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 1zz9_1_A DATA FIRST_RESID 6 DATA SEQUENCE TASTGFAELL KDRREQVKMD HAALASLLGE TPETVAAWEN GEGGELTLTQ DATA SEQUENCE LGRIAHVLGT SIGALTPPAG NDLDDGVIIQ MPDERPILKG VRDNVDYYVY DATA SEQUENCE NCLVRTKRAP SLVPLVVDVL TDNPDDAKFN SGHAGNEFLF VLEGEIHMKW DATA SEQUENCE GDKEXPKEAL LPTGASMFVE EHVPHAFTAA KGTGSAKLIA VNF 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.723 174.700 0.038 0.000 1.109 6 T CA 0.000 62.117 62.100 0.029 0.000 1.349 6 T CB 0.000 68.888 68.868 0.033 0.000 0.612 7 A N 0.853 123.689 122.820 0.027 0.000 1.872 7 A HA 0.080 4.399 4.320 -0.000 0.000 0.214 7 A C 2.364 179.985 177.584 0.063 0.000 1.187 7 A CA 2.184 54.237 52.037 0.026 0.000 0.614 7 A CB -0.947 18.044 19.000 -0.015 0.000 0.826 7 A HN 0.672 nan 8.150 nan 0.000 0.442 8 S N -0.318 115.413 115.700 0.052 0.000 2.353 8 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 8 S C 2.116 176.802 174.600 0.144 0.000 1.035 8 S CA 2.041 60.296 58.200 0.092 0.000 1.025 8 S CB -0.544 62.694 63.200 0.062 0.000 0.902 8 S HN 0.709 nan 8.310 nan 0.000 0.440 9 T N 1.165 115.777 114.554 0.096 0.000 2.777 9 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 9 T C 2.008 176.759 174.700 0.085 0.000 1.040 9 T CA 1.223 63.372 62.100 0.082 0.000 1.141 9 T CB -0.838 68.062 68.868 0.054 0.000 0.868 9 T HN 0.523 nan 8.240 nan 0.000 0.444 10 G N 0.507 109.361 108.800 0.090 0.000 2.422 10 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 10 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 10 G C 1.339 176.313 174.900 0.125 0.000 1.146 10 G CA 0.411 45.563 45.100 0.086 0.000 0.769 10 G HN 0.514 nan 8.290 nan 0.000 0.547 11 F N 2.054 122.003 119.950 -0.002 0.000 2.084 11 F HA 0.081 4.608 4.527 -0.000 0.000 0.296 11 F C 2.922 178.735 175.800 0.021 0.000 1.111 11 F CA 1.500 59.495 58.000 -0.008 0.000 1.224 11 F CB -0.156 38.819 39.000 -0.041 0.000 0.991 11 F HN 0.246 nan 8.300 nan 0.000 0.471 12 A N 0.599 123.434 122.820 0.025 0.000 1.896 12 A HA -0.335 3.985 4.320 -0.000 0.000 0.220 12 A C 2.077 179.602 177.584 -0.097 0.000 1.206 12 A CA 3.134 55.136 52.037 -0.057 0.000 0.647 12 A CB -1.808 17.230 19.000 0.064 0.000 0.828 12 A HN 0.557 nan 8.150 nan 0.000 0.455 13 E N -0.327 119.850 120.200 -0.039 0.000 2.051 13 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 13 E C 1.987 178.549 176.600 -0.063 0.000 0.991 13 E CA 1.402 57.783 56.400 -0.033 0.000 0.799 13 E CB -0.926 28.771 29.700 -0.004 0.000 0.748 13 E HN 0.642 nan 8.360 nan 0.000 0.449 14 L N -0.626 120.553 121.223 -0.074 0.000 2.201 14 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 14 L C 2.794 179.580 176.870 -0.139 0.000 1.105 14 L CA 1.024 55.819 54.840 -0.075 0.000 0.775 14 L CB -0.262 41.781 42.059 -0.026 0.000 0.913 14 L HN 0.365 nan 8.230 nan 0.000 0.440 15 L N 0.333 121.379 121.223 -0.295 0.000 2.044 15 L HA -0.184 4.156 4.340 -0.000 0.000 0.205 15 L C 2.562 179.349 176.870 -0.138 0.000 1.075 15 L CA 1.790 56.434 54.840 -0.326 0.000 0.747 15 L CB -0.568 41.088 42.059 -0.672 0.000 0.903 15 L HN 0.113 nan 8.230 nan 0.000 0.435 16 K N -0.638 119.698 120.400 -0.106 0.000 2.032 16 K HA -0.207 4.112 4.320 -0.000 0.000 0.209 16 K C 1.742 178.319 176.600 -0.038 0.000 1.048 16 K CA 1.922 58.186 56.287 -0.039 0.000 0.927 16 K CB -0.221 32.268 32.500 -0.018 0.000 0.712 16 K HN 0.419 nan 8.250 nan 0.000 0.441 17 D N 0.212 120.586 120.400 -0.043 0.000 2.097 17 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 17 D C 2.081 178.365 176.300 -0.028 0.000 0.989 17 D CA 1.040 55.022 54.000 -0.031 0.000 0.827 17 D CB -0.227 40.557 40.800 -0.025 0.000 0.966 17 D HN 0.132 nan 8.370 nan 0.000 0.456 18 R N 1.457 121.938 120.500 -0.032 0.000 2.083 18 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 18 R C 2.182 178.472 176.300 -0.016 0.000 1.137 18 R CA 1.494 57.581 56.100 -0.020 0.000 0.951 18 R CB -0.504 29.786 30.300 -0.017 0.000 0.851 18 R HN 0.088 nan 8.270 nan 0.000 0.434 19 R N 0.415 120.905 120.500 -0.016 0.000 2.080 19 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 19 R C 1.995 178.279 176.300 -0.026 0.000 1.137 19 R CA 2.164 58.258 56.100 -0.010 0.000 0.943 19 R CB -0.277 30.024 30.300 0.002 0.000 0.846 19 R HN 0.392 nan 8.270 nan 0.000 0.431 20 E N 0.018 120.198 120.200 -0.034 0.000 2.110 20 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 20 E C 2.085 178.668 176.600 -0.029 0.000 0.988 20 E CA 1.224 57.600 56.400 -0.040 0.000 0.804 20 E CB -0.036 29.640 29.700 -0.040 0.000 0.745 20 E HN 0.465 nan 8.360 nan 0.000 0.458 21 Q N 0.641 120.428 119.800 -0.022 0.000 2.124 21 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 21 Q C 1.885 177.875 176.000 -0.016 0.000 0.977 21 Q CA 1.681 57.473 55.803 -0.017 0.000 0.850 21 Q CB 0.234 28.964 28.738 -0.014 0.000 0.901 21 Q HN 0.295 nan 8.270 nan 0.000 0.429 22 V N -2.742 117.162 119.914 -0.016 0.000 3.342 22 V HA 0.221 4.341 4.120 -0.000 0.000 0.322 22 V C -0.290 175.795 176.094 -0.016 0.000 1.370 22 V CA -0.385 61.907 62.300 -0.014 0.000 1.170 22 V CB 0.136 31.953 31.823 -0.012 0.000 1.101 22 V HN 0.164 nan 8.190 nan 0.000 0.442 23 K N 0.151 120.539 120.400 -0.021 0.000 3.150 23 K HA -0.178 4.142 4.320 -0.000 0.000 0.267 23 K C -0.217 176.368 176.600 -0.025 0.000 1.028 23 K CA 1.010 57.282 56.287 -0.025 0.000 0.753 23 K CB -1.610 30.878 32.500 -0.020 0.000 1.288 23 K HN 0.675 nan 8.250 nan 0.000 0.473 24 M N 1.089 120.673 119.600 -0.027 0.000 2.383 24 M HA 0.162 4.642 4.480 -0.000 0.000 0.325 24 M C 0.347 176.619 176.300 -0.047 0.000 1.092 24 M CA -0.766 54.521 55.300 -0.022 0.000 0.961 24 M CB 1.776 34.375 32.600 -0.001 0.000 1.672 24 M HN 0.142 nan 8.290 nan 0.000 0.438 25 D N -0.455 119.914 120.400 -0.051 0.000 2.387 25 D HA 0.218 4.858 4.640 -0.000 0.000 0.255 25 D C 0.664 176.940 176.300 -0.041 0.000 1.081 25 D CA -0.292 53.645 54.000 -0.105 0.000 0.994 25 D CB 0.450 41.197 40.800 -0.088 0.000 1.127 25 D HN 0.610 nan 8.370 nan 0.000 0.513 26 H N -0.404 118.651 119.070 -0.026 0.000 2.362 26 H HA -0.217 4.339 4.556 -0.000 0.000 0.294 26 H C 1.917 177.219 175.328 -0.044 0.000 1.113 26 H CA 1.840 57.864 56.048 -0.041 0.000 1.253 26 H CB 0.054 29.783 29.762 -0.055 0.000 1.363 26 H HN 0.545 nan 8.280 nan 0.000 0.494 27 A N 0.885 123.759 122.820 0.089 0.000 1.898 27 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 27 A C 2.563 180.162 177.584 0.025 0.000 1.181 27 A CA 1.244 53.303 52.037 0.037 0.000 0.620 27 A CB -0.907 18.107 19.000 0.023 0.000 0.819 27 A HN 0.475 nan 8.150 nan 0.000 0.442 28 A N -0.357 122.477 122.820 0.023 0.000 1.883 28 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 28 A C 2.145 179.749 177.584 0.033 0.000 1.186 28 A CA 1.830 53.879 52.037 0.020 0.000 0.624 28 A CB -0.677 18.329 19.000 0.010 0.000 0.822 28 A HN 0.667 nan 8.150 nan 0.000 0.444 29 L N -0.167 121.084 121.223 0.046 0.000 1.994 29 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 29 L C 2.712 179.622 176.870 0.066 0.000 1.071 29 L CA 2.332 57.214 54.840 0.070 0.000 0.745 29 L CB -1.062 41.056 42.059 0.098 0.000 0.892 29 L HN 0.355 nan 8.230 nan 0.000 0.431 30 A N -1.343 121.496 122.820 0.032 0.000 1.917 30 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 30 A C 2.389 179.984 177.584 0.019 0.000 1.182 30 A CA 2.227 54.262 52.037 -0.004 0.000 0.633 30 A CB -1.066 17.906 19.000 -0.046 0.000 0.819 30 A HN 0.574 nan 8.150 nan 0.000 0.448 31 S N -0.153 115.561 115.700 0.023 0.000 2.353 31 S HA -0.123 4.347 4.470 -0.000 0.000 0.222 31 S C 1.811 176.435 174.600 0.040 0.000 1.035 31 S CA 1.576 59.792 58.200 0.026 0.000 1.025 31 S CB -0.516 62.697 63.200 0.022 0.000 0.902 31 S HN 0.522 nan 8.310 nan 0.000 0.440 32 L N 0.820 122.074 121.223 0.051 0.000 2.191 32 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 32 L C 1.858 178.779 176.870 0.086 0.000 1.103 32 L CA 0.935 55.814 54.840 0.065 0.000 0.769 32 L CB -0.436 41.663 42.059 0.067 0.000 0.908 32 L HN 0.285 nan 8.230 nan 0.000 0.438 33 L N -0.807 120.474 121.223 0.097 0.000 2.567 33 L HA 0.181 4.521 4.340 -0.000 0.000 0.225 33 L C 1.388 178.317 176.870 0.098 0.000 1.119 33 L CA 0.411 55.326 54.840 0.126 0.000 0.871 33 L CB -0.278 41.897 42.059 0.193 0.000 1.036 33 L HN 0.418 nan 8.230 nan 0.000 0.459 34 G N 0.562 109.400 108.800 0.064 0.000 2.221 34 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.265 34 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.265 34 G C 0.080 175.003 174.900 0.038 0.000 1.041 34 G CA 0.097 45.225 45.100 0.046 0.000 0.807 34 G HN 0.342 nan 8.290 nan 0.000 0.502 35 E N -0.462 119.752 120.200 0.023 0.000 2.334 35 E HA 0.675 5.025 4.350 -0.000 0.000 0.256 35 E C 0.587 177.148 176.600 -0.065 0.000 0.958 35 E CA 0.087 56.472 56.400 -0.024 0.000 0.821 35 E CB 1.235 30.896 29.700 -0.065 0.000 1.269 35 E HN 0.462 nan 8.360 nan 0.000 0.413 36 T N -2.226 112.259 114.554 -0.115 0.000 2.929 36 T HA 0.314 4.664 4.350 -0.000 0.000 0.284 36 T C -1.878 172.719 174.700 -0.172 0.000 1.014 36 T CA -1.833 60.200 62.100 -0.112 0.000 1.051 36 T CB 1.657 70.464 68.868 -0.101 0.000 1.028 36 T HN 0.079 nan 8.240 nan 0.000 0.485 37 P HA -0.024 nan 4.420 nan 0.000 0.220 37 P C 1.470 178.612 177.300 -0.264 0.000 1.148 37 P CA 1.543 64.553 63.100 -0.149 0.000 0.803 37 P CB -0.181 31.490 31.700 -0.048 0.000 0.782 38 E N 0.280 120.347 120.200 -0.222 0.000 2.152 38 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 38 E C 2.023 178.435 176.600 -0.314 0.000 0.983 38 E CA 1.741 58.000 56.400 -0.234 0.000 0.818 38 E CB -1.902 27.710 29.700 -0.147 0.000 0.758 38 E HN 0.240 nan 8.360 nan 0.000 0.467 39 T N 0.412 114.742 114.554 -0.374 0.000 2.614 39 T HA -0.151 4.199 4.350 -0.000 0.000 0.263 39 T C 2.194 176.311 174.700 -0.972 0.000 1.055 39 T CA 1.841 63.602 62.100 -0.565 0.000 1.162 39 T CB -0.497 68.032 68.868 -0.564 0.000 0.863 39 T HN 0.272 nan 8.240 nan 0.000 0.414 40 V N 1.946 121.258 119.914 -1.003 0.000 2.278 40 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 40 V C 2.891 178.719 176.094 -0.442 0.000 1.062 40 V CA 1.960 63.756 62.300 -0.841 0.000 1.038 40 V CB -1.329 30.256 31.823 -0.397 0.000 0.646 40 V HN 0.581 nan 8.190 nan 0.000 0.447 41 A N -0.203 122.287 122.820 -0.550 0.000 1.948 41 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 41 A C 2.424 179.890 177.584 -0.196 0.000 1.177 41 A CA 2.401 54.139 52.037 -0.500 0.000 0.636 41 A CB -0.815 17.830 19.000 -0.591 0.000 0.815 41 A HN 0.639 nan 8.150 nan 0.000 0.449 42 A N -1.170 121.532 122.820 -0.196 0.000 1.902 42 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 42 A C 1.954 179.633 177.584 0.158 0.000 1.181 42 A CA 1.507 53.522 52.037 -0.036 0.000 0.623 42 A CB -0.847 18.122 19.000 -0.050 0.000 0.818 42 A HN 0.733 nan 8.150 nan 0.000 0.443 43 W N 0.474 121.798 121.300 0.040 0.000 2.338 43 W HA -0.120 4.540 4.660 -0.000 0.000 0.304 43 W C 1.907 178.464 176.519 0.063 0.000 1.212 43 W CA 1.147 58.567 57.345 0.125 0.000 1.264 43 W CB -1.100 28.481 29.460 0.201 0.000 1.142 43 W HN 0.526 nan 8.180 nan 0.000 0.512 44 E N -0.591 119.743 120.200 0.223 0.000 2.511 44 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 44 E C 0.887 177.537 176.600 0.084 0.000 1.066 44 E CA 0.325 56.784 56.400 0.098 0.000 0.871 44 E CB -0.354 29.400 29.700 0.090 0.000 0.863 44 E HN 0.118 nan 8.360 nan 0.000 0.520 45 N N -0.286 118.476 118.700 0.104 0.000 2.275 45 N HA 0.072 4.812 4.740 -0.000 0.000 0.236 45 N C 0.533 176.101 175.510 0.097 0.000 1.154 45 N CA 0.530 53.626 53.050 0.077 0.000 0.866 45 N CB 0.796 39.312 38.487 0.049 0.000 1.093 45 N HN 0.127 nan 8.380 nan 0.000 0.515 46 G N 0.371 109.251 108.800 0.133 0.000 2.159 46 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 46 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 46 G C 0.167 175.155 174.900 0.146 0.000 0.977 46 G CA 0.301 45.481 45.100 0.133 0.000 0.652 46 G HN 0.529 nan 8.290 nan 0.000 0.531 47 E N 0.185 120.500 120.200 0.191 0.000 2.405 47 E HA 0.427 4.777 4.350 -0.000 0.000 0.214 47 E C 1.790 178.536 176.600 0.244 0.000 1.101 47 E CA 0.197 56.710 56.400 0.188 0.000 1.254 47 E CB 0.294 30.100 29.700 0.176 0.000 1.240 47 E HN 0.393 nan 8.360 nan 0.000 0.439 48 G N 0.170 109.084 108.800 0.189 0.000 3.088 48 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.217 48 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.217 48 G C 1.369 176.169 174.900 -0.167 0.000 1.159 48 G CA 0.225 45.309 45.100 -0.028 0.000 0.760 48 G HN 0.401 nan 8.290 nan 0.000 0.550 49 G N 1.292 110.059 108.800 -0.055 0.000 2.545 49 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.222 49 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.222 49 G C 1.467 176.306 174.900 -0.103 0.000 1.126 49 G CA 1.038 46.093 45.100 -0.076 0.000 0.754 49 G HN 0.401 nan 8.290 nan 0.000 0.583 50 E N -0.158 119.995 120.200 -0.078 0.000 2.474 50 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 50 E C 1.115 177.645 176.600 -0.117 0.000 1.041 50 E CA -0.323 56.035 56.400 -0.071 0.000 0.874 50 E CB -0.039 29.651 29.700 -0.017 0.000 0.914 50 E HN 0.391 nan 8.360 nan 0.000 0.498 51 L N 2.465 123.557 121.223 -0.217 0.000 2.540 51 L HA -0.035 4.305 4.340 -0.000 0.000 0.276 51 L C 1.196 177.923 176.870 -0.239 0.000 1.212 51 L CA 0.172 54.835 54.840 -0.294 0.000 0.893 51 L CB 0.069 41.777 42.059 -0.585 0.000 1.138 51 L HN 0.062 nan 8.230 nan 0.000 0.491 52 T N 0.212 114.664 114.554 -0.168 0.000 2.754 52 T HA 0.136 4.486 4.350 -0.000 0.000 0.286 52 T C 0.887 175.499 174.700 -0.146 0.000 0.997 52 T CA -0.750 61.273 62.100 -0.129 0.000 0.982 52 T CB 0.949 69.769 68.868 -0.079 0.000 1.027 52 T HN 0.492 nan 8.240 nan 0.000 0.529 53 L N 0.324 121.482 121.223 -0.108 0.000 2.141 53 L HA 0.083 4.423 4.340 -0.000 0.000 0.209 53 L C 2.513 179.336 176.870 -0.078 0.000 1.094 53 L CA 1.881 56.663 54.840 -0.097 0.000 0.763 53 L CB -1.322 40.696 42.059 -0.069 0.000 0.908 53 L HN 0.907 nan 8.230 nan 0.000 0.437 54 T N -0.813 113.703 114.554 -0.064 0.000 2.904 54 T HA -0.123 4.226 4.350 -0.000 0.000 0.267 54 T C 1.795 176.468 174.700 -0.045 0.000 1.059 54 T CA 1.420 63.492 62.100 -0.046 0.000 1.137 54 T CB -0.028 68.820 68.868 -0.034 0.000 0.879 54 T HN 0.484 nan 8.240 nan 0.000 0.467 55 Q N 0.422 120.182 119.800 -0.067 0.000 2.046 55 Q HA 0.062 4.402 4.340 -0.000 0.000 0.200 55 Q C 2.380 178.324 176.000 -0.093 0.000 0.975 55 Q CA 1.041 56.802 55.803 -0.069 0.000 0.836 55 Q CB -0.336 28.339 28.738 -0.106 0.000 0.896 55 Q HN 0.439 nan 8.270 nan 0.000 0.428 56 L N 0.111 121.240 121.223 -0.157 0.000 2.042 56 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 56 L C 2.427 179.277 176.870 -0.035 0.000 1.076 56 L CA 1.208 55.959 54.840 -0.149 0.000 0.749 56 L CB -0.906 41.025 42.059 -0.214 0.000 0.893 56 L HN 0.360 nan 8.230 nan 0.000 0.432 57 G N -0.578 108.204 108.800 -0.030 0.000 2.440 57 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.218 57 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.218 57 G C 1.824 176.757 174.900 0.055 0.000 1.154 57 G CA 0.465 45.571 45.100 0.009 0.000 0.767 57 G HN 0.209 nan 8.290 nan 0.000 0.552 58 R N -0.343 120.187 120.500 0.050 0.000 2.119 58 R HA 0.164 4.504 4.340 -0.000 0.000 0.222 58 R C 2.647 179.040 176.300 0.155 0.000 1.088 58 R CA 0.443 56.605 56.100 0.103 0.000 0.984 58 R CB -0.287 30.055 30.300 0.071 0.000 0.884 58 R HN 0.418 nan 8.270 nan 0.000 0.447 59 I N 0.422 121.063 120.570 0.118 0.000 2.179 59 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 59 I C 2.542 178.743 176.117 0.141 0.000 1.088 59 I CA 1.346 62.737 61.300 0.152 0.000 1.357 59 I CB -0.401 37.685 38.000 0.142 0.000 1.051 59 I HN 0.128 nan 8.210 nan 0.000 0.409 60 A N 0.072 122.966 122.820 0.124 0.000 1.902 60 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 60 A C 2.171 179.815 177.584 0.100 0.000 1.181 60 A CA 2.190 54.290 52.037 0.105 0.000 0.623 60 A CB -1.019 18.036 19.000 0.091 0.000 0.818 60 A HN 0.554 nan 8.150 nan 0.000 0.443 61 H N 0.397 119.492 119.070 0.043 0.000 2.319 61 H HA -0.118 4.437 4.556 -0.000 0.000 0.299 61 H C 1.969 177.321 175.328 0.041 0.000 1.092 61 H CA 2.737 58.807 56.048 0.037 0.000 1.302 61 H CB -0.282 29.499 29.762 0.032 0.000 1.373 61 H HN 0.319 nan 8.280 nan 0.000 0.497 62 V N -0.928 118.985 119.914 -0.001 0.000 2.667 62 V HA -0.065 4.055 4.120 -0.000 0.000 0.252 62 V C 1.943 178.010 176.094 -0.045 0.000 1.065 62 V CA 1.598 63.872 62.300 -0.044 0.000 1.083 62 V CB -0.671 31.198 31.823 0.077 0.000 0.692 62 V HN 0.367 nan 8.190 nan 0.000 0.468 63 L N 1.596 122.816 121.223 -0.005 0.000 2.627 63 L HA 0.437 4.777 4.340 -0.000 0.000 0.232 63 L C 1.748 178.602 176.870 -0.027 0.000 1.150 63 L CA 0.453 55.293 54.840 0.000 0.000 0.917 63 L CB -0.828 41.251 42.059 0.033 0.000 1.104 63 L HN 0.599 nan 8.230 nan 0.000 0.445 64 G N 0.895 109.647 108.800 -0.079 0.000 2.390 64 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.299 64 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.299 64 G C 0.241 175.124 174.900 -0.028 0.000 1.002 64 G CA 0.961 46.011 45.100 -0.083 0.000 0.979 64 G HN 0.398 nan 8.290 nan 0.000 0.513 65 T N -1.734 112.820 114.554 -0.001 0.000 2.587 65 T HA 0.777 5.127 4.350 -0.000 0.000 0.282 65 T C 0.342 175.066 174.700 0.040 0.000 1.018 65 T CA 0.783 62.895 62.100 0.019 0.000 1.120 65 T CB 1.059 69.939 68.868 0.021 0.000 1.538 65 T HN 1.224 nan 8.240 nan 0.000 0.480 66 S N -0.301 115.424 115.700 0.042 0.000 2.648 66 S HA 0.569 5.039 4.470 -0.000 0.000 0.305 66 S C 1.398 176.030 174.600 0.053 0.000 1.094 66 S CA -0.828 57.400 58.200 0.047 0.000 0.983 66 S CB 0.718 63.941 63.200 0.038 0.000 1.101 66 S HN 0.635 nan 8.310 nan 0.000 0.514 67 I N 1.062 121.660 120.570 0.047 0.000 2.286 67 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 67 I C 2.655 178.801 176.117 0.049 0.000 1.115 67 I CA 1.555 62.882 61.300 0.045 0.000 1.392 67 I CB -1.011 36.996 38.000 0.012 0.000 1.065 67 I HN 0.926 nan 8.210 nan 0.000 0.418 68 G N 0.680 109.502 108.800 0.037 0.000 2.418 68 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 68 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 68 G C 1.818 176.743 174.900 0.042 0.000 1.158 68 G CA 0.778 45.899 45.100 0.034 0.000 0.771 68 G HN 0.499 nan 8.290 nan 0.000 0.545 69 A N -0.013 122.833 122.820 0.042 0.000 2.121 69 A HA 0.277 4.597 4.320 -0.000 0.000 0.218 69 A C 2.169 179.782 177.584 0.049 0.000 1.154 69 A CA 0.737 52.797 52.037 0.038 0.000 0.679 69 A CB -0.164 18.855 19.000 0.032 0.000 0.795 69 A HN 0.375 nan 8.150 nan 0.000 0.458 70 L N -0.132 121.137 121.223 0.078 0.000 2.616 70 L HA 0.103 4.442 4.340 -0.000 0.000 0.229 70 L C 0.632 177.605 176.870 0.171 0.000 1.110 70 L CA 0.419 55.329 54.840 0.117 0.000 0.884 70 L CB -0.052 42.122 42.059 0.192 0.000 1.115 70 L HN 0.414 nan 8.230 nan 0.000 0.481 71 T N -2.216 112.408 114.554 0.118 0.000 2.945 71 T HA 0.497 4.847 4.350 -0.000 0.000 0.286 71 T C -2.540 172.201 174.700 0.069 0.000 1.025 71 T CA -2.023 60.141 62.100 0.107 0.000 1.039 71 T CB 1.743 70.647 68.868 0.060 0.000 1.068 71 T HN -0.183 nan 8.240 nan 0.000 0.497 72 P HA 0.277 nan 4.420 nan 0.000 0.272 72 P C -2.263 175.055 177.300 0.030 0.000 1.230 72 P CA -1.023 62.102 63.100 0.042 0.000 0.788 72 P CB -0.599 31.126 31.700 0.042 0.000 0.949 73 P HA 0.074 nan 4.420 nan 0.000 0.272 73 P C 0.857 178.167 177.300 0.016 0.000 1.240 73 P CA -0.250 62.861 63.100 0.019 0.000 0.791 73 P CB 0.328 32.038 31.700 0.017 0.000 0.978 74 A N 1.348 124.176 122.820 0.014 0.000 1.954 74 A HA 0.062 4.382 4.320 -0.000 0.000 0.222 74 A C 1.197 178.788 177.584 0.011 0.000 1.199 74 A CA 2.182 54.226 52.037 0.012 0.000 0.657 74 A CB -1.536 17.471 19.000 0.011 0.000 0.823 74 A HN 1.105 nan 8.150 nan 0.000 0.463 75 G N -2.308 106.499 108.800 0.011 0.000 2.371 75 G HA2 0.170 4.130 3.960 -0.000 0.000 0.663 75 G HA3 0.170 4.130 3.960 -0.000 0.000 0.663 75 G C -0.973 173.932 174.900 0.009 0.000 1.311 75 G CA -0.032 45.074 45.100 0.010 0.000 0.985 75 G HN 0.844 nan 8.290 nan 0.000 0.566 76 N N 0.295 118.999 118.700 0.008 0.000 2.399 76 N HA 0.476 5.215 4.740 -0.000 0.000 0.284 76 N C -0.247 175.267 175.510 0.006 0.000 1.025 76 N CA 0.136 53.190 53.050 0.006 0.000 0.885 76 N CB 1.878 40.368 38.487 0.005 0.000 1.339 76 N HN 0.584 nan 8.380 nan 0.000 0.487 77 D N 3.096 123.499 120.400 0.005 0.000 2.433 77 D HA 0.157 4.797 4.640 -0.000 0.000 0.211 77 D C 1.270 177.572 176.300 0.004 0.000 1.114 77 D CA -0.131 53.872 54.000 0.005 0.000 0.837 77 D CB 0.499 41.302 40.800 0.006 0.000 0.984 77 D HN 0.303 nan 8.370 nan 0.000 0.505 78 L N 0.071 121.295 121.223 0.002 0.000 2.356 78 L HA 0.235 4.575 4.340 -0.000 0.000 0.165 78 L C -0.072 176.798 176.870 0.000 0.000 0.926 78 L CA 0.317 55.157 54.840 0.000 0.000 1.088 78 L CB -0.096 41.962 42.059 -0.001 0.000 1.518 78 L HN 0.013 nan 8.230 nan 0.000 0.470 79 D N -1.258 119.141 120.400 -0.002 0.000 2.484 79 D HA 0.096 4.736 4.640 -0.000 0.000 0.223 79 D C -1.370 174.928 176.300 -0.004 0.000 1.350 79 D CA -0.310 53.689 54.000 -0.002 0.000 0.940 79 D CB -0.006 40.793 40.800 -0.001 0.000 1.525 79 D HN 0.518 nan 8.370 nan 0.000 0.504 80 D N 2.679 123.076 120.400 -0.004 0.000 2.746 80 D HA -0.110 4.530 4.640 -0.000 0.000 0.236 80 D C 1.141 177.436 176.300 -0.008 0.000 1.129 80 D CA 1.914 55.910 54.000 -0.006 0.000 0.691 80 D CB -1.284 39.513 40.800 -0.006 0.000 1.077 80 D HN 1.106 nan 8.370 nan 0.000 0.432 81 G N -1.979 106.816 108.800 -0.008 0.000 2.179 81 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.260 81 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.260 81 G C 0.371 175.264 174.900 -0.012 0.000 0.977 81 G CA 0.991 46.084 45.100 -0.010 0.000 0.641 81 G HN 1.442 nan 8.290 nan 0.000 0.533 82 V N -2.678 117.230 119.914 -0.009 0.000 3.114 82 V HA 0.902 5.022 4.120 -0.000 0.000 0.308 82 V C -0.429 175.662 176.094 -0.005 0.000 1.168 82 V CA -1.501 60.793 62.300 -0.009 0.000 1.015 82 V CB 2.586 34.402 31.823 -0.012 0.000 1.050 82 V HN 0.590 nan 8.190 nan 0.000 0.433 83 I N 3.112 123.680 120.570 -0.004 0.000 2.619 83 I HA 0.622 4.792 4.170 -0.000 0.000 0.292 83 I C -1.427 174.690 176.117 0.000 0.000 1.100 83 I CA -0.825 60.474 61.300 -0.001 0.000 1.043 83 I CB 2.070 40.071 38.000 0.002 0.000 1.239 83 I HN 0.789 nan 8.210 nan 0.000 0.420 84 I N 6.256 126.827 120.570 0.003 0.000 2.509 84 I HA 0.381 4.551 4.170 -0.000 0.000 0.293 84 I C -0.482 175.640 176.117 0.008 0.000 1.020 84 I CA -0.565 60.738 61.300 0.004 0.000 1.088 84 I CB 2.078 40.079 38.000 0.002 0.000 1.267 84 I HN 0.454 nan 8.210 nan 0.000 0.430 85 Q N 6.549 126.355 119.800 0.011 0.000 2.330 85 Q HA 0.489 4.829 4.340 -0.000 0.000 0.269 85 Q C -1.377 174.633 176.000 0.016 0.000 1.022 85 Q CA -0.895 54.917 55.803 0.015 0.000 0.796 85 Q CB 1.757 30.508 28.738 0.020 0.000 1.271 85 Q HN 0.519 nan 8.270 nan 0.000 0.450 86 M N 4.794 124.404 119.600 0.016 0.000 2.288 86 M HA 0.255 4.735 4.480 -0.000 0.000 0.334 86 M C -1.571 174.741 176.300 0.020 0.000 1.150 86 M CA -2.395 52.915 55.300 0.016 0.000 1.118 86 M CB 0.494 33.102 32.600 0.014 0.000 1.501 86 M HN 0.489 nan 8.290 nan 0.000 0.462 87 P HA -0.143 nan 4.420 nan 0.000 0.220 87 P C 0.819 178.134 177.300 0.024 0.000 1.144 87 P CA 2.217 65.332 63.100 0.025 0.000 0.800 87 P CB -0.319 31.395 31.700 0.023 0.000 0.772 88 D N 1.594 122.006 120.400 0.020 0.000 2.091 88 D HA -0.156 4.483 4.640 -0.000 0.000 0.199 88 D C 1.493 177.806 176.300 0.021 0.000 0.980 88 D CA 1.063 55.075 54.000 0.019 0.000 0.831 88 D CB -1.212 39.598 40.800 0.016 0.000 0.987 88 D HN 0.474 nan 8.370 nan 0.000 0.460 89 E N 0.594 120.806 120.200 0.020 0.000 2.441 89 E HA 0.030 4.380 4.350 -0.000 0.000 0.210 89 E C 0.325 176.940 176.600 0.026 0.000 1.306 89 E CA -0.290 56.123 56.400 0.021 0.000 1.307 89 E CB -0.723 28.988 29.700 0.018 0.000 1.297 89 E HN 0.650 nan 8.360 nan 0.000 0.440 90 R N 0.892 121.411 120.500 0.031 0.000 2.387 90 R HA 0.445 4.785 4.340 -0.000 0.000 0.314 90 R C -2.656 173.670 176.300 0.043 0.000 0.958 90 R CA -2.256 53.867 56.100 0.038 0.000 0.846 90 R CB 0.773 31.099 30.300 0.044 0.000 1.147 90 R HN -0.118 nan 8.270 nan 0.000 0.447 91 P HA 0.209 nan 4.420 nan 0.000 0.272 91 P C -0.589 176.751 177.300 0.068 0.000 1.223 91 P CA -0.232 62.899 63.100 0.051 0.000 0.784 91 P CB 1.002 32.730 31.700 0.047 0.000 0.923 92 I N 1.944 122.557 120.570 0.071 0.000 2.499 92 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 92 I C -0.366 175.814 176.117 0.105 0.000 1.048 92 I CA -0.926 60.428 61.300 0.090 0.000 1.062 92 I CB 2.217 40.258 38.000 0.069 0.000 1.238 92 I HN 0.163 nan 8.210 nan 0.000 0.426 93 L N 6.185 127.503 121.223 0.159 0.000 2.365 93 L HA 0.573 4.913 4.340 -0.000 0.000 0.273 93 L C -0.928 176.076 176.870 0.223 0.000 1.000 93 L CA -0.592 54.356 54.840 0.180 0.000 0.819 93 L CB 2.001 44.177 42.059 0.194 0.000 1.284 93 L HN 0.635 nan 8.230 nan 0.000 0.418 94 K N 3.071 123.573 120.400 0.170 0.000 2.265 94 K HA 0.451 4.771 4.320 -0.000 0.000 0.267 94 K C 0.112 176.831 176.600 0.197 0.000 0.994 94 K CA -0.541 55.837 56.287 0.151 0.000 0.860 94 K CB 1.722 34.279 32.500 0.096 0.000 1.099 94 K HN 0.837 nan 8.250 nan 0.000 0.448 95 G N 2.303 111.249 108.800 0.243 0.000 2.639 95 G HA2 0.239 4.199 3.960 -0.000 0.000 0.312 95 G HA3 0.239 4.199 3.960 -0.000 0.000 0.312 95 G C -0.598 174.436 174.900 0.224 0.000 0.911 95 G CA -0.263 45.014 45.100 0.294 0.000 1.410 95 G HN 0.361 nan 8.290 nan 0.000 0.469 96 V N 3.806 123.808 119.914 0.146 0.000 2.547 96 V HA 0.716 4.836 4.120 -0.000 0.000 0.299 96 V C -0.356 175.767 176.094 0.049 0.000 1.040 96 V CA -1.077 61.294 62.300 0.119 0.000 0.913 96 V CB 1.448 33.325 31.823 0.090 0.000 0.992 96 V HN 0.700 nan 8.190 nan 0.000 0.449 97 R N 4.692 125.213 120.500 0.035 0.000 2.473 97 R HA 0.417 4.757 4.340 -0.000 0.000 0.303 97 R C -0.676 175.636 176.300 0.019 0.000 1.002 97 R CA -0.589 55.467 56.100 -0.074 0.000 0.884 97 R CB 1.088 31.156 30.300 -0.387 0.000 1.173 97 R HN 0.879 nan 8.270 nan 0.000 0.464 98 D N 2.614 123.022 120.400 0.013 0.000 2.870 98 D HA -0.210 4.430 4.640 -0.000 0.000 0.228 98 D C -0.225 176.105 176.300 0.050 0.000 1.147 98 D CA 0.887 54.906 54.000 0.032 0.000 0.757 98 D CB -0.491 40.333 40.800 0.040 0.000 1.091 98 D HN 0.851 nan 8.370 nan 0.000 0.429 99 N N -3.874 114.857 118.700 0.052 0.000 2.972 99 N HA -0.239 4.501 4.740 -0.000 0.000 0.225 99 N C 0.489 176.042 175.510 0.072 0.000 0.883 99 N CA 1.323 54.404 53.050 0.052 0.000 1.010 99 N CB -1.432 37.077 38.487 0.036 0.000 1.052 99 N HN 0.580 nan 8.380 nan 0.000 0.598 100 V N 1.279 121.262 119.914 0.116 0.000 2.353 100 V HA 0.316 4.436 4.120 -0.000 0.000 0.264 100 V C 0.258 176.486 176.094 0.223 0.000 1.049 100 V CA -0.138 62.250 62.300 0.147 0.000 0.896 100 V CB 0.427 32.374 31.823 0.206 0.000 1.025 100 V HN -0.030 nan 8.190 nan 0.000 0.475 101 D N 4.194 124.655 120.400 0.101 0.000 2.451 101 D HA 0.079 4.718 4.640 -0.000 0.000 0.254 101 D C 0.156 176.487 176.300 0.052 0.000 1.204 101 D CA 0.966 55.019 54.000 0.089 0.000 0.896 101 D CB 1.037 41.842 40.800 0.008 0.000 1.136 101 D HN 0.677 nan 8.370 nan 0.000 0.499 102 Y N 1.365 121.611 120.300 -0.091 0.000 2.539 102 Y HA 0.121 4.671 4.550 -0.000 0.000 0.284 102 Y C 0.015 175.572 175.900 -0.571 0.000 1.134 102 Y CA 0.369 58.301 58.100 -0.281 0.000 1.251 102 Y CB 0.366 38.739 38.460 -0.145 0.000 1.260 102 Y HN 0.332 nan 8.280 nan 0.000 0.528 103 Y N -1.385 118.928 120.300 0.021 0.000 2.512 103 Y HA 0.541 5.090 4.550 -0.000 0.000 0.348 103 Y C -0.957 174.743 175.900 -0.334 0.000 0.990 103 Y CA -1.771 56.193 58.100 -0.227 0.000 1.033 103 Y CB 2.169 40.413 38.460 -0.359 0.000 1.259 103 Y HN -0.405 nan 8.280 nan 0.000 0.461 104 V N 4.106 123.848 119.914 -0.287 0.000 2.482 104 V HA 0.543 4.663 4.120 -0.000 0.000 0.295 104 V C -1.954 173.981 176.094 -0.265 0.000 1.026 104 V CA -0.743 61.443 62.300 -0.191 0.000 0.856 104 V CB 0.540 32.327 31.823 -0.059 0.000 1.001 104 V HN 0.661 nan 8.190 nan 0.000 0.424 105 Y N 4.570 124.945 120.300 0.125 0.000 2.320 105 Y HA 0.559 5.109 4.550 -0.000 0.000 0.334 105 Y C 0.448 176.398 175.900 0.083 0.000 1.055 105 Y CA -0.507 57.660 58.100 0.111 0.000 1.143 105 Y CB 1.223 39.744 38.460 0.102 0.000 1.193 105 Y HN 0.657 nan 8.280 nan 0.000 0.477 106 N N 1.895 120.715 118.700 0.201 0.000 2.469 106 N HA 0.341 5.081 4.740 -0.000 0.000 0.253 106 N C -1.512 174.079 175.510 0.134 0.000 0.970 106 N CA -0.396 52.735 53.050 0.136 0.000 0.940 106 N CB 0.747 39.292 38.487 0.096 0.000 1.128 106 N HN 0.535 nan 8.380 nan 0.000 0.503 107 C N 3.477 122.845 119.300 0.113 0.000 2.555 107 C HA 0.296 4.756 4.460 -0.000 0.000 0.385 107 C C 0.994 176.026 174.990 0.071 0.000 1.296 107 C CA -0.863 58.209 59.018 0.090 0.000 1.757 107 C CB -1.563 26.220 27.740 0.072 0.000 2.445 107 C HN 0.558 nan 8.230 nan 0.000 0.571 108 L N 2.744 124.010 121.223 0.071 0.000 2.567 108 L HA 0.423 4.763 4.340 -0.000 0.000 0.238 108 L C 0.727 177.625 176.870 0.045 0.000 1.168 108 L CA -0.592 54.283 54.840 0.058 0.000 0.817 108 L CB 0.095 42.192 42.059 0.064 0.000 1.409 108 L HN 0.381 nan 8.230 nan 0.000 0.502 109 V N 1.724 121.660 119.914 0.036 0.000 2.681 109 V HA -0.035 4.085 4.120 -0.000 0.000 0.306 109 V C 0.154 176.264 176.094 0.027 0.000 1.077 109 V CA 0.720 63.036 62.300 0.027 0.000 1.224 109 V CB -0.055 31.779 31.823 0.019 0.000 0.879 109 V HN 0.592 nan 8.190 nan 0.000 0.494 110 R N 3.711 124.225 120.500 0.023 0.000 2.795 110 R HA 0.636 4.976 4.340 -0.000 0.000 0.275 110 R C -0.924 175.386 176.300 0.016 0.000 0.981 110 R CA -0.643 55.470 56.100 0.022 0.000 0.917 110 R CB 2.250 32.563 30.300 0.022 0.000 1.202 110 R HN 0.714 nan 8.270 nan 0.000 0.469 111 T N 0.254 114.816 114.554 0.015 0.000 2.952 111 T HA 0.227 4.577 4.350 -0.000 0.000 0.305 111 T C 0.416 175.123 174.700 0.011 0.000 1.064 111 T CA -0.636 61.470 62.100 0.011 0.000 1.008 111 T CB 1.520 70.392 68.868 0.007 0.000 1.078 111 T HN 0.551 nan 8.240 nan 0.000 0.459 112 K N 1.895 122.301 120.400 0.010 0.000 2.152 112 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 112 K C 1.970 178.577 176.600 0.010 0.000 1.048 112 K CA 0.932 57.225 56.287 0.010 0.000 0.933 112 K CB 0.054 32.560 32.500 0.009 0.000 0.721 112 K HN 0.372 nan 8.250 nan 0.000 0.447 113 R N 0.136 120.641 120.500 0.008 0.000 2.293 113 R HA -0.033 4.307 4.340 -0.000 0.000 0.219 113 R C 0.298 176.604 176.300 0.009 0.000 1.091 113 R CA 0.685 56.789 56.100 0.007 0.000 1.004 113 R CB -0.199 30.103 30.300 0.003 0.000 0.865 113 R HN 0.106 nan 8.270 nan 0.000 0.469 114 A N 0.395 123.223 122.820 0.013 0.000 2.893 114 A HA 0.414 4.734 4.320 -0.000 0.000 0.298 114 A C -2.276 175.322 177.584 0.024 0.000 1.227 114 A CA -0.976 51.074 52.037 0.020 0.000 0.845 114 A CB 1.245 20.256 19.000 0.019 0.000 1.430 114 A HN -0.125 nan 8.150 nan 0.000 0.493 115 P HA -0.152 nan 4.420 nan 0.000 0.217 115 P C 1.793 179.105 177.300 0.020 0.000 1.150 115 P CA 2.011 65.122 63.100 0.018 0.000 0.832 115 P CB 0.179 31.888 31.700 0.014 0.000 0.787 116 S N -0.972 114.745 115.700 0.028 0.000 2.465 116 S HA -0.118 4.352 4.470 -0.000 0.000 0.241 116 S C 0.866 175.496 174.600 0.049 0.000 1.000 116 S CA 0.281 58.498 58.200 0.028 0.000 0.964 116 S CB -1.311 61.914 63.200 0.041 0.000 0.763 116 S HN 0.031 nan 8.310 nan 0.000 0.512 117 L N 2.606 123.869 121.223 0.067 0.000 2.315 117 L HA 0.481 4.821 4.340 -0.000 0.000 0.283 117 L C -0.966 175.940 176.870 0.060 0.000 1.089 117 L CA -0.081 54.813 54.840 0.091 0.000 0.833 117 L CB 0.993 43.095 42.059 0.072 0.000 1.170 117 L HN 0.083 nan 8.230 nan 0.000 0.442 118 V N 7.982 127.935 119.914 0.064 0.000 2.385 118 V HA 0.416 4.536 4.120 -0.000 0.000 0.277 118 V C -2.284 173.852 176.094 0.071 0.000 1.012 118 V CA -0.980 61.346 62.300 0.042 0.000 0.832 118 V CB 1.333 33.155 31.823 -0.000 0.000 1.028 118 V HN 0.702 nan 8.190 nan 0.000 0.436 119 P HA 0.625 nan 4.420 nan 0.000 0.294 119 P C -1.191 176.171 177.300 0.102 0.000 1.294 119 P CA -0.384 62.778 63.100 0.103 0.000 0.827 119 P CB 2.175 33.930 31.700 0.091 0.000 0.992 120 L N 2.183 123.481 121.223 0.125 0.000 2.424 120 L HA 0.534 4.874 4.340 -0.000 0.000 0.258 120 L C -0.484 176.478 176.870 0.153 0.000 0.995 120 L CA -1.317 53.613 54.840 0.149 0.000 0.821 120 L CB 2.573 44.748 42.059 0.193 0.000 1.383 120 L HN 0.024 nan 8.230 nan 0.000 0.410 121 V N 2.681 122.687 119.914 0.154 0.000 2.334 121 V HA 0.350 4.470 4.120 -0.000 0.000 0.281 121 V C -0.305 175.878 176.094 0.148 0.000 1.016 121 V CA -0.519 61.857 62.300 0.127 0.000 0.832 121 V CB 1.890 33.772 31.823 0.098 0.000 0.999 121 V HN 0.417 nan 8.190 nan 0.000 0.439 122 V N 4.606 124.611 119.914 0.152 0.000 2.328 122 V HA 0.380 4.500 4.120 -0.000 0.000 0.278 122 V C -0.270 175.879 176.094 0.091 0.000 1.021 122 V CA -0.777 61.615 62.300 0.153 0.000 0.838 122 V CB 1.449 33.468 31.823 0.326 0.000 0.999 122 V HN 0.743 nan 8.190 nan 0.000 0.447 123 D N 3.960 124.367 120.400 0.011 0.000 2.316 123 D HA 0.274 4.914 4.640 -0.000 0.000 0.245 123 D C -0.183 176.100 176.300 -0.028 0.000 1.171 123 D CA 0.024 54.020 54.000 -0.007 0.000 0.856 123 D CB 2.092 42.871 40.800 -0.034 0.000 1.090 123 D HN 0.269 nan 8.370 nan 0.000 0.476 124 V N 4.245 124.160 119.914 0.001 0.000 2.348 124 V HA 0.128 4.248 4.120 -0.000 0.000 0.270 124 V C 1.209 177.173 176.094 -0.217 0.000 1.037 124 V CA -0.445 61.793 62.300 -0.104 0.000 0.872 124 V CB 1.019 32.906 31.823 0.108 0.000 1.002 124 V HN 0.433 nan 8.190 nan 0.000 0.464 125 L N 3.958 124.964 121.223 -0.362 0.000 2.783 125 L HA 0.279 4.619 4.340 -0.000 0.000 0.236 125 L C 0.706 177.324 176.870 -0.419 0.000 1.225 125 L CA 0.392 55.041 54.840 -0.319 0.000 1.026 125 L CB 0.174 42.067 42.059 -0.278 0.000 1.314 125 L HN 0.714 nan 8.230 nan 0.000 0.489 126 T N -1.241 113.068 114.554 -0.409 0.000 2.937 126 T HA 0.268 4.618 4.350 -0.000 0.000 0.297 126 T C -0.191 174.399 174.700 -0.184 0.000 0.991 126 T CA -0.624 61.252 62.100 -0.372 0.000 0.990 126 T CB 1.407 70.037 68.868 -0.397 0.000 0.991 126 T HN 0.307 nan 8.240 nan 0.000 0.440 127 D N 2.972 123.285 120.400 -0.146 0.000 2.463 127 D HA 0.167 4.807 4.640 -0.000 0.000 0.224 127 D C 0.171 176.425 176.300 -0.076 0.000 1.174 127 D CA -0.371 53.579 54.000 -0.083 0.000 0.829 127 D CB -0.057 40.699 40.800 -0.073 0.000 0.993 127 D HN 0.329 nan 8.370 nan 0.000 0.497 128 N N 1.030 119.689 118.700 -0.069 0.000 2.609 128 N HA 0.250 4.990 4.740 -0.000 0.000 0.234 128 N C -1.916 173.574 175.510 -0.033 0.000 1.001 128 N CA -2.274 50.748 53.050 -0.047 0.000 0.926 128 N CB 1.603 40.081 38.487 -0.016 0.000 1.130 128 N HN -0.230 nan 8.380 nan 0.000 0.510 129 P HA -0.154 nan 4.420 nan 0.000 0.218 129 P C 0.192 177.485 177.300 -0.013 0.000 1.152 129 P CA 1.278 64.274 63.100 -0.173 0.000 0.857 129 P CB 0.311 31.711 31.700 -0.499 0.000 0.787 130 D N -1.531 118.868 120.400 -0.001 0.000 2.350 130 D HA -0.106 4.534 4.640 -0.000 0.000 0.216 130 D C 1.262 177.608 176.300 0.078 0.000 0.968 130 D CA 0.845 54.871 54.000 0.044 0.000 0.894 130 D CB -0.669 40.147 40.800 0.028 0.000 0.909 130 D HN 0.202 nan 8.370 nan 0.000 0.520 131 D N 0.241 120.700 120.400 0.099 0.000 2.347 131 D HA 0.039 4.679 4.640 -0.000 0.000 0.213 131 D C 0.526 176.920 176.300 0.157 0.000 0.985 131 D CA 0.146 54.237 54.000 0.152 0.000 0.879 131 D CB -0.125 40.837 40.800 0.270 0.000 0.919 131 D HN 0.051 nan 8.370 nan 0.000 0.526 132 A N 1.381 124.290 122.820 0.148 0.000 2.532 132 A HA -0.102 4.218 4.320 -0.000 0.000 0.269 132 A C 1.544 179.198 177.584 0.117 0.000 1.079 132 A CA 0.221 52.336 52.037 0.130 0.000 0.800 132 A CB 0.169 19.261 19.000 0.152 0.000 1.000 132 A HN -0.092 nan 8.150 nan 0.000 0.522 133 K N 2.859 123.285 120.400 0.044 0.000 1.973 133 K HA 0.089 4.409 4.320 -0.000 0.000 0.212 133 K C -0.143 176.549 176.600 0.154 0.000 1.047 133 K CA 1.612 57.923 56.287 0.039 0.000 0.937 133 K CB -0.241 32.226 32.500 -0.055 0.000 0.721 133 K HN 0.907 nan 8.250 nan 0.000 0.440 134 F N -0.307 119.572 119.950 -0.119 0.000 2.162 134 F HA -0.197 4.330 4.527 -0.000 0.000 0.528 134 F C -0.807 174.896 175.800 -0.162 0.000 1.298 134 F CA -0.033 57.898 58.000 -0.116 0.000 1.692 134 F CB -0.842 38.121 39.000 -0.061 0.000 2.719 134 F HN 0.436 nan 8.300 nan 0.000 0.721 135 N N 1.118 119.781 118.700 -0.062 0.000 2.518 135 N HA 0.675 5.415 4.740 -0.000 0.000 0.284 135 N C -0.199 175.276 175.510 -0.058 0.000 1.230 135 N CA -0.317 52.654 53.050 -0.130 0.000 0.941 135 N CB 1.500 39.794 38.487 -0.322 0.000 1.219 135 N HN 0.350 nan 8.380 nan 0.000 0.560 136 S N -1.895 113.754 115.700 -0.086 0.000 2.519 136 S HA 0.508 4.978 4.470 -0.000 0.000 0.245 136 S C 0.761 175.326 174.600 -0.060 0.000 1.152 136 S CA -0.334 57.847 58.200 -0.032 0.000 1.175 136 S CB -1.559 61.630 63.200 -0.017 0.000 0.829 136 S HN 1.183 nan 8.310 nan 0.000 0.472 137 G N 1.767 110.458 108.800 -0.180 0.000 2.954 137 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.672 137 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.672 137 G C -0.659 174.122 174.900 -0.198 0.000 1.598 137 G CA -0.202 44.782 45.100 -0.193 0.000 1.063 137 G HN 0.947 nan 8.290 nan 0.000 0.584 138 H N -1.077 118.010 119.070 0.029 0.000 2.812 138 H HA 0.796 5.352 4.556 -0.000 0.000 0.355 138 H C 0.777 176.020 175.328 -0.141 0.000 1.207 138 H CA -0.663 55.379 56.048 -0.010 0.000 1.217 138 H CB 1.028 30.771 29.762 -0.033 0.000 1.874 138 H HN 1.116 nan 8.280 nan 0.000 0.581 139 A N 0.391 123.244 122.820 0.055 0.000 2.728 139 A HA 0.544 4.864 4.320 -0.000 0.000 0.258 139 A C 0.531 178.010 177.584 -0.174 0.000 1.454 139 A CA 0.563 52.525 52.037 -0.125 0.000 1.146 139 A CB -1.409 17.658 19.000 0.112 0.000 0.985 139 A HN 0.927 nan 8.150 nan 0.000 0.603 140 G N -0.536 108.129 108.800 -0.224 0.000 2.677 140 G HA2 0.451 4.411 3.960 -0.000 0.000 0.291 140 G HA3 0.451 4.411 3.960 -0.000 0.000 0.291 140 G C -1.122 173.563 174.900 -0.359 0.000 1.435 140 G CA -0.744 44.194 45.100 -0.271 0.000 0.826 140 G HN 0.171 nan 8.290 nan 0.000 0.491 141 N N 0.035 118.426 118.700 -0.513 0.000 2.458 141 N HA 0.461 5.201 4.740 -0.000 0.000 0.271 141 N C -0.730 174.272 175.510 -0.847 0.000 1.210 141 N CA -0.169 52.477 53.050 -0.673 0.000 0.978 141 N CB 2.158 40.289 38.487 -0.594 0.000 1.206 141 N HN 0.661 nan 8.380 nan 0.000 0.536 142 E N 0.291 120.079 120.200 -0.686 0.000 2.290 142 E HA 0.268 4.618 4.350 -0.000 0.000 0.274 142 E C -1.755 174.803 176.600 -0.069 0.000 0.889 142 E CA -0.485 55.697 56.400 -0.363 0.000 0.760 142 E CB 1.401 30.938 29.700 -0.273 0.000 1.206 142 E HN 0.345 nan 8.360 nan 0.000 0.419 143 F N 5.192 125.220 119.950 0.130 0.000 2.436 143 F HA 0.591 5.117 4.527 -0.000 0.000 0.340 143 F C -1.876 173.983 175.800 0.097 0.000 1.113 143 F CA -0.587 57.548 58.000 0.225 0.000 1.022 143 F CB 0.702 39.936 39.000 0.389 0.000 1.128 143 F HN 0.364 nan 8.300 nan 0.000 0.466 144 L N 6.523 127.212 121.223 -0.889 0.000 2.370 144 L HA 0.594 4.934 4.340 -0.000 0.000 0.266 144 L C -1.570 174.806 176.870 -0.822 0.000 1.002 144 L CA -0.649 53.747 54.840 -0.739 0.000 0.818 144 L CB 2.000 43.782 42.059 -0.461 0.000 1.325 144 L HN 0.635 nan 8.230 nan 0.000 0.418 145 F N 1.889 121.472 119.950 -0.611 0.000 2.573 145 F HA 0.612 5.139 4.527 -0.000 0.000 0.316 145 F C -0.909 174.771 175.800 -0.200 0.000 1.148 145 F CA -0.886 56.904 58.000 -0.350 0.000 0.940 145 F CB 1.554 40.443 39.000 -0.185 0.000 1.214 145 F HN 0.079 nan 8.300 nan 0.000 0.448 146 V N 8.005 127.451 119.914 -0.781 0.000 2.427 146 V HA 0.133 4.253 4.120 -0.000 0.000 0.268 146 V C 0.961 176.693 176.094 -0.602 0.000 1.046 146 V CA 0.048 62.016 62.300 -0.552 0.000 0.970 146 V CB 0.703 32.276 31.823 -0.416 0.000 1.001 146 V HN 0.913 nan 8.190 nan 0.000 0.476 147 L N 2.787 123.849 121.223 -0.268 0.000 2.130 147 L HA 0.239 4.579 4.340 -0.000 0.000 0.200 147 L C 0.757 177.572 176.870 -0.091 0.000 1.075 147 L CA 1.071 55.845 54.840 -0.110 0.000 0.768 147 L CB 0.236 42.304 42.059 0.014 0.000 0.933 147 L HN 0.596 nan 8.230 nan 0.000 0.451 148 E N -1.877 118.275 120.200 -0.079 0.000 2.356 148 E HA 0.543 4.893 4.350 -0.000 0.000 0.275 148 E C -0.203 176.362 176.600 -0.059 0.000 0.904 148 E CA 0.249 56.615 56.400 -0.057 0.000 0.757 148 E CB 2.059 31.742 29.700 -0.028 0.000 1.232 148 E HN 0.242 nan 8.360 nan 0.000 0.442 149 G N 1.830 110.600 108.800 -0.050 0.000 2.584 149 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.229 149 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.229 149 G C -0.709 174.164 174.900 -0.046 0.000 1.320 149 G CA -0.173 44.904 45.100 -0.039 0.000 0.891 149 G HN 0.570 nan 8.290 nan 0.000 0.573 150 E N -0.665 119.520 120.200 -0.024 0.000 2.224 150 E HA 0.560 4.909 4.350 -0.000 0.000 0.265 150 E C -0.278 176.332 176.600 0.017 0.000 0.878 150 E CA -0.944 55.448 56.400 -0.014 0.000 0.759 150 E CB 1.051 30.755 29.700 0.007 0.000 1.164 150 E HN 0.435 nan 8.360 nan 0.000 0.414 151 I N 2.908 123.477 120.570 -0.001 0.000 2.428 151 I HA 0.172 4.342 4.170 -0.000 0.000 0.296 151 I C -0.206 175.978 176.117 0.111 0.000 0.985 151 I CA -0.450 60.875 61.300 0.042 0.000 1.260 151 I CB 1.192 39.147 38.000 -0.076 0.000 1.389 151 I HN 0.654 nan 8.210 nan 0.000 0.484 152 H N 5.727 124.868 119.070 0.118 0.000 2.690 152 H HA 0.388 4.944 4.556 -0.000 0.000 0.280 152 H C -0.439 175.012 175.328 0.206 0.000 1.138 152 H CA -0.612 55.520 56.048 0.139 0.000 1.241 152 H CB 0.748 30.589 29.762 0.131 0.000 1.394 152 H HN 0.430 nan 8.280 nan 0.000 0.489 153 M N 3.991 123.581 119.600 -0.017 0.000 2.216 153 M HA 0.329 4.809 4.480 -0.000 0.000 0.356 153 M C -1.157 175.268 176.300 0.208 0.000 1.205 153 M CA 0.007 55.393 55.300 0.143 0.000 1.122 153 M CB 0.370 33.028 32.600 0.096 0.000 1.571 153 M HN 0.524 nan 8.290 nan 0.000 0.464 154 K N 5.055 125.624 120.400 0.281 0.000 2.578 154 K HA 0.496 4.816 4.320 -0.000 0.000 0.250 154 K C -1.901 174.848 176.600 0.248 0.000 0.955 154 K CA -0.436 55.971 56.287 0.200 0.000 0.825 154 K CB 1.600 34.152 32.500 0.087 0.000 1.151 154 K HN 0.854 nan 8.250 nan 0.000 0.432 155 W N 1.430 122.775 121.300 0.076 0.000 3.032 155 W HA 0.753 5.413 4.660 -0.000 0.000 0.341 155 W C 0.141 176.806 176.519 0.244 0.000 1.202 155 W CA -0.204 57.222 57.345 0.134 0.000 1.132 155 W CB 0.515 30.019 29.460 0.072 0.000 1.465 155 W HN 0.775 nan 8.180 nan 0.000 0.576 156 G N 1.060 110.096 108.800 0.394 0.000 2.826 156 G HA2 0.045 4.005 3.960 -0.000 0.000 0.233 156 G HA3 0.045 4.005 3.960 -0.000 0.000 0.233 156 G C -1.384 173.663 174.900 0.244 0.000 1.296 156 G CA 0.262 45.482 45.100 0.200 0.000 1.001 156 G HN 0.890 nan 8.290 nan 0.000 0.576 157 D N 0.954 121.396 120.400 0.070 0.000 2.947 157 D HA 0.458 5.098 4.640 -0.000 0.000 0.224 157 D C 0.082 176.126 176.300 -0.427 0.000 1.230 157 D CA -0.252 53.670 54.000 -0.131 0.000 0.871 157 D CB 1.347 42.093 40.800 -0.091 0.000 1.671 157 D HN 0.782 nan 8.370 nan 0.000 0.507 158 K N 2.175 121.939 120.400 -1.060 0.000 2.281 158 K HA 0.057 4.377 4.320 -0.000 0.000 0.255 158 K C -0.268 176.107 176.600 -0.375 0.000 1.300 158 K CA 0.556 56.315 56.287 -0.879 0.000 1.289 158 K CB 0.049 32.068 32.500 -0.803 0.000 0.778 158 K HN 0.277 nan 8.250 nan 0.000 0.500 162 K N 1.073 121.100 120.400 -0.623 0.000 2.382 162 K HA 0.324 4.644 4.320 -0.000 0.000 0.275 162 K C -0.057 175.949 176.600 -0.991 0.000 1.009 162 K CA 0.217 55.931 56.287 -0.956 0.000 0.970 162 K CB 0.600 32.166 32.500 -1.557 0.000 0.934 162 K HN 0.425 nan 8.250 nan 0.000 0.479 163 E N 0.392 120.269 120.200 -0.539 0.000 2.272 163 E HA 0.569 4.919 4.350 -0.000 0.000 0.269 163 E C -1.377 175.232 176.600 0.015 0.000 0.877 163 E CA -0.889 55.390 56.400 -0.202 0.000 0.755 163 E CB 2.115 31.746 29.700 -0.114 0.000 1.192 163 E HN 0.575 nan 8.360 nan 0.000 0.422 164 A N 2.810 125.714 122.820 0.139 0.000 2.422 164 A HA 0.541 4.860 4.320 -0.000 0.000 0.302 164 A C -1.449 176.108 177.584 -0.045 0.000 1.041 164 A CA -0.658 51.457 52.037 0.129 0.000 0.708 164 A CB 0.983 20.152 19.000 0.281 0.000 1.257 164 A HN 0.608 nan 8.150 nan 0.000 0.414 165 L N 3.800 125.011 121.223 -0.019 0.000 2.287 165 L HA 0.496 4.836 4.340 -0.000 0.000 0.280 165 L C -1.172 175.694 176.870 -0.006 0.000 1.055 165 L CA -0.544 54.295 54.840 -0.001 0.000 0.863 165 L CB 0.078 42.168 42.059 0.051 0.000 1.245 165 L HN 0.643 nan 8.230 nan 0.000 0.432 166 L N 7.707 128.910 121.223 -0.033 0.000 2.283 166 L HA 0.411 4.751 4.340 -0.000 0.000 0.287 166 L C -1.869 174.956 176.870 -0.075 0.000 1.073 166 L CA -1.773 53.025 54.840 -0.069 0.000 0.822 166 L CB 0.179 42.165 42.059 -0.121 0.000 1.186 166 L HN 0.434 nan 8.230 nan 0.000 0.436 167 P HA 0.079 nan 4.420 nan 0.000 0.275 167 P C -0.139 177.087 177.300 -0.123 0.000 1.270 167 P CA -0.411 62.648 63.100 -0.069 0.000 0.791 167 P CB 0.424 32.097 31.700 -0.046 0.000 1.089 168 T N -0.389 114.093 114.554 -0.119 0.000 2.930 168 T HA 0.355 4.705 4.350 -0.000 0.000 0.306 168 T C 1.322 175.892 174.700 -0.218 0.000 1.045 168 T CA 1.411 63.404 62.100 -0.179 0.000 1.134 168 T CB -0.402 68.394 68.868 -0.119 0.000 0.961 168 T HN 0.831 nan 8.240 nan 0.000 0.545 169 G N 1.068 109.617 108.800 -0.418 0.000 2.176 169 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.253 169 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.253 169 G C 0.245 174.960 174.900 -0.308 0.000 0.979 169 G CA -0.052 44.816 45.100 -0.388 0.000 0.641 169 G HN 1.154 nan 8.290 nan 0.000 0.530 170 A N -0.025 122.592 122.820 -0.338 0.000 2.322 170 A HA 0.835 5.155 4.320 -0.000 0.000 0.269 170 A C 0.642 178.122 177.584 -0.173 0.000 1.094 170 A CA 0.869 52.801 52.037 -0.175 0.000 0.807 170 A CB 0.780 19.688 19.000 -0.154 0.000 1.047 170 A HN 1.921 nan 8.150 nan 0.000 0.487 171 S N 0.725 116.426 115.700 0.001 0.000 2.549 171 S HA 0.789 5.259 4.470 -0.000 0.000 0.280 171 S C -0.534 174.054 174.600 -0.022 0.000 1.109 171 S CA -0.543 57.686 58.200 0.048 0.000 0.905 171 S CB 1.354 64.778 63.200 0.372 0.000 1.081 171 S HN 1.392 nan 8.310 nan 0.000 0.477 172 M N 0.824 120.349 119.600 -0.124 0.000 2.569 172 M HA 0.794 5.274 4.480 -0.000 0.000 0.279 172 M C -2.067 174.247 176.300 0.023 0.000 1.253 172 M CA -0.909 54.343 55.300 -0.081 0.000 0.867 172 M CB 1.861 34.322 32.600 -0.233 0.000 1.727 172 M HN 0.600 nan 8.290 nan 0.000 0.467 173 F N 2.333 122.235 119.950 -0.080 0.000 2.444 173 F HA 0.773 5.300 4.527 -0.000 0.000 0.342 173 F C -1.679 174.034 175.800 -0.145 0.000 1.121 173 F CA -0.739 57.248 58.000 -0.021 0.000 0.997 173 F CB 1.676 40.705 39.000 0.049 0.000 1.130 173 F HN 0.428 nan 8.300 nan 0.000 0.454 174 V N 6.124 125.507 119.914 -0.886 0.000 2.376 174 V HA 0.263 4.383 4.120 -0.000 0.000 0.287 174 V C 0.035 175.539 176.094 -0.983 0.000 1.015 174 V CA -0.993 60.840 62.300 -0.778 0.000 0.834 174 V CB 1.105 32.557 31.823 -0.620 0.000 1.001 174 V HN 0.808 nan 8.190 nan 0.000 0.428 175 E N 3.490 123.233 120.200 -0.762 0.000 2.422 175 E HA 0.107 4.457 4.350 -0.000 0.000 0.260 175 E C 0.435 176.874 176.600 -0.268 0.000 1.108 175 E CA -0.360 55.759 56.400 -0.469 0.000 0.943 175 E CB 0.763 30.409 29.700 -0.090 0.000 0.961 175 E HN 0.883 nan 8.360 nan 0.000 0.443 176 E N 2.896 122.956 120.200 -0.233 0.000 2.436 176 E HA -0.162 4.188 4.350 -0.000 0.000 0.262 176 E C -0.304 176.171 176.600 -0.209 0.000 1.063 176 E CA -0.164 56.058 56.400 -0.295 0.000 0.944 176 E CB 0.293 29.700 29.700 -0.488 0.000 0.950 176 E HN 0.697 nan 8.360 nan 0.000 0.444 177 H N -1.474 117.631 119.070 0.059 0.000 3.612 177 H HA -0.155 4.401 4.556 -0.000 0.000 0.212 177 H C -0.417 174.942 175.328 0.051 0.000 1.041 177 H CA 0.986 57.060 56.048 0.043 0.000 1.205 177 H CB -1.983 27.801 29.762 0.038 0.000 1.159 177 H HN 0.347 nan 8.280 nan 0.000 0.323 178 V N 4.554 124.548 119.914 0.133 0.000 2.389 178 V HA 0.193 4.313 4.120 -0.000 0.000 0.264 178 V C -1.485 174.740 176.094 0.219 0.000 1.049 178 V CA -1.054 61.342 62.300 0.160 0.000 0.932 178 V CB 1.480 33.369 31.823 0.109 0.000 1.011 178 V HN 0.011 nan 8.190 nan 0.000 0.475 179 P HA 0.229 nan 4.420 nan 0.000 0.271 179 P C -0.856 176.600 177.300 0.260 0.000 1.216 179 P CA 0.332 63.537 63.100 0.175 0.000 0.776 179 P CB 0.689 32.528 31.700 0.232 0.000 0.881 180 H N 0.367 119.407 119.070 -0.049 0.000 2.990 180 H HA 0.852 5.408 4.556 -0.000 0.000 0.343 180 H C -1.698 173.344 175.328 -0.477 0.000 1.270 180 H CA -1.303 54.615 56.048 -0.217 0.000 1.118 180 H CB 1.515 31.266 29.762 -0.017 0.000 1.861 180 H HN 0.626 nan 8.280 nan 0.000 0.544 181 A N 0.671 123.265 122.820 -0.378 0.000 2.610 181 A HA 0.699 5.019 4.320 -0.000 0.000 0.291 181 A C -1.927 175.680 177.584 0.039 0.000 1.086 181 A CA -0.466 51.340 52.037 -0.385 0.000 0.677 181 A CB 1.868 20.445 19.000 -0.704 0.000 1.278 181 A HN 0.891 nan 8.150 nan 0.000 0.414 182 F N -1.632 118.341 119.950 0.039 0.000 2.744 182 F HA 0.818 5.345 4.527 -0.000 0.000 0.311 182 F C -0.362 175.605 175.800 0.279 0.000 1.144 182 F CA -0.026 58.069 58.000 0.159 0.000 0.938 182 F CB 1.084 40.161 39.000 0.128 0.000 1.292 182 F HN 1.184 nan 8.300 nan 0.000 0.444 183 T N -0.715 114.119 114.554 0.467 0.000 2.681 183 T HA 0.890 5.240 4.350 -0.000 0.000 0.296 183 T C -0.818 174.045 174.700 0.271 0.000 1.157 183 T CA -0.534 61.750 62.100 0.306 0.000 1.025 183 T CB 1.176 70.134 68.868 0.151 0.000 1.441 183 T HN 1.580 nan 8.240 nan 0.000 0.504 184 A N 0.497 123.391 122.820 0.124 0.000 2.302 184 A HA 0.814 5.134 4.320 -0.000 0.000 0.285 184 A C 0.854 178.481 177.584 0.073 0.000 1.105 184 A CA -0.327 51.762 52.037 0.087 0.000 0.816 184 A CB -0.318 18.691 19.000 0.014 0.000 1.067 184 A HN 1.676 nan 8.150 nan 0.000 0.489 185 A N 1.352 124.221 122.820 0.083 0.000 2.561 185 A HA 0.347 4.667 4.320 -0.000 0.000 0.234 185 A C 0.707 178.297 177.584 0.010 0.000 1.055 185 A CA 0.152 52.236 52.037 0.078 0.000 0.756 185 A CB -0.299 18.747 19.000 0.077 0.000 0.986 185 A HN 0.967 nan 8.150 nan 0.000 0.505 186 K N 1.830 122.219 120.400 -0.017 0.000 2.397 186 K HA 0.088 4.408 4.320 -0.000 0.000 0.263 186 K C 1.284 177.868 176.600 -0.026 0.000 1.143 186 K CA 1.679 57.942 56.287 -0.040 0.000 1.207 186 K CB -1.113 31.367 32.500 -0.034 0.000 0.804 186 K HN 2.007 nan 8.250 nan 0.000 0.494 187 G N 2.930 111.708 108.800 -0.037 0.000 2.166 187 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 187 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 187 G C 0.607 175.489 174.900 -0.030 0.000 0.986 187 G CA 0.979 46.059 45.100 -0.034 0.000 0.683 187 G HN 0.925 nan 8.290 nan 0.000 0.527 188 T N -2.627 111.910 114.554 -0.028 0.000 3.144 188 T HA 0.472 4.822 4.350 -0.000 0.000 0.249 188 T C 2.422 177.100 174.700 -0.037 0.000 1.089 188 T CA 1.400 63.485 62.100 -0.025 0.000 0.989 188 T CB 0.457 69.317 68.868 -0.014 0.000 0.992 188 T HN 2.150 nan 8.240 nan 0.000 0.540 189 G N 1.718 110.488 108.800 -0.051 0.000 4.655 189 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 189 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 189 G C 0.314 175.163 174.900 -0.084 0.000 1.403 189 G CA 0.565 45.624 45.100 -0.068 0.000 0.931 189 G HN 1.819 nan 8.290 nan 0.000 0.654 190 S N -0.839 114.822 115.700 -0.064 0.000 2.567 190 S HA 0.953 5.423 4.470 -0.000 0.000 0.270 190 S C -0.614 173.963 174.600 -0.038 0.000 1.152 190 S CA 0.422 58.582 58.200 -0.068 0.000 0.835 190 S CB 1.560 64.712 63.200 -0.080 0.000 1.115 190 S HN 2.407 nan 8.310 nan 0.000 0.459 191 A N 0.895 123.701 122.820 -0.025 0.000 2.569 191 A HA 0.934 5.254 4.320 -0.000 0.000 0.290 191 A C -1.254 176.329 177.584 -0.003 0.000 1.136 191 A CA -0.884 51.146 52.037 -0.012 0.000 0.710 191 A CB 1.863 20.866 19.000 0.005 0.000 1.303 191 A HN 1.060 nan 8.150 nan 0.000 0.413 192 K N 0.205 120.595 120.400 -0.017 0.000 2.482 192 K HA 0.649 4.969 4.320 -0.000 0.000 0.251 192 K C -2.094 174.481 176.600 -0.040 0.000 0.936 192 K CA -0.620 55.663 56.287 -0.007 0.000 0.791 192 K CB 1.479 33.977 32.500 -0.003 0.000 1.213 192 K HN 0.915 nan 8.250 nan 0.000 0.428 193 L N 2.241 123.450 121.223 -0.024 0.000 2.472 193 L HA 0.590 4.930 4.340 -0.000 0.000 0.260 193 L C -1.043 175.827 176.870 0.001 0.000 0.963 193 L CA -0.889 53.908 54.840 -0.072 0.000 0.829 193 L CB 1.081 43.019 42.059 -0.203 0.000 1.348 193 L HN 0.690 nan 8.230 nan 0.000 0.408 194 I N 2.067 122.659 120.570 0.037 0.000 2.331 194 I HA 0.845 5.015 4.170 -0.000 0.000 0.292 194 I C -0.397 175.738 176.117 0.029 0.000 0.998 194 I CA -0.407 60.945 61.300 0.087 0.000 1.267 194 I CB 1.370 39.466 38.000 0.160 0.000 1.386 194 I HN 1.030 nan 8.210 nan 0.000 0.476 195 A N 7.341 130.198 122.820 0.063 0.000 2.330 195 A HA 0.689 5.009 4.320 -0.000 0.000 0.313 195 A C -1.243 176.418 177.584 0.128 0.000 1.124 195 A CA -0.467 51.595 52.037 0.042 0.000 0.774 195 A CB 1.467 20.498 19.000 0.052 0.000 1.198 195 A HN 0.491 nan 8.150 nan 0.000 0.465 196 V N 4.365 124.403 119.914 0.207 0.000 2.349 196 V HA 0.266 4.386 4.120 -0.000 0.000 0.284 196 V C -0.251 176.031 176.094 0.314 0.000 1.014 196 V CA -0.917 61.550 62.300 0.279 0.000 0.826 196 V CB 1.171 33.212 31.823 0.363 0.000 1.009 196 V HN 0.883 nan 8.190 nan 0.000 0.431 197 N N 4.916 123.697 118.700 0.134 0.000 2.472 197 N HA 0.627 5.367 4.740 -0.000 0.000 0.277 197 N C -0.766 174.801 175.510 0.095 0.000 1.081 197 N CA 0.072 53.090 53.050 -0.053 0.000 0.973 197 N CB 1.922 40.282 38.487 -0.211 0.000 1.105 197 N HN 0.630 nan 8.380 nan 0.000 0.470 198 F N 0.000 119.926 119.950 -0.039 0.000 2.286 198 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 198 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 198 F CB 0.000 39.006 39.000 0.010 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574