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 2bnn_1_B DATA FIRST_RESID 5 DATA SEQUENCE KTASTGFAEL LKDRREQVKM DHAALASLLG ETPETVAAWE NGEGGELTLT DATA SEQUENCE QLGRIAHVLG TSIGALTPPA GNDLDDGVII QMPDERPILK GVXXXXXYYV DATA SEQUENCE YNCLVRTKRA PSLVPLVVDV LTDNPDDAKF NSGHAGNEFL FVLEGEIHMK DATA SEQUENCE WGDKENPKEA LLPTGASMFV EEHVPHAFTA AKGTGSAKLI AVNF 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.615 176.600 0.025 0.000 0.988 5 K CA 0.000 56.300 56.287 0.022 0.000 0.838 5 K CB 0.000 32.510 32.500 0.017 0.000 1.064 6 T N -0.226 114.344 114.554 0.026 0.000 2.932 6 T HA 0.468 4.818 4.350 -0.000 0.000 0.312 6 T C 1.443 176.165 174.700 0.038 0.000 1.071 6 T CA 0.019 62.135 62.100 0.027 0.000 1.128 6 T CB 1.373 70.258 68.868 0.027 0.000 0.984 6 T HN 0.484 nan 8.240 nan 0.000 0.549 7 A N 3.105 125.941 122.820 0.027 0.000 1.903 7 A HA -0.136 4.183 4.320 -0.000 0.000 0.219 7 A C 2.695 180.325 177.584 0.075 0.000 1.191 7 A CA 2.555 54.610 52.037 0.029 0.000 0.638 7 A CB -1.483 17.508 19.000 -0.016 0.000 0.823 7 A HN 1.338 nan 8.150 nan 0.000 0.451 8 S N -1.913 113.829 115.700 0.070 0.000 2.436 8 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 8 S C 1.719 176.412 174.600 0.156 0.000 1.014 8 S CA 1.547 59.824 58.200 0.128 0.000 0.950 8 S CB -0.725 62.526 63.200 0.086 0.000 0.784 8 S HN 0.486 nan 8.310 nan 0.000 0.504 9 T N 1.722 116.337 114.554 0.101 0.000 2.896 9 T HA 0.164 4.514 4.350 -0.000 0.000 0.263 9 T C 2.039 176.785 174.700 0.075 0.000 1.050 9 T CA 1.078 63.225 62.100 0.079 0.000 1.140 9 T CB -0.900 67.999 68.868 0.053 0.000 0.877 9 T HN 0.588 nan 8.240 nan 0.000 0.457 10 G N 1.072 109.923 108.800 0.084 0.000 2.433 10 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 10 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 10 G C 1.361 176.322 174.900 0.102 0.000 1.186 10 G CA 0.605 45.753 45.100 0.079 0.000 0.779 10 G HN 0.454 nan 8.290 nan 0.000 0.543 11 F N 2.597 122.548 119.950 0.002 0.000 2.095 11 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 11 F C 2.810 178.626 175.800 0.028 0.000 1.104 11 F CA 1.425 59.424 58.000 -0.002 0.000 1.232 11 F CB -0.467 38.511 39.000 -0.036 0.000 0.987 11 F HN 0.241 nan 8.300 nan 0.000 0.475 12 A N 0.064 122.860 122.820 -0.041 0.000 1.892 12 A HA -0.266 4.053 4.320 -0.000 0.000 0.218 12 A C 2.131 179.639 177.584 -0.127 0.000 1.188 12 A CA 2.201 54.179 52.037 -0.097 0.000 0.631 12 A CB -1.006 18.024 19.000 0.051 0.000 0.822 12 A HN 0.593 nan 8.150 nan 0.000 0.447 13 E N -0.473 119.688 120.200 -0.066 0.000 2.072 13 E HA -0.065 4.284 4.350 -0.000 0.000 0.190 13 E C 1.989 178.544 176.600 -0.075 0.000 0.982 13 E CA 1.043 57.415 56.400 -0.046 0.000 0.803 13 E CB -0.231 29.461 29.700 -0.013 0.000 0.755 13 E HN 0.617 nan 8.360 nan 0.000 0.453 14 L N 0.549 121.714 121.223 -0.096 0.000 2.093 14 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 14 L C 2.455 179.240 176.870 -0.142 0.000 1.085 14 L CA 0.322 55.110 54.840 -0.086 0.000 0.755 14 L CB -0.281 41.756 42.059 -0.037 0.000 0.904 14 L HN 0.189 nan 8.230 nan 0.000 0.435 15 L N 0.398 121.437 121.223 -0.307 0.000 2.017 15 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 15 L C 2.590 179.383 176.870 -0.129 0.000 1.073 15 L CA 1.891 56.538 54.840 -0.321 0.000 0.745 15 L CB -0.590 41.060 42.059 -0.682 0.000 0.894 15 L HN 0.149 nan 8.230 nan 0.000 0.432 16 K N -0.780 119.561 120.400 -0.099 0.000 2.032 16 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 16 K C 1.785 178.362 176.600 -0.038 0.000 1.048 16 K CA 1.877 58.143 56.287 -0.034 0.000 0.927 16 K CB -0.255 32.238 32.500 -0.012 0.000 0.712 16 K HN 0.416 nan 8.250 nan 0.000 0.441 17 D N 0.329 120.703 120.400 -0.043 0.000 2.092 17 D HA -0.187 4.452 4.640 -0.000 0.000 0.193 17 D C 2.091 178.374 176.300 -0.028 0.000 0.994 17 D CA 1.132 55.113 54.000 -0.032 0.000 0.828 17 D CB -0.256 40.528 40.800 -0.027 0.000 0.963 17 D HN 0.121 nan 8.370 nan 0.000 0.450 18 R N 1.357 121.839 120.500 -0.031 0.000 2.080 18 R HA -0.077 4.262 4.340 -0.000 0.000 0.236 18 R C 2.188 178.480 176.300 -0.015 0.000 1.137 18 R CA 1.543 57.632 56.100 -0.018 0.000 0.943 18 R CB -0.608 29.685 30.300 -0.012 0.000 0.846 18 R HN 0.089 nan 8.270 nan 0.000 0.431 19 R N 0.416 120.907 120.500 -0.014 0.000 2.096 19 R HA -0.166 4.174 4.340 -0.000 0.000 0.240 19 R C 1.988 178.270 176.300 -0.030 0.000 1.139 19 R CA 2.203 58.297 56.100 -0.011 0.000 0.952 19 R CB -0.238 30.062 30.300 -0.000 0.000 0.854 19 R HN 0.419 nan 8.270 nan 0.000 0.436 20 E N -0.030 120.146 120.200 -0.040 0.000 2.077 20 E HA -0.247 4.102 4.350 -0.000 0.000 0.193 20 E C 2.094 178.675 176.600 -0.031 0.000 0.989 20 E CA 1.100 57.474 56.400 -0.044 0.000 0.800 20 E CB -0.075 29.598 29.700 -0.045 0.000 0.746 20 E HN 0.450 nan 8.360 nan 0.000 0.452 21 Q N 0.694 120.479 119.800 -0.024 0.000 2.181 21 Q HA -0.144 4.196 4.340 -0.000 0.000 0.205 21 Q C 1.940 177.930 176.000 -0.017 0.000 0.980 21 Q CA 1.679 57.471 55.803 -0.018 0.000 0.862 21 Q CB 0.197 28.926 28.738 -0.014 0.000 0.905 21 Q HN 0.301 nan 8.270 nan 0.000 0.429 22 V N -3.417 116.487 119.914 -0.017 0.000 3.444 22 V HA 0.212 4.332 4.120 -0.000 0.000 0.308 22 V C 0.021 176.103 176.094 -0.019 0.000 1.371 22 V CA -0.156 62.134 62.300 -0.016 0.000 1.141 22 V CB 0.403 32.218 31.823 -0.013 0.000 1.037 22 V HN 0.179 nan 8.190 nan 0.000 0.433 23 K N -1.341 119.045 120.400 -0.025 0.000 3.446 23 K HA -0.197 4.123 4.320 -0.000 0.000 0.312 23 K C 0.107 176.686 176.600 -0.035 0.000 1.329 23 K CA 1.265 57.534 56.287 -0.029 0.000 0.935 23 K CB -2.257 30.230 32.500 -0.023 0.000 1.281 23 K HN 0.653 nan 8.250 nan 0.000 0.457 24 M N 2.052 121.631 119.600 -0.034 0.000 2.217 24 M HA 0.044 4.524 4.480 -0.000 0.000 0.354 24 M C 0.829 177.086 176.300 -0.072 0.000 1.225 24 M CA -0.056 55.223 55.300 -0.036 0.000 1.137 24 M CB 0.624 33.216 32.600 -0.014 0.000 1.576 24 M HN 0.075 nan 8.290 nan 0.000 0.461 25 D N 0.347 120.702 120.400 -0.076 0.000 2.432 25 D HA 0.123 4.763 4.640 -0.000 0.000 0.258 25 D C 0.561 176.805 176.300 -0.092 0.000 1.146 25 D CA -0.231 53.686 54.000 -0.138 0.000 1.015 25 D CB 0.332 41.070 40.800 -0.102 0.000 1.107 25 D HN 0.604 nan 8.370 nan 0.000 0.529 26 H N -0.436 118.617 119.070 -0.030 0.000 2.353 26 H HA -0.112 4.443 4.556 -0.001 0.000 0.298 26 H C 1.990 177.287 175.328 -0.050 0.000 1.103 26 H CA 1.904 57.923 56.048 -0.048 0.000 1.293 26 H CB 0.023 29.745 29.762 -0.065 0.000 1.372 26 H HN 0.548 nan 8.280 nan 0.000 0.501 27 A N 1.169 124.037 122.820 0.081 0.000 1.865 27 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 27 A C 2.573 180.169 177.584 0.021 0.000 1.191 27 A CA 1.743 53.799 52.037 0.031 0.000 0.623 27 A CB -1.186 17.824 19.000 0.017 0.000 0.826 27 A HN 0.490 nan 8.150 nan 0.000 0.444 28 A N -0.626 122.204 122.820 0.016 0.000 1.858 28 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 28 A C 2.163 179.764 177.584 0.029 0.000 1.190 28 A CA 1.845 53.891 52.037 0.015 0.000 0.617 28 A CB -0.756 18.246 19.000 0.004 0.000 0.827 28 A HN 0.783 nan 8.150 nan 0.000 0.443 29 L N -0.138 121.109 121.223 0.041 0.000 2.042 29 L HA -0.091 4.248 4.340 -0.000 0.000 0.210 29 L C 2.645 179.557 176.870 0.071 0.000 1.076 29 L CA 2.271 57.152 54.840 0.070 0.000 0.749 29 L CB -0.899 41.218 42.059 0.097 0.000 0.893 29 L HN 0.362 nan 8.230 nan 0.000 0.432 30 A N -0.793 122.046 122.820 0.032 0.000 1.902 30 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 30 A C 2.482 180.078 177.584 0.020 0.000 1.181 30 A CA 2.093 54.126 52.037 -0.008 0.000 0.623 30 A CB -1.209 17.758 19.000 -0.055 0.000 0.818 30 A HN 0.689 nan 8.150 nan 0.000 0.443 31 S N 0.016 115.731 115.700 0.024 0.000 2.420 31 S HA -0.108 4.362 4.470 -0.000 0.000 0.237 31 S C 1.541 176.168 174.600 0.046 0.000 1.023 31 S CA 1.591 59.808 58.200 0.028 0.000 0.991 31 S CB -0.644 62.569 63.200 0.023 0.000 0.792 31 S HN 0.454 nan 8.310 nan 0.000 0.488 32 L N -0.098 121.163 121.223 0.063 0.000 2.591 32 L HA 0.377 4.716 4.340 -0.000 0.000 0.228 32 L C 1.331 178.266 176.870 0.108 0.000 1.133 32 L CA 0.289 55.178 54.840 0.081 0.000 0.880 32 L CB -0.098 42.011 42.059 0.084 0.000 1.033 32 L HN 0.322 nan 8.230 nan 0.000 0.450 33 L N -1.348 119.943 121.223 0.113 0.000 3.360 33 L HA 0.337 4.677 4.340 -0.000 0.000 0.303 33 L C 1.074 178.023 176.870 0.131 0.000 1.218 33 L CA 0.114 55.047 54.840 0.156 0.000 1.059 33 L CB 0.736 42.950 42.059 0.257 0.000 1.468 33 L HN 0.208 nan 8.230 nan 0.000 0.614 34 G N 1.076 109.926 108.800 0.084 0.000 2.225 34 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.264 34 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.264 34 G C -0.084 174.850 174.900 0.056 0.000 1.060 34 G CA 0.224 45.362 45.100 0.064 0.000 0.833 34 G HN 0.303 nan 8.290 nan 0.000 0.498 35 E N -0.637 119.579 120.200 0.026 0.000 2.423 35 E HA 0.658 5.008 4.350 -0.000 0.000 0.269 35 E C 0.539 177.093 176.600 -0.077 0.000 0.948 35 E CA -0.002 56.375 56.400 -0.038 0.000 0.802 35 E CB 1.107 30.736 29.700 -0.119 0.000 1.339 35 E HN 0.469 nan 8.360 nan 0.000 0.445 36 T N -2.492 111.991 114.554 -0.117 0.000 2.899 36 T HA 0.299 4.649 4.350 -0.000 0.000 0.284 36 T C -1.996 172.605 174.700 -0.166 0.000 1.004 36 T CA -1.694 60.338 62.100 -0.112 0.000 1.043 36 T CB 1.217 70.025 68.868 -0.099 0.000 1.013 36 T HN -0.001 nan 8.240 nan 0.000 0.518 37 P HA -0.088 nan 4.420 nan 0.000 0.216 37 P C 1.383 178.541 177.300 -0.236 0.000 1.150 37 P CA 0.971 63.999 63.100 -0.121 0.000 0.837 37 P CB 0.098 31.777 31.700 -0.034 0.000 0.786 38 E N -0.974 119.107 120.200 -0.199 0.000 2.150 38 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 38 E C 1.509 177.935 176.600 -0.291 0.000 0.985 38 E CA 1.363 57.633 56.400 -0.216 0.000 0.814 38 E CB -0.390 29.228 29.700 -0.137 0.000 0.752 38 E HN 0.094 nan 8.360 nan 0.000 0.466 39 T N 0.102 114.454 114.554 -0.337 0.000 2.777 39 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 39 T C 1.839 175.999 174.700 -0.899 0.000 1.040 39 T CA 1.164 62.973 62.100 -0.486 0.000 1.141 39 T CB -0.082 68.528 68.868 -0.429 0.000 0.868 39 T HN 0.030 nan 8.240 nan 0.000 0.444 40 V N 1.695 121.069 119.914 -0.900 0.000 2.407 40 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 40 V C 2.829 178.632 176.094 -0.485 0.000 1.055 40 V CA 1.658 63.439 62.300 -0.864 0.000 1.049 40 V CB -1.088 30.475 31.823 -0.433 0.000 0.662 40 V HN 0.516 nan 8.190 nan 0.000 0.455 41 A N -0.186 122.266 122.820 -0.614 0.000 1.972 41 A HA -0.107 4.212 4.320 -0.000 0.000 0.219 41 A C 2.388 179.825 177.584 -0.245 0.000 1.169 41 A CA 2.036 53.711 52.037 -0.604 0.000 0.635 41 A CB -0.598 18.011 19.000 -0.652 0.000 0.810 41 A HN 0.568 nan 8.150 nan 0.000 0.446 42 A N -1.081 121.605 122.820 -0.223 0.000 1.872 42 A HA -0.061 4.258 4.320 -0.000 0.000 0.214 42 A C 1.933 179.593 177.584 0.126 0.000 1.187 42 A CA 1.303 53.304 52.037 -0.060 0.000 0.614 42 A CB -0.819 18.140 19.000 -0.068 0.000 0.826 42 A HN 0.694 nan 8.150 nan 0.000 0.442 43 W N 0.482 121.801 121.300 0.032 0.000 2.304 43 W HA -0.156 4.504 4.660 -0.001 0.000 0.315 43 W C 1.975 178.527 176.519 0.055 0.000 1.233 43 W CA 1.240 58.655 57.345 0.116 0.000 1.261 43 W CB -1.223 28.356 29.460 0.198 0.000 1.150 43 W HN 0.507 nan 8.180 nan 0.000 0.494 44 E N -0.832 119.499 120.200 0.219 0.000 2.516 44 E HA -0.150 4.200 4.350 -0.000 0.000 0.199 44 E C 1.009 177.653 176.600 0.073 0.000 1.069 44 E CA 0.452 56.909 56.400 0.095 0.000 0.876 44 E CB -0.384 29.372 29.700 0.092 0.000 0.843 44 E HN 0.188 nan 8.360 nan 0.000 0.530 45 N N -0.761 117.990 118.700 0.084 0.000 2.238 45 N HA 0.081 4.821 4.740 -0.000 0.000 0.222 45 N C 0.366 175.928 175.510 0.086 0.000 1.133 45 N CA 0.526 53.613 53.050 0.063 0.000 0.854 45 N CB 0.983 39.490 38.487 0.033 0.000 1.041 45 N HN 0.125 nan 8.380 nan 0.000 0.510 46 G N 0.341 109.217 108.800 0.126 0.000 2.141 46 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.242 46 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.242 46 G C 0.332 175.321 174.900 0.150 0.000 0.982 46 G CA 0.129 45.309 45.100 0.133 0.000 0.662 46 G HN 0.509 nan 8.290 nan 0.000 0.527 47 E N 0.067 120.383 120.200 0.193 0.000 2.394 47 E HA 0.355 4.705 4.350 -0.000 0.000 0.191 47 E C 1.947 178.709 176.600 0.269 0.000 1.044 47 E CA 0.230 56.747 56.400 0.194 0.000 0.939 47 E CB 0.200 29.998 29.700 0.163 0.000 1.089 47 E HN 0.419 nan 8.360 nan 0.000 0.456 48 G N 0.211 109.162 108.800 0.251 0.000 3.141 48 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.218 48 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.218 48 G C 1.280 176.117 174.900 -0.104 0.000 1.170 48 G CA 0.190 45.322 45.100 0.052 0.000 0.769 48 G HN 0.347 nan 8.290 nan 0.000 0.546 49 G N 0.893 109.685 108.800 -0.013 0.000 2.485 49 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.221 49 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.221 49 G C 1.414 176.266 174.900 -0.079 0.000 1.115 49 G CA 0.611 45.683 45.100 -0.046 0.000 0.751 49 G HN 0.407 nan 8.290 nan 0.000 0.567 50 E N -0.215 119.948 120.200 -0.062 0.000 2.474 50 E HA 0.184 4.534 4.350 -0.000 0.000 0.195 50 E C 0.885 177.423 176.600 -0.103 0.000 1.039 50 E CA -0.328 56.037 56.400 -0.059 0.000 0.881 50 E CB 0.184 29.878 29.700 -0.009 0.000 0.970 50 E HN 0.368 nan 8.360 nan 0.000 0.486 51 L N 2.320 123.425 121.223 -0.197 0.000 2.525 51 L HA -0.009 4.330 4.340 -0.000 0.000 0.278 51 L C 1.154 177.888 176.870 -0.226 0.000 1.218 51 L CA 0.215 54.891 54.840 -0.272 0.000 0.878 51 L CB 0.110 41.845 42.059 -0.541 0.000 1.127 51 L HN 0.018 nan 8.230 nan 0.000 0.492 52 T N -0.091 114.363 114.554 -0.167 0.000 2.847 52 T HA 0.190 4.540 4.350 -0.000 0.000 0.279 52 T C 0.935 175.547 174.700 -0.145 0.000 0.984 52 T CA -0.850 61.173 62.100 -0.128 0.000 0.988 52 T CB 1.238 70.059 68.868 -0.079 0.000 1.040 52 T HN 0.480 nan 8.240 nan 0.000 0.528 53 L N 1.314 122.470 121.223 -0.111 0.000 2.013 53 L HA -0.049 4.290 4.340 -0.000 0.000 0.212 53 L C 2.616 179.435 176.870 -0.085 0.000 1.073 53 L CA 2.265 57.045 54.840 -0.100 0.000 0.753 53 L CB -1.539 40.478 42.059 -0.070 0.000 0.890 53 L HN 0.960 nan 8.230 nan 0.000 0.432 54 T N -0.666 113.848 114.554 -0.067 0.000 2.684 54 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 54 T C 1.826 176.494 174.700 -0.053 0.000 1.036 54 T CA 1.889 63.959 62.100 -0.050 0.000 1.148 54 T CB -0.231 68.614 68.868 -0.038 0.000 0.863 54 T HN 0.500 nan 8.240 nan 0.000 0.436 55 Q N 0.278 120.035 119.800 -0.072 0.000 2.135 55 Q HA -0.027 4.313 4.340 -0.000 0.000 0.204 55 Q C 2.408 178.338 176.000 -0.116 0.000 0.981 55 Q CA 1.129 56.884 55.803 -0.080 0.000 0.856 55 Q CB -0.395 28.275 28.738 -0.113 0.000 0.902 55 Q HN 0.471 nan 8.270 nan 0.000 0.425 56 L N -0.302 120.820 121.223 -0.169 0.000 2.083 56 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 56 L C 2.383 179.219 176.870 -0.057 0.000 1.083 56 L CA 1.063 55.797 54.840 -0.177 0.000 0.752 56 L CB -0.683 41.233 42.059 -0.239 0.000 0.899 56 L HN 0.332 nan 8.230 nan 0.000 0.433 57 G N -0.497 108.279 108.800 -0.039 0.000 2.422 57 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.218 57 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.218 57 G C 1.751 176.680 174.900 0.048 0.000 1.146 57 G CA 0.650 45.752 45.100 0.004 0.000 0.769 57 G HN 0.252 nan 8.290 nan 0.000 0.547 58 R N -0.051 120.472 120.500 0.038 0.000 2.066 58 R HA 0.075 4.414 4.340 -0.000 0.000 0.232 58 R C 2.607 178.991 176.300 0.140 0.000 1.131 58 R CA 0.997 57.152 56.100 0.091 0.000 0.955 58 R CB -0.326 30.014 30.300 0.067 0.000 0.851 58 R HN 0.402 nan 8.270 nan 0.000 0.432 59 I N 0.902 121.532 120.570 0.100 0.000 2.151 59 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 59 I C 2.542 178.740 176.117 0.135 0.000 1.080 59 I CA 1.561 62.944 61.300 0.139 0.000 1.339 59 I CB -0.390 37.685 38.000 0.125 0.000 1.039 59 I HN 0.303 nan 8.210 nan 0.000 0.409 60 A N -0.160 122.729 122.820 0.115 0.000 1.930 60 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 60 A C 2.169 179.815 177.584 0.103 0.000 1.175 60 A CA 2.067 54.165 52.037 0.101 0.000 0.627 60 A CB -0.933 18.117 19.000 0.083 0.000 0.815 60 A HN 0.575 nan 8.150 nan 0.000 0.443 61 H N 0.467 119.562 119.070 0.040 0.000 2.293 61 H HA -0.104 4.451 4.556 -0.000 0.000 0.300 61 H C 1.963 177.316 175.328 0.042 0.000 1.082 61 H CA 2.730 58.799 56.048 0.035 0.000 1.308 61 H CB -0.323 29.457 29.762 0.030 0.000 1.375 61 H HN 0.297 nan 8.280 nan 0.000 0.495 62 V N -0.723 119.183 119.914 -0.012 0.000 2.759 62 V HA -0.078 4.042 4.120 -0.000 0.000 0.256 62 V C 1.847 177.902 176.094 -0.064 0.000 1.080 62 V CA 1.691 63.950 62.300 -0.068 0.000 1.101 62 V CB -0.717 31.153 31.823 0.078 0.000 0.698 62 V HN 0.368 nan 8.190 nan 0.000 0.477 63 L N 1.424 122.636 121.223 -0.019 0.000 2.685 63 L HA 0.506 4.846 4.340 -0.000 0.000 0.233 63 L C 1.716 178.568 176.870 -0.030 0.000 1.173 63 L CA 0.414 55.250 54.840 -0.007 0.000 0.961 63 L CB -0.501 41.578 42.059 0.032 0.000 1.217 63 L HN 0.571 nan 8.230 nan 0.000 0.478 64 G N 0.827 109.579 108.800 -0.080 0.000 2.341 64 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.292 64 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.292 64 G C 0.181 175.068 174.900 -0.022 0.000 1.021 64 G CA 0.842 45.897 45.100 -0.075 0.000 0.905 64 G HN 0.383 nan 8.290 nan 0.000 0.508 65 T N -1.291 113.265 114.554 0.003 0.000 2.618 65 T HA 0.766 5.115 4.350 -0.000 0.000 0.286 65 T C 0.193 174.917 174.700 0.040 0.000 1.027 65 T CA 0.034 62.147 62.100 0.021 0.000 1.063 65 T CB 1.535 70.416 68.868 0.022 0.000 1.440 65 T HN 1.123 nan 8.240 nan 0.000 0.505 66 S N -0.577 115.147 115.700 0.040 0.000 2.638 66 S HA 0.559 5.029 4.470 -0.000 0.000 0.298 66 S C 1.253 175.883 174.600 0.051 0.000 1.111 66 S CA -0.833 57.393 58.200 0.043 0.000 1.027 66 S CB 0.350 63.570 63.200 0.034 0.000 1.064 66 S HN 0.613 nan 8.310 nan 0.000 0.525 67 I N 1.750 122.346 120.570 0.044 0.000 2.236 67 I HA -0.164 4.006 4.170 -0.000 0.000 0.249 67 I C 2.721 178.868 176.117 0.050 0.000 1.102 67 I CA 1.718 63.044 61.300 0.043 0.000 1.365 67 I CB -1.078 36.925 38.000 0.006 0.000 1.051 67 I HN 0.953 nan 8.210 nan 0.000 0.420 68 G N 0.745 109.567 108.800 0.036 0.000 2.553 68 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 68 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 68 G C 1.789 176.716 174.900 0.044 0.000 1.195 68 G CA 1.021 46.142 45.100 0.035 0.000 0.779 68 G HN 0.536 nan 8.290 nan 0.000 0.577 69 A N -0.164 122.682 122.820 0.044 0.000 2.125 69 A HA 0.238 4.558 4.320 -0.000 0.000 0.219 69 A C 2.184 179.799 177.584 0.051 0.000 1.156 69 A CA 1.014 53.075 52.037 0.040 0.000 0.671 69 A CB -0.191 18.828 19.000 0.032 0.000 0.794 69 A HN 0.399 nan 8.150 nan 0.000 0.459 70 L N -0.218 121.057 121.223 0.087 0.000 2.640 70 L HA 0.127 4.467 4.340 -0.000 0.000 0.230 70 L C 0.549 177.545 176.870 0.211 0.000 1.123 70 L CA 0.430 55.351 54.840 0.136 0.000 0.900 70 L CB -0.127 42.068 42.059 0.226 0.000 1.146 70 L HN 0.429 nan 8.230 nan 0.000 0.484 71 T N -2.560 112.079 114.554 0.140 0.000 2.908 71 T HA 0.558 4.907 4.350 -0.000 0.000 0.290 71 T C -2.688 172.057 174.700 0.074 0.000 1.034 71 T CA -2.050 60.124 62.100 0.125 0.000 1.010 71 T CB 2.086 71.000 68.868 0.076 0.000 1.068 71 T HN -0.222 nan 8.240 nan 0.000 0.481 72 P HA 0.295 nan 4.420 nan 0.000 0.272 72 P C -2.159 175.160 177.300 0.031 0.000 1.240 72 P CA -0.982 62.144 63.100 0.043 0.000 0.791 72 P CB -0.696 31.029 31.700 0.042 0.000 0.978 73 P HA 0.044 nan 4.420 nan 0.000 0.274 73 P C 0.716 178.026 177.300 0.016 0.000 1.264 73 P CA -0.214 62.898 63.100 0.019 0.000 0.795 73 P CB 0.176 31.887 31.700 0.017 0.000 1.064 74 A N -0.321 122.507 122.820 0.013 0.000 1.978 74 A HA 0.263 4.583 4.320 -0.000 0.000 0.220 74 A C 1.172 178.761 177.584 0.009 0.000 1.170 74 A CA 1.834 53.877 52.037 0.009 0.000 0.636 74 A CB -1.375 17.629 19.000 0.008 0.000 0.810 74 A HN 1.029 nan 8.150 nan 0.000 0.448 75 G N -1.758 107.048 108.800 0.010 0.000 2.384 75 G HA2 0.072 4.031 3.960 -0.000 0.000 0.668 75 G HA3 0.072 4.031 3.960 -0.000 0.000 0.668 75 G C -1.003 173.902 174.900 0.007 0.000 1.280 75 G CA -0.138 44.968 45.100 0.009 0.000 0.992 75 G HN 0.566 nan 8.290 nan 0.000 0.512 76 N N 0.850 119.553 118.700 0.006 0.000 2.518 76 N HA 0.444 5.184 4.740 -0.000 0.000 0.254 76 N C -0.202 175.310 175.510 0.003 0.000 0.979 76 N CA 0.028 53.081 53.050 0.005 0.000 0.930 76 N CB 1.355 39.845 38.487 0.005 0.000 1.152 76 N HN 0.586 nan 8.380 nan 0.000 0.505 77 D N 2.837 123.238 120.400 0.002 0.000 2.463 77 D HA 0.148 4.788 4.640 -0.000 0.000 0.224 77 D C 0.144 176.444 176.300 -0.000 0.000 1.174 77 D CA -0.027 53.974 54.000 0.001 0.000 0.829 77 D CB 0.018 40.819 40.800 0.001 0.000 0.993 77 D HN 0.302 nan 8.370 nan 0.000 0.497 78 L N 0.501 121.723 121.223 -0.001 0.000 2.309 78 L HA 0.332 4.671 4.340 -0.000 0.000 0.282 78 L C -0.016 176.852 176.870 -0.003 0.000 1.036 78 L CA -1.015 53.823 54.840 -0.003 0.000 0.806 78 L CB 1.458 43.515 42.059 -0.003 0.000 1.220 78 L HN -0.126 nan 8.230 nan 0.000 0.429 79 D N 3.759 124.156 120.400 -0.004 0.000 2.365 79 D HA 0.012 4.652 4.640 -0.000 0.000 0.237 79 D C -0.095 176.202 176.300 -0.005 0.000 1.190 79 D CA -0.075 53.923 54.000 -0.004 0.000 0.867 79 D CB 0.381 41.178 40.800 -0.004 0.000 1.050 79 D HN 0.416 nan 8.370 nan 0.000 0.491 80 D N 3.765 124.162 120.400 -0.005 0.000 2.755 80 D HA -0.198 4.441 4.640 -0.000 0.000 0.227 80 D C 1.156 177.452 176.300 -0.008 0.000 1.211 80 D CA 1.443 55.439 54.000 -0.006 0.000 0.663 80 D CB -0.943 39.853 40.800 -0.006 0.000 0.983 80 D HN 0.867 nan 8.370 nan 0.000 0.407 81 G N -2.276 106.519 108.800 -0.007 0.000 2.217 81 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 81 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 81 G C 0.316 175.209 174.900 -0.011 0.000 0.990 81 G CA 0.213 45.308 45.100 -0.009 0.000 0.627 81 G HN 0.568 nan 8.290 nan 0.000 0.522 82 V N 1.165 121.073 119.914 -0.011 0.000 2.680 82 V HA 0.806 4.926 4.120 -0.000 0.000 0.309 82 V C -0.091 175.997 176.094 -0.010 0.000 1.052 82 V CA -0.571 61.722 62.300 -0.012 0.000 0.908 82 V CB 2.062 33.877 31.823 -0.014 0.000 1.001 82 V HN 0.487 nan 8.190 nan 0.000 0.431 83 I N 4.522 125.086 120.570 -0.010 0.000 2.608 83 I HA 0.652 4.822 4.170 -0.000 0.000 0.295 83 I C -1.215 174.896 176.117 -0.010 0.000 1.049 83 I CA -0.524 60.771 61.300 -0.008 0.000 1.063 83 I CB 1.753 39.750 38.000 -0.006 0.000 1.248 83 I HN 0.558 nan 8.210 nan 0.000 0.424 84 I N 6.191 126.756 120.570 -0.008 0.000 2.569 84 I HA 0.415 4.585 4.170 -0.000 0.000 0.296 84 I C -0.796 175.317 176.117 -0.005 0.000 1.028 84 I CA -0.481 60.814 61.300 -0.008 0.000 1.082 84 I CB 1.953 39.947 38.000 -0.009 0.000 1.264 84 I HN 0.523 nan 8.210 nan 0.000 0.429 85 Q N 5.857 125.654 119.800 -0.005 0.000 2.321 85 Q HA 0.473 4.813 4.340 -0.000 0.000 0.270 85 Q C -1.280 174.720 176.000 -0.001 0.000 1.032 85 Q CA -0.931 54.871 55.803 -0.002 0.000 0.784 85 Q CB 1.781 30.519 28.738 0.000 0.000 1.264 85 Q HN 0.475 nan 8.270 nan 0.000 0.448 86 M N 4.012 123.613 119.600 0.001 0.000 2.255 86 M HA 0.220 4.700 4.480 -0.000 0.000 0.336 86 M C -1.694 174.609 176.300 0.005 0.000 1.135 86 M CA -2.212 53.089 55.300 0.002 0.000 1.145 86 M CB 0.035 32.636 32.600 0.002 0.000 1.473 86 M HN 0.449 nan 8.290 nan 0.000 0.462 87 P HA -0.178 nan 4.420 nan 0.000 0.215 87 P C 0.083 177.389 177.300 0.011 0.000 1.163 87 P CA 1.582 64.688 63.100 0.009 0.000 0.894 87 P CB 0.181 31.886 31.700 0.008 0.000 0.791 88 D N -0.966 119.439 120.400 0.010 0.000 2.706 88 D HA 0.036 4.676 4.640 -0.000 0.000 0.236 88 D C 0.922 177.229 176.300 0.010 0.000 1.231 88 D CA 0.214 54.220 54.000 0.011 0.000 0.828 88 D CB -0.029 40.776 40.800 0.010 0.000 1.015 88 D HN 0.376 nan 8.370 nan 0.000 0.484 89 E N 0.119 120.325 120.200 0.010 0.000 2.415 89 E HA 0.049 4.399 4.350 -0.000 0.000 0.197 89 E C 0.395 177.003 176.600 0.012 0.000 1.007 89 E CA -0.027 56.379 56.400 0.009 0.000 0.890 89 E CB 0.733 30.437 29.700 0.007 0.000 0.891 89 E HN 0.198 nan 8.360 nan 0.000 0.496 90 R N 2.248 122.758 120.500 0.016 0.000 2.694 90 R HA 0.159 4.499 4.340 -0.000 0.000 0.268 90 R C -2.260 174.055 176.300 0.026 0.000 1.061 90 R CA -1.096 55.017 56.100 0.021 0.000 1.133 90 R CB -0.448 29.868 30.300 0.027 0.000 1.020 90 R HN -0.073 nan 8.270 nan 0.000 0.475 91 P HA 0.338 nan 4.420 nan 0.000 0.293 91 P C -0.698 176.636 177.300 0.057 0.000 1.291 91 P CA -0.550 62.573 63.100 0.038 0.000 0.867 91 P CB 0.937 32.657 31.700 0.033 0.000 1.074 92 I N 2.543 123.148 120.570 0.059 0.000 2.321 92 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 92 I C -0.098 176.075 176.117 0.094 0.000 0.998 92 I CA -0.523 60.822 61.300 0.075 0.000 1.227 92 I CB 0.704 38.735 38.000 0.053 0.000 1.368 92 I HN 0.103 nan 8.210 nan 0.000 0.466 93 L N 5.839 127.150 121.223 0.148 0.000 2.333 93 L HA 0.540 4.880 4.340 -0.000 0.000 0.263 93 L C -0.233 176.765 176.870 0.212 0.000 1.014 93 L CA -0.990 53.962 54.840 0.186 0.000 0.820 93 L CB 1.843 44.031 42.059 0.215 0.000 1.352 93 L HN 0.383 nan 8.230 nan 0.000 0.421 94 K N -0.001 120.517 120.400 0.198 0.000 2.362 94 K HA 0.459 4.778 4.320 -0.000 0.000 0.245 94 K C 0.811 177.544 176.600 0.221 0.000 1.040 94 K CA 0.391 56.783 56.287 0.176 0.000 0.961 94 K CB 0.417 33.016 32.500 0.164 0.000 1.252 94 K HN 0.600 nan 8.250 nan 0.000 0.503 95 G N -0.145 108.773 108.800 0.198 0.000 2.942 95 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.199 95 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.199 95 G C 0.099 175.074 174.900 0.126 0.000 1.440 95 G CA 0.822 45.965 45.100 0.072 0.000 0.815 95 G HN 0.299 nan 8.290 nan 0.000 0.675 103 Y N 0.791 121.053 120.300 -0.062 0.000 2.496 103 Y HA 0.733 5.283 4.550 -0.000 0.000 0.331 103 Y C -0.487 175.172 175.900 -0.402 0.000 1.140 103 Y CA -1.248 56.678 58.100 -0.290 0.000 1.166 103 Y CB 1.759 39.896 38.460 -0.540 0.000 1.249 103 Y HN 0.178 nan 8.280 nan 0.000 0.479 104 V N 2.554 122.320 119.914 -0.245 0.000 2.444 104 V HA 0.299 4.419 4.120 -0.000 0.000 0.294 104 V C -1.201 174.734 176.094 -0.265 0.000 1.022 104 V CA -1.186 60.981 62.300 -0.221 0.000 0.850 104 V CB 0.843 32.632 31.823 -0.057 0.000 0.992 104 V HN 0.604 nan 8.190 nan 0.000 0.426 105 Y N 3.227 123.568 120.300 0.068 0.000 2.320 105 Y HA 0.425 4.975 4.550 -0.000 0.000 0.334 105 Y C 0.839 176.752 175.900 0.021 0.000 1.055 105 Y CA -0.368 57.749 58.100 0.029 0.000 1.143 105 Y CB 1.190 39.657 38.460 0.012 0.000 1.193 105 Y HN 0.489 nan 8.280 nan 0.000 0.477 106 N N 3.247 122.054 118.700 0.178 0.000 2.800 106 N HA 0.208 4.948 4.740 -0.000 0.000 0.240 106 N C -1.575 173.985 175.510 0.084 0.000 1.096 106 N CA -0.290 52.821 53.050 0.101 0.000 0.877 106 N CB 0.473 39.001 38.487 0.068 0.000 1.138 106 N HN 0.609 nan 8.380 nan 0.000 0.509 107 C N 3.828 123.170 119.300 0.070 0.000 2.651 107 C HA 0.272 4.732 4.460 -0.000 0.000 0.410 107 C C 1.429 176.432 174.990 0.023 0.000 1.372 107 C CA -0.616 58.421 59.018 0.033 0.000 1.707 107 C CB -1.302 26.446 27.740 0.013 0.000 2.501 107 C HN 0.464 nan 8.230 nan 0.000 0.598 108 L N 3.076 124.309 121.223 0.017 0.000 2.657 108 L HA 0.486 4.826 4.340 -0.000 0.000 0.240 108 L C 0.645 177.518 176.870 0.005 0.000 1.151 108 L CA -0.721 54.126 54.840 0.013 0.000 0.831 108 L CB -0.070 41.999 42.059 0.015 0.000 1.539 108 L HN 0.345 nan 8.230 nan 0.000 0.511 109 V N 1.573 121.488 119.914 0.002 0.000 2.540 109 V HA 0.081 4.201 4.120 -0.000 0.000 0.297 109 V C 0.237 176.330 176.094 -0.002 0.000 1.024 109 V CA 0.301 62.600 62.300 -0.001 0.000 1.105 109 V CB 0.118 31.939 31.823 -0.005 0.000 0.938 109 V HN 0.578 nan 8.190 nan 0.000 0.482 110 R N 3.925 124.423 120.500 -0.003 0.000 2.902 110 R HA 0.737 5.077 4.340 -0.000 0.000 0.258 110 R C -0.715 175.584 176.300 -0.001 0.000 1.071 110 R CA -0.669 55.430 56.100 -0.002 0.000 1.024 110 R CB 2.034 32.330 30.300 -0.006 0.000 1.184 110 R HN 0.684 nan 8.270 nan 0.000 0.492 111 T N -0.513 114.041 114.554 0.001 0.000 3.041 111 T HA 0.211 4.561 4.350 -0.000 0.000 0.321 111 T C -0.020 174.682 174.700 0.004 0.000 1.184 111 T CA -0.706 61.395 62.100 0.001 0.000 1.050 111 T CB 1.549 70.417 68.868 0.001 0.000 1.159 111 T HN 0.564 nan 8.240 nan 0.000 0.469 112 K N 1.721 122.123 120.400 0.003 0.000 2.362 112 K HA 0.107 4.427 4.320 -0.000 0.000 0.200 112 K C 1.940 178.544 176.600 0.008 0.000 1.046 112 K CA 0.525 56.815 56.287 0.005 0.000 0.952 112 K CB 0.127 32.630 32.500 0.004 0.000 0.753 112 K HN 0.303 nan 8.250 nan 0.000 0.466 113 R N 0.038 120.542 120.500 0.007 0.000 2.323 113 R HA 0.079 4.419 4.340 -0.000 0.000 0.198 113 R C 0.122 176.430 176.300 0.013 0.000 0.988 113 R CA 0.398 56.503 56.100 0.009 0.000 1.041 113 R CB 0.445 30.748 30.300 0.006 0.000 0.926 113 R HN 0.030 nan 8.270 nan 0.000 0.476 114 A N 0.635 123.464 122.820 0.015 0.000 3.277 114 A HA 0.373 4.693 4.320 -0.000 0.000 0.281 114 A C -2.218 175.381 177.584 0.025 0.000 1.179 114 A CA -0.873 51.179 52.037 0.025 0.000 0.879 114 A CB 0.928 19.946 19.000 0.030 0.000 1.374 114 A HN -0.123 nan 8.150 nan 0.000 0.590 115 P HA -0.140 nan 4.420 nan 0.000 0.219 115 P C 1.614 178.921 177.300 0.012 0.000 1.146 115 P CA 1.824 64.931 63.100 0.011 0.000 0.808 115 P CB 0.289 31.994 31.700 0.008 0.000 0.779 116 S N -0.456 115.259 115.700 0.025 0.000 2.382 116 S HA -0.100 4.369 4.470 -0.000 0.000 0.228 116 S C 0.921 175.550 174.600 0.048 0.000 1.027 116 S CA 0.223 58.440 58.200 0.029 0.000 0.991 116 S CB -0.968 62.260 63.200 0.047 0.000 0.823 116 S HN 0.111 nan 8.310 nan 0.000 0.469 117 L N 3.423 124.686 121.223 0.067 0.000 2.698 117 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 117 L C -0.877 176.013 176.870 0.034 0.000 1.154 117 L CA 0.503 55.388 54.840 0.076 0.000 0.964 117 L CB -0.185 41.907 42.059 0.055 0.000 1.272 117 L HN -0.030 nan 8.230 nan 0.000 0.483 118 V N 7.723 127.656 119.914 0.032 0.000 2.380 118 V HA 0.380 4.499 4.120 -0.000 0.000 0.268 118 V C -2.264 173.832 176.094 0.004 0.000 1.008 118 V CA -1.087 61.206 62.300 -0.013 0.000 0.823 118 V CB 0.996 32.776 31.823 -0.071 0.000 1.053 118 V HN 0.690 nan 8.190 nan 0.000 0.446 119 P HA 0.619 nan 4.420 nan 0.000 0.290 119 P C -0.963 176.347 177.300 0.017 0.000 1.276 119 P CA -0.354 62.766 63.100 0.033 0.000 0.808 119 P CB 1.681 33.402 31.700 0.035 0.000 0.966 120 L N 2.092 123.331 121.223 0.027 0.000 2.388 120 L HA 0.574 4.914 4.340 -0.000 0.000 0.264 120 L C -0.381 176.523 176.870 0.056 0.000 0.998 120 L CA -1.374 53.491 54.840 0.042 0.000 0.817 120 L CB 2.401 44.488 42.059 0.047 0.000 1.338 120 L HN 0.017 nan 8.230 nan 0.000 0.414 121 V N 2.576 122.530 119.914 0.067 0.000 2.394 121 V HA 0.430 4.549 4.120 -0.000 0.000 0.282 121 V C -0.167 175.968 176.094 0.069 0.000 1.031 121 V CA -0.523 61.811 62.300 0.057 0.000 0.881 121 V CB 1.881 33.733 31.823 0.049 0.000 0.982 121 V HN 0.428 nan 8.190 nan 0.000 0.451 122 V N 3.933 123.867 119.914 0.033 0.000 2.448 122 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 122 V C -0.632 175.460 176.094 -0.003 0.000 1.025 122 V CA -0.864 61.440 62.300 0.006 0.000 0.859 122 V CB 1.964 33.768 31.823 -0.032 0.000 0.988 122 V HN 0.768 nan 8.190 nan 0.000 0.431 123 D N 3.156 123.552 120.400 -0.008 0.000 2.232 123 D HA 0.404 5.044 4.640 -0.000 0.000 0.242 123 D C -0.385 175.945 176.300 0.051 0.000 1.093 123 D CA -0.101 53.906 54.000 0.012 0.000 0.845 123 D CB 2.236 43.037 40.800 0.001 0.000 1.124 123 D HN 0.302 nan 8.370 nan 0.000 0.467 124 V N 3.864 123.820 119.914 0.070 0.000 2.318 124 V HA 0.137 4.257 4.120 -0.000 0.000 0.271 124 V C 1.538 177.649 176.094 0.028 0.000 1.030 124 V CA -0.433 61.929 62.300 0.103 0.000 0.844 124 V CB 0.918 32.832 31.823 0.151 0.000 1.015 124 V HN 0.462 nan 8.190 nan 0.000 0.460 125 L N 2.566 123.783 121.223 -0.009 0.000 2.313 125 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 125 L C 1.019 177.876 176.870 -0.022 0.000 1.119 125 L CA 0.805 55.635 54.840 -0.017 0.000 0.809 125 L CB -0.170 41.877 42.059 -0.020 0.000 0.933 125 L HN 0.641 nan 8.230 nan 0.000 0.449 126 T N -0.379 114.157 114.554 -0.030 0.000 2.902 126 T HA 0.266 4.616 4.350 -0.000 0.000 0.283 126 T C 0.045 174.740 174.700 -0.008 0.000 1.009 126 T CA -0.555 61.530 62.100 -0.025 0.000 1.051 126 T CB 1.650 70.495 68.868 -0.038 0.000 0.999 126 T HN 0.146 nan 8.240 nan 0.000 0.474 127 D N 0.394 120.789 120.400 -0.009 0.000 2.720 127 D HA 0.059 4.699 4.640 -0.000 0.000 0.285 127 D C -0.201 176.085 176.300 -0.023 0.000 1.359 127 D CA -0.505 53.493 54.000 -0.003 0.000 0.818 127 D CB -0.091 40.711 40.800 0.003 0.000 1.108 127 D HN 0.258 nan 8.370 nan 0.000 0.474 128 N N 1.452 120.132 118.700 -0.033 0.000 2.800 128 N HA 0.263 5.003 4.740 -0.000 0.000 0.240 128 N C -1.985 173.483 175.510 -0.071 0.000 1.096 128 N CA -2.055 50.964 53.050 -0.050 0.000 0.877 128 N CB 1.827 40.293 38.487 -0.034 0.000 1.138 128 N HN -0.209 nan 8.380 nan 0.000 0.509 129 P HA -0.169 nan 4.420 nan 0.000 0.218 129 P C 0.726 177.973 177.300 -0.088 0.000 1.147 129 P CA 1.154 64.141 63.100 -0.188 0.000 0.827 129 P CB 0.354 31.736 31.700 -0.530 0.000 0.778 130 D N -0.963 119.397 120.400 -0.067 0.000 2.218 130 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 130 D C 1.025 177.326 176.300 0.002 0.000 0.976 130 D CA 1.051 55.037 54.000 -0.022 0.000 0.853 130 D CB -0.420 40.365 40.800 -0.024 0.000 0.939 130 D HN 0.041 nan 8.370 nan 0.000 0.481 131 D N -0.064 120.331 120.400 -0.007 0.000 2.340 131 D HA 0.159 4.799 4.640 -0.000 0.000 0.220 131 D C 0.160 176.460 176.300 0.001 0.000 1.039 131 D CA 0.130 54.132 54.000 0.004 0.000 0.866 131 D CB -0.154 40.646 40.800 0.000 0.000 0.913 131 D HN 0.238 nan 8.370 nan 0.000 0.523 132 A N 1.529 124.352 122.820 0.005 0.000 2.553 132 A HA -0.025 4.294 4.320 -0.000 0.000 0.258 132 A C 0.494 178.097 177.584 0.032 0.000 1.069 132 A CA 0.311 52.341 52.037 -0.012 0.000 0.767 132 A CB 0.124 19.111 19.000 -0.022 0.000 0.997 132 A HN -0.170 nan 8.150 nan 0.000 0.512 133 K N 3.602 123.990 120.400 -0.020 0.000 2.268 133 K HA 0.269 4.589 4.320 -0.000 0.000 0.276 133 K C -0.846 175.786 176.600 0.053 0.000 1.080 133 K CA -0.028 56.281 56.287 0.036 0.000 0.910 133 K CB 0.429 32.905 32.500 -0.039 0.000 1.163 133 K HN 0.546 nan 8.250 nan 0.000 0.465 134 F N 2.621 122.562 119.950 -0.014 0.000 2.518 134 F HA -0.033 4.494 4.527 -0.000 0.000 0.359 134 F C 1.304 177.079 175.800 -0.042 0.000 1.118 134 F CA 0.111 58.089 58.000 -0.037 0.000 1.287 134 F CB 0.481 39.461 39.000 -0.034 0.000 1.132 134 F HN 0.501 nan 8.300 nan 0.000 0.587 135 N N -0.659 118.066 118.700 0.042 0.000 2.466 135 N HA 0.236 4.976 4.740 -0.000 0.000 0.294 135 N C -0.044 175.505 175.510 0.066 0.000 1.129 135 N CA -0.618 52.449 53.050 0.028 0.000 0.931 135 N CB 1.006 39.473 38.487 -0.033 0.000 1.193 135 N HN 0.383 nan 8.380 nan 0.000 0.500 136 S N -0.965 114.778 115.700 0.072 0.000 2.803 136 S HA 0.299 4.769 4.470 -0.000 0.000 0.226 136 S C 0.893 175.543 174.600 0.083 0.000 0.962 136 S CA -0.266 57.981 58.200 0.079 0.000 0.968 136 S CB -1.784 61.454 63.200 0.064 0.000 0.786 136 S HN 1.274 nan 8.310 nan 0.000 0.527 137 G N 1.457 110.284 108.800 0.044 0.000 2.767 137 G HA2 0.022 3.981 3.960 -0.000 0.000 0.686 137 G HA3 0.022 3.981 3.960 -0.000 0.000 0.686 137 G C -0.622 174.270 174.900 -0.014 0.000 1.213 137 G CA -0.375 44.719 45.100 -0.010 0.000 0.803 137 G HN 1.012 nan 8.290 nan 0.000 0.603 138 H N -0.629 118.452 119.070 0.019 0.000 2.896 138 H HA 0.873 5.429 4.556 -0.000 0.000 0.318 138 H C 1.423 176.576 175.328 -0.291 0.000 1.409 138 H CA 0.132 56.138 56.048 -0.071 0.000 1.328 138 H CB 0.756 30.494 29.762 -0.039 0.000 1.940 138 H HN 1.069 nan 8.280 nan 0.000 0.665 139 A N 0.205 123.007 122.820 -0.029 0.000 1.969 139 A HA 0.214 4.534 4.320 -0.000 0.000 0.218 139 A C 1.418 178.867 177.584 -0.225 0.000 1.169 139 A CA 1.176 53.104 52.037 -0.183 0.000 0.635 139 A CB -1.087 17.902 19.000 -0.019 0.000 0.810 139 A HN 0.868 nan 8.150 nan 0.000 0.445 140 G N -1.165 107.566 108.800 -0.115 0.000 2.552 140 G HA2 0.458 4.417 3.960 -0.000 0.000 0.318 140 G HA3 0.458 4.417 3.960 -0.000 0.000 0.318 140 G C -0.525 174.197 174.900 -0.297 0.000 1.240 140 G CA -0.697 44.288 45.100 -0.192 0.000 1.002 140 G HN 0.212 nan 8.290 nan 0.000 0.493 141 N N -0.325 118.062 118.700 -0.521 0.000 2.354 141 N HA 0.316 5.055 4.740 -0.000 0.000 0.246 141 N C -0.483 174.668 175.510 -0.599 0.000 1.285 141 N CA 0.095 52.738 53.050 -0.678 0.000 0.925 141 N CB 1.293 39.292 38.487 -0.813 0.000 1.174 141 N HN 0.626 nan 8.380 nan 0.000 0.478 142 E N 0.257 120.207 120.200 -0.418 0.000 2.294 142 E HA 0.193 4.543 4.350 -0.000 0.000 0.272 142 E C -1.633 175.085 176.600 0.197 0.000 0.896 142 E CA -0.448 55.954 56.400 0.003 0.000 0.802 142 E CB 0.806 30.483 29.700 -0.039 0.000 1.267 142 E HN 0.368 nan 8.360 nan 0.000 0.406 143 F N 5.391 125.562 119.950 0.368 0.000 2.410 143 F HA 0.558 5.085 4.527 -0.000 0.000 0.348 143 F C -1.594 174.273 175.800 0.113 0.000 1.106 143 F CA -0.206 57.941 58.000 0.245 0.000 1.163 143 F CB 0.464 39.573 39.000 0.180 0.000 1.129 143 F HN 0.371 nan 8.300 nan 0.000 0.516 144 L N 6.827 127.545 121.223 -0.843 0.000 2.371 144 L HA 0.558 4.898 4.340 -0.000 0.000 0.262 144 L C -1.542 174.852 176.870 -0.793 0.000 1.006 144 L CA -0.660 53.769 54.840 -0.685 0.000 0.818 144 L CB 2.126 43.936 42.059 -0.415 0.000 1.354 144 L HN 0.661 nan 8.230 nan 0.000 0.415 145 F N 1.768 121.364 119.950 -0.590 0.000 2.607 145 F HA 0.603 5.130 4.527 -0.000 0.000 0.322 145 F C -0.966 174.714 175.800 -0.200 0.000 1.176 145 F CA -0.803 56.989 58.000 -0.345 0.000 0.977 145 F CB 1.393 40.294 39.000 -0.164 0.000 1.242 145 F HN 0.087 nan 8.300 nan 0.000 0.465 146 V N 8.100 127.648 119.914 -0.611 0.000 2.439 146 V HA 0.059 4.179 4.120 -0.000 0.000 0.271 146 V C 1.064 176.842 176.094 -0.527 0.000 1.040 146 V CA 0.219 62.250 62.300 -0.448 0.000 1.002 146 V CB 0.799 32.421 31.823 -0.335 0.000 1.000 146 V HN 0.958 nan 8.190 nan 0.000 0.477 147 L N 3.386 124.498 121.223 -0.184 0.000 2.102 147 L HA 0.222 4.562 4.340 -0.000 0.000 0.202 147 L C 0.900 177.748 176.870 -0.037 0.000 1.076 147 L CA 1.178 56.010 54.840 -0.013 0.000 0.761 147 L CB 0.321 42.436 42.059 0.093 0.000 0.921 147 L HN 0.661 nan 8.230 nan 0.000 0.444 148 E N -1.822 118.348 120.200 -0.049 0.000 2.331 148 E HA 0.466 4.815 4.350 -0.000 0.000 0.275 148 E C -0.261 176.314 176.600 -0.041 0.000 0.895 148 E CA 0.014 56.394 56.400 -0.033 0.000 0.753 148 E CB 2.235 31.931 29.700 -0.006 0.000 1.216 148 E HN 0.192 nan 8.360 nan 0.000 0.434 149 G N 2.288 111.068 108.800 -0.034 0.000 2.593 149 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.237 149 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.237 149 G C -0.755 174.128 174.900 -0.029 0.000 1.312 149 G CA -0.343 44.744 45.100 -0.022 0.000 0.896 149 G HN 0.466 nan 8.290 nan 0.000 0.574 150 E N -0.541 119.655 120.200 -0.005 0.000 2.222 150 E HA 0.697 5.047 4.350 -0.000 0.000 0.267 150 E C -0.116 176.507 176.600 0.039 0.000 0.884 150 E CA -0.752 55.653 56.400 0.007 0.000 0.764 150 E CB 1.856 31.572 29.700 0.025 0.000 1.169 150 E HN 0.504 nan 8.360 nan 0.000 0.413 151 I N 2.205 122.803 120.570 0.046 0.000 2.404 151 I HA 0.212 4.382 4.170 -0.000 0.000 0.293 151 I C -0.541 175.673 176.117 0.163 0.000 0.992 151 I CA -0.601 60.768 61.300 0.114 0.000 1.149 151 I CB 1.386 39.440 38.000 0.090 0.000 1.315 151 I HN 0.633 nan 8.210 nan 0.000 0.446 152 H N 7.028 126.175 119.070 0.127 0.000 2.690 152 H HA 0.403 4.959 4.556 -0.000 0.000 0.289 152 H C -0.399 175.023 175.328 0.157 0.000 1.089 152 H CA -0.268 55.852 56.048 0.120 0.000 1.299 152 H CB 0.966 30.776 29.762 0.079 0.000 1.405 152 H HN 0.560 nan 8.280 nan 0.000 0.463 153 M N 5.072 124.724 119.600 0.087 0.000 2.300 153 M HA 0.382 4.862 4.480 -0.000 0.000 0.348 153 M C -1.344 175.016 176.300 0.100 0.000 1.151 153 M CA -0.523 54.841 55.300 0.106 0.000 1.046 153 M CB 0.710 33.431 32.600 0.203 0.000 1.647 153 M HN 0.536 nan 8.290 nan 0.000 0.451 154 K N 4.127 124.511 120.400 -0.027 0.000 2.318 154 K HA 0.697 5.016 4.320 -0.000 0.000 0.249 154 K C -1.744 174.920 176.600 0.107 0.000 0.942 154 K CA -0.554 55.763 56.287 0.051 0.000 0.808 154 K CB 2.183 34.682 32.500 -0.001 0.000 1.189 154 K HN 0.805 nan 8.250 nan 0.000 0.428 155 W N -0.105 121.236 121.300 0.068 0.000 3.005 155 W HA 0.607 5.267 4.660 -0.000 0.000 0.343 155 W C -0.128 176.538 176.519 0.246 0.000 1.243 155 W CA -0.130 57.309 57.345 0.157 0.000 1.186 155 W CB 0.066 29.531 29.460 0.008 0.000 1.453 155 W HN 0.876 nan 8.180 nan 0.000 0.575 156 G N 1.165 110.192 108.800 0.378 0.000 2.498 156 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.251 156 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.251 156 G C -0.739 174.190 174.900 0.048 0.000 1.170 156 G CA 0.312 45.499 45.100 0.145 0.000 0.944 156 G HN 1.072 nan 8.290 nan 0.000 0.567 157 D N 1.562 121.914 120.400 -0.080 0.000 2.383 157 D HA 0.362 5.002 4.640 -0.000 0.000 0.252 157 D C 1.779 177.860 176.300 -0.364 0.000 1.166 157 D CA 0.430 54.325 54.000 -0.175 0.000 0.879 157 D CB 1.018 41.738 40.800 -0.134 0.000 1.164 157 D HN 0.695 nan 8.370 nan 0.000 0.462 158 K N 2.725 122.748 120.400 -0.627 0.000 2.288 158 K HA -0.080 4.239 4.320 -0.000 0.000 0.201 158 K C 1.174 177.486 176.600 -0.480 0.000 1.048 158 K CA 0.833 56.491 56.287 -1.049 0.000 0.956 158 K CB 0.152 31.832 32.500 -1.366 0.000 0.746 158 K HN 0.396 nan 8.250 nan 0.000 0.461 159 E N 1.543 121.565 120.200 -0.297 0.000 2.017 159 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 159 E C -0.119 176.396 176.600 -0.142 0.000 0.997 159 E CA 1.495 57.789 56.400 -0.176 0.000 0.804 159 E CB -0.170 29.452 29.700 -0.131 0.000 0.757 159 E HN 0.649 nan 8.360 nan 0.000 0.448 160 N N 0.924 119.538 118.700 -0.143 0.000 2.904 160 N HA 0.217 4.956 4.740 -0.000 0.000 0.257 160 N C -2.744 172.682 175.510 -0.140 0.000 1.363 160 N CA -1.461 51.520 53.050 -0.116 0.000 0.856 160 N CB 0.977 39.408 38.487 -0.093 0.000 1.166 160 N HN -0.079 nan 8.380 nan 0.000 0.499 161 P HA 0.218 nan 4.420 nan 0.000 0.276 161 P C -0.697 176.449 177.300 -0.256 0.000 1.252 161 P CA -0.403 62.617 63.100 -0.135 0.000 0.802 161 P CB 1.352 33.093 31.700 0.069 0.000 1.035 162 K N 1.160 121.236 120.400 -0.541 0.000 2.123 162 K HA 0.483 4.802 4.320 -0.000 0.000 0.259 162 K C 0.031 176.132 176.600 -0.832 0.000 0.960 162 K CA -0.569 55.213 56.287 -0.841 0.000 0.872 162 K CB 1.587 33.230 32.500 -1.429 0.000 1.079 162 K HN 0.456 nan 8.250 nan 0.000 0.440 163 E N 0.268 120.185 120.200 -0.471 0.000 2.343 163 E HA 0.661 5.011 4.350 -0.000 0.000 0.270 163 E C -1.452 175.172 176.600 0.040 0.000 0.895 163 E CA -1.136 55.187 56.400 -0.128 0.000 0.767 163 E CB 2.389 32.066 29.700 -0.038 0.000 1.248 163 E HN 0.647 nan 8.360 nan 0.000 0.440 164 A N 2.005 124.864 122.820 0.066 0.000 2.574 164 A HA 0.553 4.873 4.320 -0.000 0.000 0.297 164 A C -1.619 175.888 177.584 -0.128 0.000 1.062 164 A CA -0.622 51.448 52.037 0.055 0.000 0.686 164 A CB 1.176 20.319 19.000 0.239 0.000 1.285 164 A HN 0.523 nan 8.150 nan 0.000 0.403 165 L N 2.112 123.284 121.223 -0.085 0.000 2.272 165 L HA 0.507 4.847 4.340 -0.000 0.000 0.289 165 L C -1.276 175.588 176.870 -0.010 0.000 1.032 165 L CA -0.536 54.269 54.840 -0.057 0.000 0.810 165 L CB 1.059 43.112 42.059 -0.009 0.000 1.205 165 L HN 0.655 nan 8.230 nan 0.000 0.422 166 L N 6.957 128.179 121.223 -0.001 0.000 2.318 166 L HA 0.469 4.808 4.340 -0.000 0.000 0.277 166 L C -2.143 174.704 176.870 -0.038 0.000 1.008 166 L CA -1.832 52.995 54.840 -0.021 0.000 0.846 166 L CB 1.393 43.435 42.059 -0.027 0.000 1.220 166 L HN 0.371 nan 8.230 nan 0.000 0.423 167 P HA 0.054 nan 4.420 nan 0.000 0.273 167 P C -0.149 177.086 177.300 -0.108 0.000 1.250 167 P CA -0.317 62.751 63.100 -0.054 0.000 0.793 167 P CB 0.358 32.035 31.700 -0.039 0.000 1.011 168 T N 0.765 115.256 114.554 -0.106 0.000 2.849 168 T HA 0.255 4.604 4.350 -0.000 0.000 0.289 168 T C 1.328 175.894 174.700 -0.224 0.000 1.010 168 T CA 1.827 63.830 62.100 -0.162 0.000 1.161 168 T CB -0.942 67.867 68.868 -0.098 0.000 0.989 168 T HN 0.849 nan 8.240 nan 0.000 0.523 169 G N 1.840 110.369 108.800 -0.453 0.000 2.137 169 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.237 169 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.237 169 G C 0.171 174.837 174.900 -0.389 0.000 1.002 169 G CA -0.160 44.595 45.100 -0.575 0.000 0.702 169 G HN 1.179 nan 8.290 nan 0.000 0.515 170 A N 0.002 122.608 122.820 -0.357 0.000 2.354 170 A HA 0.830 5.150 4.320 -0.000 0.000 0.269 170 A C 0.718 178.184 177.584 -0.196 0.000 1.109 170 A CA 0.735 52.659 52.037 -0.187 0.000 0.800 170 A CB 0.759 19.678 19.000 -0.135 0.000 1.045 170 A HN 1.912 nan 8.150 nan 0.000 0.489 171 S N 2.271 117.955 115.700 -0.027 0.000 2.532 171 S HA 0.806 5.275 4.470 -0.000 0.000 0.301 171 S C -0.430 174.147 174.600 -0.040 0.000 1.083 171 S CA -0.662 57.539 58.200 0.002 0.000 1.025 171 S CB 1.441 64.821 63.200 0.299 0.000 1.056 171 S HN 0.985 nan 8.310 nan 0.000 0.494 172 M N 2.869 122.382 119.600 -0.146 0.000 2.470 172 M HA 0.624 5.104 4.480 -0.000 0.000 0.285 172 M C -2.394 173.909 176.300 0.005 0.000 1.213 172 M CA -0.827 54.429 55.300 -0.072 0.000 0.901 172 M CB 2.180 34.702 32.600 -0.130 0.000 1.718 172 M HN 0.897 nan 8.290 nan 0.000 0.469 173 F N 3.879 123.781 119.950 -0.079 0.000 2.482 173 F HA 0.728 5.255 4.527 -0.000 0.000 0.331 173 F C -1.850 173.869 175.800 -0.136 0.000 1.115 173 F CA -0.544 57.448 58.000 -0.014 0.000 0.955 173 F CB 1.532 40.581 39.000 0.081 0.000 1.136 173 F HN 0.233 nan 8.300 nan 0.000 0.452 174 V N 5.993 125.315 119.914 -0.986 0.000 2.350 174 V HA 0.227 4.346 4.120 -0.000 0.000 0.285 174 V C -0.040 175.312 176.094 -1.238 0.000 1.014 174 V CA -0.842 60.896 62.300 -0.937 0.000 0.831 174 V CB 1.242 32.596 31.823 -0.781 0.000 1.000 174 V HN 0.847 nan 8.190 nan 0.000 0.433 175 E N 3.720 123.393 120.200 -0.879 0.000 2.418 175 E HA 0.081 4.431 4.350 -0.000 0.000 0.261 175 E C 0.433 176.814 176.600 -0.365 0.000 1.070 175 E CA -0.318 55.807 56.400 -0.458 0.000 0.931 175 E CB 0.665 30.363 29.700 -0.002 0.000 0.954 175 E HN 0.849 nan 8.360 nan 0.000 0.439 176 E N 3.666 123.703 120.200 -0.272 0.000 2.481 176 E HA -0.190 4.160 4.350 -0.000 0.000 0.263 176 E C -0.329 176.141 176.600 -0.216 0.000 0.992 176 E CA 0.033 56.227 56.400 -0.343 0.000 0.938 176 E CB 0.236 29.735 29.700 -0.334 0.000 0.933 176 E HN 0.722 nan 8.360 nan 0.000 0.453 177 H N -1.406 117.602 119.070 -0.103 0.000 3.631 177 H HA -0.155 4.401 4.556 -0.000 0.000 0.202 177 H C -0.292 175.025 175.328 -0.019 0.000 1.029 177 H CA 0.939 56.959 56.048 -0.046 0.000 1.208 177 H CB -1.861 27.893 29.762 -0.014 0.000 1.124 177 H HN 0.373 nan 8.280 nan 0.000 0.329 178 V N 3.698 123.625 119.914 0.021 0.000 2.439 178 V HA 0.136 4.256 4.120 -0.000 0.000 0.271 178 V C -1.667 174.543 176.094 0.194 0.000 1.040 178 V CA -0.891 61.462 62.300 0.087 0.000 1.002 178 V CB 1.106 32.946 31.823 0.027 0.000 1.000 178 V HN -0.021 nan 8.190 nan 0.000 0.477 179 P HA 0.242 nan 4.420 nan 0.000 0.271 179 P C -0.702 176.858 177.300 0.433 0.000 1.216 179 P CA 0.317 63.594 63.100 0.294 0.000 0.776 179 P CB 0.417 32.278 31.700 0.268 0.000 0.881 180 H N 0.314 119.431 119.070 0.079 0.000 3.014 180 H HA 0.845 5.401 4.556 -0.000 0.000 0.337 180 H C -1.893 173.061 175.328 -0.623 0.000 1.320 180 H CA -1.379 54.513 56.048 -0.259 0.000 1.128 180 H CB 1.086 30.693 29.762 -0.259 0.000 1.862 180 H HN 0.488 nan 8.280 nan 0.000 0.536 181 A N 1.286 123.546 122.820 -0.934 0.000 2.547 181 A HA 0.644 4.964 4.320 -0.000 0.000 0.297 181 A C -2.041 175.103 177.584 -0.733 0.000 1.056 181 A CA -0.698 50.870 52.037 -0.781 0.000 0.688 181 A CB 1.469 19.861 19.000 -1.013 0.000 1.282 181 A HN 0.413 nan 8.150 nan 0.000 0.400 182 F N 0.152 120.177 119.950 0.124 0.000 2.577 182 F HA 0.864 5.391 4.527 -0.000 0.000 0.318 182 F C 0.656 176.546 175.800 0.149 0.000 1.065 182 F CA -0.351 57.753 58.000 0.173 0.000 0.929 182 F CB 2.970 42.103 39.000 0.223 0.000 1.237 182 F HN 0.591 nan 8.300 nan 0.000 0.468 183 T N 0.566 115.314 114.554 0.323 0.000 2.802 183 T HA 0.688 5.038 4.350 -0.000 0.000 0.311 183 T C -1.206 173.602 174.700 0.180 0.000 1.405 183 T CA -0.532 61.669 62.100 0.169 0.000 1.016 183 T CB 1.390 70.306 68.868 0.081 0.000 1.352 183 T HN 0.804 nan 8.240 nan 0.000 0.498 184 A N 1.467 124.351 122.820 0.107 0.000 2.332 184 A HA 0.787 5.107 4.320 -0.000 0.000 0.258 184 A C 0.741 178.385 177.584 0.099 0.000 1.087 184 A CA 0.040 52.132 52.037 0.093 0.000 0.802 184 A CB -0.154 18.876 19.000 0.051 0.000 1.042 184 A HN 1.275 nan 8.150 nan 0.000 0.489 185 A N 0.993 123.877 122.820 0.107 0.000 2.520 185 A HA 0.385 4.705 4.320 -0.000 0.000 0.235 185 A C 0.658 178.271 177.584 0.048 0.000 1.065 185 A CA 0.113 52.218 52.037 0.114 0.000 0.764 185 A CB -0.211 18.850 19.000 0.103 0.000 1.002 185 A HN 0.889 nan 8.150 nan 0.000 0.502 186 K N 1.453 121.865 120.400 0.020 0.000 2.504 186 K HA 0.256 4.575 4.320 -0.000 0.000 0.278 186 K C 1.195 177.796 176.600 0.001 0.000 1.025 186 K CA 1.541 57.820 56.287 -0.014 0.000 1.093 186 K CB -0.581 31.901 32.500 -0.031 0.000 0.873 186 K HN 1.869 nan 8.250 nan 0.000 0.483 187 G N 3.430 112.227 108.800 -0.005 0.000 2.283 187 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.280 187 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.280 187 G C 0.532 175.435 174.900 0.004 0.000 1.029 187 G CA 1.012 46.111 45.100 -0.002 0.000 0.840 187 G HN 0.866 nan 8.290 nan 0.000 0.505 188 T N -3.667 110.893 114.554 0.010 0.000 3.069 188 T HA 0.497 4.847 4.350 -0.000 0.000 0.252 188 T C 2.267 176.972 174.700 0.008 0.000 1.053 188 T CA 1.340 63.447 62.100 0.012 0.000 0.964 188 T CB 0.719 69.599 68.868 0.020 0.000 1.005 188 T HN 2.110 nan 8.240 nan 0.000 0.532 189 G N 1.878 110.681 108.800 0.004 0.000 5.045 189 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.229 189 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.229 189 G C 0.223 175.125 174.900 0.003 0.000 1.440 189 G CA 0.398 45.498 45.100 0.001 0.000 0.936 189 G HN 1.809 nan 8.290 nan 0.000 0.690 190 S N -0.721 114.984 115.700 0.008 0.000 2.552 190 S HA 0.932 5.402 4.470 -0.000 0.000 0.272 190 S C -0.597 174.011 174.600 0.013 0.000 1.150 190 S CA 0.435 58.642 58.200 0.011 0.000 0.849 190 S CB 1.524 64.727 63.200 0.005 0.000 1.113 190 S HN 2.415 nan 8.310 nan 0.000 0.458 191 A N 1.204 124.035 122.820 0.019 0.000 2.485 191 A HA 0.917 5.237 4.320 -0.000 0.000 0.292 191 A C -1.159 176.426 177.584 0.003 0.000 1.147 191 A CA -0.934 51.108 52.037 0.007 0.000 0.750 191 A CB 1.778 20.783 19.000 0.007 0.000 1.331 191 A HN 0.903 nan 8.150 nan 0.000 0.419 192 K N 0.819 121.209 120.400 -0.016 0.000 2.376 192 K HA 0.675 4.995 4.320 -0.000 0.000 0.257 192 K C -1.794 174.777 176.600 -0.049 0.000 0.939 192 K CA -0.349 55.928 56.287 -0.016 0.000 0.809 192 K CB 1.058 33.559 32.500 0.002 0.000 1.121 192 K HN 0.623 nan 8.250 nan 0.000 0.425 193 L N 5.058 126.241 121.223 -0.067 0.000 2.325 193 L HA 0.549 4.888 4.340 -0.000 0.000 0.278 193 L C -0.106 176.741 176.870 -0.038 0.000 1.023 193 L CA -0.949 53.820 54.840 -0.118 0.000 0.811 193 L CB 1.752 43.653 42.059 -0.263 0.000 1.249 193 L HN 0.605 nan 8.230 nan 0.000 0.431 194 I N 2.366 122.947 120.570 0.019 0.000 2.336 194 I HA 0.659 4.829 4.170 -0.000 0.000 0.292 194 I C -0.404 175.713 176.117 -0.000 0.000 0.991 194 I CA -0.257 61.075 61.300 0.053 0.000 1.227 194 I CB 1.230 39.308 38.000 0.130 0.000 1.366 194 I HN 0.704 nan 8.210 nan 0.000 0.466 195 A N 7.021 129.844 122.820 0.004 0.000 2.342 195 A HA 0.720 5.040 4.320 -0.000 0.000 0.323 195 A C -1.191 176.452 177.584 0.100 0.000 1.125 195 A CA -0.477 51.561 52.037 0.001 0.000 0.785 195 A CB 1.604 20.578 19.000 -0.042 0.000 1.221 195 A HN 0.505 nan 8.150 nan 0.000 0.463 196 V N 3.968 124.005 119.914 0.206 0.000 2.340 196 V HA 0.234 4.354 4.120 -0.000 0.000 0.277 196 V C 0.185 176.494 176.094 0.358 0.000 1.017 196 V CA -0.719 61.734 62.300 0.254 0.000 0.820 196 V CB 0.873 32.858 31.823 0.270 0.000 1.028 196 V HN 0.962 nan 8.190 nan 0.000 0.436 197 N N 4.427 123.256 118.700 0.216 0.000 2.514 197 N HA 0.599 5.339 4.740 -0.000 0.000 0.277 197 N C -0.854 174.818 175.510 0.270 0.000 1.126 197 N CA -0.138 53.016 53.050 0.173 0.000 0.978 197 N CB 1.068 39.548 38.487 -0.012 0.000 1.106 197 N HN 0.607 nan 8.380 nan 0.000 0.461 198 F N 0.000 119.975 119.950 0.041 0.000 2.286 198 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 198 F CA 0.000 58.023 58.000 0.039 0.000 1.383 198 F CB 0.000 39.031 39.000 0.051 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574