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 1zos_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIAAMP EELAYLVQHL DNTQEQVVLG NTYHTGTIAS HEVVLVESGI DATA SEQUENCE GKVMSAMSVA ILADHFQVDA LINTGSAGAV AEGIAVGDVV IADKLAYHDV DATA SEQUENCE DVTAFGYAYG QMAQQPLYFE SDKTFVAQIQ ESLSQLDQNW HLGLIATGDS DATA SEQUENCE FVAGNDKIEA IKSHFPEVLA VEMEGAAIAQ AAHTLNLPVL VIRAMSDNAN DATA SEQUENCE HEANIFFDEF IIEAGRRSAQ VLLAFLKALD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.379 176.300 0.132 0.000 1.140 1 M CA 0.000 55.375 55.300 0.126 0.000 0.988 1 M CB 0.000 32.696 32.600 0.161 0.000 1.302 2 K N 1.671 122.144 120.400 0.122 0.000 2.293 2 K HA 0.725 5.046 4.320 0.001 0.000 0.267 2 K C -1.804 174.869 176.600 0.121 0.000 1.010 2 K CA -0.443 55.914 56.287 0.117 0.000 0.875 2 K CB 0.860 33.428 32.500 0.114 0.000 1.106 2 K HN 0.664 nan 8.250 nan 0.000 0.450 3 I N 3.218 123.850 120.570 0.103 0.000 2.354 3 I HA 0.275 4.445 4.170 0.001 0.000 0.292 3 I C 0.614 176.765 176.117 0.057 0.000 0.989 3 I CA -0.880 60.470 61.300 0.083 0.000 1.188 3 I CB 1.884 39.906 38.000 0.037 0.000 1.342 3 I HN 0.664 nan 8.210 nan 0.000 0.457 4 G N 7.364 116.202 108.800 0.064 0.000 2.320 4 G HA2 0.642 4.602 3.960 0.001 0.000 0.300 4 G HA3 0.642 4.602 3.960 0.001 0.000 0.300 4 G C -0.524 174.390 174.900 0.024 0.000 1.126 4 G CA -0.365 44.760 45.100 0.041 0.000 0.896 4 G HN 0.517 nan 8.290 nan 0.000 0.436 5 I N 2.827 123.397 120.570 -0.000 0.000 2.362 5 I HA 0.361 4.532 4.170 0.001 0.000 0.289 5 I C -0.324 175.782 176.117 -0.019 0.000 0.994 5 I CA -0.549 60.745 61.300 -0.009 0.000 1.158 5 I CB 1.821 39.813 38.000 -0.014 0.000 1.315 5 I HN 0.218 nan 8.210 nan 0.000 0.451 6 I N 5.650 126.212 120.570 -0.013 0.000 2.404 6 I HA 0.688 4.859 4.170 0.001 0.000 0.293 6 I C -0.041 176.069 176.117 -0.012 0.000 0.992 6 I CA -0.449 60.839 61.300 -0.019 0.000 1.149 6 I CB 1.925 39.921 38.000 -0.005 0.000 1.315 6 I HN 0.601 nan 8.210 nan 0.000 0.446 7 A N 3.878 126.688 122.820 -0.016 0.000 2.393 7 A HA 0.778 5.099 4.320 0.001 0.000 0.306 7 A C 0.467 178.055 177.584 0.007 0.000 1.050 7 A CA -0.272 51.767 52.037 0.003 0.000 0.724 7 A CB 1.623 20.625 19.000 0.004 0.000 1.248 7 A HN 0.859 nan 8.150 nan 0.000 0.424 8 A N 2.538 125.376 122.820 0.030 0.000 1.898 8 A HA 0.233 4.553 4.320 0.001 0.000 0.216 8 A C 0.998 178.606 177.584 0.040 0.000 1.181 8 A CA 1.265 53.323 52.037 0.035 0.000 0.620 8 A CB -0.264 18.768 19.000 0.054 0.000 0.819 8 A HN 0.786 nan 8.150 nan 0.000 0.442 9 M N -1.398 118.238 119.600 0.060 0.000 2.664 9 M HA 0.314 4.794 4.480 0.001 0.000 0.314 9 M C -1.846 174.477 176.300 0.038 0.000 1.200 9 M CA -2.200 53.137 55.300 0.061 0.000 0.916 9 M CB 2.022 34.691 32.600 0.114 0.000 1.717 9 M HN -0.137 nan 8.290 nan 0.000 0.470 10 P HA -0.169 nan 4.420 nan 0.000 0.216 10 P C 0.440 177.747 177.300 0.013 0.000 1.150 10 P CA 1.718 64.826 63.100 0.014 0.000 0.837 10 P CB 0.123 31.831 31.700 0.013 0.000 0.786 11 E N 0.320 120.530 120.200 0.017 0.000 2.265 11 E HA -0.161 4.190 4.350 0.001 0.000 0.196 11 E C 1.764 178.376 176.600 0.020 0.000 0.996 11 E CA 1.063 57.468 56.400 0.009 0.000 0.832 11 E CB -0.575 29.115 29.700 -0.015 0.000 0.756 11 E HN 0.523 nan 8.360 nan 0.000 0.491 12 E N -0.676 119.542 120.200 0.030 0.000 2.474 12 E HA 0.034 4.385 4.350 0.001 0.000 0.194 12 E C 1.168 177.786 176.600 0.031 0.000 1.041 12 E CA 0.073 56.494 56.400 0.034 0.000 0.874 12 E CB 0.329 30.058 29.700 0.049 0.000 0.914 12 E HN 0.102 nan 8.360 nan 0.000 0.498 13 L N -0.379 120.853 121.223 0.016 0.000 2.642 13 L HA 0.324 4.665 4.340 0.001 0.000 0.233 13 L C 1.919 178.779 176.870 -0.017 0.000 1.077 13 L CA 0.513 55.348 54.840 -0.009 0.000 0.879 13 L CB 0.113 42.145 42.059 -0.044 0.000 1.151 13 L HN 0.010 nan 8.230 nan 0.000 0.495 14 A N -0.233 122.590 122.820 0.004 0.000 1.869 14 A HA -0.369 3.951 4.320 0.001 0.000 0.218 14 A C 2.216 179.829 177.584 0.049 0.000 1.203 14 A CA 2.461 54.500 52.037 0.003 0.000 0.638 14 A CB -1.349 17.668 19.000 0.027 0.000 0.831 14 A HN 0.565 nan 8.150 nan 0.000 0.450 15 Y N 0.433 120.732 120.300 -0.001 0.000 2.151 15 Y HA -0.207 4.343 4.550 0.001 0.000 0.284 15 Y C 2.053 178.023 175.900 0.117 0.000 1.166 15 Y CA 2.040 60.182 58.100 0.070 0.000 1.163 15 Y CB -0.274 38.217 38.460 0.051 0.000 0.974 15 Y HN 0.250 nan 8.280 nan 0.000 0.511 16 L N -1.541 119.743 121.223 0.102 0.000 2.093 16 L HA -0.198 4.142 4.340 0.001 0.000 0.208 16 L C 2.305 179.128 176.870 -0.077 0.000 1.085 16 L CA 0.963 55.808 54.840 0.008 0.000 0.755 16 L CB -0.731 41.340 42.059 0.020 0.000 0.904 16 L HN 0.081 nan 8.230 nan 0.000 0.435 17 V N -0.321 119.508 119.914 -0.141 0.000 2.407 17 V HA -0.286 3.835 4.120 0.001 0.000 0.248 17 V C 2.345 178.332 176.094 -0.178 0.000 1.055 17 V CA 1.619 63.782 62.300 -0.227 0.000 1.049 17 V CB -0.579 31.022 31.823 -0.369 0.000 0.662 17 V HN 0.523 nan 8.190 nan 0.000 0.455 18 Q N -1.058 118.627 119.800 -0.192 0.000 2.364 18 Q HA -0.094 4.246 4.340 0.001 0.000 0.207 18 Q C 1.324 177.055 176.000 -0.448 0.000 0.970 18 Q CA 0.873 56.502 55.803 -0.289 0.000 0.888 18 Q CB -0.025 28.523 28.738 -0.316 0.000 0.951 18 Q HN 0.724 nan 8.270 nan 0.000 0.469 19 H N -0.542 118.370 119.070 -0.263 0.000 2.486 19 H HA 0.165 4.721 4.556 0.001 0.000 0.284 19 H C -0.600 174.645 175.328 -0.140 0.000 1.103 19 H CA -0.294 55.614 56.048 -0.233 0.000 1.089 19 H CB 0.516 30.072 29.762 -0.342 0.000 1.603 19 H HN 0.075 nan 8.280 nan 0.000 0.557 20 L N 2.657 123.850 121.223 -0.050 0.000 2.265 20 L HA 0.221 4.562 4.340 0.001 0.000 0.288 20 L C -0.146 176.712 176.870 -0.019 0.000 1.058 20 L CA -0.418 54.407 54.840 -0.024 0.000 0.809 20 L CB 0.700 42.740 42.059 -0.031 0.000 1.179 20 L HN -0.009 nan 8.230 nan 0.000 0.429 21 D N 4.315 124.714 120.400 -0.001 0.000 2.283 21 D HA 0.190 4.830 4.640 0.001 0.000 0.248 21 D C 0.173 176.479 176.300 0.010 0.000 1.072 21 D CA 0.009 54.008 54.000 -0.001 0.000 0.929 21 D CB 0.680 41.483 40.800 0.004 0.000 1.182 21 D HN 0.677 nan 8.370 nan 0.000 0.433 22 N N -0.215 118.490 118.700 0.008 0.000 2.721 22 N HA -0.153 4.587 4.740 0.001 0.000 0.249 22 N C -0.641 174.886 175.510 0.029 0.000 1.072 22 N CA 0.118 53.178 53.050 0.017 0.000 0.710 22 N CB -0.992 37.507 38.487 0.020 0.000 0.993 22 N HN 0.337 nan 8.380 nan 0.000 0.547 23 T N 1.209 115.779 114.554 0.026 0.000 2.934 23 T HA 0.088 4.439 4.350 0.001 0.000 0.306 23 T C 0.356 175.089 174.700 0.056 0.000 1.042 23 T CA 0.440 62.568 62.100 0.045 0.000 1.145 23 T CB 0.956 69.846 68.868 0.036 0.000 0.982 23 T HN 0.160 nan 8.240 nan 0.000 0.544 24 Q N 1.440 121.286 119.800 0.076 0.000 2.418 24 Q HA 0.401 4.742 4.340 0.001 0.000 0.282 24 Q C -1.165 174.876 176.000 0.068 0.000 1.044 24 Q CA -0.855 54.989 55.803 0.068 0.000 0.813 24 Q CB 2.664 31.442 28.738 0.067 0.000 1.428 24 Q HN 0.617 nan 8.270 nan 0.000 0.402 25 E N 1.390 121.613 120.200 0.038 0.000 2.234 25 E HA 0.364 4.715 4.350 0.001 0.000 0.266 25 E C -1.311 175.303 176.600 0.025 0.000 0.877 25 E CA -0.504 55.883 56.400 -0.022 0.000 0.758 25 E CB 2.312 31.967 29.700 -0.075 0.000 1.170 25 E HN 0.265 nan 8.360 nan 0.000 0.415 26 Q N 1.500 121.337 119.800 0.061 0.000 2.321 26 Q HA 0.399 4.740 4.340 0.001 0.000 0.270 26 Q C -1.075 174.997 176.000 0.120 0.000 1.032 26 Q CA -0.798 55.075 55.803 0.117 0.000 0.784 26 Q CB 2.790 31.668 28.738 0.232 0.000 1.264 26 Q HN 0.276 nan 8.270 nan 0.000 0.448 27 V N 3.296 123.252 119.914 0.069 0.000 2.406 27 V HA 0.329 4.450 4.120 0.001 0.000 0.272 27 V C -0.288 175.825 176.094 0.032 0.000 1.043 27 V CA -0.431 61.913 62.300 0.073 0.000 0.915 27 V CB 1.271 33.118 31.823 0.040 0.000 0.988 27 V HN 0.487 nan 8.190 nan 0.000 0.466 28 V N 5.958 125.904 119.914 0.054 0.000 2.483 28 V HA 0.419 4.539 4.120 0.001 0.000 0.297 28 V C 0.362 176.482 176.094 0.044 0.000 1.027 28 V CA -0.804 61.438 62.300 -0.097 0.000 0.855 28 V CB 1.595 33.117 31.823 -0.502 0.000 0.995 28 V HN 0.821 nan 8.190 nan 0.000 0.424 29 L N 4.601 125.838 121.223 0.023 0.000 3.737 29 L HA -0.280 4.061 4.340 0.001 0.000 0.418 29 L C 1.454 178.364 176.870 0.066 0.000 1.216 29 L CA 0.759 55.629 54.840 0.050 0.000 0.915 29 L CB -1.514 40.584 42.059 0.064 0.000 1.834 29 L HN 1.239 nan 8.230 nan 0.000 0.943 30 G N -1.273 107.561 108.800 0.057 0.000 2.184 30 G HA2 -0.348 3.613 3.960 0.001 0.000 0.264 30 G HA3 -0.348 3.613 3.960 0.001 0.000 0.264 30 G C 0.125 175.060 174.900 0.058 0.000 0.975 30 G CA 0.667 45.796 45.100 0.049 0.000 0.642 30 G HN 0.541 nan 8.290 nan 0.000 0.536 31 N N 0.075 118.838 118.700 0.105 0.000 2.370 31 N HA 0.607 5.348 4.740 0.001 0.000 0.303 31 N C -0.273 175.294 175.510 0.095 0.000 1.103 31 N CA -0.009 53.085 53.050 0.073 0.000 0.848 31 N CB 1.239 39.765 38.487 0.064 0.000 1.235 31 N HN 0.021 nan 8.380 nan 0.000 0.496 32 T N 2.991 117.511 114.554 -0.057 0.000 2.749 32 T HA 0.258 4.608 4.350 0.001 0.000 0.295 32 T C -0.778 173.726 174.700 -0.327 0.000 0.936 32 T CA 0.203 62.218 62.100 -0.141 0.000 1.060 32 T CB -0.266 68.456 68.868 -0.243 0.000 0.904 32 T HN 0.239 nan 8.240 nan 0.000 0.500 33 Y N 3.036 123.172 120.300 -0.273 0.000 2.331 33 Y HA 0.262 4.813 4.550 0.001 0.000 0.338 33 Y C 1.024 176.720 175.900 -0.339 0.000 0.976 33 Y CA -0.962 56.957 58.100 -0.302 0.000 1.137 33 Y CB 0.711 38.948 38.460 -0.371 0.000 1.172 33 Y HN 0.591 nan 8.280 nan 0.000 0.478 34 H N 2.507 121.546 119.070 -0.052 0.000 2.652 34 H HA 0.268 4.825 4.556 0.001 0.000 0.298 34 H C 0.123 175.434 175.328 -0.030 0.000 1.076 34 H CA -0.286 55.747 56.048 -0.026 0.000 1.360 34 H CB 0.936 30.671 29.762 -0.045 0.000 1.421 34 H HN 0.630 nan 8.280 nan 0.000 0.464 35 T N 0.880 115.495 114.554 0.101 0.000 2.925 35 T HA 0.732 5.082 4.350 0.001 0.000 0.285 35 T C 0.699 175.448 174.700 0.082 0.000 1.021 35 T CA -0.252 61.900 62.100 0.085 0.000 1.042 35 T CB 2.496 71.442 68.868 0.129 0.000 1.037 35 T HN 0.799 nan 8.240 nan 0.000 0.481 36 G N 0.889 109.730 108.800 0.069 0.000 2.398 36 G HA2 0.468 4.429 3.960 0.001 0.000 0.251 36 G HA3 0.468 4.429 3.960 0.001 0.000 0.251 36 G C -0.645 174.284 174.900 0.048 0.000 1.277 36 G CA -0.149 44.984 45.100 0.054 0.000 0.927 36 G HN 1.542 nan 8.290 nan 0.000 0.477 37 T N -1.866 112.711 114.554 0.038 0.000 2.906 37 T HA 0.789 5.140 4.350 0.001 0.000 0.295 37 T C -0.838 173.884 174.700 0.038 0.000 1.075 37 T CA -0.706 61.419 62.100 0.041 0.000 1.005 37 T CB 2.149 71.034 68.868 0.029 0.000 1.136 37 T HN 0.922 nan 8.240 nan 0.000 0.498 38 I N 1.431 122.034 120.570 0.056 0.000 2.529 38 I HA 0.533 4.704 4.170 0.001 0.000 0.284 38 I C 0.471 176.643 176.117 0.092 0.000 1.088 38 I CA -0.987 60.341 61.300 0.046 0.000 1.062 38 I CB 1.595 39.606 38.000 0.019 0.000 1.218 38 I HN 1.206 nan 8.210 nan 0.000 0.442 39 A N 5.252 128.111 122.820 0.065 0.000 2.739 39 A HA -0.205 4.116 4.320 0.001 0.000 0.296 39 A C 1.218 178.853 177.584 0.086 0.000 1.488 39 A CA 1.231 53.317 52.037 0.083 0.000 0.746 39 A CB -1.758 17.298 19.000 0.095 0.000 1.047 39 A HN 2.152 nan 8.150 nan 0.000 0.477 40 S N -3.518 112.184 115.700 0.002 0.000 2.769 40 S HA -0.296 4.174 4.470 0.001 0.000 0.264 40 S C -0.023 174.474 174.600 -0.172 0.000 1.288 40 S CA 2.148 60.287 58.200 -0.102 0.000 1.378 40 S CB -2.474 60.619 63.200 -0.178 0.000 1.702 40 S HN 2.158 nan 8.310 nan 0.000 0.656 41 H N 2.093 121.146 119.070 -0.030 0.000 2.527 41 H HA 0.721 5.278 4.556 0.001 0.000 0.321 41 H C 0.093 175.419 175.328 -0.004 0.000 1.087 41 H CA 0.067 56.102 56.048 -0.022 0.000 1.337 41 H CB 1.005 30.739 29.762 -0.047 0.000 1.440 41 H HN 0.500 nan 8.280 nan 0.000 0.490 42 E N 2.764 123.028 120.200 0.107 0.000 2.344 42 E HA 0.323 4.673 4.350 0.001 0.000 0.270 42 E C -0.807 175.848 176.600 0.091 0.000 1.021 42 E CA -0.454 55.996 56.400 0.084 0.000 0.887 42 E CB 0.387 30.132 29.700 0.074 0.000 0.997 42 E HN 0.450 nan 8.360 nan 0.000 0.429 43 V N 1.190 121.146 119.914 0.070 0.000 3.130 43 V HA 0.786 4.906 4.120 0.001 0.000 0.310 43 V C -1.031 175.080 176.094 0.029 0.000 1.158 43 V CA -0.990 61.340 62.300 0.049 0.000 1.029 43 V CB 2.263 34.105 31.823 0.031 0.000 1.057 43 V HN 0.354 nan 8.190 nan 0.000 0.436 44 V N 2.981 122.891 119.914 -0.006 0.000 2.524 44 V HA 0.502 4.622 4.120 0.001 0.000 0.297 44 V C -0.427 175.631 176.094 -0.059 0.000 1.035 44 V CA -0.313 61.939 62.300 -0.080 0.000 0.867 44 V CB 1.352 33.033 31.823 -0.238 0.000 1.004 44 V HN 0.829 nan 8.190 nan 0.000 0.426 45 L N 5.088 126.298 121.223 -0.021 0.000 2.322 45 L HA 0.858 5.199 4.340 0.001 0.000 0.279 45 L C -0.438 176.399 176.870 -0.055 0.000 1.036 45 L CA -0.827 54.004 54.840 -0.015 0.000 0.807 45 L CB 1.853 43.910 42.059 -0.003 0.000 1.226 45 L HN 0.458 nan 8.230 nan 0.000 0.433 46 V N 2.390 122.224 119.914 -0.133 0.000 2.969 46 V HA 0.277 4.398 4.120 0.001 0.000 0.304 46 V C -1.093 174.893 176.094 -0.179 0.000 1.192 46 V CA -0.429 61.689 62.300 -0.303 0.000 0.962 46 V CB 2.443 33.864 31.823 -0.670 0.000 1.045 46 V HN 0.900 nan 8.190 nan 0.000 0.428 47 E N 3.241 123.343 120.200 -0.163 0.000 2.046 47 E HA 0.316 4.667 4.350 0.001 0.000 0.279 47 E C 0.853 177.392 176.600 -0.103 0.000 0.989 47 E CA 0.346 56.695 56.400 -0.085 0.000 0.798 47 E CB 1.428 31.102 29.700 -0.042 0.000 1.086 47 E HN 0.901 nan 8.360 nan 0.000 0.399 48 S N 3.260 118.919 115.700 -0.068 0.000 2.414 48 S HA 0.217 4.688 4.470 0.001 0.000 0.227 48 S C 1.025 175.617 174.600 -0.014 0.000 1.022 48 S CA 0.403 58.578 58.200 -0.042 0.000 0.958 48 S CB -0.076 63.114 63.200 -0.015 0.000 0.797 48 S HN 0.802 nan 8.310 nan 0.000 0.493 49 G N 0.422 109.219 108.800 -0.004 0.000 2.555 49 G HA2 0.020 3.980 3.960 0.001 0.000 0.686 49 G HA3 0.020 3.980 3.960 0.001 0.000 0.686 49 G C -0.848 174.060 174.900 0.014 0.000 1.275 49 G CA -0.628 44.476 45.100 0.007 0.000 0.871 49 G HN 0.462 nan 8.290 nan 0.000 0.603 50 I N 1.631 122.210 120.570 0.015 0.000 2.519 50 I HA 0.569 4.739 4.170 0.001 0.000 0.287 50 I C 1.161 177.286 176.117 0.013 0.000 1.047 50 I CA 1.066 62.375 61.300 0.016 0.000 1.381 50 I CB 1.059 39.062 38.000 0.005 0.000 1.417 50 I HN 2.069 nan 8.210 nan 0.000 0.540 51 G N 4.701 113.512 108.800 0.018 0.000 2.603 51 G HA2 -0.159 3.802 3.960 0.001 0.000 0.686 51 G HA3 -0.159 3.802 3.960 0.001 0.000 0.686 51 G C 0.094 175.003 174.900 0.016 0.000 1.286 51 G CA -0.569 44.541 45.100 0.016 0.000 0.871 51 G HN 0.628 nan 8.290 nan 0.000 0.568 52 K N -0.463 119.945 120.400 0.012 0.000 2.026 52 K HA -0.037 4.283 4.320 0.001 0.000 0.208 52 K C 2.660 179.264 176.600 0.006 0.000 1.048 52 K CA 1.828 58.124 56.287 0.015 0.000 0.929 52 K CB -0.319 32.173 32.500 -0.013 0.000 0.713 52 K HN 0.331 nan 8.250 nan 0.000 0.439 53 V N 1.603 121.516 119.914 -0.003 0.000 2.261 53 V HA -0.272 3.849 4.120 0.001 0.000 0.246 53 V C 2.383 178.484 176.094 0.012 0.000 1.047 53 V CA 1.576 63.876 62.300 0.001 0.000 1.015 53 V CB -0.355 31.466 31.823 -0.003 0.000 0.642 53 V HN 0.332 nan 8.190 nan 0.000 0.446 54 M N 0.842 120.450 119.600 0.013 0.000 2.086 54 M HA -0.121 4.360 4.480 0.001 0.000 0.261 54 M C 2.567 178.880 176.300 0.023 0.000 1.067 54 M CA 2.357 57.668 55.300 0.019 0.000 1.116 54 M CB -1.747 30.862 32.600 0.014 0.000 1.348 54 M HN 0.636 nan 8.290 nan 0.000 0.407 55 S N 0.690 116.402 115.700 0.018 0.000 2.383 55 S HA -0.019 4.452 4.470 0.001 0.000 0.227 55 S C 2.166 176.780 174.600 0.024 0.000 1.026 55 S CA 1.158 59.369 58.200 0.018 0.000 0.981 55 S CB -0.788 62.420 63.200 0.013 0.000 0.818 55 S HN 0.430 nan 8.310 nan 0.000 0.472 56 A N 2.207 125.040 122.820 0.020 0.000 1.902 56 A HA 0.059 4.380 4.320 0.001 0.000 0.217 56 A C 2.379 179.985 177.584 0.038 0.000 1.181 56 A CA 1.683 53.732 52.037 0.020 0.000 0.623 56 A CB -0.805 18.203 19.000 0.012 0.000 0.818 56 A HN 0.570 nan 8.150 nan 0.000 0.443 57 M N 0.386 120.012 119.600 0.044 0.000 2.117 57 M HA -0.170 4.311 4.480 0.001 0.000 0.262 57 M C 2.547 178.906 176.300 0.099 0.000 1.065 57 M CA 1.869 57.207 55.300 0.063 0.000 1.114 57 M CB -0.493 32.143 32.600 0.061 0.000 1.361 57 M HN 0.684 nan 8.290 nan 0.000 0.408 58 S N -0.013 115.747 115.700 0.100 0.000 2.382 58 S HA -0.101 4.370 4.470 0.001 0.000 0.228 58 S C 1.802 176.492 174.600 0.151 0.000 1.027 58 S CA 1.397 59.687 58.200 0.148 0.000 0.991 58 S CB -1.029 62.216 63.200 0.075 0.000 0.823 58 S HN 0.292 nan 8.310 nan 0.000 0.469 59 V N 2.675 122.646 119.914 0.095 0.000 2.295 59 V HA -0.108 4.013 4.120 0.001 0.000 0.246 59 V C 3.199 179.352 176.094 0.099 0.000 1.049 59 V CA 1.667 64.019 62.300 0.086 0.000 1.024 59 V CB -1.578 30.275 31.823 0.049 0.000 0.648 59 V HN 0.685 nan 8.190 nan 0.000 0.447 60 A N -0.039 122.832 122.820 0.086 0.000 1.908 60 A HA -0.197 4.123 4.320 0.001 0.000 0.218 60 A C 2.171 179.818 177.584 0.104 0.000 1.181 60 A CA 2.085 54.170 52.037 0.080 0.000 0.627 60 A CB -0.558 18.479 19.000 0.062 0.000 0.818 60 A HN 0.527 nan 8.150 nan 0.000 0.445 61 I N -0.571 120.077 120.570 0.131 0.000 2.252 61 I HA -0.222 3.949 4.170 0.001 0.000 0.245 61 I C 2.347 178.603 176.117 0.233 0.000 1.102 61 I CA 0.927 62.311 61.300 0.140 0.000 1.385 61 I CB -0.323 37.739 38.000 0.105 0.000 1.064 61 I HN 0.276 nan 8.210 nan 0.000 0.414 62 L N 0.538 121.912 121.223 0.252 0.000 2.046 62 L HA -0.201 4.140 4.340 0.001 0.000 0.208 62 L C 2.817 179.837 176.870 0.250 0.000 1.077 62 L CA 1.407 56.416 54.840 0.282 0.000 0.747 62 L CB -0.648 41.523 42.059 0.186 0.000 0.896 62 L HN 0.249 nan 8.230 nan 0.000 0.432 63 A N -0.469 122.451 122.820 0.167 0.000 1.897 63 A HA -0.235 4.086 4.320 0.001 0.000 0.215 63 A C 1.950 179.596 177.584 0.102 0.000 1.181 63 A CA 2.011 54.121 52.037 0.122 0.000 0.620 63 A CB -0.447 18.605 19.000 0.086 0.000 0.821 63 A HN 0.419 nan 8.150 nan 0.000 0.443 64 D N -2.303 118.154 120.400 0.094 0.000 2.202 64 D HA -0.120 4.521 4.640 0.001 0.000 0.214 64 D C 1.939 178.243 176.300 0.007 0.000 0.967 64 D CA 1.078 55.104 54.000 0.043 0.000 0.871 64 D CB -0.259 40.560 40.800 0.031 0.000 1.020 64 D HN 0.452 nan 8.370 nan 0.000 0.474 65 H N -1.090 117.932 119.070 -0.079 0.000 2.363 65 H HA -0.032 4.524 4.556 0.001 0.000 0.301 65 H C 1.032 176.085 175.328 -0.459 0.000 1.074 65 H CA 1.169 57.039 56.048 -0.296 0.000 1.354 65 H CB -0.028 29.488 29.762 -0.410 0.000 1.397 65 H HN 0.232 nan 8.280 nan 0.000 0.516 66 F N 0.428 120.451 119.950 0.122 0.000 2.721 66 F HA 0.166 4.694 4.527 0.001 0.000 0.301 66 F C 0.854 176.687 175.800 0.055 0.000 1.096 66 F CA -0.048 58.007 58.000 0.091 0.000 1.308 66 F CB 0.265 39.316 39.000 0.085 0.000 1.086 66 F HN -0.004 nan 8.300 nan 0.000 0.587 67 Q N 0.881 120.782 119.800 0.169 0.000 2.451 67 Q HA -0.163 4.177 4.340 0.001 0.000 0.305 67 Q C -0.027 176.052 176.000 0.132 0.000 1.345 67 Q CA 0.311 56.181 55.803 0.110 0.000 0.854 67 Q CB -2.086 26.686 28.738 0.057 0.000 1.162 67 Q HN 0.369 nan 8.270 nan 0.000 0.440 68 V N -2.932 117.079 119.914 0.161 0.000 3.096 68 V HA 0.076 4.197 4.120 0.001 0.000 0.306 68 V C 1.019 177.181 176.094 0.114 0.000 1.088 68 V CA 0.320 62.704 62.300 0.141 0.000 1.129 68 V CB 1.191 33.097 31.823 0.138 0.000 1.014 68 V HN 0.233 nan 8.190 nan 0.000 0.486 69 D N 1.718 122.187 120.400 0.116 0.000 2.389 69 D HA 0.453 5.094 4.640 0.001 0.000 0.206 69 D C 0.552 176.932 176.300 0.133 0.000 1.055 69 D CA 1.265 55.330 54.000 0.109 0.000 0.856 69 D CB 1.301 42.164 40.800 0.106 0.000 0.957 69 D HN 0.941 nan 8.370 nan 0.000 0.509 70 A N 0.281 123.199 122.820 0.162 0.000 2.599 70 A HA 0.700 5.021 4.320 0.001 0.000 0.290 70 A C -1.807 175.882 177.584 0.174 0.000 1.101 70 A CA -0.575 51.593 52.037 0.217 0.000 0.674 70 A CB 1.188 20.422 19.000 0.390 0.000 1.277 70 A HN 0.041 nan 8.150 nan 0.000 0.419 71 L N 0.608 121.941 121.223 0.183 0.000 2.408 71 L HA 0.682 5.023 4.340 0.001 0.000 0.268 71 L C -1.148 175.776 176.870 0.090 0.000 0.986 71 L CA -0.275 54.633 54.840 0.112 0.000 0.820 71 L CB 2.074 44.187 42.059 0.089 0.000 1.303 71 L HN 0.618 nan 8.230 nan 0.000 0.411 72 I N 2.145 122.734 120.570 0.032 0.000 2.533 72 I HA 0.344 4.514 4.170 0.001 0.000 0.290 72 I C -0.934 175.177 176.117 -0.011 0.000 1.056 72 I CA -0.564 60.729 61.300 -0.011 0.000 1.057 72 I CB 2.339 40.301 38.000 -0.063 0.000 1.240 72 I HN 0.529 nan 8.210 nan 0.000 0.423 73 N N 3.282 121.973 118.700 -0.016 0.000 2.362 73 N HA 0.537 5.278 4.740 0.001 0.000 0.298 73 N C -1.074 174.426 175.510 -0.016 0.000 1.048 73 N CA -0.079 52.964 53.050 -0.010 0.000 0.858 73 N CB 1.926 40.410 38.487 -0.006 0.000 1.218 73 N HN 0.624 nan 8.380 nan 0.000 0.488 74 T N 1.224 115.775 114.554 -0.005 0.000 2.909 74 T HA 0.841 5.191 4.350 0.001 0.000 0.299 74 T C -0.321 174.391 174.700 0.020 0.000 1.073 74 T CA 0.196 62.295 62.100 -0.001 0.000 0.999 74 T CB 0.744 69.610 68.868 -0.003 0.000 1.098 74 T HN 0.806 nan 8.240 nan 0.000 0.477 75 G N 1.881 110.699 108.800 0.030 0.000 2.367 75 G HA2 0.429 4.390 3.960 0.001 0.000 0.272 75 G HA3 0.429 4.390 3.960 0.001 0.000 0.272 75 G C -0.736 174.214 174.900 0.083 0.000 1.271 75 G CA 0.019 45.156 45.100 0.060 0.000 0.893 75 G HN 1.374 nan 8.290 nan 0.000 0.485 76 S N -0.744 115.041 115.700 0.142 0.000 2.690 76 S HA 0.985 5.456 4.470 0.001 0.000 0.291 76 S C 0.051 174.763 174.600 0.187 0.000 1.138 76 S CA 0.542 58.856 58.200 0.190 0.000 1.013 76 S CB 1.802 65.196 63.200 0.322 0.000 1.053 76 S HN 2.496 nan 8.310 nan 0.000 0.539 77 A N 0.142 123.071 122.820 0.181 0.000 2.586 77 A HA 0.800 5.121 4.320 0.001 0.000 0.290 77 A C -0.270 177.387 177.584 0.121 0.000 1.086 77 A CA -0.534 51.582 52.037 0.131 0.000 0.665 77 A CB 0.637 19.686 19.000 0.082 0.000 1.279 77 A HN 1.511 nan 8.150 nan 0.000 0.423 78 G N 0.011 108.840 108.800 0.048 0.000 2.332 78 G HA2 0.686 4.646 3.960 0.001 0.000 0.310 78 G HA3 0.686 4.646 3.960 0.001 0.000 0.310 78 G C 0.103 175.002 174.900 -0.002 0.000 1.123 78 G CA 0.332 45.439 45.100 0.012 0.000 0.873 78 G HN 1.709 nan 8.290 nan 0.000 0.460 79 A N 1.624 124.451 122.820 0.010 0.000 2.409 79 A HA 0.497 4.818 4.320 0.001 0.000 0.267 79 A C 1.201 178.761 177.584 -0.039 0.000 1.127 79 A CA 0.105 52.133 52.037 -0.015 0.000 0.795 79 A CB 0.848 19.843 19.000 -0.007 0.000 1.061 79 A HN 1.601 nan 8.150 nan 0.000 0.502 80 V N -0.296 119.588 119.914 -0.050 0.000 3.539 80 V HA 0.528 4.648 4.120 0.001 0.000 0.262 80 V C 0.975 177.037 176.094 -0.055 0.000 1.381 80 V CA 0.605 62.873 62.300 -0.054 0.000 1.060 80 V CB -1.034 30.758 31.823 -0.052 0.000 0.842 80 V HN 1.140 nan 8.190 nan 0.000 0.445 81 A N 1.677 124.456 122.820 -0.069 0.000 2.401 81 A HA 0.485 4.806 4.320 0.001 0.000 0.259 81 A C 0.318 177.850 177.584 -0.087 0.000 1.103 81 A CA -0.220 51.770 52.037 -0.077 0.000 0.789 81 A CB -0.045 18.893 19.000 -0.103 0.000 1.035 81 A HN 0.447 nan 8.150 nan 0.000 0.491 82 E N 0.926 121.085 120.200 -0.068 0.000 2.480 82 E HA 0.276 4.626 4.350 0.001 0.000 0.258 82 E C 1.220 177.775 176.600 -0.075 0.000 0.984 82 E CA 1.492 57.856 56.400 -0.060 0.000 0.930 82 E CB 0.490 30.163 29.700 -0.046 0.000 0.936 82 E HN 1.338 nan 8.360 nan 0.000 0.466 83 G N 3.209 111.970 108.800 -0.065 0.000 2.254 83 G HA2 -0.264 3.697 3.960 0.001 0.000 0.225 83 G HA3 -0.264 3.697 3.960 0.001 0.000 0.225 83 G C 0.424 175.276 174.900 -0.081 0.000 1.003 83 G CA -0.217 44.845 45.100 -0.063 0.000 0.622 83 G HN 0.491 nan 8.290 nan 0.000 0.507 84 I N 2.465 122.951 120.570 -0.140 0.000 2.471 84 I HA 0.496 4.667 4.170 0.001 0.000 0.286 84 I C 0.965 177.057 176.117 -0.041 0.000 1.079 84 I CA 0.142 61.343 61.300 -0.166 0.000 1.398 84 I CB 1.280 39.119 38.000 -0.268 0.000 1.403 84 I HN 0.386 nan 8.210 nan 0.000 0.530 85 A N 6.492 129.324 122.820 0.019 0.000 2.294 85 A HA 0.602 4.923 4.320 0.001 0.000 0.330 85 A C -0.199 177.390 177.584 0.007 0.000 1.133 85 A CA -0.555 51.491 52.037 0.016 0.000 0.836 85 A CB 0.995 20.003 19.000 0.013 0.000 1.190 85 A HN 0.445 nan 8.150 nan 0.000 0.492 86 V N 1.151 121.054 119.914 -0.018 0.000 2.599 86 V HA 0.402 4.522 4.120 0.001 0.000 0.300 86 V C 1.578 177.578 176.094 -0.156 0.000 1.034 86 V CA 1.977 64.224 62.300 -0.088 0.000 1.115 86 V CB 0.230 31.941 31.823 -0.187 0.000 0.934 86 V HN 1.940 nan 8.190 nan 0.000 0.485 87 G N 3.746 112.467 108.800 -0.132 0.000 2.234 87 G HA2 -0.186 3.775 3.960 0.001 0.000 0.235 87 G HA3 -0.186 3.775 3.960 0.001 0.000 0.235 87 G C -0.008 174.873 174.900 -0.031 0.000 0.997 87 G CA 0.047 45.078 45.100 -0.115 0.000 0.623 87 G HN 0.666 nan 8.290 nan 0.000 0.514 88 D N 0.130 120.542 120.400 0.019 0.000 2.357 88 D HA 0.503 5.144 4.640 0.001 0.000 0.242 88 D C 0.479 176.839 176.300 0.099 0.000 1.153 88 D CA 0.123 54.174 54.000 0.085 0.000 0.918 88 D CB 1.635 42.566 40.800 0.218 0.000 1.181 88 D HN 0.225 nan 8.370 nan 0.000 0.435 89 V N 1.515 121.499 119.914 0.117 0.000 2.459 89 V HA 0.346 4.466 4.120 0.001 0.000 0.295 89 V C -0.088 176.117 176.094 0.185 0.000 1.029 89 V CA -0.752 61.615 62.300 0.112 0.000 0.874 89 V CB 1.957 33.820 31.823 0.066 0.000 0.985 89 V HN 0.213 nan 8.190 nan 0.000 0.438 90 V N 6.267 126.274 119.914 0.154 0.000 2.384 90 V HA 0.496 4.617 4.120 0.001 0.000 0.287 90 V C -0.438 175.718 176.094 0.103 0.000 1.020 90 V CA -0.484 61.919 62.300 0.171 0.000 0.850 90 V CB 1.646 33.546 31.823 0.128 0.000 0.987 90 V HN 0.664 nan 8.190 nan 0.000 0.436 91 I N 4.294 124.934 120.570 0.117 0.000 2.336 91 I HA 0.578 4.749 4.170 0.001 0.000 0.292 91 I C 0.688 176.836 176.117 0.052 0.000 0.991 91 I CA -0.033 61.290 61.300 0.039 0.000 1.227 91 I CB 1.633 39.635 38.000 0.002 0.000 1.366 91 I HN 0.671 nan 8.210 nan 0.000 0.466 92 A N 4.752 127.585 122.820 0.022 0.000 2.302 92 A HA 0.362 4.683 4.320 0.001 0.000 0.295 92 A C 0.772 178.372 177.584 0.028 0.000 1.235 92 A CA -0.478 51.577 52.037 0.030 0.000 0.876 92 A CB -0.020 18.993 19.000 0.022 0.000 1.133 92 A HN 0.794 nan 8.150 nan 0.000 0.533 93 D N 2.085 122.505 120.400 0.032 0.000 2.305 93 D HA 0.042 4.683 4.640 0.001 0.000 0.206 93 D C 0.293 176.606 176.300 0.021 0.000 0.974 93 D CA 1.111 55.127 54.000 0.027 0.000 0.871 93 D CB 0.222 41.036 40.800 0.023 0.000 0.947 93 D HN 0.491 nan 8.370 nan 0.000 0.516 94 K N -0.642 119.770 120.400 0.020 0.000 2.532 94 K HA 0.598 4.918 4.320 0.001 0.000 0.265 94 K C -1.380 175.266 176.600 0.076 0.000 0.948 94 K CA -0.817 55.493 56.287 0.039 0.000 0.842 94 K CB 2.518 34.986 32.500 -0.052 0.000 1.392 94 K HN -0.113 nan 8.250 nan 0.000 0.436 95 L N 0.788 122.091 121.223 0.134 0.000 2.409 95 L HA 0.841 5.182 4.340 0.001 0.000 0.262 95 L C -1.125 175.793 176.870 0.081 0.000 0.992 95 L CA -0.561 54.327 54.840 0.080 0.000 0.817 95 L CB 2.241 44.321 42.059 0.035 0.000 1.350 95 L HN 0.861 nan 8.230 nan 0.000 0.411 96 A N 0.741 123.479 122.820 -0.136 0.000 2.612 96 A HA 0.726 5.046 4.320 0.001 0.000 0.293 96 A C -1.976 175.359 177.584 -0.415 0.000 1.075 96 A CA -0.515 51.325 52.037 -0.329 0.000 0.680 96 A CB 0.832 19.494 19.000 -0.563 0.000 1.279 96 A HN 0.508 nan 8.150 nan 0.000 0.411 97 Y N 0.966 121.152 120.300 -0.190 0.000 2.304 97 Y HA 0.343 4.894 4.550 0.001 0.000 0.328 97 Y C 1.554 177.347 175.900 -0.178 0.000 1.123 97 Y CA 0.546 58.524 58.100 -0.205 0.000 1.218 97 Y CB 1.038 39.407 38.460 -0.151 0.000 1.207 97 Y HN 0.965 nan 8.280 nan 0.000 0.495 98 H N -1.492 117.646 119.070 0.114 0.000 2.575 98 H HA 0.098 4.654 4.556 0.001 0.000 0.267 98 H C 0.099 175.604 175.328 0.295 0.000 0.966 98 H CA 0.290 56.497 56.048 0.264 0.000 1.165 98 H CB 0.138 30.023 29.762 0.205 0.000 1.433 98 H HN 0.582 nan 8.280 nan 0.000 0.544 99 D N 0.441 120.848 120.400 0.013 0.000 2.538 99 D HA 0.119 4.760 4.640 0.001 0.000 0.231 99 D C -0.522 175.704 176.300 -0.123 0.000 1.229 99 D CA -0.415 53.609 54.000 0.039 0.000 0.828 99 D CB -0.288 40.481 40.800 -0.053 0.000 1.035 99 D HN 0.188 nan 8.370 nan 0.000 0.495 100 V N 0.938 120.692 119.914 -0.267 0.000 2.417 100 V HA 0.369 4.490 4.120 0.001 0.000 0.291 100 V C -0.747 175.021 176.094 -0.543 0.000 1.024 100 V CA -0.643 61.447 62.300 -0.350 0.000 0.861 100 V CB 1.779 33.417 31.823 -0.309 0.000 0.985 100 V HN 0.089 nan 8.190 nan 0.000 0.436 101 D N 4.191 124.402 120.400 -0.315 0.000 2.389 101 D HA 0.356 4.997 4.640 0.001 0.000 0.256 101 D C -0.360 175.902 176.300 -0.063 0.000 1.239 101 D CA -0.171 53.692 54.000 -0.228 0.000 0.925 101 D CB 1.856 42.638 40.800 -0.030 0.000 1.145 101 D HN 0.250 nan 8.370 nan 0.000 0.542 102 V N 3.385 123.288 119.914 -0.018 0.000 2.915 102 V HA 0.039 4.160 4.120 0.001 0.000 0.364 102 V C 2.034 178.296 176.094 0.280 0.000 1.354 102 V CA 0.421 62.811 62.300 0.151 0.000 1.213 102 V CB 0.195 32.069 31.823 0.086 0.000 1.268 102 V HN 0.675 nan 8.190 nan 0.000 0.557 103 T N -1.683 112.963 114.554 0.154 0.000 3.007 103 T HA -0.080 4.271 4.350 0.001 0.000 0.270 103 T C 1.873 176.620 174.700 0.079 0.000 1.107 103 T CA 1.334 63.523 62.100 0.148 0.000 1.118 103 T CB -0.029 68.915 68.868 0.127 0.000 0.889 103 T HN 0.485 nan 8.240 nan 0.000 0.506 104 A N 0.499 123.318 122.820 -0.000 0.000 2.070 104 A HA 0.209 4.530 4.320 0.001 0.000 0.220 104 A C 1.560 178.967 177.584 -0.296 0.000 1.159 104 A CA 0.670 52.595 52.037 -0.188 0.000 0.656 104 A CB -0.875 17.928 19.000 -0.329 0.000 0.800 104 A HN 0.576 nan 8.150 nan 0.000 0.453 105 F N -1.448 118.534 119.950 0.053 0.000 2.727 105 F HA 0.376 4.903 4.527 0.001 0.000 0.302 105 F C 1.830 177.540 175.800 -0.150 0.000 1.097 105 F CA 0.521 58.511 58.000 -0.017 0.000 1.330 105 F CB 0.430 39.462 39.000 0.055 0.000 1.084 105 F HN 0.341 nan 8.300 nan 0.000 0.578 106 G N -1.201 107.622 108.800 0.037 0.000 2.201 106 G HA2 -0.274 3.687 3.960 0.001 0.000 0.212 106 G HA3 -0.274 3.687 3.960 0.001 0.000 0.212 106 G C 0.106 174.971 174.900 -0.057 0.000 0.994 106 G CA -0.632 44.439 45.100 -0.047 0.000 0.644 106 G HN 0.192 nan 8.290 nan 0.000 0.508 107 Y N 1.420 121.770 120.300 0.084 0.000 2.426 107 Y HA 0.500 5.051 4.550 0.001 0.000 0.344 107 Y C 1.253 177.168 175.900 0.026 0.000 1.256 107 Y CA 0.364 58.490 58.100 0.044 0.000 1.451 107 Y CB 0.551 39.034 38.460 0.038 0.000 1.342 107 Y HN 0.466 nan 8.280 nan 0.000 0.600 108 A N 2.131 125.062 122.820 0.186 0.000 2.366 108 A HA 0.157 4.478 4.320 0.001 0.000 0.249 108 A C -0.937 176.696 177.584 0.083 0.000 1.084 108 A CA -0.479 51.621 52.037 0.104 0.000 0.794 108 A CB -0.269 18.765 19.000 0.056 0.000 1.034 108 A HN 0.715 nan 8.150 nan 0.000 0.491 109 Y N 0.747 121.032 120.300 -0.025 0.000 2.610 109 Y HA 0.332 4.883 4.550 0.001 0.000 0.332 109 Y C 1.449 177.332 175.900 -0.030 0.000 1.201 109 Y CA 1.458 59.510 58.100 -0.079 0.000 1.465 109 Y CB 0.352 38.685 38.460 -0.213 0.000 1.283 109 Y HN 1.454 nan 8.280 nan 0.000 0.563 110 G N 3.693 112.072 108.800 -0.701 0.000 2.217 110 G HA2 -0.318 3.643 3.960 0.001 0.000 0.246 110 G HA3 -0.318 3.643 3.960 0.001 0.000 0.246 110 G C 0.136 174.999 174.900 -0.062 0.000 0.990 110 G CA 0.210 45.184 45.100 -0.209 0.000 0.627 110 G HN 0.782 nan 8.290 nan 0.000 0.522 111 Q N 0.609 120.344 119.800 -0.108 0.000 2.322 111 Q HA 0.645 4.985 4.340 0.001 0.000 0.256 111 Q C 0.570 176.444 176.000 -0.210 0.000 0.960 111 Q CA -0.840 54.899 55.803 -0.106 0.000 0.934 111 Q CB 0.501 29.209 28.738 -0.050 0.000 1.200 111 Q HN 0.384 nan 8.270 nan 0.000 0.435 112 M N 3.647 123.166 119.600 -0.135 0.000 2.243 112 M HA 0.336 4.816 4.480 0.001 0.000 0.341 112 M C -0.783 175.228 176.300 -0.482 0.000 1.130 112 M CA 0.087 55.253 55.300 -0.224 0.000 1.162 112 M CB 0.731 33.314 32.600 -0.029 0.000 1.497 112 M HN 0.664 nan 8.290 nan 0.000 0.456 113 A N 3.789 126.266 122.820 -0.572 0.000 2.531 113 A HA 0.225 4.545 4.320 0.001 0.000 0.236 113 A C 0.344 177.746 177.584 -0.303 0.000 1.062 113 A CA 0.390 51.988 52.037 -0.731 0.000 0.760 113 A CB -0.471 18.310 19.000 -0.366 0.000 0.995 113 A HN 0.963 nan 8.150 nan 0.000 0.501 114 Q N -1.210 118.512 119.800 -0.130 0.000 2.460 114 Q HA -0.186 4.155 4.340 0.001 0.000 0.248 114 Q C -0.380 175.653 176.000 0.054 0.000 0.847 114 Q CA 1.426 57.248 55.803 0.031 0.000 1.214 114 Q CB -1.355 27.394 28.738 0.018 0.000 1.523 114 Q HN 0.838 nan 8.270 nan 0.000 0.602 115 Q N -0.324 119.477 119.800 0.003 0.000 2.451 115 Q HA 0.563 4.903 4.340 0.001 0.000 0.281 115 Q C -2.449 173.521 176.000 -0.051 0.000 1.099 115 Q CA -1.894 53.945 55.803 0.060 0.000 0.806 115 Q CB 1.866 30.700 28.738 0.160 0.000 1.419 115 Q HN -0.074 nan 8.270 nan 0.000 0.427 116 P HA 0.117 nan 4.420 nan 0.000 0.276 116 P C 0.556 177.582 177.300 -0.456 0.000 1.252 116 P CA -0.459 62.472 63.100 -0.281 0.000 0.802 116 P CB 1.119 32.592 31.700 -0.379 0.000 1.035 117 L N 1.598 122.628 121.223 -0.321 0.000 2.027 117 L HA 0.027 4.368 4.340 0.001 0.000 0.206 117 L C 0.437 176.905 176.870 -0.670 0.000 1.074 117 L CA 1.585 56.184 54.840 -0.401 0.000 0.745 117 L CB -1.051 40.820 42.059 -0.313 0.000 0.898 117 L HN 0.275 nan 8.230 nan 0.000 0.433 118 Y N -1.638 118.413 120.300 -0.415 0.000 2.409 118 Y HA 0.485 5.036 4.550 0.001 0.000 0.339 118 Y C -0.680 174.824 175.900 -0.660 0.000 1.033 118 Y CA -0.922 56.926 58.100 -0.421 0.000 1.094 118 Y CB 1.215 39.581 38.460 -0.156 0.000 1.210 118 Y HN -0.206 nan 8.280 nan 0.000 0.456 119 F N 1.306 121.267 119.950 0.018 0.000 2.444 119 F HA 0.413 4.941 4.527 0.001 0.000 0.342 119 F C -0.095 175.703 175.800 -0.003 0.000 1.121 119 F CA -1.120 56.837 58.000 -0.072 0.000 0.997 119 F CB 1.271 40.199 39.000 -0.120 0.000 1.130 119 F HN 0.373 nan 8.300 nan 0.000 0.454 120 E N 1.390 121.679 120.200 0.149 0.000 2.191 120 E HA 0.401 4.751 4.350 0.001 0.000 0.278 120 E C -0.622 176.042 176.600 0.108 0.000 0.972 120 E CA -0.735 55.724 56.400 0.099 0.000 0.804 120 E CB 1.609 31.342 29.700 0.056 0.000 1.110 120 E HN 0.458 nan 8.360 nan 0.000 0.394 121 S N 1.677 117.429 115.700 0.086 0.000 2.585 121 S HA -0.030 4.441 4.470 0.001 0.000 0.273 121 S C -0.109 174.538 174.600 0.078 0.000 1.339 121 S CA -0.387 57.870 58.200 0.096 0.000 1.028 121 S CB 0.520 63.768 63.200 0.080 0.000 0.906 121 S HN 0.535 nan 8.310 nan 0.000 0.528 122 D N 1.074 121.521 120.400 0.080 0.000 2.531 122 D HA -0.013 4.627 4.640 0.001 0.000 0.239 122 D C 0.972 177.261 176.300 -0.018 0.000 1.144 122 D CA 0.547 54.516 54.000 -0.052 0.000 0.869 122 D CB 0.554 41.137 40.800 -0.363 0.000 1.160 122 D HN 0.385 nan 8.370 nan 0.000 0.484 123 K N 1.727 122.108 120.400 -0.031 0.000 2.097 123 K HA -0.126 4.195 4.320 0.001 0.000 0.206 123 K C 1.861 178.470 176.600 0.016 0.000 1.049 123 K CA 1.436 57.724 56.287 0.001 0.000 0.933 123 K CB -0.025 32.474 32.500 -0.003 0.000 0.717 123 K HN 0.476 nan 8.250 nan 0.000 0.442 124 T N 1.019 115.553 114.554 -0.034 0.000 2.737 124 T HA -0.082 4.269 4.350 0.001 0.000 0.265 124 T C 1.523 176.341 174.700 0.197 0.000 1.038 124 T CA 1.053 63.167 62.100 0.024 0.000 1.144 124 T CB -0.216 68.618 68.868 -0.056 0.000 0.866 124 T HN 0.028 nan 8.240 nan 0.000 0.434 125 F N 1.309 121.325 119.950 0.110 0.000 2.126 125 F HA -0.062 4.465 4.527 0.001 0.000 0.299 125 F C 2.551 178.344 175.800 -0.012 0.000 1.096 125 F CA -0.175 57.915 58.000 0.151 0.000 1.255 125 F CB -1.473 37.574 39.000 0.078 0.000 0.997 125 F HN -0.018 nan 8.300 nan 0.000 0.479 126 V N 0.045 120.056 119.914 0.163 0.000 2.343 126 V HA -0.290 3.831 4.120 0.001 0.000 0.247 126 V C 2.641 178.761 176.094 0.044 0.000 1.051 126 V CA 1.723 64.047 62.300 0.041 0.000 1.036 126 V CB -1.442 30.407 31.823 0.044 0.000 0.654 126 V HN 0.336 nan 8.190 nan 0.000 0.451 127 A N -0.867 122.001 122.820 0.081 0.000 1.877 127 A HA -0.286 4.035 4.320 0.001 0.000 0.216 127 A C 2.181 179.815 177.584 0.084 0.000 1.186 127 A CA 1.974 54.055 52.037 0.072 0.000 0.620 127 A CB -0.479 18.564 19.000 0.070 0.000 0.822 127 A HN 0.623 nan 8.150 nan 0.000 0.443 128 Q N -1.147 118.750 119.800 0.161 0.000 2.172 128 Q HA 0.011 4.352 4.340 0.001 0.000 0.200 128 Q C 2.036 178.163 176.000 0.210 0.000 0.964 128 Q CA 1.108 57.033 55.803 0.204 0.000 0.855 128 Q CB -0.181 28.737 28.738 0.300 0.000 0.918 128 Q HN 0.789 nan 8.270 nan 0.000 0.444 129 I N 0.633 121.283 120.570 0.134 0.000 2.394 129 I HA -0.286 3.884 4.170 0.001 0.000 0.251 129 I C 1.923 177.915 176.117 -0.208 0.000 1.136 129 I CA 1.122 62.386 61.300 -0.061 0.000 1.425 129 I CB 0.153 37.849 38.000 -0.507 0.000 1.079 129 I HN 0.239 nan 8.210 nan 0.000 0.425 130 Q N 0.070 119.751 119.800 -0.197 0.000 2.167 130 Q HA -0.266 4.075 4.340 0.001 0.000 0.202 130 Q C 1.959 177.835 176.000 -0.207 0.000 0.970 130 Q CA 1.576 57.194 55.803 -0.308 0.000 0.855 130 Q CB -0.141 28.544 28.738 -0.090 0.000 0.911 130 Q HN 0.574 nan 8.270 nan 0.000 0.438 131 E N 0.565 120.719 120.200 -0.078 0.000 2.204 131 E HA -0.145 4.205 4.350 0.001 0.000 0.194 131 E C 1.717 178.282 176.600 -0.059 0.000 0.989 131 E CA 1.258 57.637 56.400 -0.035 0.000 0.824 131 E CB 0.152 29.859 29.700 0.011 0.000 0.756 131 E HN 0.305 nan 8.360 nan 0.000 0.477 132 S N -0.415 115.235 115.700 -0.083 0.000 2.527 132 S HA 0.109 4.579 4.470 0.001 0.000 0.222 132 S C 0.800 175.301 174.600 -0.165 0.000 0.985 132 S CA -0.244 57.907 58.200 -0.083 0.000 0.921 132 S CB -0.024 63.161 63.200 -0.024 0.000 0.772 132 S HN 0.088 nan 8.310 nan 0.000 0.529 133 L N 1.315 122.357 121.223 -0.302 0.000 2.334 133 L HA 0.554 4.894 4.340 0.001 0.000 0.272 133 L C 0.254 177.017 176.870 -0.178 0.000 1.020 133 L CA -0.773 53.810 54.840 -0.428 0.000 0.812 133 L CB 1.784 43.152 42.059 -1.152 0.000 1.264 133 L HN 0.078 nan 8.230 nan 0.000 0.439 134 S N 0.338 116.045 115.700 0.012 0.000 2.513 134 S HA 0.120 4.591 4.470 0.001 0.000 0.276 134 S C 0.755 175.587 174.600 0.385 0.000 1.254 134 S CA -0.603 57.693 58.200 0.160 0.000 1.053 134 S CB 1.045 64.314 63.200 0.115 0.000 0.958 134 S HN 0.592 nan 8.310 nan 0.000 0.491 135 Q N 3.711 123.679 119.800 0.281 0.000 2.291 135 Q HA -0.010 4.331 4.340 0.001 0.000 0.206 135 Q C 1.616 177.687 176.000 0.118 0.000 0.976 135 Q CA 1.185 57.140 55.803 0.253 0.000 0.875 135 Q CB -0.204 28.627 28.738 0.154 0.000 0.927 135 Q HN 0.770 nan 8.270 nan 0.000 0.450 136 L N 0.441 121.727 121.223 0.106 0.000 2.395 136 L HA -0.012 4.329 4.340 0.001 0.000 0.218 136 L C 0.797 177.688 176.870 0.035 0.000 1.130 136 L CA 0.015 54.884 54.840 0.047 0.000 0.826 136 L CB -0.080 42.005 42.059 0.043 0.000 0.941 136 L HN 0.010 nan 8.230 nan 0.000 0.451 137 D N 0.385 120.848 120.400 0.105 0.000 2.325 137 D HA 0.004 4.644 4.640 0.001 0.000 0.251 137 D C 0.703 176.938 176.300 -0.109 0.000 1.196 137 D CA 0.073 54.127 54.000 0.090 0.000 0.866 137 D CB 0.970 41.929 40.800 0.264 0.000 1.101 137 D HN -0.013 nan 8.370 nan 0.000 0.476 138 Q N 2.894 122.602 119.800 -0.153 0.000 2.320 138 Q HA 0.068 4.409 4.340 0.001 0.000 0.201 138 Q C 0.343 176.150 176.000 -0.321 0.000 0.910 138 Q CA 0.051 55.687 55.803 -0.278 0.000 0.946 138 Q CB 0.228 28.882 28.738 -0.140 0.000 1.062 138 Q HN 0.462 nan 8.270 nan 0.000 0.503 139 N N 0.384 118.958 118.700 -0.210 0.000 2.463 139 N HA -0.027 4.714 4.740 0.001 0.000 0.181 139 N C 0.098 175.465 175.510 -0.239 0.000 1.078 139 N CA 0.272 53.236 53.050 -0.143 0.000 0.902 139 N CB 0.274 38.754 38.487 -0.012 0.000 0.970 139 N HN 0.391 nan 8.380 nan 0.000 0.451 140 W N 0.356 121.377 121.300 -0.465 0.000 2.647 140 W HA 0.544 5.204 4.660 0.000 0.000 0.353 140 W C -0.621 175.443 176.519 -0.758 0.000 1.080 140 W CA -0.389 56.683 57.345 -0.454 0.000 1.208 140 W CB 0.441 29.775 29.460 -0.211 0.000 1.396 140 W HN -0.108 nan 8.180 nan 0.000 0.573 141 H N 1.791 120.981 119.070 0.200 0.000 2.961 141 H HA 0.519 5.075 4.556 0.001 0.000 0.371 141 H C -1.423 174.030 175.328 0.208 0.000 1.190 141 H CA -0.925 55.130 56.048 0.012 0.000 1.138 141 H CB 2.803 32.545 29.762 -0.032 0.000 1.816 141 H HN 0.364 nan 8.280 nan 0.000 0.551 142 L N 1.143 122.516 121.223 0.249 0.000 2.349 142 L HA 0.685 5.026 4.340 0.001 0.000 0.278 142 L C -0.002 176.939 176.870 0.118 0.000 0.996 142 L CA 0.326 55.297 54.840 0.218 0.000 0.825 142 L CB 1.277 43.494 42.059 0.263 0.000 1.243 142 L HN 0.964 nan 8.230 nan 0.000 0.412 143 G N 3.360 112.213 108.800 0.088 0.000 2.364 143 G HA2 0.280 4.240 3.960 0.001 0.000 0.286 143 G HA3 0.280 4.240 3.960 0.001 0.000 0.286 143 G C -2.089 172.832 174.900 0.036 0.000 1.241 143 G CA -0.709 44.419 45.100 0.048 0.000 0.887 143 G HN 0.660 nan 8.290 nan 0.000 0.484 144 L N 0.741 121.982 121.223 0.030 0.000 2.349 144 L HA 0.758 5.098 4.340 0.001 0.000 0.275 144 L C -0.326 176.561 176.870 0.029 0.000 1.115 144 L CA -0.349 54.513 54.840 0.036 0.000 0.820 144 L CB 0.535 42.636 42.059 0.069 0.000 1.135 144 L HN 0.390 nan 8.230 nan 0.000 0.445 145 I N 5.350 125.931 120.570 0.018 0.000 2.418 145 I HA 0.531 4.702 4.170 0.001 0.000 0.287 145 I C -0.194 175.908 176.117 -0.026 0.000 1.008 145 I CA -0.670 60.635 61.300 0.008 0.000 1.104 145 I CB 1.724 39.732 38.000 0.013 0.000 1.264 145 I HN 0.806 nan 8.210 nan 0.000 0.438 146 A N 4.790 127.599 122.820 -0.018 0.000 2.301 146 A HA 0.797 5.118 4.320 0.001 0.000 0.312 146 A C -0.206 177.430 177.584 0.086 0.000 1.182 146 A CA -0.295 51.717 52.037 -0.043 0.000 0.826 146 A CB 0.849 19.835 19.000 -0.022 0.000 1.134 146 A HN 0.644 nan 8.150 nan 0.000 0.501 147 T N 0.731 115.273 114.554 -0.019 0.000 2.885 147 T HA 0.792 5.142 4.350 0.001 0.000 0.285 147 T C 0.154 174.700 174.700 -0.256 0.000 1.019 147 T CA 0.033 62.113 62.100 -0.032 0.000 1.010 147 T CB 1.905 70.738 68.868 -0.058 0.000 1.022 147 T HN 1.330 nan 8.240 nan 0.000 0.466 148 G N 0.242 108.898 108.800 -0.241 0.000 2.673 148 G HA2 0.456 4.417 3.960 0.001 0.000 0.292 148 G HA3 0.456 4.417 3.960 0.001 0.000 0.292 148 G C -1.179 173.679 174.900 -0.071 0.000 1.450 148 G CA -0.641 44.231 45.100 -0.379 0.000 0.837 148 G HN 0.500 nan 8.290 nan 0.000 0.505 149 D N 0.459 120.824 120.400 -0.057 0.000 2.870 149 D HA 0.410 5.051 4.640 0.001 0.000 0.241 149 D C 0.172 176.497 176.300 0.042 0.000 1.234 149 D CA 0.509 54.506 54.000 -0.005 0.000 0.844 149 D CB 0.187 40.968 40.800 -0.031 0.000 1.051 149 D HN 0.203 nan 8.370 nan 0.000 0.469 150 S N -0.286 115.468 115.700 0.090 0.000 2.546 150 S HA 0.371 4.842 4.470 0.001 0.000 0.274 150 S C -0.944 173.756 174.600 0.165 0.000 1.121 150 S CA -0.786 57.494 58.200 0.133 0.000 0.887 150 S CB 1.614 64.906 63.200 0.152 0.000 1.094 150 S HN 0.184 nan 8.310 nan 0.000 0.474 151 F N 3.185 123.139 119.950 0.007 0.000 2.390 151 F HA 0.503 5.031 4.527 0.001 0.000 0.361 151 F C -0.270 175.529 175.800 -0.002 0.000 1.124 151 F CA -0.496 57.486 58.000 -0.029 0.000 1.149 151 F CB 0.421 39.366 39.000 -0.091 0.000 1.160 151 F HN 0.272 nan 8.300 nan 0.000 0.501 152 V N 6.550 126.193 119.914 -0.451 0.000 2.439 152 V HA 0.429 4.550 4.120 0.001 0.000 0.271 152 V C 0.421 176.234 176.094 -0.469 0.000 1.040 152 V CA 0.143 62.241 62.300 -0.337 0.000 1.002 152 V CB 0.480 32.140 31.823 -0.272 0.000 1.000 152 V HN 0.907 nan 8.190 nan 0.000 0.477 153 A N 4.258 126.962 122.820 -0.193 0.000 3.453 153 A HA 0.764 5.085 4.320 0.001 0.000 0.262 153 A C 0.167 177.748 177.584 -0.004 0.000 1.026 153 A CA 0.208 52.188 52.037 -0.095 0.000 0.938 153 A CB 0.446 19.495 19.000 0.082 0.000 1.246 153 A HN 1.277 nan 8.150 nan 0.000 0.546 154 G N 0.060 108.845 108.800 -0.024 0.000 2.503 154 G HA2 0.336 4.297 3.960 0.001 0.000 0.305 154 G HA3 0.336 4.297 3.960 0.001 0.000 0.305 154 G C -0.101 174.788 174.900 -0.018 0.000 1.575 154 G CA -0.590 44.521 45.100 0.017 0.000 0.890 154 G HN 0.038 nan 8.290 nan 0.000 0.612 155 N N 0.691 119.383 118.700 -0.014 0.000 2.289 155 N HA -0.106 4.635 4.740 0.001 0.000 0.184 155 N C 1.349 176.840 175.510 -0.032 0.000 1.016 155 N CA 1.319 54.350 53.050 -0.030 0.000 0.872 155 N CB 0.178 38.648 38.487 -0.028 0.000 0.973 155 N HN 0.603 nan 8.380 nan 0.000 0.433 156 D N 0.822 121.209 120.400 -0.021 0.000 2.104 156 D HA -0.136 4.505 4.640 0.001 0.000 0.194 156 D C 1.918 178.202 176.300 -0.026 0.000 0.994 156 D CA 1.135 55.123 54.000 -0.021 0.000 0.830 156 D CB -0.066 40.730 40.800 -0.008 0.000 0.959 156 D HN 0.292 nan 8.370 nan 0.000 0.452 157 K N 0.192 120.577 120.400 -0.025 0.000 2.148 157 K HA -0.034 4.287 4.320 0.001 0.000 0.204 157 K C 2.107 178.667 176.600 -0.067 0.000 1.050 157 K CA 0.618 56.884 56.287 -0.036 0.000 0.942 157 K CB -0.078 32.398 32.500 -0.039 0.000 0.724 157 K HN 0.108 nan 8.250 nan 0.000 0.446 158 I N 1.345 121.871 120.570 -0.072 0.000 2.163 158 I HA -0.267 3.904 4.170 0.001 0.000 0.243 158 I C 2.197 178.281 176.117 -0.056 0.000 1.085 158 I CA 1.196 62.449 61.300 -0.077 0.000 1.347 158 I CB -0.253 37.706 38.000 -0.068 0.000 1.044 158 I HN 0.245 nan 8.210 nan 0.000 0.408 159 E N 0.870 121.039 120.200 -0.051 0.000 2.110 159 E HA -0.188 4.163 4.350 0.001 0.000 0.193 159 E C 2.289 178.847 176.600 -0.070 0.000 0.988 159 E CA 1.397 57.764 56.400 -0.055 0.000 0.804 159 E CB -0.273 29.395 29.700 -0.054 0.000 0.745 159 E HN 0.508 nan 8.360 nan 0.000 0.458 160 A N 1.177 123.961 122.820 -0.060 0.000 1.877 160 A HA -0.142 4.178 4.320 0.001 0.000 0.216 160 A C 2.342 179.910 177.584 -0.027 0.000 1.186 160 A CA 1.122 53.118 52.037 -0.069 0.000 0.620 160 A CB -0.634 18.361 19.000 -0.007 0.000 0.822 160 A HN 0.173 nan 8.150 nan 0.000 0.443 161 I N -0.525 120.064 120.570 0.031 0.000 2.226 161 I HA -0.269 3.901 4.170 0.001 0.000 0.245 161 I C 2.386 178.603 176.117 0.167 0.000 1.100 161 I CA 1.584 62.969 61.300 0.141 0.000 1.374 161 I CB -0.293 37.685 38.000 -0.036 0.000 1.057 161 I HN 0.284 nan 8.210 nan 0.000 0.413 162 K N 0.657 121.087 120.400 0.050 0.000 2.209 162 K HA -0.144 4.177 4.320 0.001 0.000 0.204 162 K C 2.251 178.835 176.600 -0.027 0.000 1.048 162 K CA 1.677 57.989 56.287 0.042 0.000 0.940 162 K CB -0.192 32.308 32.500 -0.001 0.000 0.729 162 K HN 0.417 nan 8.250 nan 0.000 0.451 163 S N 0.389 116.003 115.700 -0.143 0.000 2.423 163 S HA -0.152 4.318 4.470 0.001 0.000 0.231 163 S C 1.709 176.091 174.600 -0.363 0.000 1.014 163 S CA 0.843 58.874 58.200 -0.282 0.000 0.965 163 S CB -0.310 62.639 63.200 -0.418 0.000 0.785 163 S HN 0.327 nan 8.310 nan 0.000 0.495 164 H N -0.227 118.752 119.070 -0.152 0.000 2.451 164 H HA 0.329 4.886 4.556 0.001 0.000 0.294 164 H C -0.356 174.619 175.328 -0.588 0.000 1.028 164 H CA 0.459 56.291 56.048 -0.362 0.000 1.349 164 H CB 0.027 29.608 29.762 -0.302 0.000 1.444 164 H HN 0.503 nan 8.280 nan 0.000 0.538 165 F N 2.000 122.061 119.950 0.185 0.000 2.660 165 F HA 0.267 4.795 4.527 0.001 0.000 0.352 165 F C -1.686 174.170 175.800 0.092 0.000 1.257 165 F CA -2.081 56.019 58.000 0.166 0.000 1.200 165 F CB 1.544 40.666 39.000 0.204 0.000 1.473 165 F HN -0.073 nan 8.300 nan 0.000 0.561 166 P HA -0.210 nan 4.420 nan 0.000 0.218 166 P C 0.632 177.985 177.300 0.089 0.000 1.146 166 P CA 1.585 64.734 63.100 0.081 0.000 0.813 166 P CB 0.380 32.099 31.700 0.032 0.000 0.778 167 E N -0.462 119.816 120.200 0.129 0.000 2.476 167 E HA 0.079 4.430 4.350 0.001 0.000 0.191 167 E C 0.446 177.100 176.600 0.090 0.000 1.064 167 E CA -0.416 56.038 56.400 0.090 0.000 0.866 167 E CB 0.184 29.930 29.700 0.078 0.000 0.952 167 E HN 0.020 nan 8.360 nan 0.000 0.492 168 V N 1.573 121.564 119.914 0.129 0.000 2.694 168 V HA -0.090 4.031 4.120 0.001 0.000 0.306 168 V C 0.930 177.041 176.094 0.028 0.000 1.054 168 V CA 0.593 62.947 62.300 0.090 0.000 1.161 168 V CB 0.529 32.417 31.823 0.109 0.000 0.916 168 V HN 0.267 nan 8.190 nan 0.000 0.490 169 L N 5.870 127.098 121.223 0.008 0.000 2.362 169 L HA 0.530 4.870 4.340 0.001 0.000 0.204 169 L C 0.822 177.674 176.870 -0.031 0.000 1.060 169 L CA 0.845 55.666 54.840 -0.031 0.000 0.827 169 L CB -0.017 42.022 42.059 -0.034 0.000 1.027 169 L HN 0.771 nan 8.230 nan 0.000 0.474 170 A N -0.047 122.770 122.820 -0.005 0.000 2.594 170 A HA 0.675 4.996 4.320 0.001 0.000 0.291 170 A C -1.253 176.336 177.584 0.009 0.000 1.105 170 A CA -0.422 51.615 52.037 -0.001 0.000 0.694 170 A CB 1.909 20.919 19.000 0.017 0.000 1.291 170 A HN -0.101 nan 8.150 nan 0.000 0.410 171 V N -1.097 118.819 119.914 0.004 0.000 2.789 171 V HA 0.987 5.108 4.120 0.001 0.000 0.311 171 V C -0.781 175.335 176.094 0.037 0.000 1.073 171 V CA -0.542 61.775 62.300 0.030 0.000 0.921 171 V CB 1.078 32.893 31.823 -0.014 0.000 1.009 171 V HN 1.245 nan 8.190 nan 0.000 0.426 172 E N 3.882 124.125 120.200 0.073 0.000 2.368 172 E HA 0.618 4.969 4.350 0.001 0.000 0.257 172 E C -0.447 176.199 176.600 0.077 0.000 1.022 172 E CA -0.891 55.550 56.400 0.068 0.000 0.886 172 E CB 1.602 31.340 29.700 0.063 0.000 1.740 172 E HN 0.471 nan 8.360 nan 0.000 0.456 173 M N -0.289 119.350 119.600 0.065 0.000 2.347 173 M HA 0.331 4.812 4.480 0.001 0.000 0.324 173 M C -0.206 176.120 176.300 0.043 0.000 1.028 173 M CA 0.302 55.636 55.300 0.056 0.000 0.988 173 M CB 0.568 33.204 32.600 0.060 0.000 1.528 173 M HN 0.488 nan 8.290 nan 0.000 0.550 174 E N -0.620 119.600 120.200 0.032 0.000 2.576 174 E HA 0.202 4.553 4.350 0.001 0.000 0.214 174 E C 1.761 178.352 176.600 -0.014 0.000 0.859 174 E CA 0.426 56.837 56.400 0.019 0.000 1.399 174 E CB -0.033 29.679 29.700 0.019 0.000 1.374 174 E HN 0.324 nan 8.360 nan 0.000 0.718 175 G N 1.635 110.421 108.800 -0.023 0.000 2.631 175 G HA2 -0.362 3.599 3.960 0.001 0.000 0.219 175 G HA3 -0.362 3.599 3.960 0.001 0.000 0.219 175 G C 1.628 176.447 174.900 -0.135 0.000 1.214 175 G CA 1.600 46.667 45.100 -0.056 0.000 0.785 175 G HN 0.372 nan 8.290 nan 0.000 0.596 176 A N 0.632 123.315 122.820 -0.228 0.000 2.015 176 A HA 0.377 4.698 4.320 0.001 0.000 0.219 176 A C 2.758 180.018 177.584 -0.540 0.000 1.163 176 A CA 2.069 53.811 52.037 -0.491 0.000 0.646 176 A CB -0.567 17.898 19.000 -0.892 0.000 0.806 176 A HN 0.883 nan 8.150 nan 0.000 0.448 177 A N 0.198 122.908 122.820 -0.184 0.000 1.873 177 A HA -0.054 4.267 4.320 0.001 0.000 0.215 177 A C 2.077 179.582 177.584 -0.131 0.000 1.186 177 A CA 1.472 53.492 52.037 -0.028 0.000 0.616 177 A CB -0.551 18.489 19.000 0.066 0.000 0.823 177 A HN 0.472 nan 8.150 nan 0.000 0.442 178 I N -0.246 120.256 120.570 -0.113 0.000 2.315 178 I HA -0.250 3.921 4.170 0.001 0.000 0.248 178 I C 2.910 178.941 176.117 -0.143 0.000 1.117 178 I CA 0.983 62.230 61.300 -0.087 0.000 1.404 178 I CB -0.261 37.713 38.000 -0.044 0.000 1.071 178 I HN 0.357 nan 8.210 nan 0.000 0.419 179 A N -0.064 122.612 122.820 -0.240 0.000 1.930 179 A HA -0.255 4.065 4.320 0.001 0.000 0.217 179 A C 2.326 179.586 177.584 -0.540 0.000 1.175 179 A CA 1.559 53.428 52.037 -0.280 0.000 0.627 179 A CB -0.593 18.269 19.000 -0.230 0.000 0.815 179 A HN 0.497 nan 8.150 nan 0.000 0.443 180 Q N -0.489 118.747 119.800 -0.939 0.000 2.079 180 Q HA -0.111 4.230 4.340 0.001 0.000 0.200 180 Q C 2.221 178.079 176.000 -0.236 0.000 0.974 180 Q CA 1.453 56.690 55.803 -0.942 0.000 0.840 180 Q CB -0.313 28.008 28.738 -0.695 0.000 0.898 180 Q HN 0.588 nan 8.270 nan 0.000 0.430 181 A N 0.872 123.598 122.820 -0.158 0.000 1.902 181 A HA -0.124 4.197 4.320 0.001 0.000 0.217 181 A C 2.288 179.869 177.584 -0.004 0.000 1.181 181 A CA 1.730 53.742 52.037 -0.042 0.000 0.623 181 A CB -0.965 18.020 19.000 -0.025 0.000 0.818 181 A HN 0.552 nan 8.150 nan 0.000 0.443 182 A N -0.939 121.875 122.820 -0.009 0.000 1.902 182 A HA -0.203 4.118 4.320 0.001 0.000 0.217 182 A C 2.036 179.665 177.584 0.075 0.000 1.181 182 A CA 2.181 54.241 52.037 0.039 0.000 0.623 182 A CB -0.930 18.100 19.000 0.049 0.000 0.818 182 A HN 0.771 nan 8.150 nan 0.000 0.443 183 H N -0.097 118.980 119.070 0.011 0.000 2.353 183 H HA -0.081 4.475 4.556 0.001 0.000 0.300 183 H C 1.996 177.369 175.328 0.075 0.000 1.090 183 H CA 2.257 58.357 56.048 0.087 0.000 1.327 183 H CB -0.336 29.556 29.762 0.218 0.000 1.383 183 H HN 0.387 nan 8.280 nan 0.000 0.508 184 T N 0.340 114.930 114.554 0.060 0.000 2.962 184 T HA -0.039 4.311 4.350 0.001 0.000 0.270 184 T C 1.593 176.273 174.700 -0.033 0.000 1.088 184 T CA 1.227 63.330 62.100 0.006 0.000 1.127 184 T CB -0.027 68.871 68.868 0.050 0.000 0.883 184 T HN 0.294 nan 8.240 nan 0.000 0.493 185 L N 0.683 121.895 121.223 -0.019 0.000 2.640 185 L HA 0.336 4.677 4.340 0.001 0.000 0.230 185 L C 0.850 177.707 176.870 -0.022 0.000 1.123 185 L CA -0.132 54.702 54.840 -0.010 0.000 0.900 185 L CB -0.457 41.613 42.059 0.017 0.000 1.146 185 L HN 0.332 nan 8.230 nan 0.000 0.484 186 N N 1.265 119.928 118.700 -0.062 0.000 2.740 186 N HA -0.189 4.552 4.740 0.001 0.000 0.248 186 N C -0.633 174.873 175.510 -0.006 0.000 1.062 186 N CA -0.064 52.951 53.050 -0.059 0.000 0.704 186 N CB -0.516 37.938 38.487 -0.055 0.000 0.968 186 N HN 0.288 nan 8.380 nan 0.000 0.547 187 L N 1.030 122.267 121.223 0.022 0.000 2.322 187 L HA 0.591 4.932 4.340 0.001 0.000 0.281 187 L C -1.833 175.079 176.870 0.070 0.000 1.014 187 L CA -1.780 53.089 54.840 0.049 0.000 0.815 187 L CB 1.532 43.630 42.059 0.066 0.000 1.247 187 L HN -0.001 nan 8.230 nan 0.000 0.421 188 P HA 0.072 nan 4.420 nan 0.000 0.268 188 P C -0.850 176.562 177.300 0.187 0.000 1.205 188 P CA 0.026 63.158 63.100 0.054 0.000 0.771 188 P CB 2.180 33.808 31.700 -0.119 0.000 0.858 189 V N 3.934 123.969 119.914 0.200 0.000 3.078 189 V HA 0.697 4.817 4.120 0.001 0.000 0.311 189 V C -1.396 174.849 176.094 0.251 0.000 1.138 189 V CA -0.976 61.455 62.300 0.217 0.000 1.007 189 V CB 2.336 34.229 31.823 0.117 0.000 1.045 189 V HN 0.480 nan 8.190 nan 0.000 0.432 190 L N 4.388 125.706 121.223 0.158 0.000 2.513 190 L HA 0.787 5.128 4.340 0.001 0.000 0.261 190 L C -1.521 175.341 176.870 -0.013 0.000 0.945 190 L CA -0.132 54.747 54.840 0.065 0.000 0.848 190 L CB 2.204 44.242 42.059 -0.034 0.000 1.334 190 L HN 0.461 nan 8.230 nan 0.000 0.407 191 V N 5.977 125.877 119.914 -0.024 0.000 2.487 191 V HA 0.600 4.721 4.120 0.001 0.000 0.298 191 V C -0.312 175.756 176.094 -0.044 0.000 1.028 191 V CA -0.349 61.935 62.300 -0.028 0.000 0.860 191 V CB 1.758 33.576 31.823 -0.009 0.000 0.991 191 V HN 0.622 nan 8.190 nan 0.000 0.427 192 I N 5.664 126.206 120.570 -0.046 0.000 2.498 192 I HA 0.681 4.852 4.170 0.001 0.000 0.290 192 I C -0.454 175.658 176.117 -0.008 0.000 1.032 192 I CA -0.704 60.569 61.300 -0.044 0.000 1.073 192 I CB 1.970 39.919 38.000 -0.086 0.000 1.251 192 I HN 0.401 nan 8.210 nan 0.000 0.426 193 R N 4.056 124.566 120.500 0.016 0.000 2.651 193 R HA 0.781 5.121 4.340 0.001 0.000 0.278 193 R C -1.204 175.125 176.300 0.049 0.000 1.010 193 R CA -1.030 55.093 56.100 0.038 0.000 0.896 193 R CB 2.230 32.561 30.300 0.052 0.000 1.211 193 R HN 0.700 nan 8.270 nan 0.000 0.456 194 A N 3.523 126.373 122.820 0.049 0.000 2.317 194 A HA 0.629 4.950 4.320 0.001 0.000 0.327 194 A C -0.020 177.605 177.584 0.067 0.000 1.178 194 A CA -0.716 51.348 52.037 0.045 0.000 0.817 194 A CB 0.761 19.768 19.000 0.013 0.000 1.189 194 A HN 0.515 nan 8.150 nan 0.000 0.489 195 M N 2.929 122.566 119.600 0.061 0.000 2.251 195 M HA 0.113 4.594 4.480 0.001 0.000 0.346 195 M C 1.127 177.474 176.300 0.079 0.000 1.499 195 M CA 0.239 55.584 55.300 0.075 0.000 1.128 195 M CB 0.134 32.768 32.600 0.056 0.000 1.809 195 M HN 0.867 nan 8.290 nan 0.000 0.464 196 S N 1.335 117.141 115.700 0.177 0.000 2.511 196 S HA 0.178 4.648 4.470 0.001 0.000 0.214 196 S C 0.039 174.882 174.600 0.405 0.000 0.997 196 S CA 0.066 58.419 58.200 0.256 0.000 0.908 196 S CB -0.071 63.328 63.200 0.332 0.000 0.803 196 S HN 0.769 nan 8.310 nan 0.000 0.504 197 D N -0.752 119.863 120.400 0.357 0.000 2.713 197 D HA 0.297 4.937 4.640 0.001 0.000 0.306 197 D C -0.865 175.557 176.300 0.203 0.000 1.299 197 D CA -0.889 53.369 54.000 0.431 0.000 0.823 197 D CB -0.111 40.965 40.800 0.461 0.000 1.353 197 D HN -0.165 nan 8.370 nan 0.000 0.447 198 N N -0.318 118.436 118.700 0.089 0.000 2.235 198 N HA 0.317 5.058 4.740 0.001 0.000 0.209 198 N C 0.323 175.794 175.510 -0.064 0.000 1.122 198 N CA 0.684 53.727 53.050 -0.012 0.000 0.845 198 N CB 0.784 39.228 38.487 -0.073 0.000 1.004 198 N HN 0.709 nan 8.380 nan 0.000 0.499 199 A N 0.965 123.733 122.820 -0.088 0.000 2.798 199 A HA -0.281 4.039 4.320 0.001 0.000 0.282 199 A C 0.545 178.044 177.584 -0.141 0.000 1.464 199 A CA 1.339 53.265 52.037 -0.186 0.000 0.844 199 A CB -2.287 16.605 19.000 -0.180 0.000 1.006 199 A HN 0.641 nan 8.150 nan 0.000 0.577 200 N N -2.124 116.519 118.700 -0.097 0.000 2.879 200 N HA 0.483 5.224 4.740 0.001 0.000 0.329 200 N C 0.618 176.129 175.510 0.000 0.000 1.337 200 N CA 0.011 53.031 53.050 -0.049 0.000 0.844 200 N CB -0.176 38.278 38.487 -0.054 0.000 1.236 200 N HN 0.319 nan 8.380 nan 0.000 0.601 201 H N -1.290 117.754 119.070 -0.044 0.000 2.460 201 H HA -0.067 4.490 4.556 0.001 0.000 0.297 201 H C 0.861 176.193 175.328 0.007 0.000 1.103 201 H CA 1.963 58.006 56.048 -0.009 0.000 1.292 201 H CB 0.248 30.001 29.762 -0.014 0.000 1.376 201 H HN 0.691 nan 8.280 nan 0.000 0.531 202 E N -0.439 119.730 120.200 -0.052 0.000 2.479 202 E HA 0.192 4.543 4.350 0.001 0.000 0.193 202 E C 1.948 178.535 176.600 -0.022 0.000 1.049 202 E CA 0.542 56.886 56.400 -0.094 0.000 0.870 202 E CB -0.257 29.330 29.700 -0.189 0.000 0.944 202 E HN 0.534 nan 8.360 nan 0.000 0.492 203 A N 1.647 124.490 122.820 0.038 0.000 1.948 203 A HA -0.297 4.024 4.320 0.001 0.000 0.220 203 A C 1.921 179.811 177.584 0.510 0.000 1.177 203 A CA 1.968 54.145 52.037 0.234 0.000 0.636 203 A CB -0.882 18.169 19.000 0.085 0.000 0.815 203 A HN 0.546 nan 8.150 nan 0.000 0.449 204 N N 0.260 119.195 118.700 0.391 0.000 2.188 204 N HA -0.134 4.607 4.740 0.001 0.000 0.184 204 N C 1.445 177.091 175.510 0.226 0.000 1.018 204 N CA 1.875 55.050 53.050 0.209 0.000 0.858 204 N CB -0.549 37.942 38.487 0.006 0.000 0.989 204 N HN 0.420 nan 8.380 nan 0.000 0.426 205 I N 0.391 121.086 120.570 0.209 0.000 2.233 205 I HA -0.103 4.067 4.170 0.001 0.000 0.243 205 I C 2.027 178.323 176.117 0.299 0.000 1.093 205 I CA 0.776 62.197 61.300 0.201 0.000 1.380 205 I CB -0.604 37.509 38.000 0.188 0.000 1.067 205 I HN -0.120 nan 8.210 nan 0.000 0.413 206 F N -0.040 120.001 119.950 0.151 0.000 2.171 206 F HA -0.235 4.292 4.527 0.001 0.000 0.300 206 F C 2.416 178.362 175.800 0.244 0.000 1.090 206 F CA 1.070 59.204 58.000 0.224 0.000 1.293 206 F CB -1.042 38.176 39.000 0.363 0.000 1.013 206 F HN 0.047 nan 8.300 nan 0.000 0.486 207 F N 1.301 121.470 119.950 0.365 0.000 2.102 207 F HA -0.231 4.296 4.527 0.001 0.000 0.298 207 F C 2.252 178.109 175.800 0.094 0.000 1.105 207 F CA 1.883 60.038 58.000 0.258 0.000 1.239 207 F CB -0.596 38.559 39.000 0.259 0.000 0.991 207 F HN -0.126 nan 8.300 nan 0.000 0.474 208 D N 0.150 120.580 120.400 0.050 0.000 2.123 208 D HA -0.223 4.418 4.640 0.001 0.000 0.196 208 D C 2.100 178.247 176.300 -0.255 0.000 0.992 208 D CA 1.703 55.639 54.000 -0.106 0.000 0.833 208 D CB -0.409 40.383 40.800 -0.013 0.000 0.954 208 D HN 0.413 nan 8.370 nan 0.000 0.455 209 E N -0.416 119.585 120.200 -0.332 0.000 2.107 209 E HA -0.055 4.296 4.350 0.001 0.000 0.191 209 E C 1.241 177.417 176.600 -0.706 0.000 0.982 209 E CA 0.808 56.839 56.400 -0.615 0.000 0.809 209 E CB -0.179 28.931 29.700 -0.984 0.000 0.756 209 E HN 0.311 nan 8.360 nan 0.000 0.459 210 F N -0.870 118.955 119.950 -0.208 0.000 2.678 210 F HA 0.221 4.749 4.527 0.001 0.000 0.305 210 F C 1.499 177.154 175.800 -0.242 0.000 1.090 210 F CA -0.523 57.357 58.000 -0.199 0.000 1.272 210 F CB 0.265 39.173 39.000 -0.154 0.000 1.060 210 F HN 0.031 nan 8.300 nan 0.000 0.576 211 I N 1.199 121.589 120.570 -0.300 0.000 2.208 211 I HA -0.274 3.897 4.170 0.001 0.000 0.245 211 I C 2.049 178.068 176.117 -0.163 0.000 1.097 211 I CA 1.768 62.830 61.300 -0.397 0.000 1.363 211 I CB -0.325 37.196 38.000 -0.799 0.000 1.051 211 I HN 0.129 nan 8.210 nan 0.000 0.413 212 I N 0.318 120.811 120.570 -0.130 0.000 2.179 212 I HA -0.305 3.865 4.170 0.001 0.000 0.242 212 I C 2.384 178.480 176.117 -0.036 0.000 1.088 212 I CA 1.773 63.033 61.300 -0.067 0.000 1.357 212 I CB -0.563 37.401 38.000 -0.059 0.000 1.051 212 I HN 0.300 nan 8.210 nan 0.000 0.409 213 E N 0.902 121.097 120.200 -0.009 0.000 2.072 213 E HA -0.179 4.172 4.350 0.001 0.000 0.191 213 E C 2.341 178.926 176.600 -0.024 0.000 0.985 213 E CA 1.244 57.644 56.400 -0.001 0.000 0.801 213 E CB -0.208 29.528 29.700 0.062 0.000 0.750 213 E HN 0.506 nan 8.360 nan 0.000 0.452 214 A N 1.260 124.078 122.820 -0.003 0.000 1.902 214 A HA -0.087 4.234 4.320 0.001 0.000 0.217 214 A C 2.438 180.014 177.584 -0.014 0.000 1.181 214 A CA 1.650 53.685 52.037 -0.003 0.000 0.623 214 A CB -1.139 17.887 19.000 0.042 0.000 0.818 214 A HN 0.355 nan 8.150 nan 0.000 0.443 215 G N -0.619 108.172 108.800 -0.015 0.000 2.418 215 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 215 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 215 G C 1.747 176.619 174.900 -0.047 0.000 1.158 215 G CA 1.072 46.167 45.100 -0.009 0.000 0.771 215 G HN 0.568 nan 8.290 nan 0.000 0.545 216 R N 0.186 120.635 120.500 -0.085 0.000 2.066 216 R HA 0.022 4.363 4.340 0.001 0.000 0.232 216 R C 2.769 178.889 176.300 -0.300 0.000 1.131 216 R CA 1.107 57.082 56.100 -0.209 0.000 0.955 216 R CB -0.247 29.945 30.300 -0.181 0.000 0.851 216 R HN 0.258 nan 8.270 nan 0.000 0.432 217 R N -0.367 120.022 120.500 -0.185 0.000 2.091 217 R HA -0.121 4.220 4.340 0.001 0.000 0.238 217 R C 2.563 178.782 176.300 -0.136 0.000 1.136 217 R CA 1.790 57.793 56.100 -0.161 0.000 0.959 217 R CB -0.427 29.817 30.300 -0.094 0.000 0.856 217 R HN 0.183 nan 8.270 nan 0.000 0.437 218 S N 0.137 115.784 115.700 -0.089 0.000 2.368 218 S HA -0.121 4.349 4.470 0.001 0.000 0.225 218 S C 2.011 176.570 174.600 -0.067 0.000 1.030 218 S CA 1.203 59.368 58.200 -0.057 0.000 0.999 218 S CB -0.111 63.077 63.200 -0.019 0.000 0.844 218 S HN 0.457 nan 8.310 nan 0.000 0.459 219 A N 0.809 123.580 122.820 -0.082 0.000 1.930 219 A HA -0.101 4.220 4.320 0.001 0.000 0.217 219 A C 2.108 179.665 177.584 -0.044 0.000 1.175 219 A CA 1.471 53.499 52.037 -0.015 0.000 0.627 219 A CB -0.667 18.386 19.000 0.088 0.000 0.815 219 A HN 0.700 nan 8.150 nan 0.000 0.443 220 Q N -0.461 119.172 119.800 -0.278 0.000 2.084 220 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 220 Q C 2.130 178.080 176.000 -0.083 0.000 0.978 220 Q CA 1.653 57.315 55.803 -0.235 0.000 0.844 220 Q CB -0.391 28.141 28.738 -0.342 0.000 0.898 220 Q HN 0.491 nan 8.270 nan 0.000 0.426 221 V N 1.108 120.968 119.914 -0.090 0.000 2.343 221 V HA -0.246 3.875 4.120 0.001 0.000 0.247 221 V C 2.168 178.249 176.094 -0.022 0.000 1.051 221 V CA 1.419 63.676 62.300 -0.070 0.000 1.036 221 V CB -0.531 31.239 31.823 -0.089 0.000 0.654 221 V HN 0.311 nan 8.190 nan 0.000 0.451 222 L N -0.156 121.062 121.223 -0.009 0.000 2.017 222 L HA -0.134 4.206 4.340 0.001 0.000 0.208 222 L C 2.204 179.118 176.870 0.072 0.000 1.073 222 L CA 1.934 56.802 54.840 0.047 0.000 0.745 222 L CB -0.846 41.227 42.059 0.023 0.000 0.894 222 L HN 0.297 nan 8.230 nan 0.000 0.432 223 L N 0.050 121.298 121.223 0.042 0.000 2.012 223 L HA -0.119 4.222 4.340 0.001 0.000 0.210 223 L C 2.507 179.365 176.870 -0.020 0.000 1.073 223 L CA 2.199 57.042 54.840 0.006 0.000 0.748 223 L CB -1.229 40.843 42.059 0.022 0.000 0.891 223 L HN 0.301 nan 8.230 nan 0.000 0.431 224 A N -1.041 121.776 122.820 -0.005 0.000 1.933 224 A HA -0.256 4.064 4.320 0.001 0.000 0.218 224 A C 2.254 179.835 177.584 -0.005 0.000 1.175 224 A CA 1.800 53.826 52.037 -0.017 0.000 0.628 224 A CB -1.153 17.831 19.000 -0.027 0.000 0.814 224 A HN 0.574 nan 8.150 nan 0.000 0.444 225 F N 0.766 120.636 119.950 -0.133 0.000 2.102 225 F HA -0.119 4.409 4.527 0.001 0.000 0.298 225 F C 1.842 177.538 175.800 -0.174 0.000 1.105 225 F CA 1.650 59.555 58.000 -0.157 0.000 1.239 225 F CB -0.490 38.398 39.000 -0.187 0.000 0.991 225 F HN 0.132 nan 8.300 nan 0.000 0.474 226 L N 0.212 121.192 121.223 -0.405 0.000 2.127 226 L HA -0.231 4.109 4.340 0.001 0.000 0.211 226 L C 2.371 179.021 176.870 -0.367 0.000 1.089 226 L CA 1.539 56.036 54.840 -0.572 0.000 0.757 226 L CB -0.717 41.152 42.059 -0.315 0.000 0.899 226 L HN 0.134 nan 8.230 nan 0.000 0.434 227 K N -0.150 120.138 120.400 -0.187 0.000 2.217 227 K HA -0.034 4.287 4.320 0.001 0.000 0.202 227 K C 2.025 178.575 176.600 -0.083 0.000 1.051 227 K CA 1.089 57.328 56.287 -0.081 0.000 0.952 227 K CB -0.041 32.428 32.500 -0.052 0.000 0.736 227 K HN 0.275 nan 8.250 nan 0.000 0.453 228 A N 0.696 123.423 122.820 -0.155 0.000 2.095 228 A HA 0.019 4.339 4.320 0.001 0.000 0.212 228 A C 1.871 179.361 177.584 -0.157 0.000 1.162 228 A CA 0.135 52.101 52.037 -0.118 0.000 0.753 228 A CB -0.124 18.828 19.000 -0.081 0.000 0.840 228 A HN 0.150 nan 8.150 nan 0.000 0.468 229 L N 0.449 121.462 121.223 -0.350 0.000 1.989 229 L HA 0.045 4.385 4.340 0.001 0.000 0.211 229 L C 1.139 178.009 176.870 -0.001 0.000 1.071 229 L CA 2.611 57.247 54.840 -0.340 0.000 0.749 229 L CB -1.195 40.407 42.059 -0.761 0.000 0.890 229 L HN 0.828 nan 8.230 nan 0.000 0.431 230 D N 0.000 120.502 120.400 0.170 0.000 6.856 230 D HA 0.000 4.641 4.640 0.001 0.000 0.175 230 D CA 0.000 54.071 54.000 0.118 0.000 0.868 230 D CB 0.000 40.819 40.800 0.031 0.000 0.688 230 D HN 0.000 nan 8.370 nan 0.000 0.683