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 3lzh_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTYTFDQVEE AIEQLYPDFT INTIEISGEG NDCIAYEING NFIFKFPKHS DATA SEQUENCE RASINLLNEV TVLKTIHNEL SLPIPEVVFT GXPSEXCQXS FAGFTKIKGV DATA SEQUENCE PLTPLLLKNL PKQSQDQAAK DLARFLSELH SINISGFKSN LVLDFREKIN DATA SEQUENCE EDNKKIKKLL SRELKGHQXK KVDDFYRDIL DNEIYFKYYP CLIHNDFSSD DATA SEQUENCE HILFDTEKNT ICGIIDFGDA AISDPDNDFI SLXEDDEEYG XEFVSKILNH DATA SEQUENCE YKHKDIPTVL EKYXXKEKYW SFEKIIYGKE YGYXDWYEEG LNEIR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.677 174.700 -0.038 0.000 1.109 2 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 T N 0.012 114.552 114.554 -0.023 0.000 3.067 3 T HA 0.288 4.638 4.350 0.001 0.000 0.261 3 T C -0.574 173.904 174.700 -0.370 0.000 1.110 3 T CA 0.960 62.950 62.100 -0.183 0.000 1.113 3 T CB -0.459 68.295 68.868 -0.190 0.000 0.917 3 T HN 0.459 nan 8.240 nan 0.000 0.499 4 Y N 1.150 121.415 120.300 -0.060 0.000 2.477 4 Y HA 0.430 4.981 4.550 0.001 0.000 0.347 4 Y C 0.595 176.372 175.900 -0.205 0.000 0.981 4 Y CA -1.665 56.355 58.100 -0.134 0.000 1.033 4 Y CB 1.262 39.585 38.460 -0.228 0.000 1.245 4 Y HN -0.083 nan 8.280 nan 0.000 0.455 5 T N -1.932 112.594 114.554 -0.047 0.000 2.849 5 T HA 0.224 4.575 4.350 0.001 0.000 0.284 5 T C 0.788 175.354 174.700 -0.224 0.000 1.004 5 T CA -0.357 61.661 62.100 -0.136 0.000 1.021 5 T CB 0.521 69.360 68.868 -0.049 0.000 1.013 5 T HN 0.431 nan 8.240 nan 0.000 0.527 6 F N 0.615 120.514 119.950 -0.084 0.000 2.126 6 F HA -0.052 4.476 4.527 0.001 0.000 0.299 6 F C 2.318 177.987 175.800 -0.219 0.000 1.096 6 F CA 1.438 59.330 58.000 -0.180 0.000 1.255 6 F CB -0.813 38.125 39.000 -0.103 0.000 0.997 6 F HN 0.523 nan 8.300 nan 0.000 0.479 7 D N -0.102 120.318 120.400 0.033 0.000 2.123 7 D HA -0.184 4.457 4.640 0.001 0.000 0.196 7 D C 2.222 178.474 176.300 -0.081 0.000 0.992 7 D CA 1.269 55.253 54.000 -0.026 0.000 0.833 7 D CB -0.498 40.300 40.800 -0.005 0.000 0.954 7 D HN 0.382 nan 8.370 nan 0.000 0.455 8 Q N -0.102 119.646 119.800 -0.088 0.000 2.124 8 Q HA -0.084 4.257 4.340 0.001 0.000 0.202 8 Q C 2.336 178.216 176.000 -0.199 0.000 0.977 8 Q CA 0.714 56.474 55.803 -0.071 0.000 0.850 8 Q CB 0.108 28.860 28.738 0.024 0.000 0.901 8 Q HN 0.157 nan 8.270 nan 0.000 0.429 9 V N 1.296 120.944 119.914 -0.443 0.000 2.295 9 V HA -0.263 3.857 4.120 0.001 0.000 0.246 9 V C 1.937 177.743 176.094 -0.480 0.000 1.049 9 V CA 1.988 63.813 62.300 -0.792 0.000 1.024 9 V CB -0.499 30.557 31.823 -1.277 0.000 0.648 9 V HN 0.372 nan 8.190 nan 0.000 0.447 10 E N -0.151 119.846 120.200 -0.337 0.000 2.077 10 E HA -0.283 4.068 4.350 0.001 0.000 0.193 10 E C 2.255 178.756 176.600 -0.165 0.000 0.989 10 E CA 1.447 57.694 56.400 -0.256 0.000 0.800 10 E CB -0.148 29.440 29.700 -0.188 0.000 0.746 10 E HN 0.718 nan 8.360 nan 0.000 0.452 11 E N 0.883 121.016 120.200 -0.112 0.000 2.077 11 E HA -0.191 4.160 4.350 0.001 0.000 0.193 11 E C 2.095 178.697 176.600 0.003 0.000 0.989 11 E CA 0.964 57.340 56.400 -0.039 0.000 0.800 11 E CB -0.060 29.630 29.700 -0.017 0.000 0.746 11 E HN 0.198 nan 8.360 nan 0.000 0.452 12 A N 1.034 123.859 122.820 0.009 0.000 1.902 12 A HA -0.158 4.162 4.320 0.001 0.000 0.217 12 A C 2.157 179.815 177.584 0.123 0.000 1.181 12 A CA 1.377 53.500 52.037 0.143 0.000 0.623 12 A CB -0.572 18.603 19.000 0.292 0.000 0.818 12 A HN 0.338 nan 8.150 nan 0.000 0.443 13 I N -0.919 119.571 120.570 -0.134 0.000 2.202 13 I HA -0.224 3.947 4.170 0.001 0.000 0.242 13 I C 2.528 178.734 176.117 0.148 0.000 1.091 13 I CA 1.658 62.870 61.300 -0.147 0.000 1.368 13 I CB -0.316 37.404 38.000 -0.466 0.000 1.058 13 I HN 0.490 nan 8.210 nan 0.000 0.410 14 E N 0.782 121.015 120.200 0.055 0.000 2.160 14 E HA -0.296 4.055 4.350 0.001 0.000 0.195 14 E C 2.167 178.834 176.600 0.111 0.000 0.991 14 E CA 1.325 57.779 56.400 0.089 0.000 0.810 14 E CB 0.037 29.749 29.700 0.020 0.000 0.742 14 E HN 0.512 nan 8.360 nan 0.000 0.466 15 Q N -0.386 119.480 119.800 0.109 0.000 2.170 15 Q HA -0.119 4.221 4.340 0.001 0.000 0.203 15 Q C 2.071 178.113 176.000 0.070 0.000 0.976 15 Q CA 1.092 56.948 55.803 0.089 0.000 0.858 15 Q CB 0.125 28.922 28.738 0.099 0.000 0.907 15 Q HN 0.387 nan 8.270 nan 0.000 0.433 16 L N -1.710 119.585 121.223 0.121 0.000 2.556 16 L HA 0.087 4.428 4.340 0.001 0.000 0.226 16 L C -0.066 176.567 176.870 -0.396 0.000 1.089 16 L CA 0.100 54.878 54.840 -0.103 0.000 0.864 16 L CB 0.592 42.632 42.059 -0.031 0.000 1.067 16 L HN 0.145 nan 8.230 nan 0.000 0.477 17 Y N -0.063 120.361 120.300 0.207 0.000 2.658 17 Y HA 0.272 4.823 4.550 0.001 0.000 0.362 17 Y C -1.679 174.342 175.900 0.201 0.000 1.017 17 Y CA -1.827 56.413 58.100 0.234 0.000 1.134 17 Y CB 0.347 39.027 38.460 0.367 0.000 1.144 17 Y HN -0.073 nan 8.280 nan 0.000 0.655 18 P HA -0.063 nan 4.420 nan 0.000 0.233 18 P C 0.105 177.494 177.300 0.148 0.000 1.167 18 P CA 1.213 64.394 63.100 0.136 0.000 0.770 18 P CB 0.614 32.357 31.700 0.071 0.000 0.837 19 D N -1.264 119.259 120.400 0.205 0.000 2.395 19 D HA 0.080 4.720 4.640 0.001 0.000 0.213 19 D C -0.139 176.321 176.300 0.266 0.000 1.110 19 D CA -0.290 53.820 54.000 0.183 0.000 0.835 19 D CB -0.244 40.648 40.800 0.153 0.000 0.965 19 D HN 0.107 nan 8.370 nan 0.000 0.505 20 F N 2.450 122.497 119.950 0.161 0.000 2.404 20 F HA 0.239 4.767 4.527 0.001 0.000 0.359 20 F C 0.106 175.946 175.800 0.066 0.000 1.134 20 F CA -0.614 57.479 58.000 0.155 0.000 1.160 20 F CB 0.449 39.578 39.000 0.214 0.000 1.186 20 F HN -0.380 nan 8.300 nan 0.000 0.526 21 T N 8.082 122.429 114.554 -0.345 0.000 2.749 21 T HA 0.387 4.738 4.350 0.001 0.000 0.295 21 T C 0.403 174.681 174.700 -0.703 0.000 0.936 21 T CA -0.168 61.697 62.100 -0.392 0.000 1.060 21 T CB 0.225 68.992 68.868 -0.168 0.000 0.904 21 T HN 0.384 nan 8.240 nan 0.000 0.500 22 I N 4.451 124.659 120.570 -0.604 0.000 2.301 22 I HA 0.184 4.355 4.170 0.001 0.000 0.292 22 I C 1.186 177.140 176.117 -0.271 0.000 1.046 22 I CA -0.460 60.546 61.300 -0.491 0.000 1.282 22 I CB 0.750 38.499 38.000 -0.419 0.000 1.409 22 I HN 0.625 nan 8.210 nan 0.000 0.484 23 N N 3.547 122.128 118.700 -0.197 0.000 2.368 23 N HA 0.030 4.770 4.740 0.001 0.000 0.178 23 N C 0.524 175.970 175.510 -0.107 0.000 1.021 23 N CA 0.729 53.705 53.050 -0.123 0.000 0.875 23 N CB 0.512 38.952 38.487 -0.078 0.000 1.020 23 N HN 0.670 nan 8.380 nan 0.000 0.433 24 T N -1.445 113.053 114.554 -0.092 0.000 2.909 24 T HA 0.692 5.042 4.350 0.001 0.000 0.299 24 T C -0.667 173.987 174.700 -0.075 0.000 1.073 24 T CA -0.773 61.276 62.100 -0.085 0.000 0.999 24 T CB 2.293 71.132 68.868 -0.048 0.000 1.098 24 T HN 0.026 nan 8.240 nan 0.000 0.477 25 I N 1.152 121.655 120.570 -0.113 0.000 2.656 25 I HA 0.650 4.821 4.170 0.001 0.000 0.292 25 I C -1.618 174.451 176.117 -0.079 0.000 1.144 25 I CA -0.634 60.634 61.300 -0.054 0.000 1.038 25 I CB 1.981 39.931 38.000 -0.082 0.000 1.244 25 I HN 0.939 nan 8.210 nan 0.000 0.420 26 E N 6.542 126.819 120.200 0.129 0.000 2.413 26 E HA 0.493 4.843 4.350 0.001 0.000 0.277 26 E C -1.296 175.505 176.600 0.336 0.000 0.958 26 E CA -0.812 55.698 56.400 0.182 0.000 0.779 26 E CB 2.810 32.564 29.700 0.089 0.000 1.278 26 E HN 0.442 nan 8.360 nan 0.000 0.456 27 I N 1.671 122.425 120.570 0.308 0.000 2.371 27 I HA 0.050 4.221 4.170 0.001 0.000 0.290 27 I C 0.994 177.120 176.117 0.016 0.000 1.028 27 I CA 0.198 61.510 61.300 0.020 0.000 1.345 27 I CB 1.311 39.268 38.000 -0.071 0.000 1.407 27 I HN 0.560 nan 8.210 nan 0.000 0.501 28 S N 4.193 119.886 115.700 -0.012 0.000 2.456 28 S HA 0.269 4.740 4.470 0.001 0.000 0.224 28 S C 0.495 175.100 174.600 0.008 0.000 1.035 28 S CA 0.511 58.728 58.200 0.029 0.000 0.940 28 S CB 0.261 63.506 63.200 0.075 0.000 0.799 28 S HN 0.894 nan 8.310 nan 0.000 0.508 29 G N 0.027 108.809 108.800 -0.029 0.000 2.667 29 G HA2 0.504 4.465 3.960 0.001 0.000 0.294 29 G HA3 0.504 4.465 3.960 0.001 0.000 0.294 29 G C -2.004 172.878 174.900 -0.030 0.000 1.467 29 G CA -0.558 44.537 45.100 -0.008 0.000 0.852 29 G HN 0.208 nan 8.290 nan 0.000 0.521 30 E N 0.222 120.422 120.200 0.000 0.000 2.263 30 E HA 0.635 4.985 4.350 0.001 0.000 0.268 30 E C 0.202 176.833 176.600 0.051 0.000 0.884 30 E CA -0.656 55.755 56.400 0.019 0.000 0.766 30 E CB 1.693 31.400 29.700 0.011 0.000 1.196 30 E HN 0.809 nan 8.360 nan 0.000 0.416 31 G N 2.219 111.064 108.800 0.076 0.000 2.938 31 G HA2 0.115 4.075 3.960 0.001 0.000 0.258 31 G HA3 0.115 4.075 3.960 0.001 0.000 0.258 31 G C 0.391 175.368 174.900 0.128 0.000 1.356 31 G CA -0.445 44.712 45.100 0.094 0.000 1.052 31 G HN 0.556 nan 8.290 nan 0.000 0.550 32 N N 0.001 118.792 118.700 0.153 0.000 2.223 32 N HA -0.076 4.665 4.740 0.001 0.000 0.185 32 N C 1.207 176.866 175.510 0.248 0.000 1.016 32 N CA 1.222 54.421 53.050 0.248 0.000 0.863 32 N CB 0.122 38.750 38.487 0.235 0.000 0.983 32 N HN 0.406 nan 8.380 nan 0.000 0.429 33 D N -0.803 119.680 120.400 0.139 0.000 2.414 33 D HA 0.151 4.792 4.640 0.001 0.000 0.237 33 D C 0.168 176.429 176.300 -0.065 0.000 0.975 33 D CA 0.524 54.555 54.000 0.052 0.000 0.917 33 D CB 0.353 41.210 40.800 0.095 0.000 1.061 33 D HN 0.073 nan 8.370 nan 0.000 0.480 34 C N 0.421 119.753 119.300 0.052 0.000 2.898 34 C HA 0.569 5.030 4.460 0.001 0.000 0.304 34 C C -0.211 174.858 174.990 0.131 0.000 1.237 34 C CA -1.035 58.054 59.018 0.118 0.000 1.529 34 C CB 1.516 29.356 27.740 0.167 0.000 2.021 34 C HN 0.092 nan 8.230 nan 0.000 0.474 35 I N 2.423 123.105 120.570 0.187 0.000 2.396 35 I HA 0.533 4.703 4.170 0.001 0.000 0.292 35 I C 0.523 176.665 176.117 0.042 0.000 0.999 35 I CA 0.175 61.512 61.300 0.063 0.000 1.310 35 I CB 0.901 38.922 38.000 0.035 0.000 1.404 35 I HN 0.760 nan 8.210 nan 0.000 0.496 36 A N 6.589 129.345 122.820 -0.106 0.000 2.304 36 A HA 0.697 5.017 4.320 0.001 0.000 0.323 36 A C -1.314 176.139 177.584 -0.218 0.000 1.195 36 A CA -0.326 51.725 52.037 0.023 0.000 0.826 36 A CB 0.315 19.377 19.000 0.104 0.000 1.184 36 A HN 0.604 nan 8.150 nan 0.000 0.496 37 Y N 0.737 121.187 120.300 0.250 0.000 2.335 37 Y HA 0.422 4.973 4.550 0.001 0.000 0.338 37 Y C 0.468 176.525 175.900 0.262 0.000 0.977 37 Y CA -0.451 57.776 58.100 0.213 0.000 1.114 37 Y CB 1.639 40.177 38.460 0.130 0.000 1.182 37 Y HN 0.767 nan 8.280 nan 0.000 0.463 38 E N 4.242 124.633 120.200 0.318 0.000 2.194 38 E HA 0.409 4.760 4.350 0.001 0.000 0.284 38 E C -1.191 175.572 176.600 0.270 0.000 1.035 38 E CA -0.232 56.339 56.400 0.285 0.000 0.836 38 E CB 0.589 30.400 29.700 0.184 0.000 1.070 38 E HN 0.604 nan 8.360 nan 0.000 0.401 39 I N 4.897 125.675 120.570 0.346 0.000 2.378 39 I HA 0.156 4.327 4.170 0.001 0.000 0.291 39 I C -0.106 176.200 176.117 0.315 0.000 0.992 39 I CA -0.685 60.790 61.300 0.291 0.000 1.154 39 I CB 1.366 39.541 38.000 0.292 0.000 1.315 39 I HN 0.674 nan 8.210 nan 0.000 0.448 40 N N 4.450 123.248 118.700 0.163 0.000 2.713 40 N HA -0.200 4.540 4.740 0.001 0.000 0.251 40 N C 1.016 176.575 175.510 0.080 0.000 1.117 40 N CA 1.376 54.499 53.050 0.121 0.000 0.770 40 N CB -1.287 37.324 38.487 0.207 0.000 1.137 40 N HN 1.125 nan 8.380 nan 0.000 0.566 41 G N -1.150 107.698 108.800 0.079 0.000 2.212 41 G HA2 -0.394 3.567 3.960 0.001 0.000 0.267 41 G HA3 -0.394 3.567 3.960 0.001 0.000 0.267 41 G C 0.837 175.729 174.900 -0.014 0.000 1.002 41 G CA 0.993 46.117 45.100 0.039 0.000 0.729 41 G HN 0.540 nan 8.290 nan 0.000 0.517 42 N N -1.363 117.303 118.700 -0.057 0.000 2.325 42 N HA 0.281 5.022 4.740 0.001 0.000 0.220 42 N C -0.074 175.107 175.510 -0.547 0.000 1.176 42 N CA 0.421 53.248 53.050 -0.371 0.000 0.861 42 N CB 0.552 38.648 38.487 -0.651 0.000 1.230 42 N HN 0.295 nan 8.380 nan 0.000 0.479 43 F N 0.653 120.752 119.950 0.247 0.000 2.588 43 F HA 0.550 5.077 4.527 0.001 0.000 0.314 43 F C -0.288 175.688 175.800 0.293 0.000 1.069 43 F CA -0.953 57.198 58.000 0.251 0.000 0.931 43 F CB 1.786 40.963 39.000 0.296 0.000 1.260 43 F HN -0.303 nan 8.300 nan 0.000 0.465 44 I N 2.796 123.645 120.570 0.463 0.000 2.362 44 I HA 0.290 4.460 4.170 0.001 0.000 0.289 44 I C -0.885 175.479 176.117 0.413 0.000 0.994 44 I CA -0.728 60.838 61.300 0.443 0.000 1.158 44 I CB 0.896 39.114 38.000 0.365 0.000 1.315 44 I HN 0.416 nan 8.210 nan 0.000 0.451 45 F N 5.419 125.573 119.950 0.339 0.000 2.415 45 F HA 0.381 4.908 4.527 0.001 0.000 0.348 45 F C 0.716 176.786 175.800 0.450 0.000 1.119 45 F CA -0.563 57.616 58.000 0.298 0.000 1.069 45 F CB 1.349 40.490 39.000 0.236 0.000 1.124 45 F HN 0.226 nan 8.300 nan 0.000 0.472 46 K N 4.208 124.903 120.400 0.492 0.000 2.185 46 K HA 0.487 4.808 4.320 0.001 0.000 0.269 46 K C -1.422 175.397 176.600 0.366 0.000 0.987 46 K CA -0.611 55.957 56.287 0.469 0.000 0.865 46 K CB 1.498 34.245 32.500 0.412 0.000 1.090 46 K HN 0.366 nan 8.250 nan 0.000 0.450 47 F N 3.995 124.098 119.950 0.254 0.000 2.477 47 F HA 0.286 4.814 4.527 0.002 0.000 0.335 47 F C -1.996 173.928 175.800 0.206 0.000 1.130 47 F CA -2.536 55.550 58.000 0.143 0.000 0.948 47 F CB 1.625 40.493 39.000 -0.220 0.000 1.154 47 F HN 0.341 nan 8.300 nan 0.000 0.439 48 P HA 0.122 nan 4.420 nan 0.000 0.271 48 P C -0.214 177.231 177.300 0.243 0.000 1.216 48 P CA -0.243 62.971 63.100 0.189 0.000 0.776 48 P CB 1.383 33.157 31.700 0.124 0.000 0.881 49 K N 1.357 121.730 120.400 -0.044 0.000 2.356 49 K HA 0.041 4.362 4.320 0.001 0.000 0.195 49 K C 0.989 177.475 176.600 -0.189 0.000 1.037 49 K CA 0.579 56.792 56.287 -0.123 0.000 1.014 49 K CB 0.069 32.444 32.500 -0.209 0.000 0.815 49 K HN 0.737 nan 8.250 nan 0.000 0.507 50 H N -4.329 114.789 119.070 0.081 0.000 2.917 50 H HA 0.133 4.690 4.556 0.001 0.000 0.269 50 H C 0.431 175.781 175.328 0.036 0.000 1.488 50 H CA -0.585 55.484 56.048 0.035 0.000 1.173 50 H CB 1.015 30.769 29.762 -0.014 0.000 1.868 50 H HN -0.231 nan 8.280 nan 0.000 0.600 51 S N -0.388 115.464 115.700 0.253 0.000 2.356 51 S HA -0.169 4.302 4.470 0.001 0.000 0.223 51 S C 2.008 176.699 174.600 0.151 0.000 1.032 51 S CA 1.711 59.999 58.200 0.147 0.000 1.005 51 S CB -0.484 62.768 63.200 0.087 0.000 0.867 51 S HN 0.588 nan 8.310 nan 0.000 0.449 52 R N 0.480 121.063 120.500 0.140 0.000 2.091 52 R HA -0.077 4.263 4.340 0.001 0.000 0.238 52 R C 2.269 178.672 176.300 0.171 0.000 1.136 52 R CA 1.494 57.642 56.100 0.080 0.000 0.959 52 R CB -0.649 29.549 30.300 -0.171 0.000 0.856 52 R HN 0.469 nan 8.270 nan 0.000 0.437 53 A N -0.393 122.636 122.820 0.348 0.000 2.015 53 A HA -0.114 4.206 4.320 0.001 0.000 0.219 53 A C 2.100 179.742 177.584 0.096 0.000 1.163 53 A CA 1.632 53.745 52.037 0.127 0.000 0.646 53 A CB -0.496 18.432 19.000 -0.120 0.000 0.806 53 A HN 0.451 nan 8.150 nan 0.000 0.448 54 S N -0.499 115.265 115.700 0.106 0.000 2.406 54 S HA -0.076 4.395 4.470 0.001 0.000 0.228 54 S C 1.850 176.492 174.600 0.071 0.000 1.020 54 S CA 1.112 59.361 58.200 0.082 0.000 0.965 54 S CB -0.399 62.850 63.200 0.082 0.000 0.798 54 S HN 0.365 nan 8.310 nan 0.000 0.488 55 I N 2.704 123.321 120.570 0.078 0.000 2.226 55 I HA -0.119 4.052 4.170 0.001 0.000 0.245 55 I C 2.303 178.463 176.117 0.072 0.000 1.100 55 I CA 1.061 62.401 61.300 0.068 0.000 1.374 55 I CB -1.793 36.248 38.000 0.069 0.000 1.057 55 I HN 0.443 nan 8.210 nan 0.000 0.413 56 N N 0.558 119.304 118.700 0.077 0.000 2.120 56 N HA -0.190 4.551 4.740 0.001 0.000 0.188 56 N C 1.919 177.483 175.510 0.089 0.000 1.024 56 N CA 0.984 54.080 53.050 0.076 0.000 0.852 56 N CB -0.025 38.506 38.487 0.072 0.000 1.003 56 N HN 0.155 nan 8.380 nan 0.000 0.424 57 L N 1.740 123.022 121.223 0.099 0.000 2.046 57 L HA -0.073 4.267 4.340 0.001 0.000 0.208 57 L C 2.198 179.137 176.870 0.115 0.000 1.077 57 L CA 1.151 56.069 54.840 0.129 0.000 0.747 57 L CB -0.801 41.329 42.059 0.118 0.000 0.896 57 L HN 0.146 nan 8.230 nan 0.000 0.432 58 L N -0.314 120.951 121.223 0.070 0.000 2.012 58 L HA -0.273 4.068 4.340 0.001 0.000 0.210 58 L C 2.323 179.233 176.870 0.066 0.000 1.073 58 L CA 2.057 56.925 54.840 0.047 0.000 0.748 58 L CB -0.558 41.519 42.059 0.030 0.000 0.891 58 L HN 0.469 nan 8.230 nan 0.000 0.431 59 N N -0.186 118.561 118.700 0.079 0.000 2.120 59 N HA -0.288 4.452 4.740 0.001 0.000 0.188 59 N C 1.844 177.419 175.510 0.108 0.000 1.024 59 N CA 1.815 54.919 53.050 0.090 0.000 0.852 59 N CB -0.115 38.426 38.487 0.089 0.000 1.003 59 N HN 0.514 nan 8.380 nan 0.000 0.424 60 E N -0.504 119.769 120.200 0.122 0.000 2.051 60 E HA -0.139 4.212 4.350 0.001 0.000 0.192 60 E C 1.792 178.490 176.600 0.165 0.000 0.991 60 E CA 1.259 57.743 56.400 0.139 0.000 0.799 60 E CB -0.041 29.736 29.700 0.128 0.000 0.748 60 E HN 0.168 nan 8.360 nan 0.000 0.449 61 V N 0.827 120.860 119.914 0.198 0.000 2.255 61 V HA -0.311 3.809 4.120 0.001 0.000 0.247 61 V C 2.403 178.541 176.094 0.073 0.000 1.051 61 V CA 2.329 64.725 62.300 0.161 0.000 1.018 61 V CB -0.899 30.961 31.823 0.061 0.000 0.641 61 V HN 0.429 nan 8.190 nan 0.000 0.445 62 T N -0.228 114.358 114.554 0.052 0.000 2.746 62 T HA -0.157 4.193 4.350 0.001 0.000 0.267 62 T C 1.905 176.620 174.700 0.025 0.000 1.039 62 T CA 1.655 63.764 62.100 0.016 0.000 1.142 62 T CB -0.255 68.624 68.868 0.018 0.000 0.866 62 T HN 0.287 nan 8.240 nan 0.000 0.444 63 V N 1.314 121.277 119.914 0.082 0.000 2.379 63 V HA -0.041 4.079 4.120 0.001 0.000 0.245 63 V C 2.476 178.590 176.094 0.033 0.000 1.044 63 V CA 1.285 63.662 62.300 0.128 0.000 1.036 63 V CB -0.621 31.318 31.823 0.193 0.000 0.664 63 V HN 0.422 nan 8.190 nan 0.000 0.453 64 L N -0.499 120.713 121.223 -0.019 0.000 2.093 64 L HA -0.166 4.175 4.340 0.001 0.000 0.208 64 L C 2.579 179.439 176.870 -0.016 0.000 1.085 64 L CA 1.549 56.333 54.840 -0.094 0.000 0.755 64 L CB -0.580 41.439 42.059 -0.065 0.000 0.904 64 L HN 0.297 nan 8.230 nan 0.000 0.435 65 K N -0.594 119.802 120.400 -0.006 0.000 2.057 65 K HA -0.129 4.192 4.320 0.001 0.000 0.207 65 K C 2.054 178.653 176.600 -0.000 0.000 1.049 65 K CA 1.725 57.998 56.287 -0.024 0.000 0.931 65 K CB -0.278 32.190 32.500 -0.053 0.000 0.714 65 K HN 0.235 nan 8.250 nan 0.000 0.440 66 T N 1.858 116.399 114.554 -0.022 0.000 2.867 66 T HA -0.047 4.304 4.350 0.001 0.000 0.268 66 T C 1.692 176.424 174.700 0.052 0.000 1.057 66 T CA 1.097 63.174 62.100 -0.037 0.000 1.136 66 T CB -0.083 68.704 68.868 -0.135 0.000 0.874 66 T HN 0.375 nan 8.240 nan 0.000 0.466 67 I N -0.959 119.653 120.570 0.070 0.000 3.928 67 I HA 0.355 4.526 4.170 0.001 0.000 0.335 67 I C 0.573 176.720 176.117 0.051 0.000 1.325 67 I CA -0.613 60.727 61.300 0.068 0.000 1.107 67 I CB -0.620 37.414 38.000 0.056 0.000 1.014 67 I HN 0.002 nan 8.210 nan 0.000 0.400 68 H N 3.013 122.067 119.070 -0.028 0.000 3.140 68 H HA -0.030 4.527 4.556 0.001 0.000 0.316 68 H C 0.680 176.006 175.328 -0.003 0.000 0.986 68 H CA 1.500 57.536 56.048 -0.020 0.000 1.397 68 H CB 0.020 29.771 29.762 -0.020 0.000 1.377 68 H HN 0.488 nan 8.280 nan 0.000 0.585 69 N N 2.193 120.606 118.700 -0.477 0.000 2.713 69 N HA -0.253 4.487 4.740 0.001 0.000 0.251 69 N C 0.069 175.495 175.510 -0.140 0.000 1.117 69 N CA 1.070 53.907 53.050 -0.355 0.000 0.770 69 N CB -0.440 37.800 38.487 -0.412 0.000 1.137 69 N HN 0.802 nan 8.380 nan 0.000 0.566 70 E N -0.106 120.048 120.200 -0.076 0.000 2.472 70 E HA 0.165 4.516 4.350 0.001 0.000 0.196 70 E C 0.129 176.708 176.600 -0.035 0.000 1.033 70 E CA 0.368 56.744 56.400 -0.040 0.000 0.886 70 E CB 0.544 30.235 29.700 -0.014 0.000 0.944 70 E HN 0.345 nan 8.360 nan 0.000 0.492 71 L N 0.105 121.323 121.223 -0.009 0.000 2.319 71 L HA 0.235 4.576 4.340 0.001 0.000 0.267 71 L C 1.064 177.986 176.870 0.087 0.000 1.011 71 L CA -0.497 54.351 54.840 0.014 0.000 0.818 71 L CB 1.872 43.979 42.059 0.079 0.000 1.316 71 L HN -0.072 nan 8.230 nan 0.000 0.432 72 S N 0.259 116.034 115.700 0.125 0.000 2.603 72 S HA 0.289 4.760 4.470 0.001 0.000 0.220 72 S C 0.258 174.981 174.600 0.205 0.000 0.967 72 S CA -0.071 58.212 58.200 0.138 0.000 0.920 72 S CB -0.278 62.990 63.200 0.115 0.000 0.773 72 S HN 0.346 nan 8.310 nan 0.000 0.529 73 L N 1.079 122.501 121.223 0.331 0.000 2.323 73 L HA 0.569 4.909 4.340 0.001 0.000 0.265 73 L C -2.781 174.202 176.870 0.188 0.000 1.012 73 L CA -2.853 52.117 54.840 0.215 0.000 0.820 73 L CB 1.770 43.919 42.059 0.149 0.000 1.334 73 L HN -0.134 nan 8.230 nan 0.000 0.427 74 P HA 0.270 nan 4.420 nan 0.000 0.271 74 P C -1.148 176.234 177.300 0.137 0.000 1.218 74 P CA -0.049 63.114 63.100 0.104 0.000 0.780 74 P CB 0.538 32.279 31.700 0.068 0.000 0.901 75 I N -1.357 119.297 120.570 0.140 0.000 2.969 75 I HA 0.706 4.876 4.170 0.001 0.000 0.307 75 I C -2.923 173.254 176.117 0.101 0.000 1.149 75 I CA -3.347 58.039 61.300 0.144 0.000 1.008 75 I CB 2.203 40.246 38.000 0.072 0.000 1.232 75 I HN 0.062 nan 8.210 nan 0.000 0.435 76 P HA 0.197 nan 4.420 nan 0.000 0.272 76 P C -1.370 176.012 177.300 0.137 0.000 1.223 76 P CA -0.041 63.121 63.100 0.103 0.000 0.784 76 P CB 0.525 32.220 31.700 -0.007 0.000 0.923 77 E N 1.071 121.392 120.200 0.201 0.000 2.199 77 E HA 0.339 4.690 4.350 0.001 0.000 0.269 77 E C -1.242 175.455 176.600 0.162 0.000 0.899 77 E CA -0.908 55.573 56.400 0.135 0.000 0.772 77 E CB 1.212 30.963 29.700 0.084 0.000 1.155 77 E HN 0.029 nan 8.360 nan 0.000 0.408 78 V N 5.173 125.128 119.914 0.067 0.000 2.439 78 V HA 0.034 4.155 4.120 0.001 0.000 0.271 78 V C 0.764 176.718 176.094 -0.232 0.000 1.040 78 V CA 0.042 62.307 62.300 -0.059 0.000 1.002 78 V CB 1.092 32.872 31.823 -0.071 0.000 1.000 78 V HN 0.713 nan 8.190 nan 0.000 0.477 79 V N 5.069 124.765 119.914 -0.363 0.000 3.455 79 V HA 0.331 4.452 4.120 0.001 0.000 0.250 79 V C 0.005 175.503 176.094 -0.993 0.000 1.230 79 V CA 0.603 62.525 62.300 -0.630 0.000 1.105 79 V CB 0.154 31.609 31.823 -0.612 0.000 0.850 79 V HN 0.654 nan 8.190 nan 0.000 0.461 80 F N 0.498 120.062 119.950 -0.645 0.000 2.561 80 F HA 0.608 5.136 4.527 0.001 0.000 0.313 80 F C 0.110 175.677 175.800 -0.388 0.000 1.126 80 F CA -0.605 57.009 58.000 -0.642 0.000 0.918 80 F CB 2.124 40.606 39.000 -0.862 0.000 1.199 80 F HN -0.105 nan 8.300 nan 0.000 0.444 81 T N -0.544 114.010 114.554 0.001 0.000 2.893 81 T HA 0.816 5.166 4.350 0.001 0.000 0.291 81 T C -0.021 174.395 174.700 -0.472 0.000 1.028 81 T CA -0.883 61.073 62.100 -0.239 0.000 0.995 81 T CB 1.770 70.518 68.868 -0.200 0.000 1.051 81 T HN 0.788 nan 8.240 nan 0.000 0.470 85 S N -1.587 114.124 115.700 0.018 0.000 2.806 85 S HA 0.677 5.147 4.470 0.001 0.000 0.306 85 S C -0.133 174.489 174.600 0.037 0.000 1.167 85 S CA -0.968 57.254 58.200 0.036 0.000 0.847 85 S CB 1.744 64.982 63.200 0.064 0.000 1.216 85 S HN 0.525 nan 8.310 nan 0.000 0.532 92 F N 0.439 120.169 119.950 -0.367 0.000 2.842 92 F HA 0.928 5.455 4.527 0.001 0.000 0.319 92 F C -1.284 174.304 175.800 -0.354 0.000 1.159 92 F CA -0.841 56.791 58.000 -0.614 0.000 0.902 92 F CB 0.785 38.953 39.000 -1.387 0.000 1.311 92 F HN 0.524 nan 8.300 nan 0.000 0.453 93 A N 0.250 123.038 122.820 -0.054 0.000 2.572 93 A HA 0.908 5.229 4.320 0.001 0.000 0.295 93 A C -0.977 176.227 177.584 -0.633 0.000 1.072 93 A CA -0.470 51.358 52.037 -0.348 0.000 0.691 93 A CB 1.484 20.162 19.000 -0.537 0.000 1.291 93 A HN 1.990 nan 8.150 nan 0.000 0.404 94 G N 0.103 108.297 108.800 -1.010 0.000 2.590 94 G HA2 0.661 4.622 3.960 0.001 0.000 0.310 94 G HA3 0.661 4.622 3.960 0.001 0.000 0.310 94 G C -1.290 173.070 174.900 -0.900 0.000 1.347 94 G CA -0.360 43.887 45.100 -1.421 0.000 0.963 94 G HN 0.399 nan 8.290 nan 0.000 0.494 95 F N 0.533 120.399 119.950 -0.140 0.000 2.538 95 F HA 0.523 5.051 4.527 0.001 0.000 0.325 95 F C 1.122 177.073 175.800 0.252 0.000 1.066 95 F CA -0.871 57.157 58.000 0.047 0.000 0.946 95 F CB 2.064 41.098 39.000 0.056 0.000 1.199 95 F HN 0.511 nan 8.300 nan 0.000 0.473 96 T N -0.647 114.167 114.554 0.433 0.000 2.928 96 T HA 0.080 4.431 4.350 0.001 0.000 0.305 96 T C -0.181 174.654 174.700 0.226 0.000 1.035 96 T CA -0.777 61.508 62.100 0.310 0.000 1.145 96 T CB 0.564 69.545 68.868 0.187 0.000 0.963 96 T HN 0.633 nan 8.240 nan 0.000 0.545 97 K N 2.779 123.253 120.400 0.123 0.000 2.368 97 K HA 0.259 4.580 4.320 0.001 0.000 0.282 97 K C -0.576 176.065 176.600 0.068 0.000 1.035 97 K CA -0.479 55.871 56.287 0.105 0.000 0.973 97 K CB 0.263 32.801 32.500 0.064 0.000 0.957 97 K HN 0.669 nan 8.250 nan 0.000 0.474 98 I N 4.834 125.451 120.570 0.078 0.000 2.312 98 I HA 0.162 4.332 4.170 0.001 0.000 0.290 98 I C 0.252 176.395 176.117 0.042 0.000 1.008 98 I CA -0.615 60.718 61.300 0.055 0.000 1.226 98 I CB 1.451 39.490 38.000 0.065 0.000 1.371 98 I HN 0.532 nan 8.210 nan 0.000 0.468 99 K N 4.704 125.118 120.400 0.024 0.000 2.270 99 K HA 0.625 4.946 4.320 0.001 0.000 0.276 99 K C 0.032 176.639 176.600 0.012 0.000 1.023 99 K CA 0.071 56.367 56.287 0.016 0.000 0.955 99 K CB 0.969 33.470 32.500 0.002 0.000 0.975 99 K HN 0.899 nan 8.250 nan 0.000 0.471 100 G N 0.535 109.346 108.800 0.019 0.000 2.353 100 G HA2 0.215 4.176 3.960 0.001 0.000 0.308 100 G HA3 0.215 4.176 3.960 0.001 0.000 0.308 100 G C -1.448 173.481 174.900 0.048 0.000 1.418 100 G CA -0.488 44.629 45.100 0.028 0.000 0.966 100 G HN 0.668 nan 8.290 nan 0.000 0.638 101 V N -2.401 117.561 119.914 0.079 0.000 2.960 101 V HA 0.959 5.080 4.120 0.001 0.000 0.315 101 V C -2.613 173.517 176.094 0.059 0.000 1.087 101 V CA -2.709 59.628 62.300 0.061 0.000 0.982 101 V CB 1.992 33.852 31.823 0.062 0.000 1.039 101 V HN 0.666 nan 8.190 nan 0.000 0.437 102 P HA 0.213 nan 4.420 nan 0.000 0.269 102 P C -0.533 176.736 177.300 -0.051 0.000 1.209 102 P CA -0.165 62.909 63.100 -0.043 0.000 0.776 102 P CB 0.398 32.034 31.700 -0.107 0.000 0.876 103 L N 3.671 124.853 121.223 -0.068 0.000 2.399 103 L HA 0.177 4.518 4.340 0.001 0.000 0.257 103 L C 0.347 177.157 176.870 -0.099 0.000 1.236 103 L CA 0.075 54.821 54.840 -0.157 0.000 1.144 103 L CB -1.500 40.471 42.059 -0.147 0.000 1.379 103 L HN 0.354 nan 8.230 nan 0.000 0.414 104 T N 1.251 115.726 114.554 -0.131 0.000 2.856 104 T HA 0.235 4.586 4.350 0.001 0.000 0.306 104 T C -1.573 173.092 174.700 -0.058 0.000 1.062 104 T CA -1.200 60.831 62.100 -0.116 0.000 1.083 104 T CB 0.575 69.373 68.868 -0.117 0.000 0.984 104 T HN 0.320 nan 8.240 nan 0.000 0.542 105 P HA -0.062 nan 4.420 nan 0.000 0.217 105 P C 1.700 178.947 177.300 -0.088 0.000 1.148 105 P CA 0.577 63.684 63.100 0.011 0.000 0.828 105 P CB -0.038 31.647 31.700 -0.024 0.000 0.783 106 L N -1.578 119.588 121.223 -0.096 0.000 2.056 106 L HA -0.126 4.215 4.340 0.001 0.000 0.207 106 L C 2.158 178.949 176.870 -0.132 0.000 1.078 106 L CA 1.373 56.153 54.840 -0.099 0.000 0.749 106 L CB -0.816 41.196 42.059 -0.078 0.000 0.901 106 L HN -0.115 nan 8.230 nan 0.000 0.433 107 L N -0.403 120.723 121.223 -0.162 0.000 2.027 107 L HA -0.189 4.151 4.340 0.001 0.000 0.206 107 L C 2.296 178.978 176.870 -0.313 0.000 1.074 107 L CA 1.756 56.466 54.840 -0.216 0.000 0.745 107 L CB -0.646 41.264 42.059 -0.248 0.000 0.898 107 L HN 0.372 nan 8.230 nan 0.000 0.433 108 L N -0.472 120.526 121.223 -0.373 0.000 1.989 108 L HA -0.216 4.125 4.340 0.001 0.000 0.211 108 L C 2.328 178.994 176.870 -0.340 0.000 1.071 108 L CA 1.846 56.401 54.840 -0.475 0.000 0.749 108 L CB -0.812 40.857 42.059 -0.650 0.000 0.890 108 L HN 0.117 nan 8.230 nan 0.000 0.431 109 K N 0.079 120.326 120.400 -0.254 0.000 2.281 109 K HA -0.083 4.237 4.320 0.001 0.000 0.203 109 K C 1.692 178.217 176.600 -0.125 0.000 1.046 109 K CA 0.926 57.110 56.287 -0.172 0.000 0.938 109 K CB -0.709 31.716 32.500 -0.124 0.000 0.737 109 K HN 0.461 nan 8.250 nan 0.000 0.458 110 N N 0.228 118.852 118.700 -0.127 0.000 2.353 110 N HA 0.053 4.794 4.740 0.001 0.000 0.185 110 N C 0.472 175.938 175.510 -0.074 0.000 1.098 110 N CA 0.089 53.087 53.050 -0.086 0.000 0.872 110 N CB 0.244 38.687 38.487 -0.075 0.000 0.970 110 N HN 0.130 nan 8.380 nan 0.000 0.467 111 L N 1.675 122.835 121.223 -0.104 0.000 2.467 111 L HA 0.193 4.533 4.340 0.001 0.000 0.270 111 L C -1.833 175.020 176.870 -0.027 0.000 1.205 111 L CA -1.467 53.339 54.840 -0.056 0.000 0.828 111 L CB -0.225 41.788 42.059 -0.077 0.000 1.101 111 L HN -0.200 nan 8.230 nan 0.000 0.479 112 P HA -0.032 nan 4.420 nan 0.000 0.265 112 P C 0.139 177.447 177.300 0.012 0.000 1.187 112 P CA -0.089 63.018 63.100 0.011 0.000 0.766 112 P CB 0.429 32.144 31.700 0.026 0.000 0.820 113 K N 2.140 122.547 120.400 0.012 0.000 2.089 113 K HA -0.223 4.098 4.320 0.001 0.000 0.210 113 K C 1.755 178.379 176.600 0.040 0.000 1.048 113 K CA 1.778 58.079 56.287 0.022 0.000 0.926 113 K CB -0.332 32.181 32.500 0.022 0.000 0.714 113 K HN 0.495 nan 8.250 nan 0.000 0.448 114 Q N 0.209 120.032 119.800 0.038 0.000 2.124 114 Q HA -0.038 4.303 4.340 0.001 0.000 0.202 114 Q C 2.207 178.242 176.000 0.059 0.000 0.977 114 Q CA 1.156 56.986 55.803 0.045 0.000 0.850 114 Q CB -0.306 28.453 28.738 0.035 0.000 0.901 114 Q HN 0.205 nan 8.270 nan 0.000 0.429 115 S N 0.927 116.665 115.700 0.065 0.000 2.387 115 S HA -0.114 4.356 4.470 0.001 0.000 0.226 115 S C 1.908 176.571 174.600 0.105 0.000 1.026 115 S CA 0.786 59.045 58.200 0.098 0.000 0.972 115 S CB -0.019 63.257 63.200 0.126 0.000 0.814 115 S HN 0.418 nan 8.310 nan 0.000 0.477 116 Q N 0.959 120.797 119.800 0.064 0.000 2.050 116 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 116 Q C 1.567 177.693 176.000 0.210 0.000 0.980 116 Q CA 1.391 57.248 55.803 0.090 0.000 0.840 116 Q CB -0.298 28.464 28.738 0.040 0.000 0.898 116 Q HN 0.414 nan 8.270 nan 0.000 0.424 117 D N 0.457 120.944 120.400 0.144 0.000 2.123 117 D HA -0.183 4.458 4.640 0.001 0.000 0.196 117 D C 1.913 178.261 176.300 0.080 0.000 0.992 117 D CA 1.166 55.245 54.000 0.130 0.000 0.833 117 D CB -0.184 40.678 40.800 0.103 0.000 0.954 117 D HN 0.110 nan 8.370 nan 0.000 0.455 118 Q N 0.763 120.604 119.800 0.069 0.000 2.096 118 Q HA -0.090 4.251 4.340 0.001 0.000 0.204 118 Q C 1.931 177.978 176.000 0.078 0.000 0.982 118 Q CA 1.909 57.738 55.803 0.042 0.000 0.850 118 Q CB -0.531 28.239 28.738 0.053 0.000 0.901 118 Q HN 0.225 nan 8.270 nan 0.000 0.422 119 A N 0.132 123.047 122.820 0.158 0.000 1.883 119 A HA -0.112 4.208 4.320 0.001 0.000 0.217 119 A C 2.288 179.987 177.584 0.193 0.000 1.186 119 A CA 2.085 54.252 52.037 0.215 0.000 0.624 119 A CB -1.236 17.908 19.000 0.240 0.000 0.822 119 A HN 0.509 nan 8.150 nan 0.000 0.444 120 A N -0.247 122.656 122.820 0.138 0.000 1.902 120 A HA -0.176 4.144 4.320 0.001 0.000 0.217 120 A C 2.107 179.687 177.584 -0.007 0.000 1.181 120 A CA 1.880 53.844 52.037 -0.121 0.000 0.623 120 A CB -0.452 18.386 19.000 -0.269 0.000 0.818 120 A HN 0.566 nan 8.150 nan 0.000 0.443 121 K N -0.384 119.951 120.400 -0.109 0.000 2.057 121 K HA -0.156 4.165 4.320 0.001 0.000 0.207 121 K C 1.545 178.124 176.600 -0.035 0.000 1.049 121 K CA 1.556 57.687 56.287 -0.259 0.000 0.931 121 K CB -0.256 32.020 32.500 -0.374 0.000 0.714 121 K HN 0.395 nan 8.250 nan 0.000 0.440 122 D N 0.934 121.352 120.400 0.030 0.000 2.117 122 D HA -0.105 4.535 4.640 0.001 0.000 0.198 122 D C 1.959 178.367 176.300 0.180 0.000 0.982 122 D CA 0.923 54.982 54.000 0.097 0.000 0.828 122 D CB -0.179 40.680 40.800 0.098 0.000 0.967 122 D HN 0.103 nan 8.370 nan 0.000 0.464 123 L N 0.656 121.993 121.223 0.191 0.000 2.046 123 L HA -0.144 4.197 4.340 0.001 0.000 0.208 123 L C 2.523 179.566 176.870 0.288 0.000 1.077 123 L CA 1.162 56.174 54.840 0.286 0.000 0.747 123 L CB -0.442 41.783 42.059 0.277 0.000 0.896 123 L HN -0.017 nan 8.230 nan 0.000 0.432 124 A N -0.112 122.852 122.820 0.240 0.000 1.902 124 A HA -0.240 4.080 4.320 0.001 0.000 0.217 124 A C 2.467 180.221 177.584 0.284 0.000 1.181 124 A CA 1.708 53.937 52.037 0.320 0.000 0.623 124 A CB -0.570 18.636 19.000 0.343 0.000 0.818 124 A HN 0.323 nan 8.150 nan 0.000 0.443 125 R N -1.723 118.890 120.500 0.189 0.000 2.075 125 R HA -0.130 4.211 4.340 0.001 0.000 0.232 125 R C 2.000 178.362 176.300 0.104 0.000 1.126 125 R CA 1.660 57.832 56.100 0.120 0.000 0.963 125 R CB -0.446 29.906 30.300 0.087 0.000 0.858 125 R HN 0.517 nan 8.270 nan 0.000 0.435 126 F N 1.397 121.374 119.950 0.044 0.000 2.126 126 F HA -0.205 4.323 4.527 0.001 0.000 0.299 126 F C 1.834 177.576 175.800 -0.098 0.000 1.096 126 F CA 1.542 59.553 58.000 0.017 0.000 1.255 126 F CB -0.199 38.854 39.000 0.088 0.000 0.997 126 F HN -0.011 nan 8.300 nan 0.000 0.479 127 L N -0.942 120.218 121.223 -0.105 0.000 2.093 127 L HA -0.189 4.152 4.340 0.001 0.000 0.208 127 L C 2.755 179.381 176.870 -0.406 0.000 1.085 127 L CA 1.390 55.930 54.840 -0.499 0.000 0.755 127 L CB -0.947 40.792 42.059 -0.533 0.000 0.904 127 L HN 0.223 nan 8.230 nan 0.000 0.435 128 S N -0.233 115.469 115.700 0.002 0.000 2.368 128 S HA -0.201 4.270 4.470 0.001 0.000 0.225 128 S C 1.829 176.331 174.600 -0.163 0.000 1.030 128 S CA 1.477 59.623 58.200 -0.089 0.000 0.999 128 S CB -0.055 63.064 63.200 -0.134 0.000 0.844 128 S HN 0.432 nan 8.310 nan 0.000 0.459 129 E N 0.256 120.334 120.200 -0.203 0.000 2.072 129 E HA -0.090 4.260 4.350 0.001 0.000 0.190 129 E C 2.116 178.567 176.600 -0.249 0.000 0.982 129 E CA 0.996 57.276 56.400 -0.200 0.000 0.803 129 E CB -0.326 29.263 29.700 -0.184 0.000 0.755 129 E HN 0.389 nan 8.360 nan 0.000 0.453 130 L N 1.267 122.223 121.223 -0.446 0.000 1.990 130 L HA -0.235 4.105 4.340 0.001 0.000 0.213 130 L C 1.904 178.712 176.870 -0.104 0.000 1.072 130 L CA 2.049 56.669 54.840 -0.365 0.000 0.755 130 L CB -0.590 41.135 42.059 -0.558 0.000 0.889 130 L HN 0.193 nan 8.230 nan 0.000 0.432 131 H N -2.095 116.911 119.070 -0.107 0.000 2.546 131 H HA 0.044 4.601 4.556 0.001 0.000 0.277 131 H C 1.778 177.079 175.328 -0.044 0.000 1.004 131 H CA 0.506 56.530 56.048 -0.040 0.000 1.231 131 H CB 0.158 29.962 29.762 0.069 0.000 1.382 131 H HN 0.341 nan 8.280 nan 0.000 0.580 132 S N 0.376 116.094 115.700 0.030 0.000 2.548 132 S HA 0.097 4.568 4.470 0.001 0.000 0.215 132 S C 0.794 175.386 174.600 -0.014 0.000 0.976 132 S CA -0.139 58.056 58.200 -0.010 0.000 0.908 132 S CB 0.270 63.442 63.200 -0.047 0.000 0.781 132 S HN 0.210 nan 8.310 nan 0.000 0.519 133 I N 3.236 123.796 120.570 -0.016 0.000 2.752 133 I HA -0.047 4.123 4.170 0.001 0.000 0.289 133 I C 0.679 176.803 176.117 0.013 0.000 1.197 133 I CA -0.171 61.131 61.300 0.004 0.000 1.432 133 I CB 0.197 38.208 38.000 0.018 0.000 1.359 133 I HN 0.104 nan 8.210 nan 0.000 0.571 134 N N 7.067 125.796 118.700 0.048 0.000 2.414 134 N HA -0.022 4.719 4.740 0.001 0.000 0.268 134 N C 0.631 176.211 175.510 0.118 0.000 1.286 134 N CA 0.206 53.296 53.050 0.068 0.000 0.896 134 N CB 0.590 39.124 38.487 0.079 0.000 1.093 134 N HN 0.526 nan 8.380 nan 0.000 0.480 135 I N 0.331 120.926 120.570 0.041 0.000 3.875 135 I HA 0.118 4.289 4.170 0.001 0.000 0.329 135 I C 1.225 177.474 176.117 0.221 0.000 1.295 135 I CA -0.224 61.078 61.300 0.004 0.000 1.129 135 I CB 0.122 37.997 38.000 -0.209 0.000 1.008 135 I HN 0.147 nan 8.210 nan 0.000 0.413 136 S N 2.056 117.863 115.700 0.179 0.000 2.399 136 S HA -0.069 4.402 4.470 0.001 0.000 0.231 136 S C 1.970 176.672 174.600 0.171 0.000 1.022 136 S CA 1.496 59.781 58.200 0.142 0.000 0.983 136 S CB -0.456 62.798 63.200 0.090 0.000 0.803 136 S HN 0.759 nan 8.310 nan 0.000 0.480 137 G N -0.061 108.870 108.800 0.218 0.000 2.920 137 G HA2 0.165 4.126 3.960 0.001 0.000 0.208 137 G HA3 0.165 4.126 3.960 0.001 0.000 0.208 137 G C 0.160 175.100 174.900 0.066 0.000 1.159 137 G CA -0.274 44.890 45.100 0.106 0.000 0.784 137 G HN 0.364 nan 8.290 nan 0.000 0.535 138 F N 0.837 120.804 119.950 0.028 0.000 2.375 138 F HA 0.398 4.926 4.527 0.001 0.000 0.333 138 F C 0.879 176.699 175.800 0.032 0.000 1.104 138 F CA -0.918 57.101 58.000 0.032 0.000 1.149 138 F CB 1.259 40.282 39.000 0.040 0.000 1.190 138 F HN -0.191 nan 8.300 nan 0.000 0.533 139 K N 0.530 121.027 120.400 0.163 0.000 2.219 139 K HA 0.092 4.413 4.320 0.001 0.000 0.258 139 K C 1.088 177.765 176.600 0.128 0.000 1.008 139 K CA 0.173 56.527 56.287 0.113 0.000 0.928 139 K CB 0.615 33.158 32.500 0.071 0.000 0.983 139 K HN 0.699 nan 8.250 nan 0.000 0.484 140 S N 0.956 116.713 115.700 0.094 0.000 2.419 140 S HA -0.191 4.279 4.470 0.001 0.000 0.233 140 S C 1.421 176.074 174.600 0.088 0.000 1.016 140 S CA 1.271 59.523 58.200 0.086 0.000 0.974 140 S CB -0.530 62.709 63.200 0.065 0.000 0.786 140 S HN 0.764 nan 8.310 nan 0.000 0.492 141 N N 2.237 120.990 118.700 0.087 0.000 2.443 141 N HA -0.085 4.655 4.740 0.001 0.000 0.184 141 N C 1.585 177.156 175.510 0.102 0.000 1.037 141 N CA 0.920 54.023 53.050 0.088 0.000 0.896 141 N CB -0.645 37.890 38.487 0.079 0.000 0.959 141 N HN 0.450 nan 8.380 nan 0.000 0.442 142 L N 0.873 122.168 121.223 0.121 0.000 2.291 142 L HA 0.046 4.387 4.340 0.001 0.000 0.214 142 L C 0.391 177.318 176.870 0.095 0.000 1.120 142 L CA 0.178 55.093 54.840 0.125 0.000 0.799 142 L CB 0.039 42.209 42.059 0.184 0.000 0.925 142 L HN -0.074 nan 8.230 nan 0.000 0.446 143 V N 1.946 121.915 119.914 0.092 0.000 2.446 143 V HA -0.017 4.104 4.120 0.001 0.000 0.276 143 V C 0.532 176.692 176.094 0.109 0.000 1.030 143 V CA -0.143 62.211 62.300 0.089 0.000 1.033 143 V CB 0.330 32.202 31.823 0.081 0.000 0.993 143 V HN 0.098 nan 8.190 nan 0.000 0.477 144 L N 4.296 125.594 121.223 0.125 0.000 2.380 144 L HA 0.285 4.625 4.340 0.001 0.000 0.273 144 L C 0.426 177.417 176.870 0.201 0.000 1.138 144 L CA -0.047 54.888 54.840 0.158 0.000 0.832 144 L CB 0.629 42.777 42.059 0.148 0.000 1.124 144 L HN 0.621 nan 8.230 nan 0.000 0.454 145 D N 2.478 122.999 120.400 0.202 0.000 2.485 145 D HA 0.038 4.679 4.640 0.001 0.000 0.221 145 D C 0.556 177.041 176.300 0.308 0.000 1.112 145 D CA -0.352 53.769 54.000 0.202 0.000 0.911 145 D CB 0.643 41.515 40.800 0.120 0.000 1.019 145 D HN 0.313 nan 8.370 nan 0.000 0.516 146 F N 3.979 124.057 119.950 0.213 0.000 2.146 146 F HA -0.004 4.524 4.527 0.001 0.000 0.298 146 F C 2.159 178.120 175.800 0.268 0.000 1.096 146 F CA 1.117 59.284 58.000 0.278 0.000 1.275 146 F CB -0.056 39.188 39.000 0.406 0.000 1.008 146 F HN 0.365 nan 8.300 nan 0.000 0.480 147 R N 0.070 120.622 120.500 0.087 0.000 2.096 147 R HA -0.248 4.093 4.340 0.001 0.000 0.240 147 R C 2.243 178.437 176.300 -0.177 0.000 1.139 147 R CA 1.988 57.869 56.100 -0.365 0.000 0.952 147 R CB -0.431 29.524 30.300 -0.574 0.000 0.854 147 R HN 0.209 nan 8.270 nan 0.000 0.436 148 E N 0.713 120.882 120.200 -0.051 0.000 2.085 148 E HA -0.207 4.144 4.350 0.001 0.000 0.194 148 E C 1.779 178.398 176.600 0.031 0.000 0.994 148 E CA 1.566 57.961 56.400 -0.009 0.000 0.801 148 E CB -0.054 29.665 29.700 0.032 0.000 0.743 148 E HN 0.155 nan 8.360 nan 0.000 0.453 149 K N 0.019 120.476 120.400 0.095 0.000 2.032 149 K HA -0.146 4.174 4.320 0.001 0.000 0.209 149 K C 1.945 178.598 176.600 0.089 0.000 1.048 149 K CA 1.497 57.874 56.287 0.149 0.000 0.927 149 K CB -0.162 32.511 32.500 0.287 0.000 0.712 149 K HN 0.197 nan 8.250 nan 0.000 0.441 150 I N 1.895 122.440 120.570 -0.041 0.000 2.252 150 I HA -0.239 3.932 4.170 0.001 0.000 0.245 150 I C 1.884 178.035 176.117 0.057 0.000 1.102 150 I CA 1.093 62.383 61.300 -0.016 0.000 1.385 150 I CB -1.421 36.445 38.000 -0.224 0.000 1.064 150 I HN 0.215 nan 8.210 nan 0.000 0.414 151 N N 0.977 119.655 118.700 -0.037 0.000 2.094 151 N HA -0.197 4.544 4.740 0.001 0.000 0.191 151 N C 1.772 177.251 175.510 -0.052 0.000 1.023 151 N CA 1.238 54.252 53.050 -0.060 0.000 0.857 151 N CB -0.168 38.272 38.487 -0.078 0.000 1.013 151 N HN 0.329 nan 8.380 nan 0.000 0.426 152 E N 1.013 121.208 120.200 -0.008 0.000 2.028 152 E HA -0.094 4.257 4.350 0.001 0.000 0.190 152 E C 1.399 177.990 176.600 -0.015 0.000 0.984 152 E CA 0.778 57.178 56.400 0.000 0.000 0.800 152 E CB -0.537 29.189 29.700 0.044 0.000 0.758 152 E HN 0.276 nan 8.360 nan 0.000 0.448 153 D N 0.789 121.211 120.400 0.036 0.000 2.149 153 D HA -0.185 4.455 4.640 0.001 0.000 0.194 153 D C 1.687 177.904 176.300 -0.137 0.000 1.001 153 D CA 1.031 55.053 54.000 0.037 0.000 0.849 153 D CB -0.420 40.536 40.800 0.261 0.000 0.939 153 D HN 0.090 nan 8.370 nan 0.000 0.449 154 N N 0.817 119.339 118.700 -0.296 0.000 2.084 154 N HA -0.161 4.580 4.740 0.001 0.000 0.190 154 N C 1.511 176.764 175.510 -0.430 0.000 1.030 154 N CA 1.094 53.678 53.050 -0.777 0.000 0.849 154 N CB -0.090 38.010 38.487 -0.645 0.000 1.012 154 N HN 0.112 nan 8.380 nan 0.000 0.423 155 K N 0.643 120.900 120.400 -0.238 0.000 2.032 155 K HA -0.129 4.192 4.320 0.001 0.000 0.209 155 K C 1.834 178.362 176.600 -0.120 0.000 1.048 155 K CA 1.344 57.542 56.287 -0.148 0.000 0.927 155 K CB -0.024 32.419 32.500 -0.095 0.000 0.712 155 K HN 0.234 nan 8.250 nan 0.000 0.441 156 K N 0.266 120.603 120.400 -0.106 0.000 2.097 156 K HA -0.080 4.241 4.320 0.001 0.000 0.205 156 K C 2.075 178.637 176.600 -0.064 0.000 1.050 156 K CA 0.918 57.161 56.287 -0.073 0.000 0.938 156 K CB -0.030 32.431 32.500 -0.066 0.000 0.718 156 K HN 0.158 nan 8.250 nan 0.000 0.442 157 I N 1.551 122.068 120.570 -0.088 0.000 2.315 157 I HA -0.200 3.971 4.170 0.001 0.000 0.248 157 I C 2.048 178.143 176.117 -0.037 0.000 1.117 157 I CA 1.205 62.488 61.300 -0.029 0.000 1.404 157 I CB -0.548 37.448 38.000 -0.007 0.000 1.071 157 I HN 0.108 nan 8.210 nan 0.000 0.419 158 K N 1.061 121.401 120.400 -0.101 0.000 2.026 158 K HA -0.194 4.127 4.320 0.001 0.000 0.208 158 K C 1.998 178.578 176.600 -0.033 0.000 1.048 158 K CA 1.190 57.435 56.287 -0.069 0.000 0.929 158 K CB -0.410 32.032 32.500 -0.096 0.000 0.713 158 K HN 0.260 nan 8.250 nan 0.000 0.439 159 K N 0.952 121.330 120.400 -0.037 0.000 1.969 159 K HA -0.106 4.214 4.320 0.001 0.000 0.216 159 K C 2.278 178.875 176.600 -0.004 0.000 1.048 159 K CA 1.402 57.676 56.287 -0.022 0.000 0.948 159 K CB -0.317 32.166 32.500 -0.029 0.000 0.726 159 K HN -0.031 nan 8.250 nan 0.000 0.442 160 L N 0.688 121.914 121.223 0.005 0.000 2.129 160 L HA -0.190 4.151 4.340 0.001 0.000 0.212 160 L C 1.790 178.702 176.870 0.069 0.000 1.087 160 L CA 1.007 55.869 54.840 0.036 0.000 0.757 160 L CB -0.171 41.930 42.059 0.070 0.000 0.896 160 L HN 0.308 nan 8.230 nan 0.000 0.434 161 L N -2.045 119.212 121.223 0.057 0.000 2.769 161 L HA 0.123 4.464 4.340 0.001 0.000 0.240 161 L C 2.092 178.987 176.870 0.042 0.000 1.163 161 L CA -0.237 54.642 54.840 0.064 0.000 0.962 161 L CB 0.202 42.305 42.059 0.073 0.000 1.258 161 L HN 0.053 nan 8.230 nan 0.000 0.513 162 S N 0.746 116.463 115.700 0.027 0.000 2.378 162 S HA -0.187 4.284 4.470 0.001 0.000 0.229 162 S C 1.899 176.511 174.600 0.020 0.000 1.052 162 S CA 1.645 59.855 58.200 0.016 0.000 1.084 162 S CB -0.025 63.179 63.200 0.007 0.000 0.950 162 S HN 0.419 nan 8.310 nan 0.000 0.440 163 R N 0.109 120.624 120.500 0.025 0.000 2.397 163 R HA 0.281 4.621 4.340 0.001 0.000 0.241 163 R C 1.294 177.612 176.300 0.030 0.000 0.914 163 R CA 0.144 56.258 56.100 0.023 0.000 1.071 163 R CB -0.066 30.245 30.300 0.019 0.000 1.116 163 R HN 0.336 nan 8.270 nan 0.000 0.524 164 E N 0.185 120.409 120.200 0.040 0.000 2.276 164 E HA 0.176 4.527 4.350 0.001 0.000 0.193 164 E C 0.417 177.030 176.600 0.020 0.000 0.983 164 E CA 0.329 56.752 56.400 0.039 0.000 0.861 164 E CB 0.611 30.347 29.700 0.061 0.000 0.817 164 E HN 0.141 nan 8.360 nan 0.000 0.485 165 L N 1.918 123.157 121.223 0.026 0.000 2.322 165 L HA 0.305 4.645 4.340 0.001 0.000 0.281 165 L C 0.369 177.258 176.870 0.032 0.000 1.014 165 L CA -0.620 54.236 54.840 0.027 0.000 0.815 165 L CB 1.719 43.802 42.059 0.040 0.000 1.247 165 L HN -0.250 nan 8.230 nan 0.000 0.421 166 K N 1.343 121.764 120.400 0.036 0.000 2.276 166 K HA 0.112 4.433 4.320 0.001 0.000 0.259 166 K C 1.181 177.815 176.600 0.056 0.000 1.001 166 K CA 0.202 56.515 56.287 0.043 0.000 0.927 166 K CB 0.846 33.380 32.500 0.056 0.000 0.969 166 K HN 0.816 nan 8.250 nan 0.000 0.490 167 G N 0.982 109.802 108.800 0.033 0.000 2.513 167 G HA2 -0.311 3.650 3.960 0.001 0.000 0.219 167 G HA3 -0.311 3.650 3.960 0.001 0.000 0.219 167 G C 1.252 176.187 174.900 0.057 0.000 1.160 167 G CA 1.174 46.283 45.100 0.016 0.000 0.767 167 G HN 0.777 nan 8.290 nan 0.000 0.571 168 H N 0.187 119.268 119.070 0.017 0.000 2.319 168 H HA 0.014 4.571 4.556 0.001 0.000 0.299 168 H C 1.860 177.205 175.328 0.027 0.000 1.092 168 H CA 0.830 56.890 56.048 0.020 0.000 1.302 168 H CB 0.100 29.870 29.762 0.013 0.000 1.373 168 H HN 0.413 nan 8.280 nan 0.000 0.497 172 K N 1.172 121.651 120.400 0.132 0.000 2.147 172 K HA -0.024 4.297 4.320 0.001 0.000 0.205 172 K C 1.775 178.495 176.600 0.199 0.000 1.049 172 K CA 1.563 57.934 56.287 0.139 0.000 0.936 172 K CB 0.093 32.652 32.500 0.098 0.000 0.722 172 K HN -0.028 nan 8.250 nan 0.000 0.446 173 V N 2.227 122.274 119.914 0.223 0.000 2.287 173 V HA -0.276 3.845 4.120 0.001 0.000 0.248 173 V C 1.677 177.943 176.094 0.287 0.000 1.053 173 V CA 1.962 64.448 62.300 0.310 0.000 1.027 173 V CB -0.409 31.609 31.823 0.326 0.000 0.646 173 V HN 0.314 nan 8.190 nan 0.000 0.447 174 D N -0.076 120.435 120.400 0.184 0.000 2.117 174 D HA -0.158 4.483 4.640 0.001 0.000 0.197 174 D C 1.905 178.296 176.300 0.151 0.000 0.987 174 D CA 1.423 55.504 54.000 0.135 0.000 0.829 174 D CB -0.334 40.512 40.800 0.078 0.000 0.961 174 D HN 0.442 nan 8.370 nan 0.000 0.460 175 D N 0.041 120.537 120.400 0.159 0.000 2.097 175 D HA -0.136 4.504 4.640 0.001 0.000 0.195 175 D C 1.864 178.269 176.300 0.175 0.000 0.989 175 D CA 0.356 54.443 54.000 0.145 0.000 0.827 175 D CB -0.532 40.353 40.800 0.142 0.000 0.966 175 D HN 0.147 nan 8.370 nan 0.000 0.456 176 F N 0.919 120.898 119.950 0.048 0.000 2.069 176 F HA -0.276 4.252 4.527 0.001 0.000 0.298 176 F C 2.202 177.952 175.800 -0.084 0.000 1.113 176 F CA 1.418 59.407 58.000 -0.019 0.000 1.214 176 F CB -0.844 38.129 39.000 -0.045 0.000 0.978 176 F HN -0.049 nan 8.300 nan 0.000 0.474 177 Y N 0.122 120.272 120.300 -0.251 0.000 2.181 177 Y HA -0.213 4.337 4.550 0.001 0.000 0.288 177 Y C 2.858 178.640 175.900 -0.196 0.000 1.146 177 Y CA 2.089 59.998 58.100 -0.319 0.000 1.164 177 Y CB -0.613 37.722 38.460 -0.208 0.000 0.982 177 Y HN 0.023 nan 8.280 nan 0.000 0.515 178 R N 0.367 120.900 120.500 0.055 0.000 2.073 178 R HA -0.184 4.156 4.340 0.001 0.000 0.234 178 R C 1.621 177.926 176.300 0.009 0.000 1.134 178 R CA 2.085 58.203 56.100 0.030 0.000 0.952 178 R CB -0.273 30.053 30.300 0.043 0.000 0.850 178 R HN 0.236 nan 8.270 nan 0.000 0.433 179 D N 0.320 120.720 120.400 -0.000 0.000 2.117 179 D HA -0.150 4.491 4.640 0.001 0.000 0.197 179 D C 1.850 178.163 176.300 0.021 0.000 0.987 179 D CA 1.209 55.223 54.000 0.023 0.000 0.829 179 D CB -0.099 40.739 40.800 0.065 0.000 0.961 179 D HN 0.320 nan 8.370 nan 0.000 0.460 180 I N 0.110 120.604 120.570 -0.127 0.000 2.226 180 I HA -0.227 3.944 4.170 0.001 0.000 0.245 180 I C 2.089 178.324 176.117 0.196 0.000 1.100 180 I CA 0.785 62.030 61.300 -0.091 0.000 1.374 180 I CB -0.057 37.622 38.000 -0.534 0.000 1.057 180 I HN -0.010 nan 8.210 nan 0.000 0.413 181 L N -0.138 121.145 121.223 0.100 0.000 2.418 181 L HA -0.099 4.242 4.340 0.001 0.000 0.218 181 L C 1.474 178.404 176.870 0.100 0.000 1.125 181 L CA 0.609 55.510 54.840 0.101 0.000 0.835 181 L CB -0.336 41.706 42.059 -0.027 0.000 0.953 181 L HN 0.158 nan 8.230 nan 0.000 0.454 182 D N -0.637 119.822 120.400 0.098 0.000 2.347 182 D HA -0.037 4.603 4.640 0.001 0.000 0.213 182 D C 0.586 176.950 176.300 0.107 0.000 0.985 182 D CA 0.545 54.590 54.000 0.075 0.000 0.879 182 D CB 0.014 40.845 40.800 0.052 0.000 0.919 182 D HN 0.048 nan 8.370 nan 0.000 0.526 183 N N 1.256 120.063 118.700 0.178 0.000 2.501 183 N HA 0.010 4.751 4.740 0.001 0.000 0.245 183 N C 0.622 176.166 175.510 0.056 0.000 0.974 183 N CA -0.067 53.020 53.050 0.063 0.000 0.941 183 N CB 1.058 39.536 38.487 -0.015 0.000 1.122 183 N HN -0.231 nan 8.380 nan 0.000 0.507 184 E N 2.632 122.857 120.200 0.041 0.000 2.347 184 E HA -0.074 4.277 4.350 0.001 0.000 0.196 184 E C 1.419 177.985 176.600 -0.056 0.000 1.008 184 E CA 0.156 56.623 56.400 0.112 0.000 0.852 184 E CB 0.155 29.897 29.700 0.069 0.000 0.783 184 E HN 0.642 nan 8.360 nan 0.000 0.505 185 I N 0.579 120.998 120.570 -0.252 0.000 2.315 185 I HA -0.303 3.868 4.170 0.001 0.000 0.251 185 I C 1.451 177.371 176.117 -0.327 0.000 1.125 185 I CA 1.194 62.308 61.300 -0.309 0.000 1.392 185 I CB -0.138 37.624 38.000 -0.397 0.000 1.065 185 I HN 0.043 nan 8.210 nan 0.000 0.424 186 Y N -1.169 118.963 120.300 -0.281 0.000 2.439 186 Y HA -0.058 4.493 4.550 0.001 0.000 0.292 186 Y C 1.716 177.375 175.900 -0.402 0.000 1.130 186 Y CA 0.885 58.698 58.100 -0.478 0.000 1.254 186 Y CB -0.709 37.224 38.460 -0.878 0.000 1.000 186 Y HN 0.149 nan 8.280 nan 0.000 0.554 187 F N -1.064 119.089 119.950 0.338 0.000 2.680 187 F HA 0.265 4.793 4.527 0.001 0.000 0.290 187 F C 1.047 176.747 175.800 -0.168 0.000 1.114 187 F CA -0.520 57.597 58.000 0.195 0.000 1.333 187 F CB 0.179 39.229 39.000 0.083 0.000 1.091 187 F HN -0.349 nan 8.300 nan 0.000 0.606 188 K N 2.093 122.499 120.400 0.010 0.000 2.290 188 K HA 0.273 4.593 4.320 0.001 0.000 0.250 188 K C -1.613 174.880 176.600 -0.178 0.000 1.092 188 K CA -0.269 55.925 56.287 -0.154 0.000 1.006 188 K CB -0.043 32.409 32.500 -0.080 0.000 1.549 188 K HN 0.242 nan 8.250 nan 0.000 0.436 189 Y N -0.091 120.099 120.300 -0.183 0.000 2.615 189 Y HA 0.380 4.931 4.550 0.001 0.000 0.341 189 Y C -1.486 174.227 175.900 -0.311 0.000 1.089 189 Y CA -1.692 56.266 58.100 -0.237 0.000 1.049 189 Y CB 0.349 38.763 38.460 -0.076 0.000 1.296 189 Y HN 0.082 nan 8.280 nan 0.000 0.470 190 Y N 2.571 123.008 120.300 0.228 0.000 2.452 190 Y HA 0.484 5.034 4.550 0.001 0.000 0.348 190 Y C -2.337 173.696 175.900 0.221 0.000 0.985 190 Y CA -2.366 55.817 58.100 0.138 0.000 1.214 190 Y CB 0.431 38.933 38.460 0.070 0.000 1.136 190 Y HN 0.331 nan 8.280 nan 0.000 0.523 191 P HA 0.324 nan 4.420 nan 0.000 0.277 191 P C -0.665 176.702 177.300 0.113 0.000 1.240 191 P CA -0.355 62.900 63.100 0.258 0.000 0.798 191 P CB 1.121 32.952 31.700 0.218 0.000 0.979 192 C N 1.197 120.510 119.300 0.023 0.000 3.090 192 C HA 0.448 4.909 4.460 0.001 0.000 0.305 192 C C -0.450 174.484 174.990 -0.093 0.000 1.292 192 C CA -0.526 58.468 59.018 -0.040 0.000 1.482 192 C CB 1.588 29.282 27.740 -0.075 0.000 1.897 192 C HN 0.542 nan 8.230 nan 0.000 0.469 193 L N 3.942 125.094 121.223 -0.119 0.000 2.410 193 L HA 0.561 4.901 4.340 0.001 0.000 0.273 193 L C -0.181 176.693 176.870 0.008 0.000 1.144 193 L CA 0.747 55.508 54.840 -0.132 0.000 0.863 193 L CB 0.047 41.986 42.059 -0.201 0.000 1.140 193 L HN 0.603 nan 8.230 nan 0.000 0.463 194 I N 0.612 121.182 120.570 0.001 0.000 2.892 194 I HA 0.377 4.547 4.170 0.001 0.000 0.306 194 I C 0.860 177.031 176.117 0.089 0.000 1.078 194 I CA -0.798 60.533 61.300 0.052 0.000 1.032 194 I CB 1.546 39.497 38.000 -0.081 0.000 1.229 194 I HN 0.636 nan 8.210 nan 0.000 0.435 195 H N 3.844 122.916 119.070 0.003 0.000 2.357 195 H HA -0.145 4.412 4.556 0.001 0.000 0.301 195 H C 1.056 176.358 175.328 -0.043 0.000 1.082 195 H CA 2.402 58.426 56.048 -0.039 0.000 1.342 195 H CB 0.253 29.980 29.762 -0.057 0.000 1.389 195 H HN 0.984 nan 8.280 nan 0.000 0.511 196 N N -0.059 118.709 118.700 0.113 0.000 2.965 196 N HA -0.223 4.518 4.740 0.001 0.000 0.232 196 N C -0.754 174.807 175.510 0.087 0.000 0.913 196 N CA 0.965 54.041 53.050 0.043 0.000 0.981 196 N CB -0.874 37.600 38.487 -0.022 0.000 1.077 196 N HN 0.431 nan 8.380 nan 0.000 0.589 197 D N -0.154 120.403 120.400 0.262 0.000 2.992 197 D HA 0.189 4.830 4.640 0.001 0.000 0.372 197 D C -1.321 175.172 176.300 0.322 0.000 1.374 197 D CA -0.373 53.746 54.000 0.198 0.000 0.769 197 D CB -0.304 40.475 40.800 -0.035 0.000 1.215 197 D HN 0.211 nan 8.370 nan 0.000 0.473 198 F N 2.195 122.194 119.950 0.082 0.000 2.405 198 F HA 0.466 4.994 4.527 0.001 0.000 0.358 198 F C 0.096 175.826 175.800 -0.117 0.000 1.151 198 F CA -0.201 57.679 58.000 -0.199 0.000 1.161 198 F CB 0.136 39.009 39.000 -0.212 0.000 1.245 198 F HN 0.051 nan 8.300 nan 0.000 0.545 199 S N 1.462 116.936 115.700 -0.376 0.000 2.636 199 S HA 0.261 4.731 4.470 0.001 0.000 0.268 199 S C 0.617 174.941 174.600 -0.461 0.000 1.159 199 S CA -0.239 57.740 58.200 -0.369 0.000 0.815 199 S CB 0.822 63.900 63.200 -0.203 0.000 1.130 199 S HN 0.521 nan 8.310 nan 0.000 0.471 200 S N 0.212 115.580 115.700 -0.553 0.000 2.387 200 S HA -0.207 4.264 4.470 0.001 0.000 0.230 200 S C 1.164 175.540 174.600 -0.373 0.000 1.035 200 S CA 1.993 59.915 58.200 -0.463 0.000 1.014 200 S CB -1.058 61.785 63.200 -0.596 0.000 0.836 200 S HN 0.774 nan 8.310 nan 0.000 0.466 201 D N 1.144 121.255 120.400 -0.481 0.000 2.350 201 D HA -0.045 4.595 4.640 0.001 0.000 0.216 201 D C 0.945 176.879 176.300 -0.610 0.000 0.968 201 D CA 0.836 54.508 54.000 -0.546 0.000 0.894 201 D CB -0.218 40.194 40.800 -0.646 0.000 0.909 201 D HN 0.767 nan 8.370 nan 0.000 0.520 202 H N -1.750 117.197 119.070 -0.204 0.000 2.674 202 H HA 0.369 4.926 4.556 0.001 0.000 0.274 202 H C -0.221 174.950 175.328 -0.262 0.000 1.121 202 H CA -0.295 55.638 56.048 -0.192 0.000 1.132 202 H CB 0.900 30.545 29.762 -0.196 0.000 1.606 202 H HN 0.025 nan 8.280 nan 0.000 0.558 203 I N 2.301 122.748 120.570 -0.205 0.000 2.354 203 I HA 0.193 4.364 4.170 0.001 0.000 0.286 203 I C -0.730 175.354 176.117 -0.055 0.000 1.007 203 I CA -0.387 60.800 61.300 -0.188 0.000 1.167 203 I CB 1.616 39.484 38.000 -0.220 0.000 1.320 203 I HN 0.030 nan 8.210 nan 0.000 0.458 204 L N 6.001 127.220 121.223 -0.008 0.000 2.343 204 L HA 0.511 4.852 4.340 0.001 0.000 0.275 204 L C -0.834 176.123 176.870 0.145 0.000 1.056 204 L CA -0.543 54.330 54.840 0.055 0.000 0.804 204 L CB 1.499 43.580 42.059 0.036 0.000 1.203 204 L HN 0.422 nan 8.230 nan 0.000 0.440 205 F N 1.588 121.513 119.950 -0.041 0.000 2.540 205 F HA 0.313 4.840 4.527 0.001 0.000 0.317 205 F C -0.376 175.410 175.800 -0.025 0.000 1.104 205 F CA -0.891 57.088 58.000 -0.035 0.000 0.913 205 F CB 1.721 40.695 39.000 -0.042 0.000 1.170 205 F HN 0.338 nan 8.300 nan 0.000 0.450 206 D N 3.181 123.225 120.400 -0.595 0.000 2.443 206 D HA 0.110 4.751 4.640 0.001 0.000 0.221 206 D C 1.001 176.989 176.300 -0.519 0.000 1.097 206 D CA -0.010 53.740 54.000 -0.416 0.000 0.865 206 D CB 1.258 41.858 40.800 -0.334 0.000 1.034 206 D HN 0.698 nan 8.370 nan 0.000 0.511 207 T N 0.330 114.798 114.554 -0.144 0.000 3.155 207 T HA -0.099 4.252 4.350 0.001 0.000 0.264 207 T C 1.256 175.940 174.700 -0.027 0.000 1.160 207 T CA 0.740 62.854 62.100 0.024 0.000 1.075 207 T CB 0.202 69.160 68.868 0.150 0.000 0.921 207 T HN 0.499 nan 8.240 nan 0.000 0.533 208 E N 1.178 121.327 120.200 -0.085 0.000 2.099 208 E HA 0.045 4.396 4.350 0.001 0.000 0.191 208 E C 1.959 178.512 176.600 -0.079 0.000 0.962 208 E CA 0.271 56.637 56.400 -0.058 0.000 0.826 208 E CB 0.160 29.828 29.700 -0.052 0.000 0.788 208 E HN 0.448 nan 8.360 nan 0.000 0.461 209 K N 0.314 120.632 120.400 -0.136 0.000 2.418 209 K HA 0.047 4.368 4.320 0.001 0.000 0.195 209 K C 0.121 176.616 176.600 -0.175 0.000 1.035 209 K CA 0.306 56.509 56.287 -0.140 0.000 1.003 209 K CB 0.139 32.548 32.500 -0.153 0.000 0.793 209 K HN 0.049 nan 8.250 nan 0.000 0.494 210 N N 1.702 120.237 118.700 -0.276 0.000 2.738 210 N HA -0.125 4.616 4.740 0.001 0.000 0.249 210 N C -1.244 174.060 175.510 -0.345 0.000 1.047 210 N CA 1.552 54.465 53.050 -0.229 0.000 0.707 210 N CB -1.343 37.205 38.487 0.102 0.000 0.937 210 N HN 0.515 nan 8.380 nan 0.000 0.545 211 T N -3.185 110.870 114.554 -0.831 0.000 2.900 211 T HA 0.644 4.994 4.350 0.001 0.000 0.303 211 T C 0.379 174.738 174.700 -0.568 0.000 1.142 211 T CA -0.915 60.922 62.100 -0.438 0.000 1.007 211 T CB 1.696 70.453 68.868 -0.185 0.000 1.156 211 T HN 0.132 nan 8.240 nan 0.000 0.490 212 I N 1.944 122.478 120.570 -0.060 0.000 2.741 212 I HA 0.101 4.272 4.170 0.001 0.000 0.288 212 I C 1.455 177.542 176.117 -0.050 0.000 1.192 212 I CA -0.240 61.093 61.300 0.057 0.000 1.426 212 I CB 0.385 38.469 38.000 0.141 0.000 1.367 212 I HN 1.029 nan 8.210 nan 0.000 0.563 213 C N 2.938 122.207 119.300 -0.051 0.000 3.255 213 C HA 0.737 5.197 4.460 0.001 0.000 0.282 213 C C 0.528 175.513 174.990 -0.007 0.000 1.441 213 C CA -0.170 58.821 59.018 -0.046 0.000 1.785 213 C CB -0.923 26.768 27.740 -0.082 0.000 2.583 213 C HN 0.928 nan 8.230 nan 0.000 0.615 214 G N 0.663 109.458 108.800 -0.007 0.000 2.411 214 G HA2 0.506 4.466 3.960 0.001 0.000 0.295 214 G HA3 0.506 4.466 3.960 0.001 0.000 0.295 214 G C -1.736 173.135 174.900 -0.047 0.000 1.542 214 G CA -0.413 44.688 45.100 0.002 0.000 0.814 214 G HN 0.087 nan 8.290 nan 0.000 0.557 215 I N 1.350 121.903 120.570 -0.030 0.000 2.474 215 I HA 0.626 4.797 4.170 0.001 0.000 0.294 215 I C 0.337 176.600 176.117 0.244 0.000 1.005 215 I CA -0.799 60.474 61.300 -0.045 0.000 1.113 215 I CB 1.196 39.008 38.000 -0.313 0.000 1.289 215 I HN 0.725 nan 8.210 nan 0.000 0.436 216 I N 1.185 121.866 120.570 0.186 0.000 3.239 216 I HA 0.658 4.829 4.170 0.001 0.000 0.314 216 I C -1.088 175.143 176.117 0.191 0.000 1.126 216 I CA -0.805 60.659 61.300 0.273 0.000 0.973 216 I CB 2.191 40.283 38.000 0.153 0.000 1.252 216 I HN 0.385 nan 8.210 nan 0.000 0.463 217 D N 1.496 121.988 120.400 0.154 0.000 3.241 217 D HA -0.184 4.457 4.640 0.001 0.000 0.248 217 D C -0.563 175.593 176.300 -0.240 0.000 1.093 217 D CA 0.915 54.882 54.000 -0.056 0.000 0.940 217 D CB -1.235 39.463 40.800 -0.169 0.000 0.980 217 D HN 0.604 nan 8.370 nan 0.000 0.421 218 F N -0.297 119.524 119.950 -0.215 0.000 2.645 218 F HA 0.287 4.815 4.527 0.001 0.000 0.300 218 F C 2.276 177.959 175.800 -0.195 0.000 1.115 218 F CA 0.101 57.934 58.000 -0.278 0.000 1.355 218 F CB 0.723 39.658 39.000 -0.109 0.000 1.026 218 F HN 0.331 nan 8.300 nan 0.000 0.536 219 G N -0.556 108.221 108.800 -0.038 0.000 2.471 219 G HA2 -0.182 3.779 3.960 0.001 0.000 0.219 219 G HA3 -0.182 3.779 3.960 0.001 0.000 0.219 219 G C 1.228 176.123 174.900 -0.009 0.000 1.125 219 G CA 0.638 45.746 45.100 0.012 0.000 0.775 219 G HN 0.175 nan 8.290 nan 0.000 0.548 220 D N 0.514 120.860 120.400 -0.089 0.000 2.339 220 D HA 0.268 4.909 4.640 0.001 0.000 0.217 220 D C 1.615 177.886 176.300 -0.047 0.000 1.050 220 D CA 0.138 54.104 54.000 -0.056 0.000 0.856 220 D CB 0.288 41.045 40.800 -0.071 0.000 0.922 220 D HN 0.294 nan 8.370 nan 0.000 0.518 221 A N 0.615 123.400 122.820 -0.057 0.000 2.520 221 A HA 0.489 4.810 4.320 0.001 0.000 0.235 221 A C 0.464 178.078 177.584 0.049 0.000 1.065 221 A CA 0.595 52.632 52.037 0.001 0.000 0.764 221 A CB 0.328 19.403 19.000 0.125 0.000 1.002 221 A HN 0.214 nan 8.150 nan 0.000 0.502 222 A N 1.090 123.928 122.820 0.031 0.000 2.511 222 A HA 0.617 4.938 4.320 0.001 0.000 0.293 222 A C -1.026 176.545 177.584 -0.021 0.000 1.098 222 A CA -0.607 51.448 52.037 0.030 0.000 0.643 222 A CB 0.250 19.276 19.000 0.044 0.000 1.302 222 A HN 0.806 nan 8.150 nan 0.000 0.446 223 I N 1.296 121.853 120.570 -0.021 0.000 2.315 223 I HA 0.599 4.770 4.170 0.001 0.000 0.291 223 I C 0.501 176.631 176.117 0.021 0.000 1.006 223 I CA 0.176 61.448 61.300 -0.047 0.000 1.265 223 I CB 1.362 39.322 38.000 -0.066 0.000 1.387 223 I HN 0.704 nan 8.210 nan 0.000 0.475 224 S N 3.973 119.677 115.700 0.006 0.000 2.761 224 S HA 0.157 4.628 4.470 0.001 0.000 0.290 224 S C -1.869 172.646 174.600 -0.140 0.000 1.222 224 S CA -0.674 57.533 58.200 0.012 0.000 0.954 224 S CB 1.137 64.293 63.200 -0.074 0.000 1.281 224 S HN 0.625 nan 8.310 nan 0.000 0.527 225 D N 1.970 122.039 120.400 -0.551 0.000 2.339 225 D HA 0.342 4.982 4.640 0.001 0.000 0.256 225 D C -1.382 174.656 176.300 -0.437 0.000 1.214 225 D CA -1.902 51.580 54.000 -0.865 0.000 0.877 225 D CB 1.540 41.514 40.800 -1.377 0.000 1.111 225 D HN 0.175 nan 8.370 nan 0.000 0.478 226 P HA -0.124 nan 4.420 nan 0.000 0.221 226 P C 0.486 177.694 177.300 -0.154 0.000 1.145 226 P CA 0.709 63.517 63.100 -0.486 0.000 0.795 226 P CB 0.460 31.904 31.700 -0.427 0.000 0.775 227 D N -0.436 119.956 120.400 -0.012 0.000 2.310 227 D HA -0.095 4.546 4.640 0.001 0.000 0.212 227 D C 1.536 177.896 176.300 0.099 0.000 0.965 227 D CA 0.607 54.721 54.000 0.190 0.000 0.879 227 D CB -0.621 40.242 40.800 0.105 0.000 0.921 227 D HN 0.127 nan 8.370 nan 0.000 0.510 228 N N 1.003 119.654 118.700 -0.082 0.000 2.289 228 N HA -0.119 4.622 4.740 0.001 0.000 0.184 228 N C 1.060 176.545 175.510 -0.040 0.000 1.016 228 N CA 0.751 53.751 53.050 -0.083 0.000 0.872 228 N CB -0.150 38.234 38.487 -0.172 0.000 0.973 228 N HN 0.182 nan 8.380 nan 0.000 0.433 229 D N -0.749 119.576 120.400 -0.125 0.000 2.347 229 D HA 0.007 4.648 4.640 0.001 0.000 0.215 229 D C 1.154 177.298 176.300 -0.260 0.000 0.976 229 D CA 0.378 54.255 54.000 -0.204 0.000 0.884 229 D CB -0.043 40.531 40.800 -0.377 0.000 0.915 229 D HN 0.276 nan 8.370 nan 0.000 0.526 230 F N -0.099 119.857 119.950 0.010 0.000 2.374 230 F HA 0.056 4.583 4.527 0.001 0.000 0.291 230 F C 2.116 177.921 175.800 0.009 0.000 1.084 230 F CA -0.059 57.941 58.000 -0.001 0.000 1.413 230 F CB -0.029 38.906 39.000 -0.109 0.000 1.099 230 F HN -0.104 nan 8.300 nan 0.000 0.534 231 I N 0.356 121.041 120.570 0.192 0.000 2.394 231 I HA -0.197 3.974 4.170 0.001 0.000 0.251 231 I C 2.535 178.741 176.117 0.148 0.000 1.136 231 I CA 1.377 62.786 61.300 0.182 0.000 1.425 231 I CB -1.592 36.520 38.000 0.187 0.000 1.079 231 I HN 0.140 nan 8.210 nan 0.000 0.425 232 S N 0.070 115.829 115.700 0.098 0.000 2.447 232 S HA -0.002 4.468 4.470 0.001 0.000 0.233 232 S C 1.172 175.777 174.600 0.008 0.000 1.006 232 S CA 0.223 58.452 58.200 0.048 0.000 0.957 232 S CB -0.637 62.602 63.200 0.064 0.000 0.773 232 S HN 0.272 nan 8.310 nan 0.000 0.507 236 D N 2.471 122.899 120.400 0.048 0.000 2.149 236 D HA -0.136 4.505 4.640 0.001 0.000 0.201 236 D C 0.912 177.217 176.300 0.009 0.000 0.972 236 D CA 2.045 56.059 54.000 0.023 0.000 0.835 236 D CB 0.316 41.135 40.800 0.031 0.000 0.966 236 D HN 0.673 nan 8.370 nan 0.000 0.476 237 D N 1.009 121.420 120.400 0.018 0.000 2.722 237 D HA -0.255 4.386 4.640 0.001 0.000 0.252 237 D C 1.569 177.851 176.300 -0.030 0.000 1.234 237 D CA 1.458 55.459 54.000 0.001 0.000 1.061 237 D CB -0.445 40.362 40.800 0.011 0.000 1.558 237 D HN 0.159 nan 8.370 nan 0.000 0.555 238 E N -0.471 119.694 120.200 -0.059 0.000 2.489 238 E HA 0.036 4.386 4.350 0.001 0.000 0.204 238 E C 0.353 176.858 176.600 -0.158 0.000 1.006 238 E CA -0.162 56.181 56.400 -0.096 0.000 0.936 238 E CB 0.463 30.102 29.700 -0.101 0.000 1.002 238 E HN 0.261 nan 8.360 nan 0.000 0.488 239 E N -0.715 119.383 120.200 -0.171 0.000 2.762 239 E HA 0.205 4.555 4.350 0.001 0.000 0.193 239 E C -0.620 175.877 176.600 -0.171 0.000 0.700 239 E CA -0.606 55.611 56.400 -0.305 0.000 1.196 239 E CB -0.040 29.468 29.700 -0.320 0.000 1.804 239 E HN -0.052 nan 8.360 nan 0.000 0.381 240 Y N 0.184 120.445 120.300 -0.064 0.000 2.298 240 Y HA 0.444 4.995 4.550 0.001 0.000 0.329 240 Y C 1.213 177.106 175.900 -0.011 0.000 1.293 240 Y CA -0.342 57.727 58.100 -0.051 0.000 1.388 240 Y CB 0.038 38.528 38.460 0.050 0.000 1.309 240 Y HN 0.400 nan 8.280 nan 0.000 0.544 244 F N 2.481 122.407 119.950 -0.040 0.000 2.126 244 F HA -0.081 4.447 4.527 0.001 0.000 0.299 244 F C 1.906 177.696 175.800 -0.017 0.000 1.096 244 F CA 2.066 60.035 58.000 -0.052 0.000 1.255 244 F CB -0.019 38.912 39.000 -0.115 0.000 0.997 244 F HN 0.047 nan 8.300 nan 0.000 0.479 245 V N -0.798 119.127 119.914 0.017 0.000 2.548 245 V HA -0.233 3.888 4.120 0.001 0.000 0.249 245 V C 2.384 178.405 176.094 -0.121 0.000 1.055 245 V CA 1.831 64.109 62.300 -0.035 0.000 1.065 245 V CB -0.813 31.052 31.823 0.071 0.000 0.681 245 V HN 0.318 nan 8.190 nan 0.000 0.462 246 S N -0.240 115.387 115.700 -0.122 0.000 2.383 246 S HA -0.226 4.244 4.470 0.001 0.000 0.229 246 S C 1.976 176.473 174.600 -0.172 0.000 1.030 246 S CA 1.463 59.574 58.200 -0.148 0.000 1.002 246 S CB -0.247 62.887 63.200 -0.111 0.000 0.829 246 S HN 0.614 nan 8.310 nan 0.000 0.467 247 K N 0.778 121.059 120.400 -0.197 0.000 2.057 247 K HA -0.004 4.317 4.320 0.001 0.000 0.207 247 K C 1.977 178.469 176.600 -0.180 0.000 1.049 247 K CA 1.180 57.335 56.287 -0.220 0.000 0.931 247 K CB -0.360 32.020 32.500 -0.201 0.000 0.714 247 K HN 0.349 nan 8.250 nan 0.000 0.440 248 I N 1.292 121.748 120.570 -0.189 0.000 2.113 248 I HA -0.315 3.856 4.170 0.001 0.000 0.238 248 I C 2.295 178.462 176.117 0.084 0.000 1.070 248 I CA 1.278 62.580 61.300 0.004 0.000 1.332 248 I CB -0.433 37.591 38.000 0.041 0.000 1.044 248 I HN 0.096 nan 8.210 nan 0.000 0.402 249 L N 0.589 121.757 121.223 -0.091 0.000 2.051 249 L HA -0.304 4.037 4.340 0.001 0.000 0.214 249 L C 2.103 178.944 176.870 -0.048 0.000 1.076 249 L CA 2.070 56.754 54.840 -0.260 0.000 0.758 249 L CB -0.776 41.021 42.059 -0.437 0.000 0.890 249 L HN 0.365 nan 8.230 nan 0.000 0.433 250 N N -2.140 116.501 118.700 -0.098 0.000 2.300 250 N HA -0.131 4.610 4.740 0.001 0.000 0.179 250 N C 1.782 177.247 175.510 -0.076 0.000 1.016 250 N CA 0.464 53.449 53.050 -0.107 0.000 0.876 250 N CB 0.008 38.379 38.487 -0.194 0.000 0.979 250 N HN 0.321 nan 8.380 nan 0.000 0.432 251 H N -1.126 117.979 119.070 0.058 0.000 2.462 251 H HA -0.070 4.486 4.556 0.001 0.000 0.292 251 H C 1.192 176.606 175.328 0.144 0.000 1.049 251 H CA 0.830 56.924 56.048 0.077 0.000 1.334 251 H CB -0.099 29.700 29.762 0.061 0.000 1.404 251 H HN 0.388 nan 8.280 nan 0.000 0.544 252 Y N 1.521 121.913 120.300 0.153 0.000 2.519 252 Y HA -0.008 4.542 4.550 0.001 0.000 0.287 252 Y C 0.455 176.406 175.900 0.083 0.000 1.128 252 Y CA 0.443 58.632 58.100 0.148 0.000 1.282 252 Y CB 0.461 39.068 38.460 0.244 0.000 1.027 252 Y HN -0.171 nan 8.280 nan 0.000 0.551 253 K N 1.177 121.688 120.400 0.184 0.000 3.218 253 K HA -0.268 4.052 4.320 0.001 0.000 0.276 253 K C -0.697 175.972 176.600 0.115 0.000 1.173 253 K CA 0.786 57.118 56.287 0.074 0.000 0.812 253 K CB -2.682 29.808 32.500 -0.016 0.000 1.275 253 K HN 0.562 nan 8.250 nan 0.000 0.504 254 H N 1.797 120.955 119.070 0.145 0.000 2.928 254 H HA 0.059 4.616 4.556 0.001 0.000 0.338 254 H C 0.976 176.309 175.328 0.009 0.000 1.047 254 H CA 0.643 56.754 56.048 0.105 0.000 1.435 254 H CB 0.872 30.590 29.762 -0.074 0.000 1.428 254 H HN -0.056 nan 8.280 nan 0.000 0.590 255 K N 2.897 123.347 120.400 0.083 0.000 2.358 255 K HA 0.049 4.369 4.320 0.001 0.000 0.197 255 K C -0.123 176.567 176.600 0.150 0.000 1.025 255 K CA 0.189 56.525 56.287 0.081 0.000 1.104 255 K CB 0.554 33.052 32.500 -0.003 0.000 0.855 255 K HN 0.499 nan 8.250 nan 0.000 0.531 256 D N 0.333 120.960 120.400 0.379 0.000 2.978 256 D HA 0.210 4.851 4.640 0.001 0.000 0.268 256 D C 0.771 177.128 176.300 0.095 0.000 1.252 256 D CA -0.127 54.005 54.000 0.220 0.000 0.771 256 D CB -0.148 40.762 40.800 0.184 0.000 1.361 256 D HN -0.141 nan 8.370 nan 0.000 0.558 257 I N 0.951 121.492 120.570 -0.049 0.000 2.286 257 I HA -0.100 4.071 4.170 0.001 0.000 0.248 257 I C -0.756 175.282 176.117 -0.131 0.000 1.115 257 I CA 0.819 61.986 61.300 -0.222 0.000 1.392 257 I CB -0.729 37.154 38.000 -0.196 0.000 1.065 257 I HN 0.222 nan 8.210 nan 0.000 0.418 258 P HA -0.097 nan 4.420 nan 0.000 0.218 258 P C 1.634 178.927 177.300 -0.011 0.000 1.149 258 P CA 1.335 64.420 63.100 -0.025 0.000 0.817 258 P CB -0.063 31.633 31.700 -0.007 0.000 0.785 259 T N -0.609 113.944 114.554 -0.003 0.000 2.708 259 T HA -0.116 4.234 4.350 0.001 0.000 0.266 259 T C 1.829 176.534 174.700 0.007 0.000 1.037 259 T CA 1.345 63.451 62.100 0.010 0.000 1.146 259 T CB -1.081 67.815 68.868 0.046 0.000 0.865 259 T HN -0.125 nan 8.240 nan 0.000 0.435 260 V N 1.729 121.608 119.914 -0.059 0.000 2.282 260 V HA -0.188 3.933 4.120 0.001 0.000 0.249 260 V C 2.488 178.596 176.094 0.024 0.000 1.057 260 V CA 1.674 63.927 62.300 -0.078 0.000 1.032 260 V CB -0.758 30.884 31.823 -0.302 0.000 0.645 260 V HN 0.455 nan 8.190 nan 0.000 0.447 261 L N -0.373 120.858 121.223 0.014 0.000 2.093 261 L HA -0.178 4.162 4.340 0.001 0.000 0.208 261 L C 2.575 179.550 176.870 0.176 0.000 1.085 261 L CA 1.821 56.725 54.840 0.107 0.000 0.755 261 L CB -0.593 41.496 42.059 0.051 0.000 0.904 261 L HN 0.429 nan 8.230 nan 0.000 0.435 262 E N 0.812 121.083 120.200 0.117 0.000 2.077 262 E HA -0.245 4.105 4.350 0.001 0.000 0.193 262 E C 2.111 178.844 176.600 0.222 0.000 0.989 262 E CA 1.290 57.774 56.400 0.139 0.000 0.800 262 E CB 0.160 29.903 29.700 0.072 0.000 0.746 262 E HN 0.376 nan 8.360 nan 0.000 0.452 263 K N -0.392 120.135 120.400 0.212 0.000 2.148 263 K HA -0.130 4.191 4.320 0.001 0.000 0.204 263 K C 1.046 177.756 176.600 0.184 0.000 1.050 263 K CA 0.525 56.962 56.287 0.249 0.000 0.942 263 K CB -0.270 32.330 32.500 0.167 0.000 0.724 263 K HN 0.147 nan 8.250 nan 0.000 0.446 268 E N 1.487 121.628 120.200 -0.099 0.000 2.106 268 E HA 0.032 4.383 4.350 0.001 0.000 0.192 268 E C 1.195 177.816 176.600 0.035 0.000 0.984 268 E CA 1.562 57.898 56.400 -0.108 0.000 0.806 268 E CB 0.216 29.689 29.700 -0.379 0.000 0.750 268 E HN 0.349 nan 8.360 nan 0.000 0.458 269 K N -0.901 119.518 120.400 0.032 0.000 2.057 269 K HA -0.155 4.165 4.320 0.001 0.000 0.206 269 K C 1.966 178.662 176.600 0.160 0.000 1.050 269 K CA 1.163 57.440 56.287 -0.017 0.000 0.935 269 K CB -0.270 32.120 32.500 -0.182 0.000 0.715 269 K HN 0.201 nan 8.250 nan 0.000 0.439 270 Y N -0.342 120.126 120.300 0.280 0.000 2.421 270 Y HA -0.227 4.324 4.550 0.001 0.000 0.292 270 Y C 1.898 178.053 175.900 0.424 0.000 1.136 270 Y CA 0.890 59.268 58.100 0.463 0.000 1.255 270 Y CB -0.067 38.593 38.460 0.334 0.000 0.991 270 Y HN 0.186 nan 8.280 nan 0.000 0.552 271 W N 0.573 121.956 121.300 0.139 0.000 2.363 271 W HA -0.171 4.490 4.660 0.001 0.000 0.296 271 W C 2.459 178.935 176.519 -0.071 0.000 1.212 271 W CA 1.912 59.301 57.345 0.073 0.000 1.260 271 W CB -0.700 28.793 29.460 0.054 0.000 1.131 271 W HN -0.042 nan 8.180 nan 0.000 0.530 272 S N 0.298 115.879 115.700 -0.197 0.000 2.374 272 S HA -0.265 4.206 4.470 0.001 0.000 0.227 272 S C 1.665 175.887 174.600 -0.630 0.000 1.037 272 S CA 1.896 59.788 58.200 -0.514 0.000 1.024 272 S CB -1.037 61.796 63.200 -0.612 0.000 0.861 272 S HN 0.225 nan 8.310 nan 0.000 0.456 273 F N 1.883 121.621 119.950 -0.353 0.000 2.186 273 F HA -0.013 4.515 4.527 0.001 0.000 0.299 273 F C 2.575 178.153 175.800 -0.370 0.000 1.090 273 F CA 0.706 58.483 58.000 -0.372 0.000 1.307 273 F CB -0.547 38.153 39.000 -0.501 0.000 1.019 273 F HN 0.136 nan 8.300 nan 0.000 0.489 274 E N 0.811 120.896 120.200 -0.191 0.000 2.077 274 E HA -0.207 4.144 4.350 0.001 0.000 0.193 274 E C 2.048 178.514 176.600 -0.224 0.000 0.989 274 E CA 1.168 57.496 56.400 -0.120 0.000 0.800 274 E CB -0.392 29.451 29.700 0.238 0.000 0.746 274 E HN 0.449 nan 8.360 nan 0.000 0.452 275 K N 0.439 120.598 120.400 -0.401 0.000 2.103 275 K HA -0.128 4.193 4.320 0.001 0.000 0.207 275 K C 2.185 178.660 176.600 -0.207 0.000 1.048 275 K CA 1.011 57.064 56.287 -0.390 0.000 0.930 275 K CB -0.055 32.071 32.500 -0.624 0.000 0.716 275 K HN 0.075 nan 8.250 nan 0.000 0.444 276 I N 0.982 121.424 120.570 -0.214 0.000 2.163 276 I HA -0.235 3.936 4.170 0.001 0.000 0.240 276 I C 2.252 178.358 176.117 -0.019 0.000 1.081 276 I CA 1.584 62.847 61.300 -0.061 0.000 1.353 276 I CB -0.857 37.100 38.000 -0.072 0.000 1.054 276 I HN 0.142 nan 8.210 nan 0.000 0.407 277 I N -0.601 119.852 120.570 -0.195 0.000 2.315 277 I HA -0.300 3.871 4.170 0.001 0.000 0.248 277 I C 2.156 178.063 176.117 -0.349 0.000 1.117 277 I CA 1.614 62.717 61.300 -0.329 0.000 1.404 277 I CB -0.341 37.315 38.000 -0.573 0.000 1.071 277 I HN 0.169 nan 8.210 nan 0.000 0.419 278 Y N -0.541 119.652 120.300 -0.179 0.000 2.458 278 Y HA 0.205 4.755 4.550 0.001 0.000 0.254 278 Y C 2.459 178.319 175.900 -0.068 0.000 1.120 278 Y CA -0.000 57.891 58.100 -0.349 0.000 1.282 278 Y CB 0.017 38.268 38.460 -0.349 0.000 1.109 278 Y HN 0.067 nan 8.280 nan 0.000 0.526 279 G N 0.423 109.303 108.800 0.134 0.000 2.421 279 G HA2 -0.140 3.821 3.960 0.001 0.000 0.217 279 G HA3 -0.140 3.821 3.960 0.001 0.000 0.217 279 G C 1.720 176.712 174.900 0.152 0.000 1.143 279 G CA 0.625 45.844 45.100 0.198 0.000 0.784 279 G HN 0.099 nan 8.290 nan 0.000 0.541 280 K N 0.088 120.527 120.400 0.063 0.000 2.057 280 K HA 0.138 4.458 4.320 0.001 0.000 0.209 280 K C 2.780 179.383 176.600 0.006 0.000 1.028 280 K CA 1.095 57.359 56.287 -0.038 0.000 0.950 280 K CB -0.838 31.583 32.500 -0.133 0.000 0.784 280 K HN 0.310 nan 8.250 nan 0.000 0.448 281 E N 0.812 121.009 120.200 -0.005 0.000 2.331 281 E HA -0.181 4.169 4.350 0.001 0.000 0.199 281 E C 1.768 178.489 176.600 0.201 0.000 1.008 281 E CA 1.303 57.727 56.400 0.040 0.000 0.843 281 E CB -0.625 29.073 29.700 -0.003 0.000 0.761 281 E HN 0.275 nan 8.360 nan 0.000 0.507 282 Y N -1.153 119.215 120.300 0.113 0.000 2.262 282 Y HA 0.394 4.945 4.550 0.001 0.000 0.295 282 Y C 2.489 178.347 175.900 -0.069 0.000 1.121 282 Y CA 0.607 58.725 58.100 0.030 0.000 1.144 282 Y CB 0.430 38.951 38.460 0.100 0.000 1.043 282 Y HN 0.418 nan 8.280 nan 0.000 0.528 283 G N -2.975 105.893 108.800 0.114 0.000 2.425 283 G HA2 -0.180 3.781 3.960 0.001 0.000 0.177 283 G HA3 -0.180 3.781 3.960 0.001 0.000 0.177 283 G C -0.118 174.746 174.900 -0.060 0.000 0.999 283 G CA -0.590 44.489 45.100 -0.034 0.000 0.723 283 G HN 0.146 nan 8.290 nan 0.000 0.491 287 W N 1.602 122.940 121.300 0.063 0.000 2.380 287 W HA -0.137 4.524 4.660 0.001 0.000 0.317 287 W C 2.136 178.632 176.519 -0.038 0.000 1.196 287 W CA 1.747 59.078 57.345 -0.023 0.000 1.307 287 W CB -1.662 27.809 29.460 0.019 0.000 1.157 287 W HN 0.115 nan 8.180 nan 0.000 0.483 288 Y N 1.737 122.005 120.300 -0.053 0.000 2.102 288 Y HA -0.267 4.284 4.550 0.001 0.000 0.280 288 Y C 2.565 178.409 175.900 -0.092 0.000 1.178 288 Y CA 2.910 60.964 58.100 -0.076 0.000 1.146 288 Y CB -0.954 37.483 38.460 -0.037 0.000 0.968 288 Y HN 0.290 nan 8.280 nan 0.000 0.504 289 E N 0.356 120.497 120.200 -0.098 0.000 2.051 289 E HA -0.189 4.162 4.350 0.001 0.000 0.192 289 E C 2.173 178.624 176.600 -0.248 0.000 0.991 289 E CA 1.890 58.177 56.400 -0.189 0.000 0.799 289 E CB -0.273 29.424 29.700 -0.005 0.000 0.748 289 E HN 0.654 nan 8.360 nan 0.000 0.449 290 E N -1.141 118.943 120.200 -0.193 0.000 2.285 290 E HA -0.043 4.307 4.350 0.001 0.000 0.194 290 E C 1.847 178.285 176.600 -0.270 0.000 0.997 290 E CA 0.523 56.805 56.400 -0.197 0.000 0.845 290 E CB -0.102 29.514 29.700 -0.141 0.000 0.782 290 E HN 0.373 nan 8.360 nan 0.000 0.491 291 G N 1.583 110.176 108.800 -0.345 0.000 2.480 291 G HA2 -0.282 3.678 3.960 0.001 0.000 0.216 291 G HA3 -0.282 3.678 3.960 0.001 0.000 0.216 291 G C 1.459 176.100 174.900 -0.432 0.000 1.200 291 G CA 0.662 45.510 45.100 -0.421 0.000 0.782 291 G HN 0.208 nan 8.290 nan 0.000 0.554 292 L N 1.455 122.390 121.223 -0.480 0.000 2.013 292 L HA -0.141 4.199 4.340 0.001 0.000 0.212 292 L C 2.309 179.000 176.870 -0.298 0.000 1.073 292 L CA 2.340 56.919 54.840 -0.434 0.000 0.753 292 L CB -1.090 40.627 42.059 -0.571 0.000 0.890 292 L HN 0.362 nan 8.230 nan 0.000 0.432 293 N N 0.125 118.669 118.700 -0.260 0.000 2.005 293 N HA -0.289 4.452 4.740 0.001 0.000 0.199 293 N C 1.631 177.030 175.510 -0.184 0.000 1.054 293 N CA 2.433 55.371 53.050 -0.186 0.000 0.864 293 N CB -0.205 38.189 38.487 -0.156 0.000 1.063 293 N HN 0.693 nan 8.380 nan 0.000 0.428 294 E N 0.486 120.561 120.200 -0.208 0.000 2.265 294 E HA -0.156 4.194 4.350 0.001 0.000 0.196 294 E C 2.287 178.748 176.600 -0.233 0.000 0.996 294 E CA 0.755 57.037 56.400 -0.197 0.000 0.832 294 E CB -0.406 29.179 29.700 -0.192 0.000 0.756 294 E HN 0.548 nan 8.360 nan 0.000 0.491 295 I N 1.075 121.467 120.570 -0.297 0.000 2.163 295 I HA -0.209 3.961 4.170 0.001 0.000 0.243 295 I C 1.911 177.929 176.117 -0.164 0.000 1.085 295 I CA 1.086 62.217 61.300 -0.281 0.000 1.347 295 I CB -0.307 37.496 38.000 -0.328 0.000 1.044 295 I HN 0.001 nan 8.210 nan 0.000 0.408 296 R N 0.000 120.414 120.500 -0.143 0.000 2.786 296 R HA 0.000 4.341 4.340 0.001 0.000 0.208 296 R CA 0.000 56.042 56.100 -0.097 0.000 0.921 296 R CB 0.000 30.247 30.300 -0.088 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535