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 2hmu_1_B DATA FIRST_RESID 7 DATA SEQUENCE KQFAVIGLGR FGGSIVKELH RMGHEVLAVD INEEKVNAYA SYATHAVIAN DATA SEQUENCE ATEENELLSL GIRNFEYVIV AIGANIQAST LTTLLLKELD IPNIWVKAQN DATA SEQUENCE YYHHKVLEKI GADRIIHPEK DMGVKIAQSL SDENV 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.148 176.600 -0.753 0.000 0.988 7 K CA 0.000 56.050 56.287 -0.394 0.000 0.838 7 K CB 0.000 32.358 32.500 -0.236 0.000 1.064 8 Q N 0.897 120.393 119.800 -0.506 0.000 2.364 8 Q HA 0.224 4.564 4.340 0.000 0.000 0.267 8 Q C -0.991 174.853 176.000 -0.260 0.000 0.999 8 Q CA 0.637 56.171 55.803 -0.448 0.000 0.886 8 Q CB 0.435 28.849 28.738 -0.540 0.000 1.243 8 Q HN 0.136 nan 8.270 nan 0.000 0.415 9 F N 0.305 120.420 119.950 0.276 0.000 2.539 9 F HA 0.572 5.099 4.527 0.000 0.000 0.318 9 F C -0.150 175.793 175.800 0.239 0.000 1.135 9 F CA -1.165 56.947 58.000 0.187 0.000 0.915 9 F CB 1.725 40.711 39.000 -0.023 0.000 1.176 9 F HN 0.470 nan 8.300 nan 0.000 0.440 10 A N 2.659 125.600 122.820 0.202 0.000 2.374 10 A HA 0.851 5.171 4.320 0.000 0.000 0.305 10 A C -1.649 175.866 177.584 -0.114 0.000 1.053 10 A CA -0.731 51.205 52.037 -0.168 0.000 0.726 10 A CB 1.410 19.954 19.000 -0.760 0.000 1.229 10 A HN 0.486 nan 8.150 nan 0.000 0.431 11 V N 4.230 124.075 119.914 -0.116 0.000 2.409 11 V HA 0.367 4.488 4.120 0.000 0.000 0.291 11 V C -0.566 175.462 176.094 -0.110 0.000 1.020 11 V CA -0.459 61.770 62.300 -0.117 0.000 0.848 11 V CB 1.342 33.074 31.823 -0.151 0.000 0.990 11 V HN 0.714 nan 8.190 nan 0.000 0.430 12 I N 4.287 124.809 120.570 -0.081 0.000 2.307 12 I HA 0.683 4.853 4.170 0.000 0.000 0.289 12 I C 0.738 176.836 176.117 -0.032 0.000 1.021 12 I CA 0.104 61.369 61.300 -0.058 0.000 1.224 12 I CB 0.644 38.620 38.000 -0.041 0.000 1.376 12 I HN 0.900 nan 8.210 nan 0.000 0.470 13 G N 6.775 115.552 108.800 -0.039 0.000 3.373 13 G HA2 -0.100 3.860 3.960 0.000 0.000 0.685 13 G HA3 -0.100 3.860 3.960 0.000 0.000 0.685 13 G C -0.691 174.168 174.900 -0.069 0.000 1.166 13 G CA -0.946 44.142 45.100 -0.020 0.000 1.063 13 G HN 0.518 nan 8.290 nan 0.000 0.481 14 L N 2.948 124.123 121.223 -0.080 0.000 2.923 14 L HA 0.478 4.818 4.340 0.000 0.000 0.231 14 L C 1.512 178.327 176.870 -0.093 0.000 1.300 14 L CA 0.038 54.762 54.840 -0.194 0.000 1.184 14 L CB 0.045 41.986 42.059 -0.196 0.000 1.511 14 L HN 0.677 nan 8.230 nan 0.000 0.448 15 G N -0.020 108.758 108.800 -0.037 0.000 2.509 15 G HA2 0.238 4.198 3.960 0.000 0.000 0.269 15 G HA3 0.238 4.198 3.960 0.000 0.000 0.269 15 G C 0.819 175.741 174.900 0.036 0.000 1.416 15 G CA -0.443 44.681 45.100 0.040 0.000 1.052 15 G HN 0.344 nan 8.290 nan 0.000 0.542 16 R N -1.453 119.099 120.500 0.087 0.000 2.081 16 R HA -0.051 4.290 4.340 0.000 0.000 0.235 16 R C 2.228 178.585 176.300 0.095 0.000 1.131 16 R CA 1.570 57.726 56.100 0.093 0.000 0.960 16 R CB -0.466 29.894 30.300 0.100 0.000 0.856 16 R HN 0.432 nan 8.270 nan 0.000 0.436 17 F N 0.899 120.833 119.950 -0.027 0.000 2.039 17 F HA -0.005 4.522 4.527 0.000 0.000 0.294 17 F C 2.253 178.008 175.800 -0.074 0.000 1.130 17 F CA 1.843 59.822 58.000 -0.035 0.000 1.189 17 F CB -0.982 38.006 39.000 -0.019 0.000 0.983 17 F HN -0.004 nan 8.300 nan 0.000 0.471 18 G N -0.406 108.266 108.800 -0.214 0.000 2.421 18 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 18 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 18 G C 1.919 176.550 174.900 -0.449 0.000 1.171 18 G CA 0.719 45.584 45.100 -0.390 0.000 0.775 18 G HN 0.683 nan 8.290 nan 0.000 0.543 19 G N 0.357 108.871 108.800 -0.476 0.000 2.440 19 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 19 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 19 G C 2.107 176.724 174.900 -0.471 0.000 1.154 19 G CA 1.669 46.225 45.100 -0.906 0.000 0.767 19 G HN 0.537 nan 8.290 nan 0.000 0.552 20 S N 0.378 115.928 115.700 -0.249 0.000 2.382 20 S HA -0.117 4.354 4.470 0.000 0.000 0.228 20 S C 2.287 176.758 174.600 -0.216 0.000 1.027 20 S CA 1.232 59.336 58.200 -0.160 0.000 0.991 20 S CB -0.250 62.896 63.200 -0.090 0.000 0.823 20 S HN 0.359 nan 8.310 nan 0.000 0.469 21 I N 1.390 121.760 120.570 -0.333 0.000 2.546 21 I HA -0.011 4.159 4.170 0.000 0.000 0.255 21 I C 1.851 177.827 176.117 -0.235 0.000 1.163 21 I CA 1.097 62.209 61.300 -0.312 0.000 1.457 21 I CB -1.171 36.561 38.000 -0.446 0.000 1.092 21 I HN 0.219 nan 8.210 nan 0.000 0.434 22 V N 2.081 121.849 119.914 -0.244 0.000 2.307 22 V HA -0.230 3.890 4.120 0.000 0.000 0.245 22 V C 2.654 178.728 176.094 -0.032 0.000 1.045 22 V CA 1.914 64.133 62.300 -0.135 0.000 1.024 22 V CB -0.697 31.020 31.823 -0.176 0.000 0.651 22 V HN 0.386 nan 8.190 nan 0.000 0.449 23 K N -0.511 119.821 120.400 -0.112 0.000 2.097 23 K HA -0.176 4.144 4.320 0.000 0.000 0.206 23 K C 2.253 178.867 176.600 0.023 0.000 1.049 23 K CA 1.278 57.478 56.287 -0.144 0.000 0.933 23 K CB -0.156 32.126 32.500 -0.363 0.000 0.717 23 K HN 0.331 nan 8.250 nan 0.000 0.442 24 E N 1.021 121.204 120.200 -0.028 0.000 2.072 24 E HA -0.114 4.236 4.350 0.000 0.000 0.191 24 E C 2.082 178.703 176.600 0.036 0.000 0.985 24 E CA 0.870 57.267 56.400 -0.005 0.000 0.801 24 E CB -0.103 29.567 29.700 -0.049 0.000 0.750 24 E HN 0.271 nan 8.360 nan 0.000 0.452 25 L N 0.134 121.369 121.223 0.021 0.000 2.042 25 L HA -0.247 4.093 4.340 0.000 0.000 0.210 25 L C 2.646 179.640 176.870 0.207 0.000 1.076 25 L CA 1.599 56.489 54.840 0.082 0.000 0.749 25 L CB -0.552 41.509 42.059 0.003 0.000 0.893 25 L HN 0.228 nan 8.230 nan 0.000 0.432 26 H N 0.216 119.361 119.070 0.125 0.000 2.293 26 H HA -0.205 4.351 4.556 0.000 0.000 0.300 26 H C 2.429 177.828 175.328 0.118 0.000 1.082 26 H CA 1.967 58.109 56.048 0.158 0.000 1.308 26 H CB -0.024 29.886 29.762 0.247 0.000 1.375 26 H HN 0.043 nan 8.280 nan 0.000 0.495 27 R N -0.173 120.343 120.500 0.027 0.000 2.105 27 R HA -0.097 4.243 4.340 0.000 0.000 0.239 27 R C 1.391 177.644 176.300 -0.078 0.000 1.135 27 R CA 1.781 57.845 56.100 -0.060 0.000 0.967 27 R CB -0.097 30.224 30.300 0.035 0.000 0.861 27 R HN 0.405 nan 8.270 nan 0.000 0.442 28 M N 0.153 119.740 119.600 -0.022 0.000 2.654 28 M HA 0.139 4.619 4.480 0.000 0.000 0.217 28 M C 0.558 176.765 176.300 -0.155 0.000 1.183 28 M CA 0.545 55.822 55.300 -0.037 0.000 0.991 28 M CB 0.747 33.387 32.600 0.068 0.000 1.749 28 M HN 0.408 nan 8.290 nan 0.000 0.475 29 G N 1.070 109.778 108.800 -0.154 0.000 2.341 29 G HA2 -0.229 3.731 3.960 0.000 0.000 0.292 29 G HA3 -0.229 3.731 3.960 0.000 0.000 0.292 29 G C -0.260 174.536 174.900 -0.173 0.000 1.021 29 G CA 0.148 45.143 45.100 -0.175 0.000 0.905 29 G HN 0.600 nan 8.290 nan 0.000 0.508 30 H N 0.130 119.249 119.070 0.081 0.000 2.573 30 H HA 0.397 4.954 4.556 0.000 0.000 0.351 30 H C 0.591 176.035 175.328 0.194 0.000 1.163 30 H CA -0.227 55.915 56.048 0.157 0.000 1.205 30 H CB 1.384 31.287 29.762 0.235 0.000 1.605 30 H HN 0.683 nan 8.280 nan 0.000 0.525 31 E N 1.095 121.500 120.200 0.341 0.000 2.249 31 E HA 0.519 4.869 4.350 0.000 0.000 0.280 31 E C -0.998 175.790 176.600 0.313 0.000 1.016 31 E CA -0.819 55.741 56.400 0.267 0.000 0.830 31 E CB 1.552 31.357 29.700 0.175 0.000 1.081 31 E HN 0.082 nan 8.360 nan 0.000 0.395 32 V N 3.619 123.706 119.914 0.288 0.000 2.808 32 V HA 0.196 4.316 4.120 0.000 0.000 0.308 32 V C -0.540 175.699 176.094 0.242 0.000 1.099 32 V CA -1.020 61.450 62.300 0.284 0.000 0.920 32 V CB 1.946 33.895 31.823 0.210 0.000 1.014 32 V HN 0.743 nan 8.190 nan 0.000 0.425 33 L N 4.374 125.744 121.223 0.245 0.000 2.265 33 L HA 0.811 5.151 4.340 0.000 0.000 0.288 33 L C 0.139 177.029 176.870 0.033 0.000 1.058 33 L CA -0.018 54.913 54.840 0.152 0.000 0.809 33 L CB 1.077 43.184 42.059 0.081 0.000 1.179 33 L HN 0.895 nan 8.230 nan 0.000 0.429 34 A N 5.744 128.595 122.820 0.051 0.000 2.317 34 A HA 0.665 4.985 4.320 0.000 0.000 0.327 34 A C -0.839 176.743 177.584 -0.003 0.000 1.178 34 A CA -0.445 51.593 52.037 0.002 0.000 0.817 34 A CB 1.634 20.654 19.000 0.033 0.000 1.189 34 A HN 0.751 nan 8.150 nan 0.000 0.489 35 V N 1.195 121.086 119.914 -0.038 0.000 2.971 35 V HA 0.876 4.996 4.120 0.000 0.000 0.309 35 V C -1.713 174.368 176.094 -0.022 0.000 1.130 35 V CA -0.533 61.752 62.300 -0.025 0.000 0.964 35 V CB 2.092 33.885 31.823 -0.049 0.000 1.029 35 V HN 1.037 nan 8.190 nan 0.000 0.427 36 D N 2.379 122.779 120.400 -0.000 0.000 2.648 36 D HA 0.342 4.982 4.640 0.000 0.000 0.244 36 D C 0.670 176.979 176.300 0.015 0.000 1.244 36 D CA 0.065 54.069 54.000 0.007 0.000 0.772 36 D CB 2.193 43.006 40.800 0.021 0.000 1.379 36 D HN 0.698 nan 8.370 nan 0.000 0.428 37 I N -0.616 119.963 120.570 0.015 0.000 2.716 37 I HA 0.156 4.326 4.170 0.000 0.000 0.259 37 I C 0.896 177.025 176.117 0.021 0.000 1.172 37 I CA 0.132 61.441 61.300 0.016 0.000 1.478 37 I CB -0.118 37.890 38.000 0.013 0.000 1.104 37 I HN 0.023 nan 8.210 nan 0.000 0.439 38 N N 2.996 121.712 118.700 0.027 0.000 2.408 38 N HA -0.019 4.721 4.740 0.000 0.000 0.257 38 N C 1.057 176.590 175.510 0.038 0.000 1.064 38 N CA 0.142 53.211 53.050 0.032 0.000 0.952 38 N CB 1.095 39.604 38.487 0.037 0.000 1.093 38 N HN 0.507 nan 8.380 nan 0.000 0.490 39 E N 2.619 122.838 120.200 0.031 0.000 2.085 39 E HA -0.282 4.068 4.350 0.000 0.000 0.194 39 E C 1.103 177.726 176.600 0.038 0.000 0.994 39 E CA 1.277 57.696 56.400 0.032 0.000 0.801 39 E CB -0.168 29.546 29.700 0.023 0.000 0.743 39 E HN 0.744 nan 8.360 nan 0.000 0.453 40 E N 1.022 121.243 120.200 0.035 0.000 2.097 40 E HA -0.267 4.083 4.350 0.000 0.000 0.196 40 E C 1.962 178.596 176.600 0.056 0.000 1.000 40 E CA 1.486 57.907 56.400 0.034 0.000 0.804 40 E CB 0.077 29.794 29.700 0.029 0.000 0.740 40 E HN 0.061 nan 8.360 nan 0.000 0.454 41 K N -0.070 120.377 120.400 0.079 0.000 2.026 41 K HA -0.104 4.216 4.320 0.000 0.000 0.208 41 K C 1.964 178.675 176.600 0.185 0.000 1.048 41 K CA 1.150 57.520 56.287 0.139 0.000 0.929 41 K CB -0.374 32.197 32.500 0.117 0.000 0.713 41 K HN 0.031 nan 8.250 nan 0.000 0.439 42 V N 1.817 121.804 119.914 0.121 0.000 2.392 42 V HA -0.271 3.849 4.120 0.000 0.000 0.249 42 V C 1.792 177.953 176.094 0.111 0.000 1.059 42 V CA 1.840 64.211 62.300 0.119 0.000 1.051 42 V CB -0.579 31.286 31.823 0.071 0.000 0.658 42 V HN 0.361 nan 8.190 nan 0.000 0.455 43 N N 0.640 119.380 118.700 0.067 0.000 2.216 43 N HA -0.060 4.680 4.740 0.000 0.000 0.183 43 N C 1.895 177.405 175.510 0.001 0.000 1.017 43 N CA 1.532 54.599 53.050 0.027 0.000 0.861 43 N CB -0.450 38.041 38.487 0.007 0.000 0.986 43 N HN 0.483 nan 8.380 nan 0.000 0.428 44 A N -0.391 122.419 122.820 -0.018 0.000 2.131 44 A HA -0.125 4.195 4.320 0.000 0.000 0.220 44 A C 0.816 178.175 177.584 -0.375 0.000 1.158 44 A CA 1.131 53.054 52.037 -0.190 0.000 0.665 44 A CB -0.463 18.396 19.000 -0.235 0.000 0.795 44 A HN 0.403 nan 8.150 nan 0.000 0.460 45 Y N -2.286 118.078 120.300 0.107 0.000 2.641 45 Y HA 0.441 4.992 4.550 0.000 0.000 0.248 45 Y C 2.104 178.075 175.900 0.119 0.000 1.170 45 Y CA -0.182 58.033 58.100 0.191 0.000 1.201 45 Y CB -0.041 38.479 38.460 0.101 0.000 1.232 45 Y HN 0.238 nan 8.280 nan 0.000 0.537 46 A N 0.336 123.222 122.820 0.112 0.000 1.940 46 A HA -0.236 4.084 4.320 0.000 0.000 0.219 46 A C 2.319 179.869 177.584 -0.058 0.000 1.176 46 A CA 2.306 54.361 52.037 0.030 0.000 0.631 46 A CB -0.807 18.186 19.000 -0.010 0.000 0.814 46 A HN 0.418 nan 8.150 nan 0.000 0.446 47 S N -1.926 113.672 115.700 -0.171 0.000 2.515 47 S HA -0.060 4.410 4.470 0.000 0.000 0.231 47 S C 1.467 175.727 174.600 -0.567 0.000 0.987 47 S CA 0.988 58.968 58.200 -0.367 0.000 0.936 47 S CB -0.655 62.246 63.200 -0.497 0.000 0.766 47 S HN 0.622 nan 8.310 nan 0.000 0.528 48 Y N 1.613 121.771 120.300 -0.237 0.000 2.478 48 Y HA 0.593 5.143 4.550 0.000 0.000 0.261 48 Y C 1.278 177.039 175.900 -0.231 0.000 1.127 48 Y CA -0.082 57.755 58.100 -0.439 0.000 1.288 48 Y CB 0.108 38.490 38.460 -0.129 0.000 1.084 48 Y HN 0.413 nan 8.280 nan 0.000 0.530 49 A N -0.464 122.391 122.820 0.058 0.000 2.337 49 A HA 0.452 4.772 4.320 0.000 0.000 0.331 49 A C 1.048 178.691 177.584 0.097 0.000 1.137 49 A CA -0.288 51.820 52.037 0.118 0.000 0.807 49 A CB 0.621 19.704 19.000 0.139 0.000 1.250 49 A HN 0.184 nan 8.150 nan 0.000 0.468 50 T N 0.783 115.443 114.554 0.176 0.000 2.746 50 T HA -0.046 4.304 4.350 0.000 0.000 0.267 50 T C 0.198 174.986 174.700 0.146 0.000 1.039 50 T CA 2.117 64.340 62.100 0.205 0.000 1.142 50 T CB -0.368 68.693 68.868 0.321 0.000 0.866 50 T HN 0.726 nan 8.240 nan 0.000 0.444 51 H N -0.982 118.139 119.070 0.085 0.000 2.856 51 H HA 0.656 5.212 4.556 0.000 0.000 0.355 51 H C -0.940 174.426 175.328 0.063 0.000 1.079 51 H CA -0.771 55.319 56.048 0.070 0.000 1.240 51 H CB 1.446 31.257 29.762 0.081 0.000 1.701 51 H HN 0.211 nan 8.280 nan 0.000 0.527 52 A N 3.114 126.008 122.820 0.123 0.000 2.310 52 A HA 0.642 4.962 4.320 0.000 0.000 0.304 52 A C -1.062 176.571 177.584 0.081 0.000 1.231 52 A CA -0.597 51.497 52.037 0.095 0.000 0.799 52 A CB 0.409 19.457 19.000 0.080 0.000 1.162 52 A HN 0.412 nan 8.150 nan 0.000 0.486 53 V N 3.790 123.746 119.914 0.070 0.000 2.555 53 V HA 0.396 4.516 4.120 0.000 0.000 0.302 53 V C -0.002 176.112 176.094 0.034 0.000 1.038 53 V CA -0.478 61.854 62.300 0.054 0.000 0.887 53 V CB 1.752 33.606 31.823 0.052 0.000 0.991 53 V HN 0.776 nan 8.190 nan 0.000 0.434 54 I N 4.071 124.660 120.570 0.031 0.000 2.396 54 I HA 0.638 4.808 4.170 0.000 0.000 0.289 54 I C 0.432 176.559 176.117 0.016 0.000 1.056 54 I CA 0.391 61.705 61.300 0.024 0.000 1.365 54 I CB 0.888 38.903 38.000 0.024 0.000 1.407 54 I HN 0.835 nan 8.210 nan 0.000 0.509 55 A N 5.772 128.598 122.820 0.010 0.000 2.605 55 A HA 0.418 4.738 4.320 0.000 0.000 0.294 55 A C -1.240 176.345 177.584 0.001 0.000 1.062 55 A CA -0.759 51.281 52.037 0.004 0.000 0.682 55 A CB 1.513 20.511 19.000 -0.002 0.000 1.278 55 A HN 0.591 nan 8.150 nan 0.000 0.410 56 N N 1.341 120.042 118.700 0.001 0.000 2.462 56 N HA 0.402 5.142 4.740 0.000 0.000 0.242 56 N C 0.901 176.409 175.510 -0.003 0.000 1.010 56 N CA 0.312 53.363 53.050 0.001 0.000 0.939 56 N CB 1.546 40.035 38.487 0.004 0.000 1.127 56 N HN 0.824 nan 8.380 nan 0.000 0.509 57 A N 2.899 125.715 122.820 -0.006 0.000 2.225 57 A HA -0.071 4.249 4.320 0.000 0.000 0.215 57 A C 1.711 179.292 177.584 -0.005 0.000 1.164 57 A CA 1.221 53.252 52.037 -0.011 0.000 0.710 57 A CB -0.291 18.701 19.000 -0.013 0.000 0.780 57 A HN 0.675 nan 8.150 nan 0.000 0.473 58 T N 0.146 114.700 114.554 -0.000 0.000 2.942 58 T HA -0.003 4.347 4.350 0.000 0.000 0.265 58 T C 0.522 175.222 174.700 0.001 0.000 1.062 58 T CA 0.508 62.610 62.100 0.002 0.000 1.139 58 T CB -0.065 68.806 68.868 0.004 0.000 0.883 58 T HN 0.408 nan 8.240 nan 0.000 0.468 59 E N 2.327 122.527 120.200 0.000 0.000 2.166 59 E HA 0.098 4.448 4.350 0.000 0.000 0.279 59 E C 0.739 177.338 176.600 -0.001 0.000 1.095 59 E CA 0.032 56.432 56.400 0.000 0.000 0.888 59 E CB 0.786 30.487 29.700 0.001 0.000 1.041 59 E HN 0.539 nan 8.360 nan 0.000 0.414 60 E N 2.578 122.777 120.200 -0.000 0.000 2.130 60 E HA -0.246 4.104 4.350 0.000 0.000 0.196 60 E C 1.589 178.189 176.600 0.000 0.000 0.998 60 E CA 1.200 57.600 56.400 -0.000 0.000 0.806 60 E CB 0.073 29.774 29.700 0.001 0.000 0.738 60 E HN 0.497 nan 8.360 nan 0.000 0.459 61 N N 1.203 119.904 118.700 0.002 0.000 2.120 61 N HA -0.225 4.515 4.740 0.000 0.000 0.188 61 N C 1.392 176.904 175.510 0.003 0.000 1.024 61 N CA 1.296 54.348 53.050 0.003 0.000 0.852 61 N CB -0.321 38.168 38.487 0.004 0.000 1.003 61 N HN 0.274 nan 8.380 nan 0.000 0.424 62 E N -0.116 120.085 120.200 0.002 0.000 2.208 62 E HA -0.021 4.329 4.350 0.000 0.000 0.193 62 E C 1.734 178.332 176.600 -0.004 0.000 0.988 62 E CA 0.269 56.670 56.400 0.001 0.000 0.828 62 E CB 0.032 29.732 29.700 0.000 0.000 0.763 62 E HN 0.149 nan 8.360 nan 0.000 0.478 63 L N 0.420 121.639 121.223 -0.007 0.000 2.156 63 L HA -0.113 4.227 4.340 0.000 0.000 0.208 63 L C 1.955 178.822 176.870 -0.004 0.000 1.095 63 L CA 1.416 56.248 54.840 -0.013 0.000 0.770 63 L CB -0.200 41.851 42.059 -0.013 0.000 0.914 63 L HN 0.154 nan 8.230 nan 0.000 0.439 64 L N -1.498 119.726 121.223 0.003 0.000 2.162 64 L HA -0.067 4.273 4.340 0.000 0.000 0.205 64 L C 2.291 179.169 176.870 0.014 0.000 1.086 64 L CA 1.086 55.931 54.840 0.010 0.000 0.778 64 L CB -0.605 41.459 42.059 0.008 0.000 0.928 64 L HN 0.340 nan 8.230 nan 0.000 0.446 65 S N -0.454 115.253 115.700 0.011 0.000 2.603 65 S HA -0.063 4.407 4.470 0.000 0.000 0.229 65 S C 1.578 176.189 174.600 0.018 0.000 0.972 65 S CA 0.362 58.571 58.200 0.014 0.000 0.935 65 S CB -0.082 63.126 63.200 0.013 0.000 0.769 65 S HN 0.277 nan 8.310 nan 0.000 0.536 66 L N 1.087 122.319 121.223 0.015 0.000 2.470 66 L HA 0.486 4.826 4.340 0.000 0.000 0.219 66 L C 1.707 178.606 176.870 0.048 0.000 1.071 66 L CA 1.341 56.189 54.840 0.015 0.000 0.850 66 L CB -0.488 41.560 42.059 -0.018 0.000 1.040 66 L HN 0.490 nan 8.230 nan 0.000 0.475 67 G N -0.246 108.590 108.800 0.059 0.000 2.159 67 G HA2 -0.362 3.598 3.960 0.000 0.000 0.256 67 G HA3 -0.362 3.598 3.960 0.000 0.000 0.256 67 G C 1.111 176.134 174.900 0.205 0.000 0.977 67 G CA 0.542 45.710 45.100 0.114 0.000 0.652 67 G HN 0.346 nan 8.290 nan 0.000 0.531 68 I N 1.668 122.287 120.570 0.082 0.000 2.300 68 I HA -0.240 3.930 4.170 0.000 0.000 0.252 68 I C 2.770 178.979 176.117 0.152 0.000 1.119 68 I CA 2.658 63.953 61.300 -0.008 0.000 1.384 68 I CB -0.147 37.783 38.000 -0.115 0.000 1.062 68 I HN 0.590 nan 8.210 nan 0.000 0.426 69 R N -0.164 120.404 120.500 0.113 0.000 2.241 69 R HA -0.122 4.218 4.340 0.000 0.000 0.224 69 R C 1.485 177.850 176.300 0.108 0.000 1.101 69 R CA 1.896 58.047 56.100 0.085 0.000 0.995 69 R CB -1.273 29.053 30.300 0.043 0.000 0.870 69 R HN 0.495 nan 8.270 nan 0.000 0.463 70 N N -0.461 118.344 118.700 0.174 0.000 2.398 70 N HA 0.059 4.799 4.740 0.000 0.000 0.188 70 N C -0.738 174.750 175.510 -0.037 0.000 1.122 70 N CA -0.205 52.869 53.050 0.040 0.000 0.866 70 N CB 0.131 38.589 38.487 -0.049 0.000 0.970 70 N HN 0.008 nan 8.380 nan 0.000 0.462 71 F N 0.952 120.866 119.950 -0.060 0.000 2.379 71 F HA 0.201 4.728 4.527 0.000 0.000 0.332 71 F C 1.651 177.397 175.800 -0.089 0.000 1.096 71 F CA -0.741 57.219 58.000 -0.067 0.000 1.105 71 F CB 0.935 39.913 39.000 -0.038 0.000 1.189 71 F HN -0.129 nan 8.300 nan 0.000 0.515 72 E N 1.147 121.374 120.200 0.045 0.000 2.122 72 E HA -0.062 4.288 4.350 0.000 0.000 0.190 72 E C -0.697 175.747 176.600 -0.259 0.000 0.977 72 E CA 1.083 57.422 56.400 -0.103 0.000 0.820 72 E CB 0.096 29.758 29.700 -0.063 0.000 0.770 72 E HN 0.478 nan 8.360 nan 0.000 0.462 73 Y N -0.577 119.728 120.300 0.008 0.000 2.361 73 Y HA 0.363 4.913 4.550 0.000 0.000 0.337 73 Y C -0.389 175.499 175.900 -0.019 0.000 0.965 73 Y CA -0.797 57.263 58.100 -0.066 0.000 1.091 73 Y CB 1.996 40.398 38.460 -0.097 0.000 1.182 73 Y HN -0.385 nan 8.280 nan 0.000 0.450 74 V N 5.478 125.407 119.914 0.025 0.000 2.531 74 V HA 0.466 4.586 4.120 0.000 0.000 0.301 74 V C -0.390 175.698 176.094 -0.010 0.000 1.034 74 V CA -0.859 61.431 62.300 -0.015 0.000 0.865 74 V CB 1.872 33.667 31.823 -0.047 0.000 0.995 74 V HN 0.619 nan 8.190 nan 0.000 0.424 75 I N 4.773 125.335 120.570 -0.013 0.000 2.354 75 I HA 0.416 4.587 4.170 0.000 0.000 0.292 75 I C -0.442 175.706 176.117 0.051 0.000 0.989 75 I CA -0.816 60.518 61.300 0.056 0.000 1.188 75 I CB 2.017 40.034 38.000 0.029 0.000 1.342 75 I HN 0.276 nan 8.210 nan 0.000 0.457 76 V N 6.287 126.260 119.914 0.099 0.000 2.348 76 V HA 0.364 4.484 4.120 0.000 0.000 0.270 76 V C 0.748 176.924 176.094 0.138 0.000 1.037 76 V CA -0.205 62.143 62.300 0.080 0.000 0.872 76 V CB 1.128 32.991 31.823 0.066 0.000 1.002 76 V HN 0.895 nan 8.190 nan 0.000 0.464 77 A N 6.392 129.291 122.820 0.132 0.000 2.793 77 A HA 0.474 4.795 4.320 0.000 0.000 0.301 77 A C 0.323 177.992 177.584 0.141 0.000 1.172 77 A CA -0.367 51.803 52.037 0.223 0.000 0.973 77 A CB -0.144 19.021 19.000 0.275 0.000 1.164 77 A HN 0.577 nan 8.150 nan 0.000 0.542 78 I N 0.198 120.827 120.570 0.098 0.000 2.836 78 I HA 0.189 4.359 4.170 0.000 0.000 0.285 78 I C 1.349 177.510 176.117 0.073 0.000 1.174 78 I CA 0.616 61.958 61.300 0.070 0.000 1.405 78 I CB 0.310 38.345 38.000 0.058 0.000 1.385 78 I HN 0.287 nan 8.210 nan 0.000 0.594 79 G N 3.075 111.905 108.800 0.049 0.000 3.198 79 G HA2 0.332 4.292 3.960 0.000 0.000 0.203 79 G HA3 0.332 4.292 3.960 0.000 0.000 0.203 79 G C 1.212 176.117 174.900 0.008 0.000 1.950 79 G CA 0.455 45.577 45.100 0.036 0.000 0.798 79 G HN 0.650 nan 8.290 nan 0.000 0.720 80 A N 0.103 122.924 122.820 0.002 0.000 1.997 80 A HA -0.116 4.204 4.320 0.000 0.000 0.221 80 A C 1.670 179.234 177.584 -0.034 0.000 1.172 80 A CA 1.505 53.533 52.037 -0.016 0.000 0.645 80 A CB -0.622 18.375 19.000 -0.005 0.000 0.813 80 A HN 0.369 nan 8.150 nan 0.000 0.454 81 N N 0.812 119.499 118.700 -0.022 0.000 2.971 81 N HA 0.159 4.899 4.740 0.000 0.000 0.294 81 N C 0.788 176.264 175.510 -0.056 0.000 1.210 81 N CA 0.022 53.055 53.050 -0.029 0.000 1.157 81 N CB -0.288 38.194 38.487 -0.008 0.000 1.450 81 N HN 0.518 nan 8.380 nan 0.000 0.527 82 I N 0.850 121.348 120.570 -0.121 0.000 2.335 82 I HA -0.341 3.829 4.170 0.000 0.000 0.251 82 I C 2.061 178.096 176.117 -0.135 0.000 1.129 82 I CA 1.093 62.241 61.300 -0.253 0.000 1.402 82 I CB 0.015 37.785 38.000 -0.382 0.000 1.069 82 I HN 0.461 nan 8.210 nan 0.000 0.424 83 Q N 0.684 120.443 119.800 -0.068 0.000 2.050 83 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 83 Q C 2.545 178.545 176.000 -0.001 0.000 0.980 83 Q CA 1.756 57.544 55.803 -0.025 0.000 0.840 83 Q CB -0.291 28.437 28.738 -0.016 0.000 0.898 83 Q HN 0.592 nan 8.270 nan 0.000 0.424 84 A N 0.584 123.403 122.820 -0.001 0.000 1.902 84 A HA -0.231 4.089 4.320 0.000 0.000 0.217 84 A C 2.197 179.799 177.584 0.030 0.000 1.181 84 A CA 1.779 53.823 52.037 0.012 0.000 0.623 84 A CB -0.875 18.131 19.000 0.009 0.000 0.818 84 A HN 0.341 nan 8.150 nan 0.000 0.443 85 S N -0.730 114.997 115.700 0.045 0.000 2.359 85 S HA -0.213 4.257 4.470 0.000 0.000 0.223 85 S C 2.275 176.947 174.600 0.120 0.000 1.039 85 S CA 2.754 61.014 58.200 0.100 0.000 1.042 85 S CB -0.735 62.570 63.200 0.175 0.000 0.915 85 S HN 0.824 nan 8.310 nan 0.000 0.439 86 T N -0.068 114.565 114.554 0.131 0.000 2.985 86 T HA 0.023 4.373 4.350 0.000 0.000 0.266 86 T C 1.782 176.513 174.700 0.052 0.000 1.076 86 T CA 1.136 63.300 62.100 0.106 0.000 1.135 86 T CB -0.403 68.535 68.868 0.117 0.000 0.890 86 T HN 0.276 nan 8.240 nan 0.000 0.480 87 L N 1.686 122.931 121.223 0.038 0.000 2.056 87 L HA 0.120 4.460 4.340 0.000 0.000 0.207 87 L C 2.578 179.460 176.870 0.019 0.000 1.078 87 L CA 2.035 56.889 54.840 0.022 0.000 0.749 87 L CB -1.373 40.695 42.059 0.015 0.000 0.901 87 L HN 0.257 nan 8.230 nan 0.000 0.433 88 T N -1.115 113.453 114.554 0.023 0.000 2.720 88 T HA -0.206 4.144 4.350 0.000 0.000 0.268 88 T C 1.810 176.520 174.700 0.015 0.000 1.037 88 T CA 2.057 64.167 62.100 0.016 0.000 1.144 88 T CB -0.548 68.331 68.868 0.018 0.000 0.864 88 T HN 0.665 nan 8.240 nan 0.000 0.444 89 T N 0.927 115.496 114.554 0.024 0.000 2.904 89 T HA -0.012 4.338 4.350 0.000 0.000 0.267 89 T C 1.952 176.659 174.700 0.011 0.000 1.059 89 T CA 0.491 62.602 62.100 0.018 0.000 1.137 89 T CB -0.423 68.454 68.868 0.016 0.000 0.879 89 T HN 0.066 nan 8.240 nan 0.000 0.467 90 L N 0.774 122.005 121.223 0.012 0.000 2.046 90 L HA 0.216 4.556 4.340 0.000 0.000 0.208 90 L C 2.461 179.333 176.870 0.005 0.000 1.077 90 L CA 1.449 56.293 54.840 0.008 0.000 0.747 90 L CB -0.923 41.142 42.059 0.009 0.000 0.896 90 L HN 0.373 nan 8.230 nan 0.000 0.432 91 L N -1.834 119.392 121.223 0.005 0.000 2.109 91 L HA -0.192 4.148 4.340 0.000 0.000 0.207 91 L C 2.374 179.243 176.870 -0.001 0.000 1.086 91 L CA 0.791 55.632 54.840 0.001 0.000 0.760 91 L CB -0.449 41.610 42.059 0.001 0.000 0.910 91 L HN 0.221 nan 8.230 nan 0.000 0.437 92 L N -0.161 121.062 121.223 -0.001 0.000 2.141 92 L HA -0.184 4.156 4.340 0.000 0.000 0.209 92 L C 2.550 179.419 176.870 -0.001 0.000 1.094 92 L CA 0.819 55.657 54.840 -0.003 0.000 0.763 92 L CB -0.367 41.690 42.059 -0.004 0.000 0.908 92 L HN 0.160 nan 8.230 nan 0.000 0.437 93 K N 0.629 121.029 120.400 0.001 0.000 2.217 93 K HA -0.129 4.191 4.320 0.000 0.000 0.202 93 K C 1.821 178.420 176.600 -0.002 0.000 1.051 93 K CA 1.206 57.493 56.287 -0.000 0.000 0.952 93 K CB 0.052 32.553 32.500 0.001 0.000 0.736 93 K HN 0.307 nan 8.250 nan 0.000 0.453 94 E N -0.230 119.970 120.200 -0.001 0.000 2.216 94 E HA -0.046 4.304 4.350 0.000 0.000 0.192 94 E C 1.226 177.825 176.600 -0.002 0.000 0.988 94 E CA 0.697 57.096 56.400 -0.001 0.000 0.834 94 E CB 0.058 29.758 29.700 -0.001 0.000 0.772 94 E HN 0.265 nan 8.360 nan 0.000 0.479 95 L N 0.559 121.781 121.223 -0.001 0.000 2.591 95 L HA 0.040 4.380 4.340 0.000 0.000 0.228 95 L C -0.390 176.478 176.870 -0.003 0.000 1.133 95 L CA 0.045 54.885 54.840 -0.000 0.000 0.880 95 L CB -0.252 41.809 42.059 0.003 0.000 1.033 95 L HN 0.037 nan 8.230 nan 0.000 0.450 96 D N 0.042 120.438 120.400 -0.006 0.000 2.772 96 D HA -0.178 4.462 4.640 0.000 0.000 0.233 96 D C 0.082 176.371 176.300 -0.018 0.000 1.143 96 D CA 0.410 54.403 54.000 -0.011 0.000 0.700 96 D CB -0.712 40.081 40.800 -0.012 0.000 1.076 96 D HN 0.058 nan 8.370 nan 0.000 0.430 97 I N -0.172 120.388 120.570 -0.016 0.000 2.826 97 I HA -0.060 4.110 4.170 0.000 0.000 0.295 97 I C -0.584 175.497 176.117 -0.059 0.000 1.213 97 I CA -0.977 60.306 61.300 -0.028 0.000 1.436 97 I CB -0.025 37.964 38.000 -0.019 0.000 1.348 97 I HN -0.064 nan 8.210 nan 0.000 0.570 98 P HA -0.138 nan 4.420 nan 0.000 0.214 98 P C -0.445 176.752 177.300 -0.172 0.000 1.163 98 P CA 1.538 64.550 63.100 -0.146 0.000 0.889 98 P CB 0.239 31.811 31.700 -0.212 0.000 0.790 99 N N -0.906 117.628 118.700 -0.276 0.000 2.461 99 N HA 0.362 5.102 4.740 0.000 0.000 0.284 99 N C -1.209 174.244 175.510 -0.095 0.000 1.049 99 N CA -0.500 52.425 53.050 -0.208 0.000 0.889 99 N CB 1.580 39.733 38.487 -0.556 0.000 1.365 99 N HN -0.073 nan 8.380 nan 0.000 0.499 100 I N 1.819 122.452 120.570 0.105 0.000 2.410 100 I HA 0.508 4.678 4.170 0.000 0.000 0.286 100 I C -1.557 174.790 176.117 0.382 0.000 1.009 100 I CA -0.547 60.836 61.300 0.139 0.000 1.111 100 I CB 0.475 38.515 38.000 0.067 0.000 1.262 100 I HN 0.537 nan 8.210 nan 0.000 0.443 101 W N 6.748 128.074 121.300 0.043 0.000 2.520 101 W HA 0.630 5.290 4.660 0.000 0.000 0.323 101 W C -0.551 175.977 176.519 0.015 0.000 1.062 101 W CA -1.003 56.363 57.345 0.034 0.000 1.215 101 W CB 1.540 31.048 29.460 0.080 0.000 1.340 101 W HN 0.147 nan 8.180 nan 0.000 0.516 102 V N 2.687 122.689 119.914 0.147 0.000 2.656 102 V HA 0.342 4.462 4.120 0.000 0.000 0.307 102 V C -0.120 175.930 176.094 -0.074 0.000 1.051 102 V CA -1.769 60.553 62.300 0.037 0.000 0.893 102 V CB 1.926 33.710 31.823 -0.066 0.000 0.999 102 V HN 0.368 nan 8.190 nan 0.000 0.426 103 K N 2.930 123.303 120.400 -0.044 0.000 2.312 103 K HA 0.637 4.957 4.320 0.000 0.000 0.287 103 K C -0.025 176.427 176.600 -0.246 0.000 1.062 103 K CA -0.212 55.947 56.287 -0.213 0.000 0.934 103 K CB 0.913 33.290 32.500 -0.205 0.000 1.027 103 K HN 0.921 nan 8.250 nan 0.000 0.478 104 A N 3.924 126.491 122.820 -0.422 0.000 2.289 104 A HA 0.100 4.420 4.320 0.000 0.000 0.298 104 A C 0.663 178.233 177.584 -0.023 0.000 1.208 104 A CA -0.516 51.292 52.037 -0.382 0.000 0.845 104 A CB 1.255 19.863 19.000 -0.653 0.000 1.125 104 A HN 0.968 nan 8.150 nan 0.000 0.517 105 Q N 1.948 122.000 119.800 0.420 0.000 2.137 105 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 105 Q C 0.321 176.433 176.000 0.186 0.000 0.960 105 Q CA 2.027 57.962 55.803 0.221 0.000 0.847 105 Q CB 0.051 28.850 28.738 0.102 0.000 0.915 105 Q HN 0.989 nan 8.270 nan 0.000 0.448 106 N N -3.881 114.980 118.700 0.269 0.000 3.308 106 N HA -0.018 4.723 4.740 0.000 0.000 0.276 106 N C -0.400 175.308 175.510 0.329 0.000 1.533 106 N CA -0.408 52.788 53.050 0.243 0.000 0.878 106 N CB -0.559 38.005 38.487 0.128 0.000 1.566 106 N HN -0.098 nan 8.380 nan 0.000 0.546 107 Y N -0.182 120.192 120.300 0.123 0.000 2.128 107 Y HA -0.154 4.396 4.550 0.000 0.000 0.284 107 Y C 1.390 177.457 175.900 0.278 0.000 1.154 107 Y CA 1.875 60.050 58.100 0.124 0.000 1.149 107 Y CB -0.397 38.060 38.460 -0.005 0.000 0.976 107 Y HN 0.575 nan 8.280 nan 0.000 0.505 108 Y N -0.303 120.022 120.300 0.042 0.000 2.224 108 Y HA -0.253 4.297 4.550 0.000 0.000 0.289 108 Y C 2.871 178.790 175.900 0.032 0.000 1.146 108 Y CA 1.538 59.609 58.100 -0.049 0.000 1.182 108 Y CB -1.491 36.999 38.460 0.050 0.000 0.983 108 Y HN 0.445 nan 8.280 nan 0.000 0.524 109 H N -1.389 117.783 119.070 0.169 0.000 2.353 109 H HA -0.232 4.324 4.556 0.000 0.000 0.300 109 H C 2.323 177.698 175.328 0.079 0.000 1.090 109 H CA 1.649 57.754 56.048 0.095 0.000 1.327 109 H CB -0.080 29.726 29.762 0.074 0.000 1.383 109 H HN 0.513 nan 8.280 nan 0.000 0.508 110 H N 0.530 119.604 119.070 0.008 0.000 2.319 110 H HA -0.096 4.460 4.556 0.000 0.000 0.299 110 H C 2.359 177.624 175.328 -0.104 0.000 1.092 110 H CA 1.785 57.790 56.048 -0.071 0.000 1.302 110 H CB 0.189 30.012 29.762 0.102 0.000 1.373 110 H HN 0.209 nan 8.280 nan 0.000 0.497 111 K N 0.118 120.576 120.400 0.096 0.000 2.063 111 K HA -0.146 4.174 4.320 0.000 0.000 0.208 111 K C 2.299 178.893 176.600 -0.011 0.000 1.048 111 K CA 1.685 57.964 56.287 -0.013 0.000 0.928 111 K CB -0.089 32.279 32.500 -0.219 0.000 0.713 111 K HN 0.355 nan 8.250 nan 0.000 0.442 112 V N -0.613 119.302 119.914 0.001 0.000 2.307 112 V HA -0.197 3.923 4.120 0.000 0.000 0.245 112 V C 2.158 178.240 176.094 -0.021 0.000 1.045 112 V CA 1.325 63.626 62.300 0.001 0.000 1.024 112 V CB -0.914 30.940 31.823 0.052 0.000 0.651 112 V HN 0.164 nan 8.190 nan 0.000 0.449 113 L N 0.400 121.582 121.223 -0.067 0.000 2.043 113 L HA -0.215 4.125 4.340 0.000 0.000 0.212 113 L C 2.858 179.659 176.870 -0.115 0.000 1.075 113 L CA 2.362 57.121 54.840 -0.134 0.000 0.752 113 L CB -0.712 41.171 42.059 -0.294 0.000 0.891 113 L HN 0.499 nan 8.230 nan 0.000 0.432 114 E N 1.033 121.168 120.200 -0.108 0.000 2.058 114 E HA -0.247 4.103 4.350 0.000 0.000 0.194 114 E C 1.943 178.523 176.600 -0.033 0.000 0.997 114 E CA 1.700 58.060 56.400 -0.068 0.000 0.801 114 E CB -0.023 29.692 29.700 0.025 0.000 0.746 114 E HN 0.328 nan 8.360 nan 0.000 0.450 115 K N -0.334 120.052 120.400 -0.023 0.000 2.418 115 K HA 0.057 4.377 4.320 0.000 0.000 0.195 115 K C 1.455 178.044 176.600 -0.017 0.000 1.035 115 K CA 0.283 56.560 56.287 -0.017 0.000 1.003 115 K CB 0.271 32.760 32.500 -0.018 0.000 0.793 115 K HN 0.207 nan 8.250 nan 0.000 0.494 116 I N -0.421 120.135 120.570 -0.022 0.000 2.703 116 I HA 0.045 4.215 4.170 0.000 0.000 0.259 116 I C 1.406 177.515 176.117 -0.014 0.000 1.151 116 I CA 1.082 62.373 61.300 -0.016 0.000 1.470 116 I CB -0.096 37.896 38.000 -0.013 0.000 1.112 116 I HN 0.389 nan 8.210 nan 0.000 0.437 117 G N 0.452 109.241 108.800 -0.019 0.000 2.234 117 G HA2 -0.055 3.905 3.960 0.000 0.000 0.153 117 G HA3 -0.055 3.905 3.960 0.000 0.000 0.153 117 G C 0.490 175.387 174.900 -0.006 0.000 1.013 117 G CA -0.093 45.001 45.100 -0.010 0.000 0.712 117 G HN 0.521 nan 8.290 nan 0.000 0.491 118 A N 0.640 123.445 122.820 -0.025 0.000 2.488 118 A HA 0.525 4.845 4.320 0.000 0.000 0.249 118 A C 1.184 178.761 177.584 -0.011 0.000 1.083 118 A CA 0.790 52.817 52.037 -0.017 0.000 0.768 118 A CB 0.292 19.244 19.000 -0.079 0.000 1.017 118 A HN 0.198 nan 8.150 nan 0.000 0.496 119 D N 0.855 121.293 120.400 0.063 0.000 2.194 119 D HA -0.015 4.626 4.640 0.000 0.000 0.204 119 D C 0.753 177.015 176.300 -0.062 0.000 0.964 119 D CA 1.167 55.204 54.000 0.062 0.000 0.846 119 D CB 0.294 41.213 40.800 0.198 0.000 0.962 119 D HN 0.571 nan 8.370 nan 0.000 0.490 120 R N 0.659 121.062 120.500 -0.161 0.000 2.564 120 R HA 0.312 4.652 4.340 0.000 0.000 0.284 120 R C -1.569 174.551 176.300 -0.300 0.000 1.031 120 R CA -0.542 55.320 56.100 -0.397 0.000 0.904 120 R CB 1.646 31.341 30.300 -1.008 0.000 1.199 120 R HN -0.182 nan 8.270 nan 0.000 0.443 121 I N 6.223 126.609 120.570 -0.307 0.000 2.354 121 I HA 0.393 4.563 4.170 0.000 0.000 0.292 121 I C 0.254 176.197 176.117 -0.291 0.000 0.989 121 I CA -0.760 60.328 61.300 -0.352 0.000 1.188 121 I CB 1.406 39.063 38.000 -0.572 0.000 1.342 121 I HN 0.521 nan 8.210 nan 0.000 0.457 122 I N 5.641 126.021 120.570 -0.317 0.000 2.377 122 I HA 0.303 4.473 4.170 0.000 0.000 0.293 122 I C -0.087 175.775 176.117 -0.424 0.000 0.987 122 I CA -0.501 60.641 61.300 -0.264 0.000 1.185 122 I CB 1.223 39.124 38.000 -0.164 0.000 1.341 122 I HN 0.407 nan 8.210 nan 0.000 0.455 123 H N 6.530 125.518 119.070 -0.136 0.000 2.736 123 H HA 0.214 4.770 4.556 0.000 0.000 0.271 123 H C -2.065 173.188 175.328 -0.125 0.000 1.184 123 H CA -1.557 54.425 56.048 -0.110 0.000 1.378 123 H CB 1.413 31.159 29.762 -0.027 0.000 1.428 123 H HN 0.348 nan 8.280 nan 0.000 0.500 124 P HA -0.238 nan 4.420 nan 0.000 0.216 124 P C 1.525 178.818 177.300 -0.011 0.000 1.167 124 P CA 1.374 64.415 63.100 -0.097 0.000 0.914 124 P CB 0.679 32.275 31.700 -0.173 0.000 0.793 125 E N -0.294 119.906 120.200 0.000 0.000 2.033 125 E HA -0.202 4.148 4.350 0.000 0.000 0.199 125 E C 1.913 178.520 176.600 0.011 0.000 1.011 125 E CA 1.596 58.002 56.400 0.010 0.000 0.815 125 E CB -0.559 29.148 29.700 0.012 0.000 0.755 125 E HN 0.216 nan 8.360 nan 0.000 0.451 126 K N 0.287 120.697 120.400 0.017 0.000 2.002 126 K HA -0.135 4.185 4.320 0.000 0.000 0.209 126 K C 1.830 178.432 176.600 0.003 0.000 1.048 126 K CA 1.466 57.748 56.287 -0.009 0.000 0.930 126 K CB -0.184 32.282 32.500 -0.057 0.000 0.714 126 K HN 0.153 nan 8.250 nan 0.000 0.438 127 D N 0.840 121.257 120.400 0.028 0.000 2.117 127 D HA -0.168 4.472 4.640 0.000 0.000 0.197 127 D C 1.855 178.166 176.300 0.018 0.000 0.987 127 D CA 1.161 55.175 54.000 0.023 0.000 0.829 127 D CB -0.137 40.683 40.800 0.032 0.000 0.961 127 D HN 0.049 nan 8.370 nan 0.000 0.460 128 M N 1.044 120.656 119.600 0.020 0.000 2.296 128 M HA 0.023 4.503 4.480 0.000 0.000 0.265 128 M C 1.935 178.242 176.300 0.013 0.000 1.064 128 M CA 1.105 56.418 55.300 0.022 0.000 1.109 128 M CB -0.774 31.841 32.600 0.025 0.000 1.396 128 M HN 0.004 nan 8.290 nan 0.000 0.430 129 G N -0.870 107.934 108.800 0.007 0.000 2.418 129 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 129 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 129 G C 1.461 176.360 174.900 -0.001 0.000 1.158 129 G CA 1.246 46.346 45.100 -0.000 0.000 0.771 129 G HN 0.514 nan 8.290 nan 0.000 0.545 130 V N -0.329 119.584 119.914 -0.002 0.000 2.548 130 V HA 0.071 4.191 4.120 0.000 0.000 0.249 130 V C 2.506 178.601 176.094 0.002 0.000 1.055 130 V CA 2.421 64.719 62.300 -0.003 0.000 1.065 130 V CB -0.410 31.410 31.823 -0.005 0.000 0.681 130 V HN 0.184 nan 8.190 nan 0.000 0.462 131 K N 0.238 120.642 120.400 0.007 0.000 2.032 131 K HA -0.028 4.292 4.320 0.000 0.000 0.209 131 K C 1.807 178.412 176.600 0.009 0.000 1.048 131 K CA 2.122 58.416 56.287 0.010 0.000 0.927 131 K CB -0.622 31.888 32.500 0.016 0.000 0.712 131 K HN 0.527 nan 8.250 nan 0.000 0.441 132 I N 0.408 120.983 120.570 0.008 0.000 2.394 132 I HA -0.189 3.981 4.170 0.000 0.000 0.251 132 I C 1.973 178.092 176.117 0.004 0.000 1.136 132 I CA 1.159 62.463 61.300 0.006 0.000 1.425 132 I CB -0.668 37.335 38.000 0.006 0.000 1.079 132 I HN 0.139 nan 8.210 nan 0.000 0.425 133 A N -0.345 122.475 122.820 0.001 0.000 1.898 133 A HA -0.237 4.083 4.320 0.000 0.000 0.216 133 A C 2.226 179.810 177.584 0.001 0.000 1.181 133 A CA 1.486 53.523 52.037 -0.001 0.000 0.620 133 A CB -0.594 18.403 19.000 -0.004 0.000 0.819 133 A HN 0.515 nan 8.150 nan 0.000 0.442 134 Q N -0.838 118.963 119.800 0.002 0.000 2.167 134 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 134 Q C 2.289 178.291 176.000 0.004 0.000 0.970 134 Q CA 1.358 57.162 55.803 0.003 0.000 0.855 134 Q CB -0.216 28.524 28.738 0.004 0.000 0.911 134 Q HN 0.617 nan 8.270 nan 0.000 0.438 135 S N 0.438 116.141 115.700 0.005 0.000 2.406 135 S HA -0.017 4.453 4.470 0.000 0.000 0.228 135 S C 1.819 176.422 174.600 0.005 0.000 1.020 135 S CA 0.467 58.671 58.200 0.006 0.000 0.965 135 S CB 0.011 63.215 63.200 0.008 0.000 0.798 135 S HN 0.278 nan 8.310 nan 0.000 0.488 136 L N 0.618 121.843 121.223 0.004 0.000 2.072 136 L HA -0.040 4.300 4.340 0.000 0.000 0.205 136 L C 2.719 179.590 176.870 0.002 0.000 1.079 136 L CA 1.148 55.990 54.840 0.003 0.000 0.752 136 L CB -0.578 41.482 42.059 0.001 0.000 0.906 136 L HN 0.288 nan 8.230 nan 0.000 0.436 137 S N -0.162 115.539 115.700 0.002 0.000 2.348 137 S HA -0.216 4.254 4.470 0.000 0.000 0.221 137 S C 1.427 176.029 174.600 0.003 0.000 1.033 137 S CA 1.542 59.743 58.200 0.002 0.000 1.010 137 S CB -0.394 62.807 63.200 0.001 0.000 0.891 137 S HN 0.415 nan 8.310 nan 0.000 0.442 138 D N 1.278 121.680 120.400 0.004 0.000 2.332 138 D HA -0.153 4.487 4.640 0.000 0.000 0.209 138 D C 1.871 178.174 176.300 0.004 0.000 0.988 138 D CA 0.744 54.746 54.000 0.004 0.000 0.912 138 D CB -0.260 40.543 40.800 0.005 0.000 0.899 138 D HN 0.492 nan 8.370 nan 0.000 0.477 139 E N 0.784 120.987 120.200 0.004 0.000 2.209 139 E HA -0.229 4.121 4.350 0.000 0.000 0.196 139 E C 0.944 177.545 176.600 0.003 0.000 0.993 139 E CA 1.003 57.405 56.400 0.003 0.000 0.819 139 E CB -0.226 29.475 29.700 0.003 0.000 0.745 139 E HN 0.423 nan 8.360 nan 0.000 0.477 140 N N -0.049 118.652 118.700 0.003 0.000 2.200 140 N HA 0.107 4.847 4.740 0.000 0.000 0.224 140 N C -0.211 175.301 175.510 0.003 0.000 1.179 140 N CA -0.300 52.751 53.050 0.002 0.000 0.877 140 N CB 0.865 39.353 38.487 0.002 0.000 1.072 140 N HN -0.117 nan 8.380 nan 0.000 0.519 141 V N 0.000 119.916 119.914 0.003 0.000 2.409 141 V HA 0.000 4.120 4.120 0.000 0.000 0.244 141 V CA 0.000 62.302 62.300 0.004 0.000 1.235 141 V CB 0.000 31.826 31.823 0.004 0.000 1.184 141 V HN 0.000 nan 8.190 nan 0.000 0.556