0.000 1.275 20 E HN 0.380 nan 8.360 nan 0.000 0.451 21 D N 1.259 121.597 120.400 -0.105 0.000 2.383 21 D HA 0.301 4.941 4.640 -0.000 0.000 0.252 21 D C -0.505 175.936 176.300 0.235 0.000 1.166 21 D CA 0.076 54.096 54.000 0.032 0.000 0.879 21 D CB 0.924 41.760 40.800 0.060 0.000 1.164 21 D HN 0.439 nan 8.370 nan 0.000 0.462 22 A N 3.173 126.197 122.820 0.340 0.000 2.351 22 A HA 0.273 4.593 4.320 -0.000 0.000 0.257 22 A C 0.343 178.178 177.584 0.418 0.000 1.087 22 A CA -0.540 51.818 52.037 0.536 0.000 0.798 22 A CB 0.472 19.801 19.000 0.549 0.000 1.033 22 A HN 0.314 nan 8.150 nan 0.000 0.488 23 K N 1.331 121.892 120.400 0.267 0.000 2.144 23 K HA 0.350 4.670 4.320 -0.000 0.000 0.270 23 K C -2.701 173.919 176.600 0.032 0.000 1.005 23 K CA -1.891 54.466 56.287 0.117 0.000 0.932 23 K CB 0.405 32.923 32.500 0.030 0.000 1.021 23 K HN 0.357 nan 8.250 nan 0.000 0.462 24 P HA -0.046 nan 4.420 nan 0.000 0.264 24 P C 0.525 177.843 177.300 0.030 0.000 1.183 24 P CA 0.909 63.897 63.100 -0.187 0.000 0.763 24 P CB 0.337 31.853 31.700 -0.305 0.000 0.807 25 G N 2.410 111.271 108.800 0.100 0.000 2.148 25 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 25 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 25 G C 0.959 175.686 174.900 -0.289 0.000 0.981 25 G CA 0.382 45.411 45.100 -0.117 0.000 0.670 25 G HN 0.584 nan 8.290 nan 0.000 0.528 26 Q N -1.179 118.446 119.800 -0.291 0.000 2.331 26 Q HA 0.288 4.628 4.340 -0.000 0.000 0.203 26 Q C 0.108 175.380 176.000 -1.212 0.000 0.944 26 Q CA 0.638 56.048 55.803 -0.654 0.000 0.892 26 Q CB 0.096 28.459 28.738 -0.625 0.000 0.983 26 Q HN 0.589 nan 8.270 nan 0.000 0.482 27 F N -0.880 118.711 119.950 -0.598 0.000 2.710 27 F HA 0.350 4.877 4.527 -0.000 0.000 0.345 27 F C -2.141 172.968 175.800 -1.153 0.000 1.362 27 F CA -1.978 55.305 58.000 -1.195 0.000 1.175 27 F CB 1.440 40.031 39.000 -0.681 0.000 1.561 27 F HN -0.027 nan 8.300 nan 0.000 0.593 28 P HA -0.180 nan 4.420 nan 0.000 0.218 28 P C 1.204 178.395 177.300 -0.181 0.000 1.146 28 P CA 1.643 64.510 63.100 -0.389 0.000 0.813 28 P CB -0.079 31.465 31.700 -0.260 0.000 0.778 29 W N -0.919 120.446 121.300 0.108 0.000 2.678 29 W HA 0.184 4.844 4.660 -0.000 0.000 0.256 29 W C 0.674 177.276 176.519 0.140 0.000 1.280 29 W CA -0.278 57.130 57.345 0.104 0.000 1.345 29 W CB -1.651 27.854 29.460 0.075 0.000 1.118 29 W HN -0.131 nan 8.180 nan 0.000 0.629 30 Q N 2.677 122.500 119.800 0.038 0.000 2.337 30 Q HA 0.338 4.677 4.340 -0.000 0.000 0.270 30 Q C -0.256 175.890 176.000 0.244 0.000 1.002 30 Q CA 0.027 55.933 55.803 0.171 0.000 0.888 30 Q CB 1.056 29.820 28.738 0.044 0.000 1.222 30 Q HN 0.250 nan 8.270 nan 0.000 0.400 31 V N 1.359 121.438 119.914 0.274 0.000 3.078 31 V HA 0.859 4.979 4.120 -0.000 0.000 0.311 31 V C -1.257 174.962 176.094 0.210 0.000 1.138 31 V CA -1.041 61.386 62.300 0.212 0.000 1.007 31 V CB 1.819 33.717 31.823 0.124 0.000 1.045 31 V HN 0.593 nan 8.190 nan 0.000 0.432 32 V N 3.081 123.001 119.914 0.010 0.000 2.715 32 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 32 V C -0.699 175.309 176.094 -0.143 0.000 1.054 32 V CA -0.749 61.485 62.300 -0.109 0.000 0.928 32 V CB 1.868 33.403 31.823 -0.481 0.000 1.007 32 V HN 0.897 nan 8.190 nan 0.000 0.437 33 L N 5.680 126.770 121.223 -0.223 0.000 2.317 33 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 33 L C -0.526 176.313 176.870 -0.052 0.000 1.024 33 L CA -0.659 54.064 54.840 -0.196 0.000 0.810 33 L CB 1.757 43.575 42.059 -0.402 0.000 1.240 33 L HN 0.596 nan 8.230 nan 0.000 0.427 34 N N 1.692 120.505 118.700 0.189 0.000 2.258 34 N HA 0.685 5.425 4.740 -0.000 0.000 0.299 34 N C -0.082 175.591 175.510 0.273 0.000 1.047 34 N CA -0.213 52.997 53.050 0.267 0.000 0.814 34 N CB 2.832 41.364 38.487 0.076 0.000 1.413 34 N HN 0.846 nan 8.380 nan 0.000 0.478 35 G N 0.693 109.588 108.800 0.158 0.000 3.453 35 G HA2 0.116 4.076 3.960 -0.000 0.000 0.165 35 G HA3 0.116 4.076 3.960 -0.000 0.000 0.165 35 G C -0.338 174.493 174.900 -0.115 0.000 1.220 35 G CA -0.201 44.862 45.100 -0.062 0.000 1.305 35 G HN 0.466 nan 8.290 nan 0.000 0.695 39 D N 2.053 122.515 120.400 0.104 0.000 2.345 39 D HA 0.514 5.154 4.640 -0.000 0.000 0.247 39 D C 0.910 177.268 176.300 0.098 0.000 1.108 39 D CA 0.989 55.041 54.000 0.088 0.000 0.894 39 D CB 1.646 42.450 40.800 0.007 0.000 1.203 39 D HN 1.460 nan 8.370 nan 0.000 0.430 40 A N 2.242 125.080 122.820 0.030 0.000 2.745 40 A HA -0.275 4.045 4.320 -0.000 0.000 0.296 40 A C 0.908 178.506 177.584 0.023 0.000 1.500 40 A CA 1.162 53.171 52.037 -0.048 0.000 0.766 40 A CB -2.568 16.388 19.000 -0.073 0.000 1.030 40 A HN 0.620 nan 8.150 nan 0.000 0.489 41 F N -2.389 117.576 119.950 0.024 0.000 2.558 41 F HA 0.452 4.978 4.527 -0.000 0.000 0.298 41 F C 0.803 176.641 175.800 0.064 0.000 1.119 41 F CA 0.058 58.085 58.000 0.046 0.000 1.451 41 F CB -0.326 38.692 39.000 0.029 0.000 1.091 41 F HN 0.385 nan 8.300 nan 0.000 0.563 42 c N -0.092 117.984 118.600 -0.874 0.000 3.321 42 c HA 0.780 5.350 4.570 -0.000 0.000 0.329 42 c C 0.620 174.511 174.090 -0.332 0.000 1.394 42 c CA -0.542 55.440 56.329 -0.577 0.000 1.291 42 c CB 1.199 43.245 42.510 -0.772 0.000 1.606 42 c HN 0.624 nan 8.230 nan 0.000 0.463 43 G N -0.370 108.362 108.800 -0.112 0.000 2.820 43 G HA2 0.869 4.829 3.960 -0.000 0.000 0.291 43 G HA3 0.869 4.829 3.960 -0.000 0.000 0.291 43 G C -0.433 174.484 174.900 0.028 0.000 1.323 43 G CA 0.092 45.211 45.100 0.032 0.000 1.055 43 G HN 1.389 nan 8.290 nan 0.000 0.520 44 G N -1.833 107.032 108.800 0.109 0.000 2.548 44 G HA2 0.565 4.525 3.960 -0.000 0.000 0.301 44 G HA3 0.565 4.525 3.960 -0.000 0.000 0.301 44 G C -1.444 173.569 174.900 0.188 0.000 1.349 44 G CA -0.206 44.967 45.100 0.121 0.000 0.792 44 G HN 0.947 nan 8.290 nan 0.000 0.481 45 S N -0.840 114.976 115.700 0.194 0.000 2.546 45 S HA 0.540 5.010 4.470 -0.000 0.000 0.274 45 S C -0.503 174.226 174.600 0.216 0.000 1.121 45 S CA -0.494 57.857 58.200 0.251 0.000 0.887 45 S CB 1.536 64.880 63.200 0.239 0.000 1.094 45 S HN 0.570 nan 8.310 nan 0.000 0.474 46 I N 2.844 123.562 120.570 0.246 0.000 2.379 46 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 46 I C 0.916 177.138 176.117 0.175 0.000 1.063 46 I CA -0.194 61.227 61.300 0.201 0.000 1.351 46 I CB 0.838 38.958 38.000 0.201 0.000 1.410 46 I HN 0.446 nan 8.210 nan 0.000 0.505 47 V N 5.726 125.740 119.914 0.167 0.000 2.599 47 V HA -0.029 4.090 4.120 -0.000 0.000 0.245 47 V C 0.325 176.492 176.094 0.123 0.000 1.046 47 V CA 1.249 63.626 62.300 0.128 0.000 1.065 47 V CB -0.825 31.076 31.823 0.130 0.000 0.703 47 V HN 1.041 nan 8.190 nan 0.000 0.464 48 N N -2.258 116.542 118.700 0.168 0.000 3.339 48 N HA 0.106 4.846 4.740 -0.000 0.000 0.275 48 N C 0.033 175.629 175.510 0.143 0.000 1.514 48 N CA -0.447 52.691 53.050 0.147 0.000 0.879 48 N CB 0.507 39.086 38.487 0.153 0.000 1.557 48 N HN -0.164 nan 8.380 nan 0.000 0.524 49 E N -0.158 120.107 120.200 0.108 0.000 2.208 49 E HA -0.165 4.184 4.350 -0.000 0.000 0.202 49 E C 0.611 177.232 176.600 0.036 0.000 1.014 49 E CA 1.584 58.025 56.400 0.069 0.000 0.819 49 E CB -0.024 29.708 29.700 0.055 0.000 0.735 49 E HN 0.490 nan 8.360 nan 0.000 0.469 50 K N -1.507 118.923 120.400 0.050 0.000 2.373 50 K HA 0.104 4.424 4.320 -0.000 0.000 0.200 50 K C -0.727 175.648 176.600 -0.375 0.000 1.054 50 K CA -0.098 56.095 56.287 -0.157 0.000 1.065 50 K CB 0.617 32.987 32.500 -0.218 0.000 0.886 50 K HN 0.049 nan 8.250 nan 0.000 0.546 51 W N 0.483 121.788 121.300 0.009 0.000 2.819 51 W HA 0.436 5.096 4.660 -0.000 0.000 0.337 51 W C -0.624 175.909 176.519 0.023 0.000 1.077 51 W CA -0.709 56.638 57.345 0.003 0.000 1.226 51 W CB 0.861 30.307 29.460 -0.023 0.000 1.419 51 W HN -0.259 nan 8.180 nan 0.000 0.502 52 I N 2.561 123.283 120.570 0.253 0.000 2.530 52 I HA 0.510 4.680 4.170 -0.000 0.000 0.297 52 I C -0.388 175.847 176.117 0.196 0.000 1.011 52 I CA -1.200 60.210 61.300 0.184 0.000 1.107 52 I CB 1.824 39.892 38.000 0.113 0.000 1.285 52 I HN 0.085 nan 8.210 nan 0.000 0.436 53 V N 4.058 124.073 119.914 0.168 0.000 2.547 53 V HA 0.874 4.994 4.120 -0.000 0.000 0.299 53 V C 0.004 176.180 176.094 0.138 0.000 1.040 53 V CA -0.380 62.015 62.300 0.159 0.000 0.913 53 V CB 1.431 33.347 31.823 0.155 0.000 0.992 53 V HN 0.867 nan 8.190 nan 0.000 0.449 54 T N 1.618 116.245 114.554 0.122 0.000 2.648 54 T HA 0.704 5.054 4.350 -0.000 0.000 0.304 54 T C -1.055 173.677 174.700 0.052 0.000 1.312 54 T CA 0.243 62.391 62.100 0.079 0.000 1.023 54 T CB 1.555 70.450 68.868 0.044 0.000 1.612 54 T HN 1.189 nan 8.240 nan 0.000 0.487 55 A N 0.435 123.259 122.820 0.007 0.000 2.316 55 A HA 0.753 5.073 4.320 -0.000 0.000 0.284 55 A C 1.446 178.961 177.584 -0.115 0.000 1.115 55 A CA 0.304 52.332 52.037 -0.015 0.000 0.812 55 A CB 0.370 19.388 19.000 0.031 0.000 1.064 55 A HN 1.239 nan 8.150 nan 0.000 0.489 56 A N 0.963 123.649 122.820 -0.223 0.000 1.930 56 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 56 A C 1.751 179.137 177.584 -0.330 0.000 1.175 56 A CA 1.627 53.383 52.037 -0.467 0.000 0.627 56 A CB -0.898 17.356 19.000 -1.243 0.000 0.815 56 A HN 1.090 nan 8.150 nan 0.000 0.443 57 H N -1.714 117.249 119.070 -0.179 0.000 2.567 57 H HA -0.008 4.548 4.556 -0.000 0.000 0.276 57 H C 1.485 176.873 175.328 0.100 0.000 1.016 57 H CA 1.216 57.268 56.048 0.008 0.000 1.186 57 H CB -0.745 29.034 29.762 0.029 0.000 1.351 57 H HN 0.394 nan 8.280 nan 0.000 0.605 58 c N 1.220 119.607 118.600 -0.355 0.000 2.514 58 c HA 0.200 4.770 4.570 -0.000 0.000 0.271 58 c C 1.277 175.462 174.090 0.157 0.000 1.399 58 c CA -0.292 55.996 56.329 -0.069 0.000 1.765 58 c CB -0.286 42.177 42.510 -0.078 0.000 1.893 58 c HN 0.272 nan 8.230 nan 0.000 0.531 59 V N 0.322 120.266 119.914 0.050 0.000 2.966 59 V HA 0.386 4.506 4.120 -0.000 0.000 0.317 59 V C 0.200 176.319 176.094 0.041 0.000 1.070 59 V CA -0.177 62.160 62.300 0.063 0.000 1.008 59 V CB 1.619 33.473 31.823 0.051 0.000 1.070 59 V HN 0.169 nan 8.190 nan 0.000 0.457 60 T N 1.361 115.922 114.554 0.011 0.000 2.902 60 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 60 T C 0.958 175.652 174.700 -0.011 0.000 1.009 60 T CA 0.709 62.814 62.100 0.007 0.000 1.051 60 T CB 1.237 70.113 68.868 0.012 0.000 0.999 60 T HN 1.368 nan 8.240 nan 0.000 0.474 61 G N 1.803 110.598 108.800 -0.009 0.000 2.812 61 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 61 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 61 G C 0.248 175.130 174.900 -0.030 0.000 1.275 61 G CA -0.095 44.994 45.100 -0.019 0.000 0.769 61 G HN 0.842 nan 8.290 nan 0.000 0.527 62 V N 2.952 122.836 119.914 -0.050 0.000 2.617 62 V HA 0.271 4.391 4.120 -0.000 0.000 0.304 62 V C 1.044 177.111 176.094 -0.045 0.000 1.040 62 V CA 0.925 63.181 62.300 -0.073 0.000 1.149 62 V CB 1.338 33.074 31.823 -0.146 0.000 0.914 62 V HN 0.598 nan 8.190 nan 0.000 0.487 63 K N 6.013 126.390 120.400 -0.037 0.000 2.316 63 K HA 0.373 4.693 4.320 -0.000 0.000 0.289 63 K C -0.551 176.050 176.600 0.002 0.000 1.070 63 K CA -0.392 55.886 56.287 -0.015 0.000 0.928 63 K CB 0.304 32.795 32.500 -0.015 0.000 1.039 63 K HN 0.620 nan 8.250 nan 0.000 0.480 64 I N 3.578 124.167 120.570 0.030 0.000 2.396 64 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 64 I C 0.025 176.177 176.117 0.058 0.000 0.999 64 I CA -0.436 60.914 61.300 0.084 0.000 1.310 64 I CB 1.847 39.925 38.000 0.129 0.000 1.404 64 I HN 0.566 nan 8.210 nan 0.000 0.496 65 T N 5.583 120.180 114.554 0.071 0.000 2.792 65 T HA 0.439 4.789 4.350 -0.000 0.000 0.280 65 T C -0.364 174.348 174.700 0.021 0.000 0.990 65 T CA -0.427 61.691 62.100 0.029 0.000 0.960 65 T CB 1.766 70.643 68.868 0.015 0.000 0.939 65 T HN 0.170 nan 8.240 nan 0.000 0.439 66 V N 4.170 124.084 119.914 -0.001 0.000 2.398 66 V HA 0.513 4.633 4.120 -0.000 0.000 0.286 66 V C -0.245 175.834 176.094 -0.026 0.000 1.026 66 V CA -0.683 61.610 62.300 -0.011 0.000 0.868 66 V CB 1.737 33.559 31.823 -0.000 0.000 0.982 66 V HN 0.689 nan 8.190 nan 0.000 0.443 67 V N 4.281 124.166 119.914 -0.048 0.000 2.409 67 V HA 0.817 4.937 4.120 -0.000 0.000 0.291 67 V C 0.349 176.432 176.094 -0.019 0.000 1.020 67 V CA -0.437 61.830 62.300 -0.056 0.000 0.848 67 V CB 1.513 33.266 31.823 -0.118 0.000 0.990 67 V HN 0.988 nan 8.190 nan 0.000 0.430 68 A N 3.087 125.917 122.820 0.017 0.000 2.311 68 A HA 0.823 5.143 4.320 -0.000 0.000 0.334 68 A C 1.026 178.654 177.584 0.073 0.000 1.139 68 A CA -0.048 52.028 52.037 0.066 0.000 0.830 68 A CB 1.092 20.135 19.000 0.071 0.000 1.234 68 A HN 2.134 nan 8.150 nan 0.000 0.483 69 G N 0.157 109.031 108.800 0.123 0.000 2.198 69 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.257 69 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.257 69 G C -0.073 174.903 174.900 0.126 0.000 1.042 69 G CA 0.412 45.598 45.100 0.143 0.000 0.791 69 G HN 0.715 nan 8.290 nan 0.000 0.502 70 E N -1.114 119.195 120.200 0.180 0.000 2.266 70 E HA 0.594 4.944 4.350 -0.000 0.000 0.277 70 E C 0.701 177.586 176.600 0.474 0.000 1.018 70 E CA -0.491 56.021 56.400 0.188 0.000 0.840 70 E CB 1.555 31.214 29.700 -0.068 0.000 1.082 70 E HN 0.514 nan 8.360 nan 0.000 0.395 71 H N 2.054 121.299 119.070 0.292 0.000 2.286 71 H HA 0.193 4.749 4.556 -0.000 0.000 0.163 71 H C -0.190 175.373 175.328 0.392 0.000 1.015 71 H CA 0.012 56.269 56.048 0.348 0.000 1.107 71 H CB 0.373 30.241 29.762 0.176 0.000 1.050 71 H HN 0.327 nan 8.280 nan 0.000 0.360 72 N N 1.418 120.182 118.700 0.108 0.000 2.439 72 N HA 0.053 4.793 4.740 -0.000 0.000 0.249 72 N C 0.424 175.933 175.510 -0.003 0.000 1.003 72 N CA -0.022 53.052 53.050 0.041 0.000 0.942 72 N CB 0.792 39.320 38.487 0.067 0.000 1.115 72 N HN 0.419 nan 8.380 nan 0.000 0.505 73 I N 3.335 123.865 120.570 -0.067 0.000 2.850 73 I HA -0.125 4.045 4.170 -0.000 0.000 0.266 73 I C 1.861 177.899 176.117 -0.131 0.000 1.257 73 I CA 1.010 62.167 61.300 -0.237 0.000 1.465 73 I CB 0.012 37.770 38.000 -0.404 0.000 1.091 73 I HN 0.641 nan 8.210 nan 0.000 0.467 74 E N -0.324 119.840 120.200 -0.060 0.000 2.201 74 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 74 E C 0.857 177.434 176.600 -0.039 0.000 0.957 74 E CA 0.438 56.814 56.400 -0.041 0.000 0.858 74 E CB 0.285 29.978 29.700 -0.012 0.000 0.816 74 E HN 0.302 nan 8.360 nan 0.000 0.475 75 E N -0.767 119.416 120.200 -0.030 0.000 2.284 75 E HA 0.365 4.715 4.350 -0.000 0.000 0.255 75 E C -0.976 175.579 176.600 -0.075 0.000 1.052 75 E CA -0.313 56.065 56.400 -0.036 0.000 0.904 75 E CB 1.612 31.309 29.700 -0.005 0.000 1.217 75 E HN -0.187 nan 8.360 nan 0.000 0.438 76 T N 1.979 116.463 114.554 -0.117 0.000 3.042 76 T HA 0.175 4.525 4.350 -0.000 0.000 0.356 76 T C 0.039 174.552 174.700 -0.311 0.000 1.233 76 T CA -0.283 61.675 62.100 -0.238 0.000 1.038 76 T CB 0.252 68.924 68.868 -0.328 0.000 1.089 76 T HN 0.301 nan 8.240 nan 0.000 0.531 77 E N 1.113 121.203 120.200 -0.184 0.000 2.347 77 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 77 E C 0.668 177.211 176.600 -0.096 0.000 1.008 77 E CA 0.305 56.637 56.400 -0.113 0.000 0.852 77 E CB -0.067 29.592 29.700 -0.067 0.000 0.783 77 E HN 0.622 nan 8.360 nan 0.000 0.505 78 H N -1.927 117.092 119.070 -0.084 0.000 3.257 78 H HA -0.139 4.417 4.556 -0.000 0.000 0.222 78 H C 0.878 176.128 175.328 -0.130 0.000 1.143 78 H CA 1.531 57.526 56.048 -0.089 0.000 1.152 78 H CB -2.056 27.659 29.762 -0.077 0.000 1.188 78 H HN 0.434 nan 8.280 nan 0.000 0.315 79 T N -2.832 111.652 114.554 -0.117 0.000 2.985 79 T HA 0.231 4.581 4.350 -0.000 0.000 0.254 79 T C 0.697 175.358 174.700 -0.066 0.000 1.021 79 T CA -0.054 61.934 62.100 -0.188 0.000 0.957 79 T CB 1.027 69.576 68.868 -0.532 0.000 1.047 79 T HN 0.069 nan 8.240 nan 0.000 0.511 80 E N 1.968 122.132 120.200 -0.059 0.000 2.418 80 E HA 0.366 4.716 4.350 -0.000 0.000 0.261 80 E C -0.202 176.389 176.600 -0.015 0.000 1.070 80 E CA 0.367 56.745 56.400 -0.036 0.000 0.931 80 E CB 0.310 29.969 29.700 -0.068 0.000 0.954 80 E HN 0.439 nan 8.360 nan 0.000 0.439 81 Q N 1.433 121.228 119.800 -0.008 0.000 2.309 81 Q HA 0.237 4.577 4.340 -0.000 0.000 0.254 81 Q C -1.108 174.885 176.000 -0.011 0.000 0.938 81 Q CA -0.454 55.349 55.803 -0.001 0.000 0.789 81 Q CB 1.756 30.505 28.738 0.019 0.000 1.313 81 Q HN 0.277 nan 8.270 nan 0.000 0.438 82 K N 2.299 122.687 120.400 -0.019 0.000 2.143 82 K HA 0.544 4.864 4.320 -0.000 0.000 0.272 82 K C -0.287 176.301 176.600 -0.020 0.000 1.001 82 K CA -0.669 55.603 56.287 -0.024 0.000 0.915 82 K CB 1.071 33.554 32.500 -0.029 0.000 1.047 82 K HN 0.243 nan 8.250 nan 0.000 0.458 83 R N 1.599 122.086 120.500 -0.022 0.000 2.707 83 R HA 0.354 4.694 4.340 -0.000 0.000 0.272 83 R C -0.950 175.332 176.300 -0.029 0.000 1.011 83 R CA -0.940 55.144 56.100 -0.028 0.000 0.893 83 R CB 1.621 31.901 30.300 -0.033 0.000 1.233 83 R HN 0.694 nan 8.270 nan 0.000 0.464 84 N N 0.394 119.073 118.700 -0.036 0.000 2.417 84 N HA 0.320 5.060 4.740 -0.000 0.000 0.300 84 N C -0.515 174.964 175.510 -0.051 0.000 1.102 84 N CA -0.580 52.450 53.050 -0.033 0.000 0.886 84 N CB 2.225 40.694 38.487 -0.030 0.000 1.203 84 N HN 0.143 nan 8.380 nan 0.000 0.496 85 V N 2.533 122.422 119.914 -0.041 0.000 2.461 85 V HA 0.187 4.307 4.120 -0.000 0.000 0.275 85 V C 1.587 177.645 176.094 -0.060 0.000 1.047 85 V CA -0.398 61.867 62.300 -0.058 0.000 0.955 85 V CB 0.456 32.265 31.823 -0.024 0.000 0.988 85 V HN 0.668 nan 8.190 nan 0.000 0.471 86 I N 1.872 122.385 120.570 -0.095 0.000 3.976 86 I HA 0.544 4.714 4.170 -0.000 0.000 0.337 86 I C 0.554 176.634 176.117 -0.060 0.000 1.359 86 I CA 0.001 61.257 61.300 -0.074 0.000 1.098 86 I CB 0.071 38.019 38.000 -0.087 0.000 1.027 86 I HN 0.630 nan 8.210 nan 0.000 0.394 87 R N 1.365 121.828 120.500 -0.062 0.000 2.725 87 R HA 0.569 4.909 4.340 -0.000 0.000 0.254 87 R C -2.278 174.043 176.300 0.035 0.000 1.076 87 R CA -0.563 55.533 56.100 -0.006 0.000 0.940 87 R CB 1.681 31.986 30.300 0.008 0.000 1.260 87 R HN 0.255 nan 8.270 nan 0.000 0.466 88 I N 5.352 125.973 120.570 0.086 0.000 2.466 88 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 88 I C -0.412 175.808 176.117 0.173 0.000 1.026 88 I CA -0.826 60.548 61.300 0.123 0.000 1.078 88 I CB 2.157 40.212 38.000 0.092 0.000 1.249 88 I HN 0.467 nan 8.210 nan 0.000 0.429 89 I N 7.753 128.465 120.570 0.236 0.000 2.537 89 I HA 0.322 4.492 4.170 -0.000 0.000 0.276 89 I C -2.546 173.811 176.117 0.400 0.000 1.063 89 I CA -1.684 59.795 61.300 0.298 0.000 1.144 89 I CB 1.366 39.543 38.000 0.296 0.000 1.252 89 I HN 0.194 nan 8.210 nan 0.000 0.480 90 P HA 0.127 nan 4.420 nan 0.000 0.277 90 P C -0.523 176.892 177.300 0.192 0.000 1.240 90 P CA -0.326 62.893 63.100 0.198 0.000 0.798 90 P CB 0.444 32.212 31.700 0.114 0.000 0.979 91 H N 1.403 120.334 119.070 -0.231 0.000 3.001 91 H HA -0.049 4.507 4.556 0.000 0.000 0.334 91 H C 1.332 176.436 175.328 -0.374 0.000 1.034 91 H CA 0.676 56.275 56.048 -0.748 0.000 1.420 91 H CB 0.399 29.556 29.762 -1.008 0.000 1.405 91 H HN 0.562 nan 8.280 nan 0.000 0.593 92 H N 1.693 120.318 119.070 -0.742 0.000 2.489 92 H HA -0.107 4.449 4.556 0.001 0.000 0.295 92 H C 1.104 176.192 175.328 -0.401 0.000 1.082 92 H CA 1.684 57.472 56.048 -0.433 0.000 1.295 92 H CB -0.178 29.375 29.762 -0.347 0.000 1.380 92 H HN 0.583 nan 8.280 nan 0.000 0.548 93 N N -0.728 117.576 118.700 -0.660 0.000 2.412 93 N HA -0.001 4.739 4.740 -0.000 0.000 0.184 93 N C -0.343 174.915 175.510 -0.421 0.000 1.101 93 N CA -0.012 52.740 53.050 -0.498 0.000 0.881 93 N CB 0.011 37.979 38.487 -0.865 0.000 0.969 93 N HN 0.375 nan 8.380 nan 0.000 0.459 94 Y N 0.759 120.893 120.300 -0.277 0.000 2.397 94 Y HA 0.316 4.866 4.550 -0.000 0.000 0.335 94 Y C 1.389 177.223 175.900 -0.110 0.000 1.213 94 Y CA 0.049 58.077 58.100 -0.120 0.000 1.391 94 Y CB 0.502 38.928 38.460 -0.057 0.000 1.293 94 Y HN 0.153 nan 8.280 nan 0.000 0.557 95 A N 3.337 126.019 122.820 -0.230 0.000 2.066 95 A HA -0.386 3.934 4.320 -0.000 0.000 0.231 95 A C 1.455 178.941 177.584 -0.163 0.000 0.465 95 A CA 2.335 54.275 52.037 -0.161 0.000 1.110 95 A CB -2.208 16.717 19.000 -0.125 0.000 1.434 95 A HN 0.726 nan 8.150 nan 0.000 0.706 96 I N -0.336 120.123 120.570 -0.185 0.000 2.235 96 I HA 0.122 4.292 4.170 -0.000 0.000 0.241 96 I C 1.023 177.031 176.117 -0.180 0.000 1.085 96 I CA 1.902 63.108 61.300 -0.157 0.000 1.378 96 I CB -0.192 37.718 38.000 -0.149 0.000 1.076 96 I HN 0.672 nan 8.210 nan 0.000 0.415 97 N N -0.030 118.519 118.700 -0.253 0.000 2.446 97 N HA 0.129 4.869 4.740 -0.000 0.000 0.272 97 N C -0.324 174.956 175.510 -0.384 0.000 1.127 97 N CA -0.310 52.575 53.050 -0.274 0.000 0.896 97 N CB 1.644 40.005 38.487 -0.210 0.000 1.658 97 N HN 0.157 nan 8.380 nan 0.000 0.483 98 K N 1.222 121.353 120.400 -0.448 0.000 2.358 98 K HA 0.170 4.490 4.320 -0.000 0.000 0.197 98 K C -0.170 176.121 176.600 -0.514 0.000 1.025 98 K CA 0.356 56.348 56.287 -0.493 0.000 1.104 98 K CB 0.283 32.429 32.500 -0.591 0.000 0.855 98 K HN 0.363 nan 8.250 nan 0.000 0.531 99 Y N 0.846 121.071 120.300 -0.126 0.000 2.527 99 Y HA 0.272 4.822 4.550 0.000 0.000 0.247 99 Y C -0.264 175.659 175.900 0.039 0.000 1.138 99 Y CA -1.169 56.858 58.100 -0.121 0.000 1.228 99 Y CB 0.480 38.525 38.460 -0.692 0.000 1.252 99 Y HN 0.132 nan 8.280 nan 0.000 0.531 100 N N 0.415 119.182 118.700 0.112 0.000 2.419 100 N HA 0.131 4.871 4.740 -0.000 0.000 0.264 100 N C -0.835 174.819 175.510 0.241 0.000 1.031 100 N CA -0.020 53.054 53.050 0.040 0.000 0.951 100 N CB 0.111 38.473 38.487 -0.209 0.000 1.101 100 N HN 0.341 nan 8.380 nan 0.000 0.488 101 H N 0.275 119.414 119.070 0.116 0.000 2.931 101 H HA -0.151 4.405 4.556 0.000 0.000 0.290 101 H C -0.989 174.318 175.328 -0.034 0.000 1.264 101 H CA 0.402 56.465 56.048 0.025 0.000 1.140 101 H CB -1.359 28.484 29.762 0.135 0.000 1.343 101 H HN 0.581 nan 8.280 nan 0.000 0.403 102 D N 1.050 121.491 120.400 0.069 0.000 2.597 102 D HA 0.330 4.970 4.640 -0.000 0.000 0.228 102 D C -0.002 176.216 176.300 -0.137 0.000 1.120 102 D CA 0.239 54.239 54.000 -0.001 0.000 1.083 102 D CB -0.155 40.787 40.800 0.237 0.000 1.116 102 D HN 0.542 nan 8.370 nan 0.000 0.487 103 I N 0.803 121.209 120.570 -0.274 0.000 2.722 103 I HA 0.621 4.791 4.170 -0.000 0.000 0.292 103 I C -1.771 174.316 176.117 -0.050 0.000 1.267 103 I CA -0.553 60.635 61.300 -0.185 0.000 1.036 103 I CB 1.609 39.383 38.000 -0.375 0.000 1.281 103 I HN 0.216 nan 8.210 nan 0.000 0.423 104 A N 7.197 130.103 122.820 0.143 0.000 2.587 104 A HA 0.849 5.169 4.320 -0.000 0.000 0.293 104 A C -2.026 175.742 177.584 0.307 0.000 1.087 104 A CA -0.596 51.610 52.037 0.283 0.000 0.692 104 A CB 1.821 20.879 19.000 0.097 0.000 1.291 104 A HN 0.621 nan 8.150 nan 0.000 0.407 105 L N 0.748 122.157 121.223 0.309 0.000 2.334 105 L HA 0.668 5.008 4.340 -0.000 0.000 0.273 105 L C -1.038 176.008 176.870 0.294 0.000 1.013 105 L CA -0.565 54.425 54.840 0.250 0.000 0.816 105 L CB 1.713 43.820 42.059 0.081 0.000 1.278 105 L HN 0.581 nan 8.230 nan 0.000 0.431 106 L N 2.336 123.729 121.223 0.284 0.000 2.376 106 L HA 0.456 4.796 4.340 -0.000 0.000 0.275 106 L C -0.427 176.345 176.870 -0.163 0.000 0.987 106 L CA -0.397 54.499 54.840 0.093 0.000 0.828 106 L CB 2.205 44.298 42.059 0.057 0.000 1.249 106 L HN 0.609 nan 8.230 nan 0.000 0.409 107 E N 3.912 123.832 120.200 -0.467 0.000 2.200 107 E HA 0.461 4.810 4.350 -0.000 0.000 0.283 107 E C -1.066 175.244 176.600 -0.483 0.000 1.015 107 E CA -0.627 55.189 56.400 -0.973 0.000 0.819 107 E CB 1.198 30.209 29.700 -1.149 0.000 1.081 107 E HN 0.485 nan 8.360 nan 0.000 0.397 108 L N 4.011 124.969 121.223 -0.441 0.000 2.375 108 L HA 0.115 4.455 4.340 -0.000 0.000 0.271 108 L C 1.363 178.110 176.870 -0.204 0.000 1.107 108 L CA -0.729 53.969 54.840 -0.237 0.000 0.806 108 L CB 0.803 42.760 42.059 -0.171 0.000 1.146 108 L HN 0.731 nan 8.230 nan 0.000 0.447 109 D N 0.449 120.772 120.400 -0.128 0.000 2.097 109 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 109 D C 0.544 176.796 176.300 -0.079 0.000 0.989 109 D CA 1.083 55.026 54.000 -0.095 0.000 0.827 109 D CB 0.072 40.834 40.800 -0.064 0.000 0.966 109 D HN 0.433 nan 8.370 nan 0.000 0.456 110 E N 0.041 120.201 120.200 -0.068 0.000 2.238 110 E HA 0.480 4.830 4.350 -0.000 0.000 0.267 110 E C -2.789 173.782 176.600 -0.049 0.000 0.887 110 E CA -2.938 53.434 56.400 -0.048 0.000 0.769 110 E CB 2.218 31.900 29.700 -0.031 0.000 1.187 110 E HN -0.170 nan 8.360 nan 0.000 0.416 111 P HA 0.126 nan 4.420 nan 0.000 0.271 111 P C -0.631 176.666 177.300 -0.005 0.000 1.216 111 P CA -0.032 63.055 63.100 -0.022 0.000 0.776 111 P CB 0.478 32.175 31.700 -0.005 0.000 0.881 112 L N 2.017 123.243 121.223 0.006 0.000 2.436 112 L HA 0.216 4.556 4.340 -0.000 0.000 0.265 112 L C 0.087 176.974 176.870 0.029 0.000 1.168 112 L CA -0.583 54.269 54.840 0.021 0.000 0.815 112 L CB 0.546 42.626 42.059 0.036 0.000 1.109 112 L HN 0.091 nan 8.230 nan 0.000 0.462 113 V N 4.108 124.042 119.914 0.034 0.000 2.348 113 V HA 0.234 4.354 4.120 -0.000 0.000 0.270 113 V C 0.320 176.443 176.094 0.048 0.000 1.037 113 V CA -0.496 61.826 62.300 0.036 0.000 0.872 113 V CB 1.030 32.873 31.823 0.034 0.000 1.002 113 V HN 0.448 nan 8.190 nan 0.000 0.464 114 L N 6.393 127.643 121.223 0.045 0.000 2.416 114 L HA 0.395 4.735 4.340 -0.000 0.000 0.272 114 L C 0.342 177.237 176.870 0.041 0.000 1.161 114 L CA 0.246 55.114 54.840 0.047 0.000 0.845 114 L CB 0.409 42.493 42.059 0.041 0.000 1.119 114 L HN 0.970 nan 8.230 nan 0.000 0.464 115 N N -0.750 117.975 118.700 0.042 0.000 3.449 115 N HA 0.166 4.906 4.740 -0.000 0.000 0.312 115 N C -0.114 175.372 175.510 -0.039 0.000 1.582 115 N CA -0.734 52.332 53.050 0.027 0.000 0.850 115 N CB 0.618 39.157 38.487 0.087 0.000 1.822 115 N HN 0.155 nan 8.380 nan 0.000 0.577 116 S N -1.493 114.123 115.700 -0.140 0.000 2.500 116 S HA -0.023 4.447 4.470 -0.000 0.000 0.239 116 S C 0.279 174.535 174.600 -0.574 0.000 0.989 116 S CA 0.959 58.933 58.200 -0.376 0.000 0.951 116 S CB -0.646 62.241 63.200 -0.522 0.000 0.759 116 S HN 0.504 nan 8.310 nan 0.000 0.523 117 Y N -0.489 119.794 120.300 -0.028 0.000 2.462 117 Y HA 0.351 4.901 4.550 -0.000 0.000 0.253 117 Y C 0.397 176.288 175.900 -0.014 0.000 1.095 117 Y CA -0.241 57.841 58.100 -0.029 0.000 1.283 117 Y CB 0.721 39.178 38.460 -0.004 0.000 1.138 117 Y HN -0.051 nan 8.280 nan 0.000 0.522 118 V N 1.180 121.155 119.914 0.101 0.000 2.320 118 V HA 0.348 4.468 4.120 -0.000 0.000 0.268 118 V C -0.475 175.662 176.094 0.072 0.000 1.021 118 V CA -0.409 61.946 62.300 0.093 0.000 0.813 118 V CB 0.789 32.674 31.823 0.103 0.000 1.054 118 V HN 0.045 nan 8.190 nan 0.000 0.444 119 T N 6.543 121.147 114.554 0.084 0.000 2.848 119 T HA 0.495 4.845 4.350 -0.000 0.000 0.285 119 T C -2.743 172.098 174.700 0.235 0.000 0.995 119 T CA -1.246 60.928 62.100 0.124 0.000 0.970 119 T CB 2.773 71.704 68.868 0.105 0.000 0.976 119 T HN 0.328 nan 8.240 nan 0.000 0.441 120 P HA 0.321 nan 4.420 nan 0.000 0.272 120 P C -0.469 176.920 177.300 0.148 0.000 1.240 120 P CA -0.601 62.605 63.100 0.177 0.000 0.791 120 P CB 0.862 32.619 31.700 0.095 0.000 0.978 121 I N 1.165 121.760 120.570 0.042 0.000 2.577 121 I HA 0.180 4.350 4.170 -0.000 0.000 0.300 121 I C -0.390 175.562 176.117 -0.274 0.000 0.990 121 I CA -0.661 60.462 61.300 -0.295 0.000 1.283 121 I CB 0.730 38.489 38.000 -0.402 0.000 1.411 121 I HN 0.359 nan 8.210 nan 0.000 0.515 122 C N 7.011 126.023 119.300 -0.479 0.000 2.452 122 C HA 0.533 4.993 4.460 -0.000 0.000 0.379 122 C C -0.108 174.800 174.990 -0.137 0.000 1.275 122 C CA -0.498 58.233 59.018 -0.479 0.000 2.056 122 C CB -0.552 26.416 27.740 -1.287 0.000 2.506 122 C HN 0.426 nan 8.230 nan 0.000 0.560 123 I N 3.202 123.812 120.570 0.067 0.000 2.389 123 I HA 0.558 4.728 4.170 -0.000 0.000 0.288 123 I C 0.643 176.934 176.117 0.291 0.000 0.999 123 I CA 0.209 61.627 61.300 0.196 0.000 1.129 123 I CB 0.932 38.995 38.000 0.106 0.000 1.288 123 I HN 0.793 nan 8.210 nan 0.000 0.444 124 A N 3.757 126.781 122.820 0.340 0.000 2.248 124 A HA 0.575 4.895 4.320 -0.000 0.000 0.316 124 A C -0.211 177.405 177.584 0.053 0.000 1.101 124 A CA -0.529 51.604 52.037 0.159 0.000 0.875 124 A CB 0.388 19.327 19.000 -0.101 0.000 1.207 124 A HN 0.651 nan 8.150 nan 0.000 0.504 125 D N -0.339 120.068 120.400 0.010 0.000 2.429 125 D HA -0.090 4.550 4.640 -0.000 0.000 0.233 125 D C 1.182 177.482 176.300 0.001 0.000 1.202 125 D CA 0.597 54.617 54.000 0.034 0.000 0.879 125 D CB 0.584 41.450 40.800 0.110 0.000 1.212 125 D HN 0.542 nan 8.370 nan 0.000 0.465 126 K N 1.404 121.801 120.400 -0.005 0.000 2.147 126 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 126 K C 1.704 178.245 176.600 -0.100 0.000 1.049 126 K CA 1.483 57.748 56.287 -0.038 0.000 0.936 126 K CB 0.004 32.485 32.500 -0.031 0.000 0.722 126 K HN 0.586 nan 8.250 nan 0.000 0.446 127 E N -0.395 119.736 120.200 -0.114 0.000 2.076 127 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 127 E C -0.279 176.083 176.600 -0.398 0.000 0.979 127 E CA 0.416 56.680 56.400 -0.226 0.000 0.807 127 E CB 0.034 29.599 29.700 -0.226 0.000 0.761 127 E HN 0.291 nan 8.360 nan 0.000 0.454 128 Y N 1.003 121.040 120.300 -0.438 0.000 2.644 128 Y HA 0.090 4.639 4.550 -0.000 0.000 0.354 128 Y C 0.961 176.247 175.900 -1.023 0.000 1.166 128 Y CA 0.753 58.347 58.100 -0.844 0.000 1.591 128 Y CB -0.203 37.671 38.460 -0.976 0.000 1.346 128 Y HN 0.159 nan 8.280 nan 0.000 0.497 129 I N -1.049 119.264 120.570 -0.428 0.000 4.262 129 I HA -0.503 3.667 4.170 -0.000 0.000 0.084 129 I C 1.140 176.968 176.117 -0.483 0.000 0.540 129 I CA 0.758 61.824 61.300 -0.390 0.000 1.178 129 I CB -1.040 36.676 38.000 -0.473 0.000 1.046 129 I HN 0.313 nan 8.210 nan 0.000 0.173 130 F N 0.842 120.348 119.950 -0.739 0.000 2.293 130 F HA -0.043 4.484 4.527 0.000 0.000 0.300 130 F C 2.319 177.705 175.800 -0.689 0.000 1.086 130 F CA 1.605 58.888 58.000 -1.196 0.000 1.375 130 F CB -0.572 38.002 39.000 -0.710 0.000 1.045 130 F HN 0.197 nan 8.300 nan 0.000 0.516 131 L N 0.177 121.258 121.223 -0.237 0.000 2.093 131 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 131 L C 2.060 178.829 176.870 -0.168 0.000 1.085 131 L CA 1.404 56.117 54.840 -0.211 0.000 0.755 131 L CB -0.341 41.529 42.059 -0.315 0.000 0.904 131 L HN 0.085 nan 8.230 nan 0.000 0.435 132 K N -0.663 119.655 120.400 -0.136 0.000 2.442 132 K HA -0.113 4.207 4.320 -0.000 0.000 0.198 132 K C 1.624 178.340 176.600 0.194 0.000 1.042 132 K CA 0.542 56.824 56.287 -0.009 0.000 0.958 132 K CB -0.033 32.466 32.500 -0.002 0.000 0.766 132 K HN 0.192 nan 8.250 nan 0.000 0.474 133 F N 0.626 120.583 119.950 0.011 0.000 2.583 133 F HA -0.074 4.453 4.527 0.000 0.000 0.297 133 F C 2.022 177.822 175.800 0.001 0.000 1.131 133 F CA 1.142 59.153 58.000 0.019 0.000 1.467 133 F CB -0.868 38.155 39.000 0.038 0.000 1.097 133 F HN 0.325 nan 8.300 nan 0.000 0.586 134 G N -0.936 107.960 108.800 0.160 0.000 2.579 134 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.222 134 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.222 134 G C 0.566 175.502 174.900 0.060 0.000 1.201 134 G CA 0.254 45.394 45.100 0.067 0.000 0.710 134 G HN 0.331 nan 8.290 nan 0.000 0.516 135 S N 0.977 116.747 115.700 0.117 0.000 2.489 135 S HA 0.701 5.171 4.470 -0.000 0.000 0.291 135 S C 0.355 175.047 174.600 0.154 0.000 1.151 135 S CA 0.220 58.490 58.200 0.117 0.000 1.082 135 S CB 1.679 64.968 63.200 0.147 0.000 1.019 135 S HN 1.476 nan 8.310 nan 0.000 0.492 136 G N 1.216 110.069 108.800 0.089 0.000 2.619 136 G HA2 0.634 4.594 3.960 -0.000 0.000 0.296 136 G HA3 0.634 4.594 3.960 -0.000 0.000 0.296 136 G C -2.123 172.769 174.900 -0.012 0.000 1.334 136 G CA -0.467 44.581 45.100 -0.087 0.000 0.934 136 G HN 0.498 nan 8.290 nan 0.000 0.476 137 Y N 0.009 120.141 120.300 -0.281 0.000 2.341 137 Y HA 0.578 5.128 4.550 -0.000 0.000 0.337 137 Y C 0.164 175.985 175.900 -0.132 0.000 1.014 137 Y CA -1.029 57.029 58.100 -0.069 0.000 1.111 137 Y CB 2.275 40.812 38.460 0.129 0.000 1.194 137 Y HN 0.274 nan 8.280 nan 0.000 0.462 138 V N 3.425 123.352 119.914 0.021 0.000 2.540 138 V HA 0.739 4.859 4.120 -0.000 0.000 0.302 138 V C -0.700 175.372 176.094 -0.036 0.000 1.035 138 V CA -0.758 61.558 62.300 0.027 0.000 0.873 138 V CB 1.848 33.722 31.823 0.085 0.000 0.992 138 V HN 0.823 nan 8.190 nan 0.000 0.428 139 S N 2.383 118.026 115.700 -0.095 0.000 2.556 139 S HA 1.012 5.482 4.470 -0.000 0.000 0.271 139 S C -0.428 174.036 174.600 -0.227 0.000 1.135 139 S CA -0.178 57.859 58.200 -0.271 0.000 0.858 139 S CB 2.292 65.103 63.200 -0.649 0.000 1.114 139 S HN 1.617 nan 8.310 nan 0.000 0.468 140 G N 0.061 108.657 108.800 -0.340 0.000 2.328 140 G HA2 0.416 4.376 3.960 -0.000 0.000 0.295 140 G HA3 0.416 4.376 3.960 -0.000 0.000 0.295 140 G C -1.504 173.203 174.900 -0.320 0.000 1.413 140 G CA -0.816 44.128 45.100 -0.260 0.000 0.817 140 G HN 0.650 nan 8.290 nan 0.000 0.546 141 W N 1.544 122.820 121.300 -0.039 0.000 2.987 141 W HA 0.420 5.079 4.660 -0.000 0.000 0.441 141 W C 0.907 177.415 176.519 -0.018 0.000 0.853 141 W CA -0.143 57.180 57.345 -0.037 0.000 2.222 141 W CB 0.833 30.269 29.460 -0.039 0.000 1.139 141 W HN 0.776 nan 8.180 nan 0.000 0.819 142 G N 0.945 109.826 108.800 0.134 0.000 2.535 142 G HA2 0.279 4.239 3.960 -0.000 0.000 0.282 142 G HA3 0.279 4.239 3.960 -0.000 0.000 0.282 142 G C 0.201 175.146 174.900 0.076 0.000 1.350 142 G CA -0.798 44.366 45.100 0.107 0.000 1.039 142 G HN -0.020 nan 8.290 nan 0.000 0.509 143 R N -0.737 119.809 120.500 0.077 0.000 2.537 143 R HA 0.014 4.354 4.340 -0.000 0.000 0.281 143 R C 1.341 177.653 176.300 0.020 0.000 0.988 143 R CA 0.335 56.477 56.100 0.072 0.000 1.077 143 R CB 0.780 31.131 30.300 0.086 0.000 0.932 143 R HN 0.391 nan 8.270 nan 0.000 0.409 144 V N 0.214 120.132 119.914 0.006 0.000 3.649 144 V HA 0.277 4.397 4.120 -0.000 0.000 0.275 144 V C 0.138 175.955 176.094 -0.462 0.000 1.281 144 V CA 0.594 62.781 62.300 -0.190 0.000 1.143 144 V CB -0.548 31.174 31.823 -0.167 0.000 0.892 144 V HN 0.499 nan 8.190 nan 0.000 0.441 148 K N 2.289 122.506 120.400 -0.305 0.000 3.291 148 K HA -0.120 4.200 4.320 -0.000 0.000 0.290 148 K C 0.458 177.020 176.600 -0.064 0.000 1.235 148 K CA 1.039 57.172 56.287 -0.256 0.000 0.848 148 K CB -1.332 30.926 32.500 -0.403 0.000 1.295 148 K HN 0.734 nan 8.250 nan 0.000 0.497 149 G N 0.817 109.640 108.800 0.040 0.000 3.008 149 G HA2 0.522 4.482 3.960 -0.000 0.000 0.181 149 G HA3 0.522 4.482 3.960 -0.000 0.000 0.181 149 G C -0.308 174.646 174.900 0.091 0.000 1.309 149 G CA -0.644 44.507 45.100 0.085 0.000 1.009 149 G HN 0.235 nan 8.290 nan 0.000 0.584 150 R N -0.724 119.848 120.500 0.120 0.000 2.577 150 R HA 0.596 4.936 4.340 -0.000 0.000 0.269 150 R C -0.301 176.068 176.300 0.115 0.000 1.084 150 R CA -0.325 55.836 56.100 0.101 0.000 1.163 150 R CB 0.666 31.022 30.300 0.093 0.000 1.100 150 R HN 0.302 nan 8.270 nan 0.000 0.547 151 S N -0.314 115.444 115.700 0.098 0.000 2.686 151 S HA 0.505 4.975 4.470 -0.000 0.000 0.270 151 S C -0.241 174.423 174.600 0.106 0.000 1.194 151 S CA -0.554 57.709 58.200 0.104 0.000 0.990 151 S CB 1.340 64.607 63.200 0.112 0.000 1.029 151 S HN 0.750 nan 8.310 nan 0.000 0.560 152 A N 0.553 123.448 122.820 0.125 0.000 2.290 152 A HA 0.567 4.887 4.320 -0.000 0.000 0.310 152 A C 0.746 178.452 177.584 0.204 0.000 1.202 152 A CA -0.570 51.537 52.037 0.118 0.000 0.837 152 A CB -0.064 18.963 19.000 0.044 0.000 1.139 152 A HN 0.821 nan 8.150 nan 0.000 0.509 153 L N 2.325 123.630 121.223 0.137 0.000 2.131 153 L HA 0.026 4.366 4.340 -0.000 0.000 0.206 153 L C 0.126 177.109 176.870 0.189 0.000 1.087 153 L CA 0.761 55.679 54.840 0.129 0.000 0.767 153 L CB -0.246 41.852 42.059 0.066 0.000 0.917 153 L HN 0.473 nan 8.230 nan 0.000 0.441 154 V N 0.669 120.649 119.914 0.110 0.000 2.581 154 V HA 0.212 4.332 4.120 -0.000 0.000 0.303 154 V C -0.013 175.985 176.094 -0.161 0.000 1.041 154 V CA -1.038 61.246 62.300 -0.027 0.000 0.907 154 V CB 2.294 34.033 31.823 -0.141 0.000 0.994 154 V HN -0.034 nan 8.190 nan 0.000 0.442 155 L N 4.945 125.926 121.223 -0.402 0.000 2.601 155 L HA 0.119 4.459 4.340 -0.000 0.000 0.277 155 L C 0.182 176.781 176.870 -0.452 0.000 1.219 155 L CA 1.015 55.305 54.840 -0.916 0.000 0.915 155 L CB 0.068 41.564 42.059 -0.938 0.000 1.160 155 L HN 0.647 nan 8.230 nan 0.000 0.494 156 Q N 4.575 124.100 119.800 -0.458 0.000 2.248 156 Q HA 0.471 4.811 4.340 -0.000 0.000 0.263 156 Q C -1.169 174.683 176.000 -0.246 0.000 1.007 156 Q CA -0.343 55.294 55.803 -0.277 0.000 0.877 156 Q CB 2.146 30.737 28.738 -0.245 0.000 1.315 156 Q HN 0.680 nan 8.270 nan 0.000 0.454 157 Y N -0.686 119.455 120.300 -0.264 0.000 2.588 157 Y HA 0.823 5.373 4.550 -0.000 0.000 0.343 157 Y C -1.895 173.905 175.900 -0.168 0.000 1.065 157 Y CA -1.442 56.485 58.100 -0.288 0.000 1.038 157 Y CB 1.337 39.574 38.460 -0.372 0.000 1.297 157 Y HN 0.482 nan 8.280 nan 0.000 0.467 158 L N 2.199 123.426 121.223 0.006 0.000 2.545 158 L HA 0.572 4.912 4.340 -0.000 0.000 0.258 158 L C -1.495 175.324 176.870 -0.084 0.000 0.942 158 L CA -0.749 54.044 54.840 -0.079 0.000 0.855 158 L CB 2.447 44.475 42.059 -0.051 0.000 1.374 158 L HN 0.927 nan 8.230 nan 0.000 0.411 159 R N 3.096 123.508 120.500 -0.146 0.000 2.254 159 R HA 0.779 5.119 4.340 -0.000 0.000 0.318 159 R C -1.315 174.970 176.300 -0.025 0.000 1.031 159 R CA -0.485 55.467 56.100 -0.246 0.000 0.905 159 R CB 1.122 31.212 30.300 -0.350 0.000 1.050 159 R HN 0.601 nan 8.270 nan 0.000 0.456 160 V N 3.020 122.881 119.914 -0.088 0.000 2.487 160 V HA 0.622 4.742 4.120 -0.000 0.000 0.298 160 V C -2.456 173.520 176.094 -0.198 0.000 1.028 160 V CA -2.464 59.721 62.300 -0.192 0.000 0.860 160 V CB 1.524 33.295 31.823 -0.088 0.000 0.991 160 V HN 0.749 nan 8.190 nan 0.000 0.427 161 P HA 0.251 nan 4.420 nan 0.000 0.275 161 P C -0.468 176.707 177.300 -0.208 0.000 1.227 161 P CA -0.353 62.603 63.100 -0.240 0.000 0.781 161 P CB 1.878 33.395 31.700 -0.306 0.000 0.906 162 L N 4.303 125.453 121.223 -0.121 0.000 2.426 162 L HA 0.132 4.472 4.340 -0.000 0.000 0.271 162 L C -0.381 176.393 176.870 -0.161 0.000 1.169 162 L CA 0.041 54.810 54.840 -0.119 0.000 0.836 162 L CB 0.540 42.519 42.059 -0.132 0.000 1.112 162 L HN 0.119 nan 8.230 nan 0.000 0.465 163 V N 4.046 123.847 119.914 -0.189 0.000 2.532 163 V HA 0.215 4.335 4.120 -0.000 0.000 0.295 163 V C -0.220 175.786 176.094 -0.147 0.000 1.041 163 V CA -0.890 61.250 62.300 -0.267 0.000 0.926 163 V CB 1.517 32.965 31.823 -0.625 0.000 0.992 163 V HN 0.881 nan 8.190 nan 0.000 0.457 164 D N 3.132 123.478 120.400 -0.091 0.000 2.648 164 D HA -0.105 4.535 4.640 -0.000 0.000 0.229 164 D C 1.370 177.648 176.300 -0.037 0.000 1.119 164 D CA 0.561 54.535 54.000 -0.043 0.000 0.850 164 D CB 0.582 41.376 40.800 -0.010 0.000 1.169 164 D HN 0.577 nan 8.370 nan 0.000 0.489 165 R N 3.333 123.821 120.500 -0.020 0.000 2.091 165 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 165 R C 1.788 178.093 176.300 0.009 0.000 1.136 165 R CA 1.621 57.721 56.100 -0.000 0.000 0.959 165 R CB -0.330 29.971 30.300 0.001 0.000 0.856 165 R HN 0.564 nan 8.270 nan 0.000 0.437 166 A N 0.102 122.926 122.820 0.006 0.000 1.898 166 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 166 A C 2.177 179.778 177.584 0.029 0.000 1.181 166 A CA 1.938 53.983 52.037 0.014 0.000 0.620 166 A CB -0.842 18.163 19.000 0.008 0.000 0.819 166 A HN 0.484 nan 8.150 nan 0.000 0.442 167 T N -0.831 113.742 114.554 0.032 0.000 2.708 167 T HA -0.222 4.128 4.350 -0.000 0.000 0.266 167 T C 1.990 176.760 174.700 0.117 0.000 1.037 167 T CA 1.423 63.569 62.100 0.076 0.000 1.146 167 T CB -1.011 67.904 68.868 0.079 0.000 0.865 167 T HN 0.631 nan 8.240 nan 0.000 0.435 168 c N 1.423 120.053 118.600 0.051 0.000 2.393 168 c HA -0.100 4.470 4.570 -0.000 0.000 0.276 168 c C 2.490 176.638 174.090 0.096 0.000 1.215 168 c CA 0.740 57.113 56.329 0.073 0.000 1.743 168 c CB -1.479 41.039 42.510 0.013 0.000 2.044 168 c HN 0.426 nan 8.230 nan 0.000 0.464 169 L N 0.511 121.772 121.223 0.063 0.000 2.362 169 L HA 0.041 4.381 4.340 -0.000 0.000 0.219 169 L C 2.648 179.548 176.870 0.049 0.000 1.134 169 L CA 1.553 56.424 54.840 0.053 0.000 0.807 169 L CB -0.926 41.151 42.059 0.031 0.000 0.927 169 L HN 0.388 nan 8.230 nan 0.000 0.447 170 R N -1.197 119.338 120.500 0.058 0.000 2.290 170 R HA 0.022 4.362 4.340 -0.000 0.000 0.197 170 R C 2.189 178.513 176.300 0.041 0.000 0.913 170 R CA 0.719 56.844 56.100 0.043 0.000 1.040 170 R CB 0.242 30.567 30.300 0.042 0.000 0.992 170 R HN 0.449 nan 8.270 nan 0.000 0.500 171 S N -1.341 114.404 115.700 0.073 0.000 2.461 171 S HA 0.052 4.522 4.470 -0.000 0.000 0.228 171 S C 0.656 175.232 174.600 -0.041 0.000 1.005 171 S CA 0.274 58.494 58.200 0.034 0.000 0.942 171 S CB 0.370 63.637 63.200 0.112 0.000 0.776 171 S HN 0.021 nan 8.310 nan 0.000 0.514 172 T N 1.058 115.598 114.554 -0.023 0.000 2.916 172 T HA 0.469 4.819 4.350 -0.000 0.000 0.292 172 T C -0.054 174.597 174.700 -0.081 0.000 1.064 172 T CA -0.882 61.162 62.100 -0.092 0.000 1.011 172 T CB 2.072 70.932 68.868 -0.014 0.000 1.152 172 T HN 0.040 nan 8.240 nan 0.000 0.510 173 K N -0.013 120.261 120.400 -0.211 0.000 2.372 173 K HA 0.262 4.582 4.320 -0.000 0.000 0.200 173 K C -0.516 176.146 176.600 0.104 0.000 1.022 173 K CA 0.042 56.273 56.287 -0.093 0.000 1.125 173 K CB 0.203 32.619 32.500 -0.140 0.000 0.855 173 K HN 0.279 nan 8.250 nan 0.000 0.524 174 F N 1.167 121.178 119.950 0.101 0.000 2.403 174 F HA 0.222 4.749 4.527 0.000 0.000 0.326 174 F C 0.961 176.818 175.800 0.094 0.000 1.081 174 F CA -1.506 56.563 58.000 0.115 0.000 1.041 174 F CB 0.908 40.036 39.000 0.214 0.000 1.234 174 F HN -0.283 nan 8.300 nan 0.000 0.503 175 T N 3.930 118.620 114.554 0.227 0.000 2.737 175 T HA 0.394 4.744 4.350 -0.000 0.000 0.296 175 T C 0.321 175.012 174.700 -0.014 0.000 0.922 175 T CA -0.119 61.966 62.100 -0.025 0.000 1.079 175 T CB -0.215 68.482 68.868 -0.285 0.000 0.892 175 T HN 0.236 nan 8.240 nan 0.000 0.514 176 I N 4.430 124.997 120.570 -0.005 0.000 2.291 176 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 176 I C -0.254 175.843 176.117 -0.032 0.000 1.050 176 I CA -0.742 60.626 61.300 0.112 0.000 1.245 176 I CB 0.270 38.346 38.000 0.126 0.000 1.405 176 I HN 0.584 nan 8.210 nan 0.000 0.478 177 Y N 4.770 125.155 120.300 0.142 0.000 2.298 177 Y HA 0.122 4.672 4.550 0.000 0.000 0.329 177 Y C 1.642 177.588 175.900 0.077 0.000 1.293 177 Y CA -0.414 57.739 58.100 0.088 0.000 1.388 177 Y CB 0.401 38.896 38.460 0.058 0.000 1.309 177 Y HN 0.460 nan 8.280 nan 0.000 0.544 178 N N 0.895 119.719 118.700 0.206 0.000 2.609 178 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 178 N C 0.174 175.753 175.510 0.115 0.000 1.157 178 N CA 0.649 53.775 53.050 0.126 0.000 0.918 178 N CB -0.353 38.182 38.487 0.080 0.000 0.978 178 N HN 0.715 nan 8.380 nan 0.000 0.448 179 N N 0.030 118.811 118.700 0.135 0.000 2.422 179 N HA 0.078 4.818 4.740 -0.000 0.000 0.181 179 N C 0.575 176.200 175.510 0.192 0.000 1.080 179 N CA 0.224 53.334 53.050 0.100 0.000 0.893 179 N CB 0.259 38.722 38.487 -0.040 0.000 0.973 179 N HN 0.304 nan 8.380 nan 0.000 0.456 180 M N -0.494 119.232 119.600 0.209 0.000 2.761 180 M HA 0.602 5.082 4.480 -0.000 0.000 0.305 180 M C -1.412 175.022 176.300 0.222 0.000 1.235 180 M CA -1.081 54.328 55.300 0.182 0.000 0.850 180 M CB 1.848 34.567 32.600 0.199 0.000 1.744 180 M HN -0.154 nan 8.290 nan 0.000 0.480 181 F N -1.276 118.714 119.950 0.067 0.000 2.662 181 F HA 0.811 5.338 4.527 -0.000 0.000 0.312 181 F C -1.860 173.954 175.800 0.022 0.000 1.113 181 F CA -1.257 56.755 58.000 0.020 0.000 0.951 181 F CB 0.850 39.839 39.000 -0.019 0.000 1.344 181 F HN 0.728 nan 8.300 nan 0.000 0.462 182 c N 2.100 120.858 118.600 0.262 0.000 2.366 182 c HA 0.960 5.530 4.570 -0.000 0.000 0.345 182 c C 0.003 174.214 174.090 0.202 0.000 1.209 182 c CA 0.004 56.397 56.329 0.107 0.000 2.050 182 c CB 0.503 42.956 42.510 -0.094 0.000 2.359 182 c HN 1.085 nan 8.230 nan 0.000 0.527 183 A N 2.306 125.225 122.820 0.165 0.000 2.485 183 A HA 0.726 5.046 4.320 -0.000 0.000 0.285 183 A C -1.061 176.564 177.584 0.069 0.000 1.045 183 A CA -0.370 51.717 52.037 0.083 0.000 0.792 183 A CB 0.294 19.369 19.000 0.125 0.000 1.307 183 A HN 0.606 nan 8.150 nan 0.000 0.406 184 F N 1.634 121.626 119.950 0.071 0.000 2.377 184 F HA 0.425 4.952 4.527 0.000 0.000 0.328 184 F C 1.706 177.544 175.800 0.063 0.000 1.094 184 F CA -0.333 57.649 58.000 -0.029 0.000 1.093 184 F CB 0.834 39.829 39.000 -0.009 0.000 1.214 184 F HN 0.673 nan 8.300 nan 0.000 0.518 185 H N 0.836 120.140 119.070 0.390 0.000 2.395 185 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 185 H C 1.481 176.896 175.328 0.145 0.000 1.070 185 H CA 1.589 57.800 56.048 0.272 0.000 1.356 185 H CB -0.075 29.811 29.762 0.207 0.000 1.401 185 H HN 0.635 nan 8.280 nan 0.000 0.524 186 E N 0.581 120.944 120.200 0.271 0.000 2.072 186 E HA 0.087 4.437 4.350 -0.000 0.000 0.191 186 E C 0.899 177.542 176.600 0.072 0.000 0.985 186 E CA 0.820 57.302 56.400 0.137 0.000 0.801 186 E CB 0.032 29.787 29.700 0.091 0.000 0.750 186 E HN 0.517 nan 8.360 nan 0.000 0.452 187 G N 0.807 109.663 108.800 0.093 0.000 3.421 187 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 187 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 187 G C -1.100 173.784 174.900 -0.027 0.000 1.056 187 G CA -0.528 44.592 45.100 0.034 0.000 0.891 187 G HN 0.226 nan 8.290 nan 0.000 0.514 188 R N 0.620 121.053 120.500 -0.112 0.000 1.639 188 R HA -0.036 4.304 4.340 -0.000 0.000 0.381 188 R C -0.345 176.033 176.300 0.131 0.000 1.282 188 R CA 1.592 57.640 56.100 -0.085 0.000 1.204 188 R CB -0.322 29.777 30.300 -0.335 0.000 3.444 188 R HN 1.054 nan 8.270 nan 0.000 0.482 189 D N -0.000 120.448 120.400 0.080 0.000 2.713 189 D HA 0.372 5.012 4.640 -0.000 0.000 0.306 189 D C -0.935 175.409 176.300 0.073 0.000 1.299 189 D CA 0.124 54.194 54.000 0.118 0.000 0.823 189 D CB 1.376 42.219 40.800 0.073 0.000 1.353 189 D HN 0.320 nan 8.370 nan 0.000 0.447 190 S N -0.544 115.210 115.700 0.090 0.000 2.672 190 S HA 0.769 5.239 4.470 -0.000 0.000 0.276 190 S C -0.062 174.558 174.600 0.033 0.000 1.207 190 S CA -0.509 57.733 58.200 0.069 0.000 1.002 190 S CB 1.413 64.683 63.200 0.118 0.000 0.998 190 S HN 0.667 nan 8.310 nan 0.000 0.542 191 c N 0.772 119.397 118.600 0.041 0.000 3.311 191 c HA 0.550 5.119 4.570 -0.000 0.000 0.366 191 c C -1.152 172.988 174.090 0.083 0.000 1.694 191 c CA -0.676 55.690 56.329 0.062 0.000 1.244 191 c CB 1.316 43.870 42.510 0.073 0.000 2.038 191 c HN 1.041 nan 8.230 nan 0.000 0.436 192 Q N 1.213 121.079 119.800 0.109 0.000 2.330 192 Q HA 0.410 4.750 4.340 -0.000 0.000 0.279 192 Q C 0.701 176.779 176.000 0.130 0.000 1.024 192 Q CA 0.838 56.723 55.803 0.136 0.000 0.900 192 Q CB 0.157 28.984 28.738 0.149 0.000 1.221 192 Q HN 1.776 nan 8.270 nan 0.000 0.396 193 G N 2.719 111.604 108.800 0.143 0.000 2.218 193 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 193 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 193 G C 0.277 175.235 174.900 0.097 0.000 0.994 193 G CA 0.193 45.366 45.100 0.122 0.000 0.637 193 G HN 0.620 nan 8.290 nan 0.000 0.505 194 D N 0.912 121.371 120.400 0.099 0.000 2.324 194 D HA 0.137 4.777 4.640 -0.000 0.000 0.212 194 D C 1.782 178.138 176.300 0.094 0.000 0.984 194 D CA 0.991 55.044 54.000 0.088 0.000 0.885 194 D CB -0.004 40.840 40.800 0.074 0.000 0.996 194 D HN 0.614 nan 8.370 nan 0.000 0.505 195 S N -0.311 115.459 115.700 0.116 0.000 2.558 195 S HA 0.307 4.777 4.470 -0.000 0.000 0.291 195 S C 1.440 176.086 174.600 0.076 0.000 1.306 195 S CA 0.335 58.623 58.200 0.147 0.000 1.056 195 S CB 1.264 64.651 63.200 0.312 0.000 0.836 195 S HN 0.426 nan 8.310 nan 0.000 0.504 196 G N 1.744 110.601 108.800 0.094 0.000 2.232 196 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.226 196 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.226 196 G C 0.438 175.399 174.900 0.100 0.000 0.996 196 G CA -0.100 45.032 45.100 0.054 0.000 0.626 196 G HN 1.370 nan 8.290 nan 0.000 0.509 197 G N 1.089 109.963 108.800 0.123 0.000 2.572 197 G HA2 0.628 4.588 3.960 -0.000 0.000 0.261 197 G HA3 0.628 4.588 3.960 -0.000 0.000 0.261 197 G C -1.862 173.159 174.900 0.201 0.000 1.197 197 G CA -0.358 44.834 45.100 0.154 0.000 0.870 197 G HN 0.331 nan 8.290 nan 0.000 0.548 198 P HA 0.101 nan 4.420 nan 0.000 0.277 198 P C -0.999 176.452 177.300 0.251 0.000 1.240 198 P CA -0.075 63.172 63.100 0.246 0.000 0.798 198 P CB 1.224 33.097 31.700 0.288 0.000 0.979 199 H N 2.802 121.968 119.070 0.160 0.000 2.866 199 H HA 0.366 4.922 4.556 -0.000 0.000 0.287 199 H C -1.071 174.327 175.328 0.117 0.000 1.106 199 H CA -0.636 55.479 56.048 0.113 0.000 1.396 199 H CB 0.791 30.583 29.762 0.050 0.000 1.469 199 H HN 0.200 nan 8.280 nan 0.000 0.500 200 V N 2.808 122.702 119.914 -0.035 0.000 2.850 200 V HA 0.708 4.828 4.120 -0.000 0.000 0.315 200 V C -0.150 175.916 176.094 -0.045 0.000 1.064 200 V CA -0.566 61.725 62.300 -0.015 0.000 0.979 200 V CB 1.816 33.579 31.823 -0.099 0.000 1.039 200 V HN 0.641 nan 8.190 nan 0.000 0.452 201 T N 2.682 117.228 114.554 -0.014 0.000 2.824 201 T HA 0.433 4.783 4.350 -0.000 0.000 0.282 201 T C -0.646 174.001 174.700 -0.088 0.000 0.993 201 T CA -0.229 61.863 62.100 -0.013 0.000 0.967 201 T CB 1.396 70.272 68.868 0.013 0.000 0.960 201 T HN 0.988 nan 8.240 nan 0.000 0.441 202 E N 2.305 122.432 120.200 -0.122 0.000 2.200 202 E HA 0.464 4.814 4.350 -0.000 0.000 0.283 202 E C -1.143 175.406 176.600 -0.084 0.000 1.015 202 E CA -0.584 55.725 56.400 -0.152 0.000 0.819 202 E CB 0.699 30.252 29.700 -0.245 0.000 1.081 202 E HN 0.305 nan 8.360 nan 0.000 0.397 203 V N 5.731 125.582 119.914 -0.105 0.000 2.289 203 V HA 0.141 4.261 4.120 -0.000 0.000 0.272 203 V C -0.484 175.576 176.094 -0.057 0.000 1.026 203 V CA -0.476 61.749 62.300 -0.125 0.000 0.807 203 V CB 0.510 32.055 31.823 -0.463 0.000 1.044 203 V HN 0.971 nan 8.190 nan 0.000 0.443 204 E N 3.191 123.364 120.200 -0.046 0.000 2.246 204 E HA -0.244 4.106 4.350 -0.000 0.000 0.211 204 E C 1.262 177.837 176.600 -0.041 0.000 1.278 204 E CA 0.524 56.901 56.400 -0.037 0.000 0.694 204 E CB -1.119 28.570 29.700 -0.019 0.000 1.166 204 E HN 1.387 nan 8.360 nan 0.000 0.370 205 G N -0.016 108.747 108.800 -0.061 0.000 2.189 205 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.267 205 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.267 205 G C 0.260 175.111 174.900 -0.082 0.000 0.975 205 G CA 0.802 45.859 45.100 -0.071 0.000 0.644 205 G HN 0.380 nan 8.290 nan 0.000 0.537 206 T N 1.176 115.679 114.554 -0.084 0.000 2.847 206 T HA 0.591 4.941 4.350 -0.000 0.000 0.291 206 T C 0.022 174.602 174.700 -0.199 0.000 0.998 206 T CA 0.031 62.046 62.100 -0.142 0.000 0.967 206 T CB 1.653 70.463 68.868 -0.097 0.000 0.954 206 T HN 0.242 nan 8.240 nan 0.000 0.441 207 S N 2.874 118.359 115.700 -0.358 0.000 2.537 207 S HA 0.663 5.133 4.470 -0.000 0.000 0.275 207 S C -0.721 173.511 174.600 -0.614 0.000 1.272 207 S CA -0.526 57.416 58.200 -0.431 0.000 1.050 207 S CB 0.269 63.105 63.200 -0.606 0.000 0.961 207 S HN 0.492 nan 8.310 nan 0.000 0.496 208 F N 1.354 121.117 119.950 -0.311 0.000 2.532 208 F HA 0.456 4.983 4.527 -0.000 0.000 0.321 208 F C -0.166 175.548 175.800 -0.142 0.000 1.089 208 F CA -1.070 56.822 58.000 -0.181 0.000 0.926 208 F CB 1.202 40.199 39.000 -0.006 0.000 1.168 208 F HN 0.333 nan 8.300 nan 0.000 0.459 209 L N 2.541 123.802 121.223 0.062 0.000 2.418 209 L HA 0.278 4.618 4.340 -0.000 0.000 0.274 209 L C 0.901 177.885 176.870 0.190 0.000 1.135 209 L CA 0.642 55.530 54.840 0.080 0.000 0.870 209 L CB 0.447 42.546 42.059 0.067 0.000 1.154 209 L HN 0.831 nan 8.230 nan 0.000 0.462 210 T N 0.634 115.331 114.554 0.238 0.000 3.040 210 T HA 0.618 4.967 4.350 -0.000 0.000 0.266 210 T C 0.488 175.358 174.700 0.283 0.000 1.005 210 T CA 0.134 62.374 62.100 0.234 0.000 0.906 210 T CB 0.204 69.193 68.868 0.201 0.000 1.082 210 T HN 0.796 nan 8.240 nan 0.000 0.531 211 G N 0.502 109.514 108.800 0.354 0.000 2.523 211 G HA2 0.597 4.557 3.960 -0.000 0.000 0.291 211 G HA3 0.597 4.557 3.960 -0.000 0.000 0.291 211 G C -2.188 172.904 174.900 0.319 0.000 1.450 211 G CA -0.960 44.355 45.100 0.359 0.000 0.790 211 G HN 0.304 nan 8.290 nan 0.000 0.496 212 I N 0.974 121.706 120.570 0.270 0.000 2.447 212 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 212 I C 0.007 176.282 176.117 0.264 0.000 1.023 212 I CA -0.749 60.699 61.300 0.246 0.000 1.083 212 I CB 2.067 40.166 38.000 0.165 0.000 1.245 212 I HN 0.321 nan 8.210 nan 0.000 0.434 213 I N 5.057 125.817 120.570 0.315 0.000 2.752 213 I HA -0.092 4.078 4.170 -0.000 0.000 0.286 213 I C 1.122 177.281 176.117 0.070 0.000 1.180 213 I CA 0.798 62.212 61.300 0.189 0.000 1.404 213 I CB 0.511 38.636 38.000 0.209 0.000 1.389 213 I HN 0.690 nan 8.210 nan 0.000 0.549 214 S N 7.762 123.403 115.700 -0.097 0.000 2.860 214 S HA 0.307 4.777 4.470 -0.000 0.000 0.181 214 S C -0.005 174.640 174.600 0.075 0.000 0.763 214 S CA -0.279 57.993 58.200 0.119 0.000 0.829 214 S CB 0.426 63.741 63.200 0.191 0.000 0.793 214 S HN 0.752 nan 8.310 nan 0.000 0.614 215 W N 0.195 121.229 121.300 -0.444 0.000 3.429 215 W HA 0.726 5.386 4.660 0.000 0.000 0.355 215 W C -0.092 176.181 176.519 -0.410 0.000 1.131 215 W CA -0.289 56.707 57.345 -0.582 0.000 1.031 215 W CB 0.168 28.820 29.460 -1.348 0.000 1.534 215 W HN 0.678 nan 8.180 nan 0.000 0.605 216 G N -0.184 108.488 108.800 -0.214 0.000 2.321 216 G HA2 0.408 4.368 3.960 -0.000 0.000 0.296 216 G HA3 0.408 4.368 3.960 -0.000 0.000 0.296 216 G C -2.032 172.898 174.900 0.050 0.000 1.287 216 G CA -0.828 44.077 45.100 -0.325 0.000 0.846 216 G HN 0.521 nan 8.290 nan 0.000 0.508 220 c N 1.586 120.085 118.600 -0.168 0.000 3.206 220 c HA 0.725 5.295 4.570 -0.000 0.000 0.206 220 c C -0.777 173.279 174.090 -0.056 0.000 1.836 220 c CA -0.308 56.011 56.329 -0.017 0.000 1.382 220 c CB -0.970 41.626 42.510 0.143 0.000 2.405 220 c HN 0.554 nan 8.230 nan 0.000 0.516 221 M N 1.385 120.913 119.600 -0.119 0.000 2.412 221 M HA 0.107 4.587 4.480 -0.000 0.000 0.246 221 M C -1.377 174.845 176.300 -0.129 0.000 0.900 221 M CA -0.221 54.999 55.300 -0.134 0.000 0.825 221 M CB 0.557 33.041 32.600 -0.192 0.000 2.004 221 M HN 0.343 nan 8.290 nan 0.000 0.557 222 K N 2.546 122.892 120.400 -0.089 0.000 2.491 222 K HA 0.343 4.663 4.320 -0.000 0.000 0.279 222 K C 0.904 177.425 176.600 -0.133 0.000 1.026 222 K CA 2.256 58.496 56.287 -0.078 0.000 1.070 222 K CB 0.204 32.685 32.500 -0.031 0.000 0.887 222 K HN 0.945 nan 8.250 nan 0.000 0.481 223 G N 3.422 112.106 108.800 -0.194 0.000 2.279 223 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.223 223 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.223 223 G C -0.293 174.294 174.900 -0.523 0.000 1.015 223 G CA -0.024 44.926 45.100 -0.250 0.000 0.621 223 G HN 0.577 nan 8.290 nan 0.000 0.506 224 K N -0.066 120.001 120.400 -0.555 0.000 2.203 224 K HA 0.708 5.028 4.320 -0.000 0.000 0.251 224 K C -0.779 175.386 176.600 -0.726 0.000 0.944 224 K CA -0.742 55.188 56.287 -0.595 0.000 0.829 224 K CB 1.552 33.868 32.500 -0.307 0.000 1.125 224 K HN 0.197 nan 8.250 nan 0.000 0.430 225 Y N -0.980 119.251 120.300 -0.116 0.000 2.805 225 Y HA 0.534 5.084 4.550 -0.000 0.000 0.321 225 Y C 0.738 176.493 175.900 -0.242 0.000 1.203 225 Y CA -1.170 56.854 58.100 -0.127 0.000 1.165 225 Y CB 0.964 39.365 38.460 -0.098 0.000 1.371 225 Y HN 0.623 nan 8.280 nan 0.000 0.564 226 G N 0.519 109.298 108.800 -0.035 0.000 2.372 226 G HA2 0.562 4.522 3.960 -0.000 0.000 0.323 226 G HA3 0.562 4.522 3.960 -0.000 0.000 0.323 226 G C -1.411 173.095 174.900 -0.657 0.000 1.152 226 G CA -0.411 44.453 45.100 -0.393 0.000 0.906 226 G HN 0.292 nan 8.290 nan 0.000 0.460 227 I N 1.835 121.798 120.570 -1.011 0.000 2.371 227 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 227 I C -0.569 174.926 176.117 -1.037 0.000 1.028 227 I CA -0.601 60.115 61.300 -0.973 0.000 1.345 227 I CB 0.628 37.811 38.000 -1.362 0.000 1.407 227 I HN 0.357 nan 8.210 nan 0.000 0.501 228 Y N 2.937 122.786 120.300 -0.751 0.000 2.485 228 Y HA 0.482 5.032 4.550 -0.000 0.000 0.345 228 Y C 0.525 176.063 175.900 -0.604 0.000 0.998 228 Y CA -1.027 56.608 58.100 -0.776 0.000 1.059 228 Y CB 1.573 39.221 38.460 -1.353 0.000 1.234 228 Y HN 0.387 nan 8.280 nan 0.000 0.461 229 T N 2.571 117.085 114.554 -0.068 0.000 2.814 229 T HA 0.088 4.438 4.350 -0.000 0.000 0.297 229 T C 0.039 174.887 174.700 0.246 0.000 0.956 229 T CA -0.689 61.465 62.100 0.089 0.000 1.123 229 T CB 0.199 69.113 68.868 0.077 0.000 0.902 229 T HN 0.390 nan 8.240 nan 0.000 0.528 230 K N 3.994 124.608 120.400 0.356 0.000 2.095 230 K HA 0.129 4.449 4.320 -0.000 0.000 0.258 230 K C 1.053 177.865 176.600 0.353 0.000 1.120 230 K CA -0.278 56.257 56.287 0.413 0.000 1.026 230 K CB -0.264 32.418 32.500 0.304 0.000 1.256 230 K HN 0.402 nan 8.250 nan 0.000 0.360 231 V N 2.457 122.572 119.914 0.335 0.000 2.660 231 V HA -0.305 3.814 4.120 -0.000 0.000 0.257 231 V C 2.153 178.391 176.094 0.241 0.000 1.088 231 V CA 2.156 64.654 62.300 0.330 0.000 1.106 231 V CB -0.647 31.328 31.823 0.253 0.000 0.686 231 V HN 0.868 nan 8.190 nan 0.000 0.481 232 S N 0.628 116.401 115.700 0.120 0.000 2.419 232 S HA -0.203 4.267 4.470 -0.000 0.000 0.233 232 S C 1.863 176.435 174.600 -0.046 0.000 1.016 232 S CA 1.065 59.278 58.200 0.022 0.000 0.974 232 S CB -0.475 62.700 63.200 -0.042 0.000 0.786 232 S HN 0.643 nan 8.310 nan 0.000 0.492 233 R N -0.369 120.039 120.500 -0.153 0.000 2.313 233 R HA 0.158 4.498 4.340 -0.000 0.000 0.199 233 R C 0.264 176.128 176.300 -0.727 0.000 0.958 233 R CA 0.535 56.363 56.100 -0.455 0.000 1.047 233 R CB -0.099 29.819 30.300 -0.638 0.000 0.955 233 R HN 0.602 nan 8.270 nan 0.000 0.481 234 Y N -2.632 117.686 120.300 0.030 0.000 2.610 234 Y HA 0.088 4.638 4.550 -0.000 0.000 0.254 234 Y C 1.807 177.832 175.900 0.207 0.000 1.110 234 Y CA -0.438 57.717 58.100 0.091 0.000 1.238 234 Y CB 0.270 38.756 38.460 0.043 0.000 1.322 234 Y HN -0.266 nan 8.280 nan 0.000 0.547 235 V N 0.949 121.006 119.914 0.238 0.000 2.277 235 V HA -0.408 3.712 4.120 -0.000 0.000 0.253 235 V C 1.747 177.943 176.094 0.170 0.000 1.067 235 V CA 2.643 65.052 62.300 0.182 0.000 1.047 235 V CB -0.510 31.377 31.823 0.107 0.000 0.649 235 V HN 0.449 nan 8.190 nan 0.000 0.447 236 N N -1.248 117.553 118.700 0.169 0.000 2.084 236 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 236 N C 1.337 176.972 175.510 0.208 0.000 1.030 236 N CA 1.662 54.804 53.050 0.154 0.000 0.849 236 N CB -0.459 38.111 38.487 0.139 0.000 1.012 236 N HN 0.731 nan 8.380 nan 0.000 0.423 237 W N 1.621 122.991 121.300 0.117 0.000 2.358 237 W HA -0.017 4.643 4.660 -0.001 0.000 0.303 237 W C 1.608 178.166 176.519 0.065 0.000 1.208 237 W CA 1.147 58.581 57.345 0.148 0.000 1.274 237 W CB -0.354 29.277 29.460 0.284 0.000 1.138 237 W HN -0.016 nan 8.180 nan 0.000 0.515 238 I N 0.692 121.297 120.570 0.059 0.000 2.090 238 I HA -0.316 3.854 4.170 -0.000 0.000 0.236 238 I C 2.413 178.369 176.117 -0.268 0.000 1.064 238 I CA 1.665 62.828 61.300 -0.228 0.000 1.324 238 I CB -0.940 37.074 38.000 0.023 0.000 1.044 238 I HN -0.196 nan 8.210 nan 0.000 0.399 239 K N 0.895 121.232 120.400 -0.105 0.000 2.173 239 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 239 K C 1.915 178.419 176.600 -0.160 0.000 1.046 239 K CA 1.596 57.821 56.287 -0.103 0.000 0.929 239 K CB -0.269 32.217 32.500 -0.022 0.000 0.720 239 K HN 0.397 nan 8.250 nan 0.000 0.453 240 E N 0.192 120.293 120.200 -0.166 0.000 2.016 240 E HA -0.140 4.209 4.350 -0.000 0.000 0.190 240 E C 1.188 177.612 176.600 -0.293 0.000 0.985 240 E CA 1.129 57.427 56.400 -0.169 0.000 0.802 240 E CB 0.071 29.720 29.700 -0.086 0.000 0.762 240 E HN 0.172 nan 8.360 nan 0.000 0.448 241 K N -0.206 119.908 120.400 -0.478 0.000 2.459 241 K HA -0.009 4.311 4.320 -0.000 0.000 0.193 241 K C 1.779 177.732 176.600 -1.078 0.000 1.030 241 K CA 1.220 57.122 56.287 -0.641 0.000 1.026 241 K CB 0.307 32.382 32.500 -0.708 0.000 0.809 241 K HN 0.270 nan 8.250 nan 0.000 0.504 242 T N -2.269 111.682 114.554 -1.006 0.000 3.014 242 T HA 0.108 4.458 4.350 -0.000 0.000 0.250 242 T C 0.806 175.135 174.700 -0.619 0.000 1.060 242 T CA -0.384 60.906 62.100 -1.350 0.000 1.040 242 T CB 0.229 68.590 68.868 -0.845 0.000 0.971 242 T HN -0.218 nan 8.240 nan 0.000 0.497 243 K N 2.071 122.256 120.400 -0.357 0.000 2.511 243 K HA 0.141 4.461 4.320 -0.000 0.000 0.280 243 K C -0.075 176.492 176.600 -0.056 0.000 1.008 243 K CA 0.053 56.250 56.287 -0.150 0.000 1.050 243 K CB 0.071 32.502 32.500 -0.116 0.000 0.889 243 K HN 0.466 nan 8.250 nan 0.000 0.484 244 L N 2.942 124.175 121.223 0.018 0.000 2.375 244 L HA 0.293 4.633 4.340 -0.000 0.000 0.271 244 L C 0.786 177.689 176.870 0.054 0.000 1.107 244 L CA -0.182 54.705 54.840 0.079 0.000 0.806 244 L CB 1.434 43.551 42.059 0.098 0.000 1.146 244 L HN 0.633 nan 8.230 nan 0.000 0.447 245 T N 0.000 114.595 114.554 0.069 0.000 3.816 245 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 245 T CA 0.000 62.129 62.100 0.048 0.000 1.349 245 T CB 0.000 68.894 68.868 0.043 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658