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_A 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 0.000 176.371 176.300 0.119 0.000 1.140 1 M CA 0.000 55.368 55.300 0.114 0.000 0.988 1 M CB 0.000 32.691 32.600 0.152 0.000 1.302 2 K N 1.701 122.170 120.400 0.115 0.000 2.339 2 K HA 0.723 5.047 4.320 0.007 0.000 0.264 2 K C -1.839 174.831 176.600 0.117 0.000 0.986 2 K CA -0.482 55.872 56.287 0.110 0.000 0.866 2 K CB 1.067 33.631 32.500 0.107 0.000 1.103 2 K HN 0.680 nan 8.250 nan 0.000 0.441 3 I N 3.321 123.951 120.570 0.101 0.000 2.321 3 I HA 0.268 4.443 4.170 0.007 0.000 0.291 3 I C 0.675 176.829 176.117 0.062 0.000 0.998 3 I CA -0.852 60.499 61.300 0.085 0.000 1.227 3 I CB 1.781 39.806 38.000 0.041 0.000 1.368 3 I HN 0.667 nan 8.210 nan 0.000 0.466 4 G N 7.464 116.308 108.800 0.073 0.000 2.339 4 G HA2 0.624 4.588 3.960 0.007 0.000 0.287 4 G HA3 0.624 4.588 3.960 0.007 0.000 0.287 4 G C -0.486 174.437 174.900 0.039 0.000 1.163 4 G CA -0.364 44.769 45.100 0.055 0.000 0.872 4 G HN 0.533 nan 8.290 nan 0.000 0.464 5 I N 2.881 123.461 120.570 0.016 0.000 2.389 5 I HA 0.357 4.532 4.170 0.007 0.000 0.288 5 I C -0.356 175.759 176.117 -0.003 0.000 0.999 5 I CA -0.537 60.766 61.300 0.005 0.000 1.129 5 I CB 1.830 39.826 38.000 -0.007 0.000 1.288 5 I HN 0.214 nan 8.210 nan 0.000 0.444 6 I N 5.588 126.160 120.570 0.003 0.000 2.404 6 I HA 0.694 4.869 4.170 0.007 0.000 0.293 6 I C -0.029 176.088 176.117 -0.000 0.000 0.992 6 I CA -0.453 60.846 61.300 -0.002 0.000 1.149 6 I CB 1.953 39.961 38.000 0.012 0.000 1.315 6 I HN 0.604 nan 8.210 nan 0.000 0.446 7 A N 3.845 126.661 122.820 -0.006 0.000 2.393 7 A HA 0.789 5.113 4.320 0.007 0.000 0.306 7 A C 0.450 178.042 177.584 0.014 0.000 1.050 7 A CA -0.266 51.777 52.037 0.010 0.000 0.724 7 A CB 1.653 20.657 19.000 0.006 0.000 1.248 7 A HN 0.852 nan 8.150 nan 0.000 0.424 8 A N 2.252 125.094 122.820 0.037 0.000 1.897 8 A HA 0.276 4.600 4.320 0.007 0.000 0.215 8 A C 0.974 178.584 177.584 0.044 0.000 1.181 8 A CA 1.240 53.301 52.037 0.041 0.000 0.620 8 A CB -0.248 18.789 19.000 0.062 0.000 0.821 8 A HN 0.784 nan 8.150 nan 0.000 0.443 9 M N -1.486 118.150 119.600 0.061 0.000 2.716 9 M HA 0.319 4.804 4.480 0.007 0.000 0.307 9 M C -1.858 174.465 176.300 0.037 0.000 1.223 9 M CA -2.190 53.147 55.300 0.061 0.000 0.871 9 M CB 2.111 34.779 32.600 0.112 0.000 1.739 9 M HN -0.146 nan 8.290 nan 0.000 0.475 10 P HA -0.170 nan 4.420 nan 0.000 0.216 10 P C 0.423 177.730 177.300 0.011 0.000 1.150 10 P CA 1.723 64.831 63.100 0.012 0.000 0.837 10 P CB 0.115 31.823 31.700 0.012 0.000 0.786 11 E N 0.296 120.505 120.200 0.016 0.000 2.265 11 E HA -0.162 4.192 4.350 0.007 0.000 0.196 11 E C 1.735 178.345 176.600 0.018 0.000 0.996 11 E CA 1.062 57.466 56.400 0.007 0.000 0.832 11 E CB -0.572 29.117 29.700 -0.018 0.000 0.756 11 E HN 0.527 nan 8.360 nan 0.000 0.491 12 E N -0.733 119.484 120.200 0.028 0.000 2.474 12 E HA 0.048 4.403 4.350 0.007 0.000 0.194 12 E C 1.137 177.753 176.600 0.027 0.000 1.041 12 E CA 0.040 56.460 56.400 0.033 0.000 0.874 12 E CB 0.348 30.077 29.700 0.048 0.000 0.914 12 E HN 0.099 nan 8.360 nan 0.000 0.498 13 L N -0.359 120.870 121.223 0.010 0.000 2.642 13 L HA 0.324 4.668 4.340 0.007 0.000 0.233 13 L C 1.935 178.788 176.870 -0.029 0.000 1.077 13 L CA 0.521 55.348 54.840 -0.022 0.000 0.879 13 L CB 0.123 42.142 42.059 -0.066 0.000 1.151 13 L HN 0.013 nan 8.230 nan 0.000 0.495 14 A N -0.275 122.543 122.820 -0.002 0.000 1.884 14 A HA -0.367 3.957 4.320 0.007 0.000 0.219 14 A C 2.220 179.832 177.584 0.048 0.000 1.197 14 A CA 2.466 54.505 52.037 0.003 0.000 0.637 14 A CB -1.294 17.723 19.000 0.028 0.000 0.827 14 A HN 0.573 nan 8.150 nan 0.000 0.450 15 Y N 0.372 120.671 120.300 -0.001 0.000 2.165 15 Y HA -0.178 4.376 4.550 0.007 0.000 0.286 15 Y C 2.041 178.009 175.900 0.114 0.000 1.155 15 Y CA 1.972 60.113 58.100 0.068 0.000 1.164 15 Y CB -0.266 38.220 38.460 0.044 0.000 0.978 15 Y HN 0.241 nan 8.280 nan 0.000 0.513 16 L N -1.456 119.821 121.223 0.091 0.000 2.093 16 L HA -0.203 4.141 4.340 0.007 0.000 0.208 16 L C 2.310 179.129 176.870 -0.084 0.000 1.085 16 L CA 0.959 55.798 54.840 -0.002 0.000 0.755 16 L CB -0.715 41.350 42.059 0.010 0.000 0.904 16 L HN 0.094 nan 8.230 nan 0.000 0.435 17 V N -0.371 119.457 119.914 -0.144 0.000 2.407 17 V HA -0.288 3.836 4.120 0.007 0.000 0.248 17 V C 2.359 178.356 176.094 -0.162 0.000 1.055 17 V CA 1.615 63.788 62.300 -0.211 0.000 1.049 17 V CB -0.539 31.091 31.823 -0.322 0.000 0.662 17 V HN 0.517 nan 8.190 nan 0.000 0.455 18 Q N -1.043 118.647 119.800 -0.184 0.000 2.364 18 Q HA -0.110 4.234 4.340 0.007 0.000 0.207 18 Q C 1.291 177.014 176.000 -0.462 0.000 0.970 18 Q CA 0.904 56.534 55.803 -0.288 0.000 0.888 18 Q CB -0.030 28.520 28.738 -0.313 0.000 0.951 18 Q HN 0.727 nan 8.270 nan 0.000 0.469 19 H N -0.639 118.270 119.070 -0.268 0.000 2.486 19 H HA 0.167 4.727 4.556 0.007 0.000 0.284 19 H C -0.634 174.611 175.328 -0.138 0.000 1.103 19 H CA -0.291 55.617 56.048 -0.234 0.000 1.089 19 H CB 0.517 30.072 29.762 -0.345 0.000 1.603 19 H HN 0.071 nan 8.280 nan 0.000 0.557 20 L N 2.618 123.811 121.223 -0.051 0.000 2.265 20 L HA 0.232 4.576 4.340 0.007 0.000 0.288 20 L C -0.200 176.660 176.870 -0.018 0.000 1.058 20 L CA -0.421 54.406 54.840 -0.022 0.000 0.809 20 L CB 0.763 42.806 42.059 -0.025 0.000 1.179 20 L HN -0.010 nan 8.230 nan 0.000 0.429 21 D N 4.318 124.717 120.400 -0.001 0.000 2.225 21 D HA 0.214 4.859 4.640 0.007 0.000 0.249 21 D C 0.124 176.430 176.300 0.009 0.000 1.052 21 D CA -0.013 53.986 54.000 -0.001 0.000 0.909 21 D CB 0.751 41.553 40.800 0.003 0.000 1.186 21 D HN 0.669 nan 8.370 nan 0.000 0.431 22 N N -0.157 118.547 118.700 0.007 0.000 2.721 22 N HA -0.149 4.595 4.740 0.007 0.000 0.249 22 N C -0.653 174.873 175.510 0.026 0.000 1.072 22 N CA 0.128 53.187 53.050 0.016 0.000 0.710 22 N CB -0.935 37.563 38.487 0.018 0.000 0.993 22 N HN 0.335 nan 8.380 nan 0.000 0.547 23 T N 1.245 115.814 114.554 0.025 0.000 2.928 23 T HA 0.119 4.473 4.350 0.007 0.000 0.305 23 T C 0.296 175.025 174.700 0.049 0.000 1.035 23 T CA 0.395 62.521 62.100 0.044 0.000 1.145 23 T CB 1.064 69.958 68.868 0.042 0.000 0.963 23 T HN 0.140 nan 8.240 nan 0.000 0.545 24 Q N 1.566 121.404 119.800 0.063 0.000 2.309 24 Q HA 0.310 4.654 4.340 0.007 0.000 0.273 24 Q C -1.155 174.866 176.000 0.035 0.000 1.040 24 Q CA -0.655 55.178 55.803 0.050 0.000 0.834 24 Q CB 2.666 31.438 28.738 0.056 0.000 1.345 24 Q HN 0.623 nan 8.270 nan 0.000 0.414 25 E N 1.953 122.150 120.200 -0.004 0.000 2.176 25 E HA 0.313 4.667 4.350 0.007 0.000 0.267 25 E C -1.140 175.447 176.600 -0.022 0.000 0.893 25 E CA -0.418 55.926 56.400 -0.093 0.000 0.761 25 E CB 1.954 31.553 29.700 -0.169 0.000 1.133 25 E HN 0.293 nan 8.360 nan 0.000 0.409 26 Q N 1.527 121.342 119.800 0.024 0.000 2.337 26 Q HA 0.428 4.773 4.340 0.007 0.000 0.266 26 Q C -0.971 175.098 176.000 0.116 0.000 1.023 26 Q CA -0.849 55.014 55.803 0.100 0.000 0.829 26 Q CB 2.740 31.607 28.738 0.216 0.000 1.306 26 Q HN 0.273 nan 8.270 nan 0.000 0.449 27 V N 3.188 123.148 119.914 0.075 0.000 2.383 27 V HA 0.336 4.460 4.120 0.007 0.000 0.275 27 V C -0.415 175.721 176.094 0.069 0.000 1.036 27 V CA -0.438 61.910 62.300 0.081 0.000 0.889 27 V CB 1.347 33.192 31.823 0.038 0.000 0.985 27 V HN 0.491 nan 8.190 nan 0.000 0.459 28 V N 5.976 125.963 119.914 0.122 0.000 2.577 28 V HA 0.411 4.535 4.120 0.007 0.000 0.303 28 V C 0.311 176.450 176.094 0.076 0.000 1.042 28 V CA -0.839 61.443 62.300 -0.030 0.000 0.872 28 V CB 1.681 33.266 31.823 -0.396 0.000 0.998 28 V HN 0.819 nan 8.190 nan 0.000 0.423 29 L N 4.732 125.974 121.223 0.031 0.000 3.742 29 L HA -0.269 4.075 4.340 0.007 0.000 0.431 29 L C 1.383 178.296 176.870 0.073 0.000 1.220 29 L CA 0.820 55.692 54.840 0.054 0.000 0.863 29 L CB -1.458 40.637 42.059 0.061 0.000 1.751 29 L HN 1.257 nan 8.230 nan 0.000 0.922 30 G N -1.251 107.586 108.800 0.062 0.000 2.148 30 G HA2 -0.325 3.639 3.960 0.007 0.000 0.254 30 G HA3 -0.325 3.639 3.960 0.007 0.000 0.254 30 G C -0.001 174.929 174.900 0.051 0.000 0.981 30 G CA 0.558 45.687 45.100 0.049 0.000 0.670 30 G HN 0.565 nan 8.290 nan 0.000 0.528 31 N N -0.734 118.021 118.700 0.091 0.000 2.262 31 N HA 0.636 5.380 4.740 0.007 0.000 0.295 31 N C -0.559 174.962 175.510 0.017 0.000 1.161 31 N CA -0.083 52.983 53.050 0.026 0.000 0.767 31 N CB 1.529 40.010 38.487 -0.011 0.000 1.499 31 N HN 0.000 nan 8.380 nan 0.000 0.476 32 T N 2.368 116.842 114.554 -0.133 0.000 2.771 32 T HA 0.356 4.710 4.350 0.007 0.000 0.291 32 T C -0.881 173.584 174.700 -0.392 0.000 0.954 32 T CA 0.150 62.141 62.100 -0.182 0.000 1.045 32 T CB -0.119 68.612 68.868 -0.228 0.000 0.917 32 T HN 0.229 nan 8.240 nan 0.000 0.484 33 Y N 2.635 122.806 120.300 -0.216 0.000 2.328 33 Y HA 0.284 4.838 4.550 0.007 0.000 0.337 33 Y C 0.923 176.646 175.900 -0.296 0.000 0.966 33 Y CA -0.963 56.987 58.100 -0.250 0.000 1.136 33 Y CB 0.859 39.100 38.460 -0.366 0.000 1.170 33 Y HN 0.607 nan 8.280 nan 0.000 0.470 34 H N 2.656 121.687 119.070 -0.064 0.000 2.640 34 H HA 0.262 4.823 4.556 0.007 0.000 0.297 34 H C 0.043 175.344 175.328 -0.045 0.000 1.073 34 H CA -0.372 55.653 56.048 -0.038 0.000 1.305 34 H CB 0.945 30.677 29.762 -0.050 0.000 1.404 34 H HN 0.644 nan 8.280 nan 0.000 0.459 35 T N 0.988 115.589 114.554 0.078 0.000 2.929 35 T HA 0.723 5.077 4.350 0.007 0.000 0.284 35 T C 0.750 175.492 174.700 0.071 0.000 1.014 35 T CA -0.270 61.868 62.100 0.064 0.000 1.051 35 T CB 2.431 71.362 68.868 0.104 0.000 1.028 35 T HN 0.797 nan 8.240 nan 0.000 0.485 36 G N 0.797 109.633 108.800 0.060 0.000 2.368 36 G HA2 0.467 4.431 3.960 0.007 0.000 0.269 36 G HA3 0.467 4.431 3.960 0.007 0.000 0.269 36 G C -0.659 174.268 174.900 0.044 0.000 1.291 36 G CA -0.181 44.948 45.100 0.049 0.000 0.903 36 G HN 1.536 nan 8.290 nan 0.000 0.483 37 T N -1.877 112.699 114.554 0.036 0.000 2.906 37 T HA 0.781 5.135 4.350 0.007 0.000 0.295 37 T C -0.851 173.873 174.700 0.039 0.000 1.061 37 T CA -0.693 61.432 62.100 0.041 0.000 1.000 37 T CB 2.055 70.939 68.868 0.028 0.000 1.103 37 T HN 0.882 nan 8.240 nan 0.000 0.486 38 I N 1.694 122.301 120.570 0.061 0.000 2.500 38 I HA 0.544 4.718 4.170 0.007 0.000 0.286 38 I C 0.586 176.768 176.117 0.108 0.000 1.063 38 I CA -1.024 60.308 61.300 0.053 0.000 1.062 38 I CB 1.604 39.617 38.000 0.020 0.000 1.223 38 I HN 1.200 nan 8.210 nan 0.000 0.435 39 A N 5.263 128.130 122.820 0.078 0.000 2.791 39 A HA -0.216 4.108 4.320 0.007 0.000 0.292 39 A C 1.130 178.765 177.584 0.085 0.000 1.487 39 A CA 1.104 53.202 52.037 0.101 0.000 0.760 39 A CB -1.836 17.244 19.000 0.134 0.000 1.031 39 A HN 2.123 nan 8.150 nan 0.000 0.503 40 S N -3.596 112.107 115.700 0.004 0.000 3.261 40 S HA -0.286 4.188 4.470 0.007 0.000 0.287 40 S C -0.134 174.360 174.600 -0.177 0.000 1.281 40 S CA 2.073 60.218 58.200 -0.093 0.000 1.053 40 S CB -2.660 60.451 63.200 -0.148 0.000 1.251 40 S HN 2.059 nan 8.310 nan 0.000 0.659 41 H N 1.594 120.646 119.070 -0.030 0.000 2.488 41 H HA 0.696 5.256 4.556 0.007 0.000 0.322 41 H C 0.013 175.336 175.328 -0.009 0.000 1.078 41 H CA -0.159 55.873 56.048 -0.027 0.000 1.260 41 H CB 1.149 30.878 29.762 -0.056 0.000 1.425 41 H HN 0.468 nan 8.280 nan 0.000 0.471 42 E N 2.943 123.203 120.200 0.099 0.000 2.376 42 E HA 0.293 4.647 4.350 0.007 0.000 0.266 42 E C -0.766 175.885 176.600 0.086 0.000 1.009 42 E CA -0.336 56.111 56.400 0.078 0.000 0.902 42 E CB 0.324 30.065 29.700 0.068 0.000 0.972 42 E HN 0.436 nan 8.360 nan 0.000 0.439 43 V N 1.209 121.162 119.914 0.065 0.000 3.181 43 V HA 0.790 4.915 4.120 0.007 0.000 0.308 43 V C -1.066 175.042 176.094 0.024 0.000 1.214 43 V CA -0.978 61.349 62.300 0.046 0.000 1.053 43 V CB 2.314 34.155 31.823 0.029 0.000 1.069 43 V HN 0.333 nan 8.190 nan 0.000 0.441 44 V N 2.765 122.676 119.914 -0.006 0.000 2.524 44 V HA 0.497 4.621 4.120 0.007 0.000 0.297 44 V C -0.489 175.580 176.094 -0.041 0.000 1.035 44 V CA -0.300 61.956 62.300 -0.073 0.000 0.867 44 V CB 1.399 33.089 31.823 -0.221 0.000 1.004 44 V HN 0.838 nan 8.190 nan 0.000 0.426 45 L N 5.110 126.328 121.223 -0.008 0.000 2.309 45 L HA 0.863 5.207 4.340 0.007 0.000 0.282 45 L C -0.442 176.417 176.870 -0.018 0.000 1.036 45 L CA -0.846 53.986 54.840 -0.012 0.000 0.806 45 L CB 1.839 43.870 42.059 -0.048 0.000 1.220 45 L HN 0.453 nan 8.230 nan 0.000 0.429 46 V N 2.390 122.253 119.914 -0.085 0.000 2.932 46 V HA 0.285 4.409 4.120 0.007 0.000 0.307 46 V C -1.044 174.969 176.094 -0.134 0.000 1.147 46 V CA -0.423 61.750 62.300 -0.212 0.000 0.951 46 V CB 2.439 33.984 31.823 -0.463 0.000 1.031 46 V HN 0.904 nan 8.190 nan 0.000 0.426 47 E N 3.268 123.389 120.200 -0.132 0.000 2.046 47 E HA 0.311 4.665 4.350 0.007 0.000 0.279 47 E C 0.855 177.404 176.600 -0.086 0.000 0.989 47 E CA 0.342 56.699 56.400 -0.071 0.000 0.798 47 E CB 1.422 31.099 29.700 -0.039 0.000 1.086 47 E HN 0.901 nan 8.360 nan 0.000 0.399 48 S N 3.303 118.973 115.700 -0.050 0.000 2.395 48 S HA 0.221 4.695 4.470 0.007 0.000 0.225 48 S C 1.026 175.621 174.600 -0.008 0.000 1.027 48 S CA 0.379 58.562 58.200 -0.029 0.000 0.965 48 S CB -0.085 63.115 63.200 -0.001 0.000 0.812 48 S HN 0.812 nan 8.310 nan 0.000 0.482 49 G N 0.435 109.236 108.800 0.001 0.000 2.555 49 G HA2 0.022 3.986 3.960 0.007 0.000 0.686 49 G HA3 0.022 3.986 3.960 0.007 0.000 0.686 49 G C -0.837 174.074 174.900 0.017 0.000 1.275 49 G CA -0.636 44.470 45.100 0.009 0.000 0.871 49 G HN 0.458 nan 8.290 nan 0.000 0.603 50 I N 1.633 122.214 120.570 0.017 0.000 2.519 50 I HA 0.560 4.734 4.170 0.007 0.000 0.287 50 I C 1.187 177.314 176.117 0.017 0.000 1.047 50 I CA 1.164 62.475 61.300 0.019 0.000 1.381 50 I CB 1.060 39.064 38.000 0.007 0.000 1.417 50 I HN 2.082 nan 8.210 nan 0.000 0.540 51 G N 4.643 113.458 108.800 0.024 0.000 2.603 51 G HA2 -0.162 3.802 3.960 0.007 0.000 0.686 51 G HA3 -0.162 3.802 3.960 0.007 0.000 0.686 51 G C 0.098 175.012 174.900 0.023 0.000 1.286 51 G CA -0.538 44.575 45.100 0.022 0.000 0.871 51 G HN 0.626 nan 8.290 nan 0.000 0.568 52 K N -0.498 119.912 120.400 0.018 0.000 2.026 52 K HA -0.025 4.299 4.320 0.007 0.000 0.208 52 K C 2.662 179.269 176.600 0.011 0.000 1.048 52 K CA 1.816 58.115 56.287 0.021 0.000 0.929 52 K CB -0.308 32.187 32.500 -0.008 0.000 0.713 52 K HN 0.329 nan 8.250 nan 0.000 0.439 53 V N 1.547 121.462 119.914 0.001 0.000 2.261 53 V HA -0.266 3.858 4.120 0.007 0.000 0.246 53 V C 2.367 178.470 176.094 0.016 0.000 1.047 53 V CA 1.542 63.844 62.300 0.004 0.000 1.015 53 V CB -0.350 31.472 31.823 -0.001 0.000 0.642 53 V HN 0.331 nan 8.190 nan 0.000 0.446 54 M N 0.885 120.495 119.600 0.016 0.000 2.086 54 M HA -0.129 4.356 4.480 0.007 0.000 0.261 54 M C 2.558 178.874 176.300 0.028 0.000 1.067 54 M CA 2.386 57.699 55.300 0.022 0.000 1.116 54 M CB -1.748 30.862 32.600 0.017 0.000 1.348 54 M HN 0.637 nan 8.290 nan 0.000 0.407 55 S N 0.613 116.327 115.700 0.025 0.000 2.383 55 S HA -0.006 4.468 4.470 0.007 0.000 0.227 55 S C 2.165 176.783 174.600 0.031 0.000 1.026 55 S CA 1.124 59.340 58.200 0.026 0.000 0.981 55 S CB -0.777 62.436 63.200 0.021 0.000 0.818 55 S HN 0.431 nan 8.310 nan 0.000 0.472 56 A N 2.187 125.023 122.820 0.026 0.000 1.902 56 A HA 0.067 4.392 4.320 0.007 0.000 0.217 56 A C 2.371 179.980 177.584 0.042 0.000 1.181 56 A CA 1.659 53.711 52.037 0.025 0.000 0.623 56 A CB -0.795 18.215 19.000 0.017 0.000 0.818 56 A HN 0.568 nan 8.150 nan 0.000 0.443 57 M N 0.404 120.032 119.600 0.047 0.000 2.117 57 M HA -0.167 4.317 4.480 0.007 0.000 0.262 57 M C 2.543 178.905 176.300 0.102 0.000 1.065 57 M CA 1.880 57.220 55.300 0.066 0.000 1.114 57 M CB -0.489 32.148 32.600 0.062 0.000 1.361 57 M HN 0.673 nan 8.290 nan 0.000 0.408 58 S N -0.050 115.713 115.700 0.104 0.000 2.382 58 S HA -0.098 4.377 4.470 0.007 0.000 0.228 58 S C 1.818 176.513 174.600 0.158 0.000 1.027 58 S CA 1.351 59.644 58.200 0.155 0.000 0.991 58 S CB -1.066 62.188 63.200 0.092 0.000 0.823 58 S HN 0.288 nan 8.310 nan 0.000 0.469 59 V N 2.737 122.713 119.914 0.102 0.000 2.295 59 V HA -0.131 3.993 4.120 0.007 0.000 0.246 59 V C 3.194 179.349 176.094 0.102 0.000 1.049 59 V CA 1.720 64.076 62.300 0.092 0.000 1.024 59 V CB -1.577 30.279 31.823 0.055 0.000 0.648 59 V HN 0.682 nan 8.190 nan 0.000 0.447 60 A N -0.104 122.769 122.820 0.089 0.000 1.908 60 A HA -0.202 4.122 4.320 0.007 0.000 0.218 60 A C 2.167 179.812 177.584 0.102 0.000 1.181 60 A CA 2.125 54.210 52.037 0.080 0.000 0.627 60 A CB -0.571 18.467 19.000 0.062 0.000 0.818 60 A HN 0.530 nan 8.150 nan 0.000 0.445 61 I N -0.580 120.070 120.570 0.133 0.000 2.353 61 I HA -0.206 3.968 4.170 0.007 0.000 0.248 61 I C 2.306 178.551 176.117 0.214 0.000 1.119 61 I CA 0.802 62.186 61.300 0.141 0.000 1.417 61 I CB -0.280 37.804 38.000 0.141 0.000 1.078 61 I HN 0.276 nan 8.210 nan 0.000 0.421 62 L N 0.497 121.871 121.223 0.251 0.000 2.083 62 L HA -0.210 4.134 4.340 0.007 0.000 0.209 62 L C 2.797 179.820 176.870 0.255 0.000 1.083 62 L CA 1.402 56.419 54.840 0.295 0.000 0.752 62 L CB -0.619 41.563 42.059 0.205 0.000 0.899 62 L HN 0.258 nan 8.230 nan 0.000 0.433 63 A N -0.317 122.602 122.820 0.165 0.000 1.854 63 A HA -0.240 4.084 4.320 0.007 0.000 0.214 63 A C 1.971 179.607 177.584 0.088 0.000 1.192 63 A CA 1.858 53.964 52.037 0.116 0.000 0.611 63 A CB -0.603 18.446 19.000 0.082 0.000 0.832 63 A HN 0.386 nan 8.150 nan 0.000 0.442 64 D N -2.098 118.346 120.400 0.073 0.000 2.117 64 D HA -0.168 4.476 4.640 0.007 0.000 0.198 64 D C 1.897 178.178 176.300 -0.032 0.000 0.982 64 D CA 1.361 55.374 54.000 0.022 0.000 0.828 64 D CB -0.142 40.672 40.800 0.024 0.000 0.967 64 D HN 0.528 nan 8.370 nan 0.000 0.464 65 H N -1.643 117.352 119.070 -0.125 0.000 2.486 65 H HA 0.071 4.631 4.556 0.007 0.000 0.287 65 H C 0.758 175.737 175.328 -0.582 0.000 1.010 65 H CA 0.786 56.604 56.048 -0.382 0.000 1.324 65 H CB 0.225 29.661 29.762 -0.542 0.000 1.446 65 H HN 0.218 nan 8.280 nan 0.000 0.537 66 F N 0.391 120.384 119.950 0.073 0.000 2.682 66 F HA 0.155 4.686 4.527 0.007 0.000 0.308 66 F C 0.421 176.242 175.800 0.035 0.000 1.093 66 F CA -0.211 57.823 58.000 0.057 0.000 1.244 66 F CB 0.479 39.516 39.000 0.060 0.000 1.052 66 F HN -0.096 nan 8.300 nan 0.000 0.573 67 Q N 0.470 120.358 119.800 0.146 0.000 2.435 67 Q HA -0.160 4.184 4.340 0.007 0.000 0.312 67 Q C -0.055 176.019 176.000 0.123 0.000 1.333 67 Q CA 0.655 56.516 55.803 0.098 0.000 0.883 67 Q CB -2.150 26.616 28.738 0.048 0.000 1.170 67 Q HN 0.359 nan 8.270 nan 0.000 0.443 68 V N -3.114 116.892 119.914 0.153 0.000 2.963 68 V HA 0.122 4.247 4.120 0.007 0.000 0.306 68 V C 1.044 177.204 176.094 0.110 0.000 1.077 68 V CA 0.335 62.716 62.300 0.135 0.000 1.124 68 V CB 1.161 33.066 31.823 0.136 0.000 0.987 68 V HN 0.290 nan 8.190 nan 0.000 0.487 69 D N 1.833 122.301 120.400 0.112 0.000 2.389 69 D HA 0.461 5.106 4.640 0.007 0.000 0.206 69 D C 0.545 176.923 176.300 0.129 0.000 1.055 69 D CA 1.242 55.305 54.000 0.106 0.000 0.856 69 D CB 1.322 42.184 40.800 0.103 0.000 0.957 69 D HN 0.949 nan 8.370 nan 0.000 0.509 70 A N 0.312 123.226 122.820 0.158 0.000 2.610 70 A HA 0.695 5.019 4.320 0.007 0.000 0.291 70 A C -1.813 175.878 177.584 0.178 0.000 1.086 70 A CA -0.575 51.590 52.037 0.213 0.000 0.677 70 A CB 1.181 20.404 19.000 0.372 0.000 1.278 70 A HN 0.040 nan 8.150 nan 0.000 0.414 71 L N 0.796 122.133 121.223 0.190 0.000 2.408 71 L HA 0.678 5.022 4.340 0.007 0.000 0.268 71 L C -1.127 175.809 176.870 0.111 0.000 0.986 71 L CA -0.270 54.645 54.840 0.125 0.000 0.820 71 L CB 2.024 44.141 42.059 0.097 0.000 1.303 71 L HN 0.619 nan 8.230 nan 0.000 0.411 72 I N 2.182 122.784 120.570 0.053 0.000 2.533 72 I HA 0.353 4.527 4.170 0.007 0.000 0.290 72 I C -0.877 175.243 176.117 0.005 0.000 1.056 72 I CA -0.579 60.729 61.300 0.012 0.000 1.057 72 I CB 2.340 40.318 38.000 -0.036 0.000 1.240 72 I HN 0.522 nan 8.210 nan 0.000 0.423 73 N N 3.199 121.898 118.700 -0.002 0.000 2.399 73 N HA 0.525 5.269 4.740 0.007 0.000 0.295 73 N C -1.085 174.421 175.510 -0.006 0.000 1.048 73 N CA -0.073 52.978 53.050 0.001 0.000 0.886 73 N CB 1.891 40.380 38.487 0.004 0.000 1.185 73 N HN 0.625 nan 8.380 nan 0.000 0.487 74 T N 1.259 115.815 114.554 0.003 0.000 2.909 74 T HA 0.839 5.193 4.350 0.007 0.000 0.299 74 T C -0.353 174.361 174.700 0.024 0.000 1.073 74 T CA 0.181 62.284 62.100 0.005 0.000 0.999 74 T CB 0.706 69.575 68.868 0.001 0.000 1.098 74 T HN 0.797 nan 8.240 nan 0.000 0.477 75 G N 1.887 110.707 108.800 0.033 0.000 2.367 75 G HA2 0.428 4.392 3.960 0.007 0.000 0.272 75 G HA3 0.428 4.392 3.960 0.007 0.000 0.272 75 G C -0.755 174.194 174.900 0.082 0.000 1.271 75 G CA 0.001 45.138 45.100 0.061 0.000 0.893 75 G HN 1.342 nan 8.290 nan 0.000 0.485 76 S N -0.751 115.033 115.700 0.139 0.000 2.690 76 S HA 0.974 5.449 4.470 0.007 0.000 0.291 76 S C 0.074 174.788 174.600 0.190 0.000 1.138 76 S CA 0.542 58.853 58.200 0.184 0.000 1.013 76 S CB 1.785 65.164 63.200 0.300 0.000 1.053 76 S HN 2.464 nan 8.310 nan 0.000 0.539 77 A N 0.295 123.223 122.820 0.180 0.000 2.599 77 A HA 0.817 5.142 4.320 0.007 0.000 0.290 77 A C -0.221 177.437 177.584 0.123 0.000 1.101 77 A CA -0.549 51.569 52.037 0.135 0.000 0.674 77 A CB 0.715 19.765 19.000 0.084 0.000 1.277 77 A HN 1.479 nan 8.150 nan 0.000 0.419 78 G N 0.041 108.872 108.800 0.051 0.000 2.332 78 G HA2 0.673 4.637 3.960 0.007 0.000 0.310 78 G HA3 0.673 4.637 3.960 0.007 0.000 0.310 78 G C 0.124 175.021 174.900 -0.006 0.000 1.123 78 G CA 0.345 45.451 45.100 0.010 0.000 0.873 78 G HN 1.671 nan 8.290 nan 0.000 0.460 79 A N 1.717 124.540 122.820 0.005 0.000 2.409 79 A HA 0.490 4.815 4.320 0.007 0.000 0.267 79 A C 1.223 178.781 177.584 -0.045 0.000 1.127 79 A CA 0.113 52.138 52.037 -0.021 0.000 0.795 79 A CB 0.790 19.782 19.000 -0.014 0.000 1.061 79 A HN 1.569 nan 8.150 nan 0.000 0.502 80 V N -0.086 119.794 119.914 -0.056 0.000 3.371 80 V HA 0.509 4.633 4.120 0.007 0.000 0.246 80 V C 1.055 177.113 176.094 -0.060 0.000 1.303 80 V CA 0.613 62.877 62.300 -0.059 0.000 1.156 80 V CB -1.165 30.623 31.823 -0.058 0.000 0.929 80 V HN 1.141 nan 8.190 nan 0.000 0.459 81 A N 1.797 124.573 122.820 -0.074 0.000 2.440 81 A HA 0.423 4.747 4.320 0.007 0.000 0.251 81 A C 0.361 177.892 177.584 -0.089 0.000 1.089 81 A CA -0.127 51.861 52.037 -0.081 0.000 0.779 81 A CB -0.132 18.804 19.000 -0.108 0.000 1.022 81 A HN 0.466 nan 8.150 nan 0.000 0.492 82 E N 0.805 120.964 120.200 -0.069 0.000 2.452 82 E HA 0.273 4.627 4.350 0.007 0.000 0.261 82 E C 1.285 177.842 176.600 -0.072 0.000 0.987 82 E CA 1.521 57.885 56.400 -0.060 0.000 0.926 82 E CB 0.529 30.201 29.700 -0.046 0.000 0.934 82 E HN 1.360 nan 8.360 nan 0.000 0.452 83 G N 3.044 111.808 108.800 -0.060 0.000 2.258 83 G HA2 -0.275 3.689 3.960 0.007 0.000 0.233 83 G HA3 -0.275 3.689 3.960 0.007 0.000 0.233 83 G C 0.452 175.312 174.900 -0.066 0.000 1.006 83 G CA -0.105 44.962 45.100 -0.055 0.000 0.620 83 G HN 0.491 nan 8.290 nan 0.000 0.511 84 I N 2.443 122.939 120.570 -0.122 0.000 2.471 84 I HA 0.482 4.657 4.170 0.007 0.000 0.286 84 I C 1.004 177.099 176.117 -0.038 0.000 1.079 84 I CA 0.160 61.376 61.300 -0.141 0.000 1.398 84 I CB 1.237 39.084 38.000 -0.256 0.000 1.403 84 I HN 0.390 nan 8.210 nan 0.000 0.530 85 A N 6.552 129.380 122.820 0.014 0.000 2.282 85 A HA 0.586 4.910 4.320 0.007 0.000 0.319 85 A C -0.168 177.408 177.584 -0.014 0.000 1.121 85 A CA -0.545 51.495 52.037 0.004 0.000 0.836 85 A CB 0.940 19.941 19.000 0.001 0.000 1.146 85 A HN 0.449 nan 8.150 nan 0.000 0.494 86 V N 1.106 120.988 119.914 -0.053 0.000 2.673 86 V HA 0.402 4.527 4.120 0.007 0.000 0.303 86 V C 1.584 177.564 176.094 -0.190 0.000 1.046 86 V CA 1.965 64.177 62.300 -0.148 0.000 1.126 86 V CB 0.248 31.869 31.823 -0.338 0.000 0.934 86 V HN 1.935 nan 8.190 nan 0.000 0.487 87 G N 3.728 112.437 108.800 -0.152 0.000 2.234 87 G HA2 -0.187 3.777 3.960 0.007 0.000 0.235 87 G HA3 -0.187 3.777 3.960 0.007 0.000 0.235 87 G C -0.007 174.873 174.900 -0.032 0.000 0.997 87 G CA 0.050 45.082 45.100 -0.114 0.000 0.623 87 G HN 0.668 nan 8.290 nan 0.000 0.514 88 D N 0.163 120.572 120.400 0.014 0.000 2.368 88 D HA 0.499 5.143 4.640 0.007 0.000 0.240 88 D C 0.488 176.848 176.300 0.100 0.000 1.169 88 D CA 0.128 54.178 54.000 0.083 0.000 0.906 88 D CB 1.637 42.564 40.800 0.212 0.000 1.187 88 D HN 0.226 nan 8.370 nan 0.000 0.435 89 V N 1.568 121.555 119.914 0.122 0.000 2.459 89 V HA 0.352 4.476 4.120 0.007 0.000 0.295 89 V C -0.065 176.145 176.094 0.192 0.000 1.029 89 V CA -0.748 61.622 62.300 0.116 0.000 0.874 89 V CB 1.958 33.822 31.823 0.069 0.000 0.985 89 V HN 0.213 nan 8.190 nan 0.000 0.438 90 V N 6.222 126.230 119.914 0.157 0.000 2.409 90 V HA 0.496 4.620 4.120 0.007 0.000 0.291 90 V C -0.445 175.713 176.094 0.106 0.000 1.020 90 V CA -0.491 61.913 62.300 0.173 0.000 0.848 90 V CB 1.685 33.583 31.823 0.126 0.000 0.990 90 V HN 0.669 nan 8.190 nan 0.000 0.430 91 I N 4.296 124.940 120.570 0.122 0.000 2.321 91 I HA 0.562 4.736 4.170 0.007 0.000 0.291 91 I C 0.711 176.860 176.117 0.054 0.000 0.998 91 I CA -0.008 61.319 61.300 0.045 0.000 1.227 91 I CB 1.607 39.614 38.000 0.012 0.000 1.368 91 I HN 0.672 nan 8.210 nan 0.000 0.466 92 A N 4.818 127.653 122.820 0.024 0.000 2.347 92 A HA 0.341 4.665 4.320 0.007 0.000 0.287 92 A C 0.796 178.397 177.584 0.028 0.000 1.199 92 A CA -0.478 51.577 52.037 0.030 0.000 0.851 92 A CB -0.072 18.942 19.000 0.023 0.000 1.118 92 A HN 0.793 nan 8.150 nan 0.000 0.525 93 D N 2.140 122.559 120.400 0.032 0.000 2.305 93 D HA 0.036 4.681 4.640 0.007 0.000 0.206 93 D C 0.316 176.628 176.300 0.020 0.000 0.974 93 D CA 1.141 55.156 54.000 0.025 0.000 0.871 93 D CB 0.223 41.036 40.800 0.022 0.000 0.947 93 D HN 0.479 nan 8.370 nan 0.000 0.516 94 K N -0.596 119.816 120.400 0.020 0.000 2.532 94 K HA 0.599 4.923 4.320 0.007 0.000 0.265 94 K C -1.353 175.295 176.600 0.079 0.000 0.948 94 K CA -0.812 55.498 56.287 0.040 0.000 0.842 94 K CB 2.564 35.033 32.500 -0.051 0.000 1.392 94 K HN -0.103 nan 8.250 nan 0.000 0.436 95 L N 0.835 122.139 121.223 0.134 0.000 2.409 95 L HA 0.836 5.180 4.340 0.007 0.000 0.262 95 L C -1.087 175.824 176.870 0.067 0.000 0.992 95 L CA -0.585 54.302 54.840 0.078 0.000 0.817 95 L CB 2.231 44.313 42.059 0.038 0.000 1.350 95 L HN 0.849 nan 8.230 nan 0.000 0.411 96 A N 0.808 123.542 122.820 -0.144 0.000 2.612 96 A HA 0.721 5.045 4.320 0.007 0.000 0.293 96 A C -1.990 175.354 177.584 -0.399 0.000 1.075 96 A CA -0.508 51.326 52.037 -0.339 0.000 0.680 96 A CB 0.860 19.506 19.000 -0.589 0.000 1.279 96 A HN 0.514 nan 8.150 nan 0.000 0.411 97 Y N 0.994 121.182 120.300 -0.186 0.000 2.316 97 Y HA 0.344 4.900 4.550 0.010 0.000 0.331 97 Y C 1.534 177.339 175.900 -0.157 0.000 1.083 97 Y CA 0.446 58.430 58.100 -0.192 0.000 1.206 97 Y CB 1.067 39.440 38.460 -0.145 0.000 1.195 97 Y HN 0.968 nan 8.280 nan 0.000 0.497 98 H N -1.488 117.662 119.070 0.133 0.000 2.575 98 H HA 0.086 4.646 4.556 0.007 0.000 0.267 98 H C 0.141 175.658 175.328 0.315 0.000 0.966 98 H CA 0.336 56.559 56.048 0.293 0.000 1.165 98 H CB 0.139 30.037 29.762 0.227 0.000 1.433 98 H HN 0.582 nan 8.280 nan 0.000 0.544 99 D N 0.445 120.827 120.400 -0.029 0.000 2.538 99 D HA 0.110 4.755 4.640 0.007 0.000 0.231 99 D C -0.490 175.732 176.300 -0.129 0.000 1.229 99 D CA -0.401 53.606 54.000 0.013 0.000 0.828 99 D CB -0.287 40.460 40.800 -0.089 0.000 1.035 99 D HN 0.196 nan 8.370 nan 0.000 0.495 100 V N 0.927 120.682 119.914 -0.266 0.000 2.398 100 V HA 0.374 4.498 4.120 0.007 0.000 0.286 100 V C -0.736 175.023 176.094 -0.558 0.000 1.026 100 V CA -0.650 61.438 62.300 -0.352 0.000 0.868 100 V CB 1.775 33.415 31.823 -0.305 0.000 0.982 100 V HN 0.081 nan 8.190 nan 0.000 0.443 101 D N 4.097 124.300 120.400 -0.328 0.000 2.421 101 D HA 0.373 5.018 4.640 0.007 0.000 0.254 101 D C -0.352 175.900 176.300 -0.079 0.000 1.238 101 D CA -0.178 53.672 54.000 -0.249 0.000 0.919 101 D CB 1.886 42.657 40.800 -0.048 0.000 1.152 101 D HN 0.247 nan 8.370 nan 0.000 0.552 102 V N 3.378 123.271 119.914 -0.035 0.000 2.988 102 V HA 0.035 4.159 4.120 0.007 0.000 0.356 102 V C 2.057 178.304 176.094 0.254 0.000 1.380 102 V CA 0.435 62.813 62.300 0.130 0.000 1.184 102 V CB 0.184 32.046 31.823 0.064 0.000 1.204 102 V HN 0.680 nan 8.190 nan 0.000 0.530 103 T N -1.438 113.197 114.554 0.135 0.000 2.929 103 T HA -0.135 4.219 4.350 0.007 0.000 0.271 103 T C 1.952 176.694 174.700 0.069 0.000 1.085 103 T CA 1.453 63.633 62.100 0.133 0.000 1.125 103 T CB -0.105 68.832 68.868 0.115 0.000 0.874 103 T HN 0.499 nan 8.240 nan 0.000 0.494 104 A N 0.707 123.520 122.820 -0.012 0.000 2.076 104 A HA 0.127 4.451 4.320 0.007 0.000 0.220 104 A C 1.635 179.030 177.584 -0.315 0.000 1.160 104 A CA 0.927 52.843 52.037 -0.201 0.000 0.653 104 A CB -0.943 17.851 19.000 -0.344 0.000 0.801 104 A HN 0.581 nan 8.150 nan 0.000 0.455 105 F N -1.422 118.563 119.950 0.058 0.000 2.727 105 F HA 0.380 4.910 4.527 0.005 0.000 0.302 105 F C 1.817 177.528 175.800 -0.149 0.000 1.097 105 F CA 0.496 58.489 58.000 -0.012 0.000 1.330 105 F CB 0.359 39.397 39.000 0.065 0.000 1.084 105 F HN 0.348 nan 8.300 nan 0.000 0.578 106 G N -1.186 107.633 108.800 0.031 0.000 2.179 106 G HA2 -0.278 3.686 3.960 0.007 0.000 0.220 106 G HA3 -0.278 3.686 3.960 0.007 0.000 0.220 106 G C 0.083 174.946 174.900 -0.061 0.000 0.990 106 G CA -0.628 44.442 45.100 -0.051 0.000 0.646 106 G HN 0.206 nan 8.290 nan 0.000 0.517 107 Y N 1.368 121.716 120.300 0.079 0.000 2.379 107 Y HA 0.523 5.076 4.550 0.004 0.000 0.337 107 Y C 1.217 177.130 175.900 0.021 0.000 1.238 107 Y CA 0.296 58.421 58.100 0.041 0.000 1.405 107 Y CB 0.637 39.118 38.460 0.036 0.000 1.310 107 Y HN 0.457 nan 8.280 nan 0.000 0.569 108 A N 2.303 125.232 122.820 0.182 0.000 2.386 108 A HA 0.135 4.459 4.320 0.007 0.000 0.248 108 A C -0.900 176.728 177.584 0.074 0.000 1.082 108 A CA -0.470 51.627 52.037 0.101 0.000 0.789 108 A CB -0.302 18.732 19.000 0.057 0.000 1.025 108 A HN 0.722 nan 8.150 nan 0.000 0.490 109 Y N 0.933 121.215 120.300 -0.030 0.000 2.712 109 Y HA 0.314 4.868 4.550 0.006 0.000 0.333 109 Y C 1.463 177.341 175.900 -0.036 0.000 1.225 109 Y CA 1.539 59.587 58.100 -0.087 0.000 1.499 109 Y CB 0.319 38.646 38.460 -0.223 0.000 1.288 109 Y HN 1.458 nan 8.280 nan 0.000 0.575 110 G N 3.666 112.038 108.800 -0.714 0.000 2.217 110 G HA2 -0.320 3.644 3.960 0.007 0.000 0.246 110 G HA3 -0.320 3.644 3.960 0.007 0.000 0.246 110 G C 0.162 175.020 174.900 -0.070 0.000 0.990 110 G CA 0.206 45.181 45.100 -0.208 0.000 0.627 110 G HN 0.789 nan 8.290 nan 0.000 0.522 111 Q N 0.711 120.444 119.800 -0.113 0.000 2.314 111 Q HA 0.637 4.981 4.340 0.007 0.000 0.257 111 Q C 0.561 176.436 176.000 -0.210 0.000 0.975 111 Q CA -0.798 54.939 55.803 -0.110 0.000 0.933 111 Q CB 0.479 29.187 28.738 -0.050 0.000 1.195 111 Q HN 0.390 nan 8.270 nan 0.000 0.426 112 M N 3.725 123.241 119.600 -0.140 0.000 2.243 112 M HA 0.335 4.820 4.480 0.007 0.000 0.341 112 M C -0.777 175.238 176.300 -0.474 0.000 1.130 112 M CA 0.063 55.231 55.300 -0.221 0.000 1.162 112 M CB 0.736 33.323 32.600 -0.023 0.000 1.497 112 M HN 0.668 nan 8.290 nan 0.000 0.456 113 A N 3.947 126.424 122.820 -0.572 0.000 2.540 113 A HA 0.209 4.533 4.320 0.007 0.000 0.239 113 A C 0.354 177.758 177.584 -0.300 0.000 1.061 113 A CA 0.431 52.029 52.037 -0.733 0.000 0.758 113 A CB -0.490 18.296 19.000 -0.358 0.000 0.991 113 A HN 0.963 nan 8.150 nan 0.000 0.502 114 Q N -1.143 118.581 119.800 -0.126 0.000 2.460 114 Q HA -0.183 4.161 4.340 0.007 0.000 0.248 114 Q C -0.398 175.638 176.000 0.060 0.000 0.847 114 Q CA 1.416 57.240 55.803 0.036 0.000 1.214 114 Q CB -1.382 27.369 28.738 0.022 0.000 1.523 114 Q HN 0.847 nan 8.270 nan 0.000 0.602 115 Q N -0.310 119.497 119.800 0.011 0.000 2.456 115 Q HA 0.551 4.895 4.340 0.007 0.000 0.283 115 Q C -2.456 173.512 176.000 -0.052 0.000 1.084 115 Q CA -1.879 53.961 55.803 0.062 0.000 0.801 115 Q CB 1.944 30.775 28.738 0.155 0.000 1.434 115 Q HN -0.077 nan 8.270 nan 0.000 0.419 116 P HA 0.103 nan 4.420 nan 0.000 0.276 116 P C 0.561 177.595 177.300 -0.444 0.000 1.252 116 P CA -0.431 62.505 63.100 -0.273 0.000 0.802 116 P CB 1.090 32.569 31.700 -0.367 0.000 1.035 117 L N 1.443 122.481 121.223 -0.309 0.000 2.056 117 L HA 0.042 4.386 4.340 0.007 0.000 0.207 117 L C 0.437 176.915 176.870 -0.653 0.000 1.078 117 L CA 1.548 56.154 54.840 -0.390 0.000 0.749 117 L CB -0.989 40.892 42.059 -0.297 0.000 0.901 117 L HN 0.269 nan 8.230 nan 0.000 0.433 118 Y N -1.571 118.495 120.300 -0.391 0.000 2.409 118 Y HA 0.482 5.037 4.550 0.009 0.000 0.339 118 Y C -0.677 174.855 175.900 -0.613 0.000 1.033 118 Y CA -0.917 56.949 58.100 -0.390 0.000 1.094 118 Y CB 1.215 39.588 38.460 -0.146 0.000 1.210 118 Y HN -0.207 nan 8.280 nan 0.000 0.456 119 F N 1.433 121.389 119.950 0.010 0.000 2.427 119 F HA 0.404 4.934 4.527 0.006 0.000 0.346 119 F C -0.029 175.764 175.800 -0.013 0.000 1.120 119 F CA -1.091 56.859 58.000 -0.083 0.000 1.033 119 F CB 1.239 40.159 39.000 -0.134 0.000 1.126 119 F HN 0.372 nan 8.300 nan 0.000 0.462 120 E N 1.432 121.714 120.200 0.137 0.000 2.175 120 E HA 0.377 4.731 4.350 0.007 0.000 0.278 120 E C -0.603 176.055 176.600 0.097 0.000 0.969 120 E CA -0.700 55.754 56.400 0.090 0.000 0.796 120 E CB 1.617 31.346 29.700 0.048 0.000 1.104 120 E HN 0.468 nan 8.360 nan 0.000 0.395 121 S N 1.721 117.469 115.700 0.079 0.000 2.579 121 S HA -0.041 4.433 4.470 0.007 0.000 0.275 121 S C -0.100 174.540 174.600 0.067 0.000 1.345 121 S CA -0.325 57.928 58.200 0.088 0.000 1.031 121 S CB 0.488 63.734 63.200 0.077 0.000 0.892 121 S HN 0.531 nan 8.310 nan 0.000 0.529 122 D N 1.096 121.532 120.400 0.060 0.000 2.531 122 D HA -0.006 4.638 4.640 0.007 0.000 0.239 122 D C 0.974 177.258 176.300 -0.027 0.000 1.144 122 D CA 0.514 54.466 54.000 -0.080 0.000 0.869 122 D CB 0.544 41.077 40.800 -0.445 0.000 1.160 122 D HN 0.382 nan 8.370 nan 0.000 0.484 123 K N 1.709 122.088 120.400 -0.034 0.000 2.103 123 K HA -0.135 4.189 4.320 0.007 0.000 0.207 123 K C 1.854 178.468 176.600 0.023 0.000 1.048 123 K CA 1.490 57.778 56.287 0.002 0.000 0.930 123 K CB -0.025 32.473 32.500 -0.003 0.000 0.716 123 K HN 0.473 nan 8.250 nan 0.000 0.444 124 T N 0.934 115.477 114.554 -0.018 0.000 2.777 124 T HA -0.074 4.281 4.350 0.007 0.000 0.266 124 T C 1.497 176.335 174.700 0.230 0.000 1.040 124 T CA 0.988 63.117 62.100 0.049 0.000 1.141 124 T CB -0.188 68.669 68.868 -0.018 0.000 0.868 124 T HN 0.031 nan 8.240 nan 0.000 0.444 125 F N 1.269 121.287 119.950 0.113 0.000 2.102 125 F HA -0.041 4.490 4.527 0.007 0.000 0.298 125 F C 2.544 178.338 175.800 -0.010 0.000 1.105 125 F CA -0.212 57.884 58.000 0.160 0.000 1.239 125 F CB -1.435 37.619 39.000 0.090 0.000 0.991 125 F HN -0.017 nan 8.300 nan 0.000 0.474 126 V N 0.025 120.037 119.914 0.164 0.000 2.343 126 V HA -0.278 3.846 4.120 0.007 0.000 0.247 126 V C 2.629 178.748 176.094 0.042 0.000 1.051 126 V CA 1.661 63.983 62.300 0.037 0.000 1.036 126 V CB -1.410 30.438 31.823 0.042 0.000 0.654 126 V HN 0.326 nan 8.190 nan 0.000 0.451 127 A N -0.824 122.046 122.820 0.083 0.000 1.877 127 A HA -0.277 4.047 4.320 0.007 0.000 0.216 127 A C 2.187 179.822 177.584 0.085 0.000 1.186 127 A CA 1.924 54.005 52.037 0.074 0.000 0.620 127 A CB -0.467 18.577 19.000 0.074 0.000 0.822 127 A HN 0.614 nan 8.150 nan 0.000 0.443 128 Q N -1.028 118.871 119.800 0.165 0.000 2.119 128 Q HA -0.036 4.308 4.340 0.007 0.000 0.201 128 Q C 2.093 178.217 176.000 0.206 0.000 0.972 128 Q CA 1.267 57.194 55.803 0.207 0.000 0.847 128 Q CB -0.232 28.695 28.738 0.315 0.000 0.903 128 Q HN 0.781 nan 8.270 nan 0.000 0.433 129 I N 0.740 121.395 120.570 0.142 0.000 2.394 129 I HA -0.312 3.862 4.170 0.007 0.000 0.251 129 I C 2.001 177.993 176.117 -0.208 0.000 1.136 129 I CA 1.201 62.462 61.300 -0.064 0.000 1.425 129 I CB 0.109 37.785 38.000 -0.541 0.000 1.079 129 I HN 0.271 nan 8.210 nan 0.000 0.425 130 Q N 0.109 119.790 119.800 -0.200 0.000 2.119 130 Q HA -0.289 4.055 4.340 0.007 0.000 0.201 130 Q C 2.008 177.872 176.000 -0.227 0.000 0.972 130 Q CA 1.808 57.422 55.803 -0.315 0.000 0.847 130 Q CB -0.220 28.460 28.738 -0.095 0.000 0.903 130 Q HN 0.569 nan 8.270 nan 0.000 0.433 131 E N 0.583 120.732 120.200 -0.085 0.000 2.265 131 E HA -0.157 4.197 4.350 0.007 0.000 0.196 131 E C 1.685 178.245 176.600 -0.066 0.000 0.996 131 E CA 1.265 57.640 56.400 -0.042 0.000 0.832 131 E CB 0.128 29.832 29.700 0.006 0.000 0.756 131 E HN 0.317 nan 8.360 nan 0.000 0.491 132 S N -0.521 115.123 115.700 -0.092 0.000 2.558 132 S HA 0.112 4.586 4.470 0.007 0.000 0.217 132 S C 0.778 175.275 174.600 -0.172 0.000 0.975 132 S CA -0.259 57.886 58.200 -0.090 0.000 0.912 132 S CB 0.011 63.191 63.200 -0.032 0.000 0.776 132 S HN 0.087 nan 8.310 nan 0.000 0.526 133 L N 1.264 122.300 121.223 -0.311 0.000 2.334 133 L HA 0.555 4.899 4.340 0.007 0.000 0.270 133 L C 0.275 177.035 176.870 -0.183 0.000 1.018 133 L CA -0.779 53.798 54.840 -0.437 0.000 0.811 133 L CB 1.789 43.143 42.059 -1.176 0.000 1.271 133 L HN 0.084 nan 8.230 nan 0.000 0.443 134 S N 0.204 115.909 115.700 0.008 0.000 2.537 134 S HA 0.122 4.596 4.470 0.007 0.000 0.275 134 S C 0.714 175.544 174.600 0.382 0.000 1.272 134 S CA -0.588 57.706 58.200 0.157 0.000 1.050 134 S CB 1.076 64.345 63.200 0.115 0.000 0.961 134 S HN 0.584 nan 8.310 nan 0.000 0.496 135 Q N 3.588 123.550 119.800 0.270 0.000 2.364 135 Q HA 0.023 4.367 4.340 0.007 0.000 0.207 135 Q C 1.569 177.639 176.000 0.117 0.000 0.970 135 Q CA 1.082 57.032 55.803 0.245 0.000 0.888 135 Q CB -0.176 28.651 28.738 0.149 0.000 0.951 135 Q HN 0.759 nan 8.270 nan 0.000 0.469 136 L N 0.307 121.593 121.223 0.106 0.000 2.418 136 L HA 0.018 4.362 4.340 0.007 0.000 0.218 136 L C 0.834 177.725 176.870 0.034 0.000 1.125 136 L CA 0.004 54.872 54.840 0.047 0.000 0.835 136 L CB -0.033 42.051 42.059 0.042 0.000 0.953 136 L HN -0.006 nan 8.230 nan 0.000 0.454 137 D N 0.541 121.003 120.400 0.103 0.000 2.325 137 D HA 0.007 4.651 4.640 0.007 0.000 0.251 137 D C 0.666 176.900 176.300 -0.111 0.000 1.196 137 D CA 0.081 54.133 54.000 0.088 0.000 0.866 137 D CB 1.075 42.037 40.800 0.270 0.000 1.101 137 D HN 0.004 nan 8.370 nan 0.000 0.476 138 Q N 2.774 122.479 119.800 -0.157 0.000 2.360 138 Q HA 0.094 4.438 4.340 0.007 0.000 0.202 138 Q C 0.282 176.074 176.000 -0.346 0.000 0.915 138 Q CA 0.094 55.726 55.803 -0.285 0.000 0.943 138 Q CB 0.318 28.967 28.738 -0.149 0.000 1.064 138 Q HN 0.514 nan 8.270 nan 0.000 0.511 139 N N 0.448 119.004 118.700 -0.240 0.000 2.336 139 N HA 0.007 4.752 4.740 0.007 0.000 0.189 139 N C -0.014 175.341 175.510 -0.258 0.000 1.113 139 N CA 0.100 53.038 53.050 -0.188 0.000 0.858 139 N CB 0.527 38.993 38.487 -0.036 0.000 0.970 139 N HN 0.358 nan 8.380 nan 0.000 0.471 140 W N 0.587 121.603 121.300 -0.473 0.000 2.706 140 W HA 0.528 5.192 4.660 0.007 0.000 0.346 140 W C -0.725 175.388 176.519 -0.677 0.000 1.071 140 W CA -0.410 56.687 57.345 -0.415 0.000 1.206 140 W CB 0.458 29.800 29.460 -0.198 0.000 1.413 140 W HN -0.129 nan 8.180 nan 0.000 0.542 141 H N 2.265 121.459 119.070 0.206 0.000 2.961 141 H HA 0.507 5.067 4.556 0.007 0.000 0.371 141 H C -1.357 174.095 175.328 0.207 0.000 1.190 141 H CA -0.936 55.123 56.048 0.018 0.000 1.138 141 H CB 2.956 32.700 29.762 -0.031 0.000 1.816 141 H HN 0.355 nan 8.280 nan 0.000 0.551 142 L N 1.304 122.678 121.223 0.252 0.000 2.349 142 L HA 0.676 5.020 4.340 0.007 0.000 0.278 142 L C 0.024 176.965 176.870 0.119 0.000 0.996 142 L CA 0.323 55.296 54.840 0.221 0.000 0.825 142 L CB 1.183 43.401 42.059 0.265 0.000 1.243 142 L HN 0.960 nan 8.230 nan 0.000 0.412 143 G N 3.408 112.261 108.800 0.088 0.000 2.348 143 G HA2 0.283 4.247 3.960 0.007 0.000 0.296 143 G HA3 0.283 4.247 3.960 0.007 0.000 0.296 143 G C -2.101 172.820 174.900 0.035 0.000 1.258 143 G CA -0.755 44.373 45.100 0.047 0.000 0.868 143 G HN 0.645 nan 8.290 nan 0.000 0.488 144 L N 0.752 121.992 121.223 0.028 0.000 2.331 144 L HA 0.754 5.098 4.340 0.007 0.000 0.278 144 L C -0.308 176.578 176.870 0.027 0.000 1.106 144 L CA -0.372 54.489 54.840 0.035 0.000 0.824 144 L CB 0.532 42.631 42.059 0.066 0.000 1.142 144 L HN 0.389 nan 8.230 nan 0.000 0.443 145 I N 5.226 125.806 120.570 0.016 0.000 2.406 145 I HA 0.557 4.731 4.170 0.007 0.000 0.290 145 I C -0.178 175.924 176.117 -0.025 0.000 0.999 145 I CA -0.695 60.610 61.300 0.007 0.000 1.124 145 I CB 1.768 39.777 38.000 0.015 0.000 1.289 145 I HN 0.793 nan 8.210 nan 0.000 0.441 146 A N 4.655 127.466 122.820 -0.015 0.000 2.305 146 A HA 0.798 5.122 4.320 0.007 0.000 0.322 146 A C -0.255 177.394 177.584 0.110 0.000 1.187 146 A CA -0.335 51.684 52.037 -0.030 0.000 0.825 146 A CB 0.933 19.925 19.000 -0.013 0.000 1.164 146 A HN 0.649 nan 8.150 nan 0.000 0.498 147 T N 0.775 115.341 114.554 0.021 0.000 2.888 147 T HA 0.782 5.136 4.350 0.007 0.000 0.284 147 T C 0.160 174.755 174.700 -0.176 0.000 1.017 147 T CA 0.031 62.142 62.100 0.019 0.000 1.022 147 T CB 1.864 70.719 68.868 -0.022 0.000 1.013 147 T HN 1.312 nan 8.240 nan 0.000 0.465 148 G N 0.311 109.008 108.800 -0.171 0.000 2.698 148 G HA2 0.458 4.422 3.960 0.007 0.000 0.293 148 G HA3 0.458 4.422 3.960 0.007 0.000 0.293 148 G C -1.131 173.737 174.900 -0.053 0.000 1.437 148 G CA -0.636 44.257 45.100 -0.345 0.000 0.852 148 G HN 0.500 nan 8.290 nan 0.000 0.499 149 D N 0.418 120.785 120.400 -0.054 0.000 2.870 149 D HA 0.407 5.051 4.640 0.007 0.000 0.241 149 D C 0.176 176.503 176.300 0.044 0.000 1.234 149 D CA 0.493 54.492 54.000 -0.002 0.000 0.844 149 D CB 0.190 40.970 40.800 -0.033 0.000 1.051 149 D HN 0.200 nan 8.370 nan 0.000 0.469 150 S N -0.305 115.452 115.700 0.095 0.000 2.546 150 S HA 0.367 4.842 4.470 0.007 0.000 0.274 150 S C -0.949 173.754 174.600 0.173 0.000 1.121 150 S CA -0.789 57.492 58.200 0.135 0.000 0.887 150 S CB 1.600 64.891 63.200 0.151 0.000 1.094 150 S HN 0.182 nan 8.310 nan 0.000 0.474 151 F N 3.219 123.174 119.950 0.008 0.000 2.390 151 F HA 0.497 5.028 4.527 0.006 0.000 0.361 151 F C -0.249 175.551 175.800 -0.001 0.000 1.124 151 F CA -0.504 57.480 58.000 -0.027 0.000 1.149 151 F CB 0.405 39.350 39.000 -0.092 0.000 1.160 151 F HN 0.275 nan 8.300 nan 0.000 0.501 152 V N 6.581 126.233 119.914 -0.437 0.000 2.439 152 V HA 0.403 4.527 4.120 0.007 0.000 0.271 152 V C 0.473 176.285 176.094 -0.469 0.000 1.040 152 V CA 0.194 62.293 62.300 -0.335 0.000 1.002 152 V CB 0.446 32.105 31.823 -0.273 0.000 1.000 152 V HN 0.910 nan 8.190 nan 0.000 0.477 153 A N 4.232 126.936 122.820 -0.194 0.000 3.365 153 A HA 0.767 5.091 4.320 0.007 0.000 0.258 153 A C 0.207 177.787 177.584 -0.007 0.000 0.964 153 A CA 0.217 52.195 52.037 -0.097 0.000 0.988 153 A CB 0.404 19.450 19.000 0.077 0.000 1.193 153 A HN 1.264 nan 8.150 nan 0.000 0.508 154 G N -0.119 108.665 108.800 -0.027 0.000 2.498 154 G HA2 0.339 4.303 3.960 0.007 0.000 0.301 154 G HA3 0.339 4.303 3.960 0.007 0.000 0.301 154 G C -0.105 174.783 174.900 -0.019 0.000 1.577 154 G CA -0.571 44.538 45.100 0.015 0.000 0.868 154 G HN 0.017 nan 8.290 nan 0.000 0.599 155 N N 0.505 119.196 118.700 -0.015 0.000 2.289 155 N HA -0.105 4.639 4.740 0.007 0.000 0.184 155 N C 1.368 176.858 175.510 -0.033 0.000 1.016 155 N CA 1.194 54.225 53.050 -0.031 0.000 0.872 155 N CB 0.197 38.666 38.487 -0.030 0.000 0.973 155 N HN 0.614 nan 8.380 nan 0.000 0.433 156 D N 1.016 121.403 120.400 -0.022 0.000 2.104 156 D HA -0.166 4.478 4.640 0.007 0.000 0.194 156 D C 1.865 178.150 176.300 -0.025 0.000 0.994 156 D CA 1.091 55.079 54.000 -0.021 0.000 0.830 156 D CB -0.030 40.765 40.800 -0.008 0.000 0.959 156 D HN 0.337 nan 8.370 nan 0.000 0.452 157 K N 0.622 121.008 120.400 -0.024 0.000 2.097 157 K HA -0.054 4.271 4.320 0.007 0.000 0.205 157 K C 2.317 178.878 176.600 -0.065 0.000 1.050 157 K CA 0.493 56.761 56.287 -0.032 0.000 0.938 157 K CB -0.056 32.424 32.500 -0.034 0.000 0.718 157 K HN 0.057 nan 8.250 nan 0.000 0.442 158 I N 1.326 121.853 120.570 -0.073 0.000 2.179 158 I HA -0.261 3.913 4.170 0.007 0.000 0.242 158 I C 2.169 178.250 176.117 -0.059 0.000 1.088 158 I CA 1.139 62.391 61.300 -0.080 0.000 1.357 158 I CB -0.238 37.719 38.000 -0.072 0.000 1.051 158 I HN 0.226 nan 8.210 nan 0.000 0.409 159 E N 0.921 121.089 120.200 -0.054 0.000 2.110 159 E HA -0.187 4.167 4.350 0.007 0.000 0.193 159 E C 2.314 178.868 176.600 -0.076 0.000 0.988 159 E CA 1.429 57.793 56.400 -0.059 0.000 0.804 159 E CB -0.302 29.364 29.700 -0.056 0.000 0.745 159 E HN 0.509 nan 8.360 nan 0.000 0.458 160 A N 1.137 123.919 122.820 -0.063 0.000 1.902 160 A HA -0.130 4.194 4.320 0.007 0.000 0.217 160 A C 2.337 179.900 177.584 -0.035 0.000 1.181 160 A CA 1.044 53.036 52.037 -0.074 0.000 0.623 160 A CB -0.599 18.398 19.000 -0.005 0.000 0.818 160 A HN 0.169 nan 8.150 nan 0.000 0.443 161 I N -0.604 119.981 120.570 0.027 0.000 2.252 161 I HA -0.255 3.920 4.170 0.007 0.000 0.245 161 I C 2.381 178.592 176.117 0.157 0.000 1.102 161 I CA 1.511 62.893 61.300 0.136 0.000 1.385 161 I CB -0.267 37.708 38.000 -0.043 0.000 1.064 161 I HN 0.281 nan 8.210 nan 0.000 0.414 162 K N 0.638 121.062 120.400 0.041 0.000 2.209 162 K HA -0.133 4.191 4.320 0.007 0.000 0.204 162 K C 2.222 178.798 176.600 -0.040 0.000 1.048 162 K CA 1.643 57.950 56.287 0.034 0.000 0.940 162 K CB -0.169 32.326 32.500 -0.007 0.000 0.729 162 K HN 0.396 nan 8.250 nan 0.000 0.451 163 S N 0.336 115.938 115.700 -0.164 0.000 2.423 163 S HA -0.145 4.330 4.470 0.007 0.000 0.231 163 S C 1.636 175.998 174.600 -0.397 0.000 1.014 163 S CA 0.828 58.845 58.200 -0.305 0.000 0.965 163 S CB -0.294 62.643 63.200 -0.439 0.000 0.785 163 S HN 0.327 nan 8.310 nan 0.000 0.495 164 H N -0.362 118.609 119.070 -0.165 0.000 2.476 164 H HA 0.349 4.910 4.556 0.007 0.000 0.292 164 H C -0.420 174.551 175.328 -0.595 0.000 1.019 164 H CA 0.343 56.163 56.048 -0.381 0.000 1.330 164 H CB 0.094 29.646 29.762 -0.350 0.000 1.451 164 H HN 0.501 nan 8.280 nan 0.000 0.535 165 F N 2.100 122.155 119.950 0.176 0.000 2.660 165 F HA 0.270 4.801 4.527 0.006 0.000 0.352 165 F C -1.726 174.125 175.800 0.086 0.000 1.257 165 F CA -2.011 56.085 58.000 0.159 0.000 1.200 165 F CB 1.625 40.744 39.000 0.198 0.000 1.473 165 F HN -0.082 nan 8.300 nan 0.000 0.561 166 P HA -0.198 nan 4.420 nan 0.000 0.218 166 P C 0.608 177.960 177.300 0.086 0.000 1.146 166 P CA 1.547 64.694 63.100 0.079 0.000 0.813 166 P CB 0.384 32.102 31.700 0.030 0.000 0.778 167 E N -0.450 119.826 120.200 0.126 0.000 2.465 167 E HA 0.086 4.440 4.350 0.007 0.000 0.191 167 E C 0.378 177.029 176.600 0.086 0.000 1.053 167 E CA -0.423 56.029 56.400 0.086 0.000 0.869 167 E CB 0.238 29.983 29.700 0.076 0.000 0.977 167 E HN 0.008 nan 8.360 nan 0.000 0.483 168 V N 1.624 121.611 119.914 0.122 0.000 2.617 168 V HA -0.090 4.035 4.120 0.007 0.000 0.304 168 V C 0.948 177.054 176.094 0.021 0.000 1.040 168 V CA 0.574 62.923 62.300 0.082 0.000 1.149 168 V CB 0.491 32.373 31.823 0.098 0.000 0.914 168 V HN 0.279 nan 8.190 nan 0.000 0.487 169 L N 5.959 127.182 121.223 0.001 0.000 2.286 169 L HA 0.511 4.855 4.340 0.007 0.000 0.203 169 L C 0.854 177.700 176.870 -0.041 0.000 1.068 169 L CA 0.889 55.704 54.840 -0.041 0.000 0.811 169 L CB -0.082 41.949 42.059 -0.046 0.000 0.989 169 L HN 0.780 nan 8.230 nan 0.000 0.467 170 A N -0.128 122.684 122.820 -0.013 0.000 2.594 170 A HA 0.669 4.993 4.320 0.007 0.000 0.291 170 A C -1.249 176.337 177.584 0.004 0.000 1.105 170 A CA -0.424 51.609 52.037 -0.008 0.000 0.694 170 A CB 1.877 20.884 19.000 0.011 0.000 1.291 170 A HN -0.104 nan 8.150 nan 0.000 0.410 171 V N -1.128 118.786 119.914 0.001 0.000 2.789 171 V HA 0.988 5.112 4.120 0.007 0.000 0.311 171 V C -0.782 175.338 176.094 0.042 0.000 1.073 171 V CA -0.560 61.756 62.300 0.026 0.000 0.921 171 V CB 1.080 32.887 31.823 -0.027 0.000 1.009 171 V HN 1.228 nan 8.190 nan 0.000 0.426 172 E N 3.814 124.064 120.200 0.083 0.000 2.368 172 E HA 0.618 4.973 4.350 0.007 0.000 0.257 172 E C -0.440 176.217 176.600 0.096 0.000 1.022 172 E CA -0.891 55.559 56.400 0.083 0.000 0.886 172 E CB 1.644 31.390 29.700 0.077 0.000 1.740 172 E HN 0.473 nan 8.360 nan 0.000 0.456 173 M N -0.262 119.388 119.600 0.083 0.000 2.347 173 M HA 0.316 4.800 4.480 0.007 0.000 0.324 173 M C -0.192 176.144 176.300 0.059 0.000 1.028 173 M CA 0.319 55.663 55.300 0.073 0.000 0.988 173 M CB 0.564 33.208 32.600 0.074 0.000 1.528 173 M HN 0.489 nan 8.290 nan 0.000 0.550 174 E N -0.693 119.535 120.200 0.048 0.000 2.603 174 E HA 0.205 4.560 4.350 0.007 0.000 0.218 174 E C 1.742 178.342 176.600 -0.000 0.000 0.878 174 E CA 0.419 56.838 56.400 0.032 0.000 1.348 174 E CB -0.057 29.662 29.700 0.030 0.000 1.318 174 E HN 0.317 nan 8.360 nan 0.000 0.673 175 G N 1.671 110.466 108.800 -0.009 0.000 2.672 175 G HA2 -0.363 3.601 3.960 0.007 0.000 0.218 175 G HA3 -0.363 3.601 3.960 0.007 0.000 0.218 175 G C 1.630 176.456 174.900 -0.123 0.000 1.238 175 G CA 1.619 46.693 45.100 -0.044 0.000 0.791 175 G HN 0.374 nan 8.290 nan 0.000 0.606 176 A N 0.612 123.305 122.820 -0.211 0.000 2.067 176 A HA 0.371 4.695 4.320 0.007 0.000 0.219 176 A C 2.746 180.019 177.584 -0.519 0.000 1.158 176 A CA 2.074 53.832 52.037 -0.465 0.000 0.661 176 A CB -0.553 17.939 19.000 -0.847 0.000 0.801 176 A HN 0.890 nan 8.150 nan 0.000 0.452 177 A N 0.180 122.898 122.820 -0.170 0.000 1.873 177 A HA -0.047 4.277 4.320 0.007 0.000 0.215 177 A C 2.068 179.577 177.584 -0.124 0.000 1.186 177 A CA 1.464 53.489 52.037 -0.020 0.000 0.616 177 A CB -0.540 18.505 19.000 0.076 0.000 0.823 177 A HN 0.468 nan 8.150 nan 0.000 0.442 178 I N -0.224 120.283 120.570 -0.105 0.000 2.315 178 I HA -0.245 3.930 4.170 0.007 0.000 0.248 178 I C 2.898 178.932 176.117 -0.138 0.000 1.117 178 I CA 0.967 62.219 61.300 -0.080 0.000 1.404 178 I CB -0.229 37.751 38.000 -0.035 0.000 1.071 178 I HN 0.353 nan 8.210 nan 0.000 0.419 179 A N -0.090 122.587 122.820 -0.237 0.000 1.930 179 A HA -0.256 4.068 4.320 0.007 0.000 0.217 179 A C 2.319 179.573 177.584 -0.551 0.000 1.175 179 A CA 1.571 53.436 52.037 -0.286 0.000 0.627 179 A CB -0.589 18.265 19.000 -0.243 0.000 0.815 179 A HN 0.493 nan 8.150 nan 0.000 0.443 180 Q N -0.508 118.734 119.800 -0.930 0.000 2.046 180 Q HA -0.113 4.232 4.340 0.007 0.000 0.200 180 Q C 2.224 178.084 176.000 -0.232 0.000 0.975 180 Q CA 1.481 56.734 55.803 -0.916 0.000 0.836 180 Q CB -0.319 28.025 28.738 -0.656 0.000 0.896 180 Q HN 0.590 nan 8.270 nan 0.000 0.428 181 A N 0.782 123.510 122.820 -0.153 0.000 1.902 181 A HA -0.121 4.204 4.320 0.007 0.000 0.217 181 A C 2.267 179.849 177.584 -0.003 0.000 1.181 181 A CA 1.692 53.705 52.037 -0.040 0.000 0.623 181 A CB -0.925 18.063 19.000 -0.021 0.000 0.818 181 A HN 0.552 nan 8.150 nan 0.000 0.443 182 A N -0.973 121.842 122.820 -0.009 0.000 1.902 182 A HA -0.184 4.140 4.320 0.007 0.000 0.217 182 A C 2.026 179.657 177.584 0.078 0.000 1.181 182 A CA 2.122 54.184 52.037 0.040 0.000 0.623 182 A CB -0.903 18.126 19.000 0.049 0.000 0.818 182 A HN 0.754 nan 8.150 nan 0.000 0.443 183 H N 0.034 119.104 119.070 0.000 0.000 2.352 183 H HA -0.087 4.473 4.556 0.007 0.000 0.299 183 H C 2.011 177.377 175.328 0.065 0.000 1.097 183 H CA 2.274 58.366 56.048 0.074 0.000 1.311 183 H CB -0.371 29.503 29.762 0.187 0.000 1.377 183 H HN 0.389 nan 8.280 nan 0.000 0.504 184 T N 0.304 114.887 114.554 0.048 0.000 2.881 184 T HA -0.055 4.299 4.350 0.007 0.000 0.270 184 T C 1.674 176.352 174.700 -0.035 0.000 1.068 184 T CA 1.294 63.390 62.100 -0.007 0.000 1.131 184 T CB -0.053 68.836 68.868 0.036 0.000 0.871 184 T HN 0.289 nan 8.240 nan 0.000 0.479 185 L N 0.689 121.902 121.223 -0.016 0.000 2.640 185 L HA 0.326 4.670 4.340 0.007 0.000 0.230 185 L C 0.897 177.757 176.870 -0.017 0.000 1.123 185 L CA -0.101 54.735 54.840 -0.007 0.000 0.900 185 L CB -0.463 41.608 42.059 0.020 0.000 1.146 185 L HN 0.348 nan 8.230 nan 0.000 0.484 186 N N 1.134 119.803 118.700 -0.051 0.000 2.735 186 N HA -0.187 4.557 4.740 0.007 0.000 0.248 186 N C -0.606 174.904 175.510 -0.000 0.000 1.083 186 N CA -0.073 52.947 53.050 -0.049 0.000 0.703 186 N CB -0.546 37.912 38.487 -0.048 0.000 1.005 186 N HN 0.277 nan 8.380 nan 0.000 0.550 187 L N 0.975 122.215 121.223 0.027 0.000 2.329 187 L HA 0.605 4.949 4.340 0.007 0.000 0.279 187 L C -1.828 175.082 176.870 0.067 0.000 1.014 187 L CA -1.783 53.087 54.840 0.050 0.000 0.814 187 L CB 1.488 43.587 42.059 0.067 0.000 1.257 187 L HN -0.012 nan 8.230 nan 0.000 0.424 188 P HA 0.081 nan 4.420 nan 0.000 0.269 188 P C -0.870 176.530 177.300 0.166 0.000 1.209 188 P CA -0.001 63.115 63.100 0.027 0.000 0.776 188 P CB 2.193 33.789 31.700 -0.172 0.000 0.876 189 V N 3.820 123.842 119.914 0.181 0.000 3.078 189 V HA 0.697 4.821 4.120 0.007 0.000 0.311 189 V C -1.351 174.899 176.094 0.260 0.000 1.138 189 V CA -0.958 61.472 62.300 0.217 0.000 1.007 189 V CB 2.323 34.215 31.823 0.116 0.000 1.045 189 V HN 0.492 nan 8.190 nan 0.000 0.432 190 L N 4.389 125.721 121.223 0.181 0.000 2.482 190 L HA 0.816 5.160 4.340 0.007 0.000 0.263 190 L C -1.554 175.319 176.870 0.005 0.000 0.957 190 L CA -0.161 54.731 54.840 0.087 0.000 0.836 190 L CB 2.272 44.334 42.059 0.004 0.000 1.324 190 L HN 0.464 nan 8.230 nan 0.000 0.406 191 V N 5.720 125.625 119.914 -0.016 0.000 2.531 191 V HA 0.605 4.729 4.120 0.007 0.000 0.301 191 V C -0.406 175.665 176.094 -0.038 0.000 1.034 191 V CA -0.364 61.924 62.300 -0.020 0.000 0.865 191 V CB 1.792 33.613 31.823 -0.003 0.000 0.995 191 V HN 0.622 nan 8.190 nan 0.000 0.424 192 I N 5.470 126.016 120.570 -0.040 0.000 2.498 192 I HA 0.683 4.857 4.170 0.007 0.000 0.290 192 I C -0.498 175.617 176.117 -0.004 0.000 1.032 192 I CA -0.708 60.568 61.300 -0.039 0.000 1.073 192 I CB 2.036 39.988 38.000 -0.080 0.000 1.251 192 I HN 0.409 nan 8.210 nan 0.000 0.426 193 R N 3.967 124.478 120.500 0.019 0.000 2.725 193 R HA 0.802 5.146 4.340 0.007 0.000 0.277 193 R C -1.203 175.126 176.300 0.048 0.000 0.987 193 R CA -1.027 55.096 56.100 0.039 0.000 0.901 193 R CB 2.278 32.610 30.300 0.053 0.000 1.207 193 R HN 0.705 nan 8.270 nan 0.000 0.463 194 A N 3.326 126.174 122.820 0.048 0.000 2.324 194 A HA 0.655 4.979 4.320 0.007 0.000 0.330 194 A C -0.087 177.534 177.584 0.062 0.000 1.165 194 A CA -0.730 51.332 52.037 0.043 0.000 0.813 194 A CB 0.844 19.851 19.000 0.011 0.000 1.197 194 A HN 0.510 nan 8.150 nan 0.000 0.484 195 M N 2.791 122.423 119.600 0.053 0.000 2.184 195 M HA 0.135 4.619 4.480 0.007 0.000 0.351 195 M C 1.067 177.405 176.300 0.063 0.000 1.395 195 M CA 0.201 55.539 55.300 0.063 0.000 1.117 195 M CB 0.198 32.823 32.600 0.041 0.000 1.708 195 M HN 0.855 nan 8.290 nan 0.000 0.468 196 S N 1.198 116.995 115.700 0.162 0.000 2.511 196 S HA 0.193 4.668 4.470 0.007 0.000 0.214 196 S C 0.012 174.843 174.600 0.386 0.000 0.997 196 S CA 0.023 58.367 58.200 0.239 0.000 0.908 196 S CB -0.098 63.285 63.200 0.305 0.000 0.803 196 S HN 0.779 nan 8.310 nan 0.000 0.504 197 D N -0.730 119.874 120.400 0.340 0.000 2.738 197 D HA 0.282 4.926 4.640 0.007 0.000 0.308 197 D C -0.934 175.484 176.300 0.198 0.000 1.311 197 D CA -0.881 53.373 54.000 0.423 0.000 0.799 197 D CB -0.139 40.939 40.800 0.464 0.000 1.332 197 D HN -0.166 nan 8.370 nan 0.000 0.441 198 N N -0.280 118.475 118.700 0.092 0.000 2.251 198 N HA 0.329 5.073 4.740 0.007 0.000 0.217 198 N C 0.347 175.817 175.510 -0.065 0.000 1.124 198 N CA 0.672 53.715 53.050 -0.011 0.000 0.843 198 N CB 0.775 39.222 38.487 -0.065 0.000 1.024 198 N HN 0.714 nan 8.380 nan 0.000 0.501 199 A N 0.920 123.685 122.820 -0.091 0.000 2.798 199 A HA -0.286 4.038 4.320 0.007 0.000 0.282 199 A C 0.608 178.104 177.584 -0.147 0.000 1.464 199 A CA 1.395 53.317 52.037 -0.191 0.000 0.844 199 A CB -2.263 16.627 19.000 -0.183 0.000 1.006 199 A HN 0.645 nan 8.150 nan 0.000 0.577 200 N N -2.112 116.528 118.700 -0.101 0.000 2.938 200 N HA 0.465 5.210 4.740 0.007 0.000 0.335 200 N C 0.642 176.150 175.510 -0.004 0.000 1.358 200 N CA 0.052 53.071 53.050 -0.052 0.000 0.812 200 N CB -0.207 38.247 38.487 -0.055 0.000 1.233 200 N HN 0.324 nan 8.380 nan 0.000 0.593 201 H N -1.323 117.716 119.070 -0.051 0.000 2.460 201 H HA -0.055 4.505 4.556 0.007 0.000 0.297 201 H C 0.743 176.069 175.328 -0.003 0.000 1.103 201 H CA 1.926 57.964 56.048 -0.018 0.000 1.292 201 H CB 0.254 30.003 29.762 -0.021 0.000 1.376 201 H HN 0.679 nan 8.280 nan 0.000 0.531 202 E N -0.557 119.598 120.200 -0.076 0.000 2.463 202 E HA 0.233 4.587 4.350 0.007 0.000 0.193 202 E C 1.879 178.455 176.600 -0.039 0.000 1.041 202 E CA 0.516 56.844 56.400 -0.120 0.000 0.879 202 E CB -0.220 29.352 29.700 -0.213 0.000 0.997 202 E HN 0.524 nan 8.360 nan 0.000 0.478 203 A N 1.609 124.448 122.820 0.031 0.000 1.917 203 A HA -0.290 4.034 4.320 0.007 0.000 0.219 203 A C 1.927 179.816 177.584 0.507 0.000 1.182 203 A CA 1.955 54.129 52.037 0.228 0.000 0.633 203 A CB -0.847 18.196 19.000 0.073 0.000 0.819 203 A HN 0.537 nan 8.150 nan 0.000 0.448 204 N N 0.356 119.295 118.700 0.398 0.000 2.166 204 N HA -0.151 4.594 4.740 0.007 0.000 0.186 204 N C 1.509 177.162 175.510 0.238 0.000 1.019 204 N CA 1.815 55.000 53.050 0.226 0.000 0.856 204 N CB -0.525 37.981 38.487 0.032 0.000 0.993 204 N HN 0.393 nan 8.380 nan 0.000 0.426 205 I N 0.454 121.152 120.570 0.213 0.000 2.202 205 I HA -0.126 4.048 4.170 0.007 0.000 0.242 205 I C 2.109 178.422 176.117 0.328 0.000 1.091 205 I CA 0.716 62.144 61.300 0.213 0.000 1.368 205 I CB -1.321 36.796 38.000 0.196 0.000 1.058 205 I HN -0.087 nan 8.210 nan 0.000 0.410 206 F N 0.673 120.727 119.950 0.173 0.000 2.171 206 F HA -0.218 4.313 4.527 0.007 0.000 0.300 206 F C 2.530 178.497 175.800 0.279 0.000 1.090 206 F CA 0.897 59.053 58.000 0.260 0.000 1.293 206 F CB -1.198 38.040 39.000 0.397 0.000 1.013 206 F HN -0.017 nan 8.300 nan 0.000 0.486 207 F N 1.328 121.510 119.950 0.387 0.000 2.102 207 F HA -0.237 4.295 4.527 0.008 0.000 0.298 207 F C 2.238 178.103 175.800 0.108 0.000 1.105 207 F CA 1.889 60.053 58.000 0.274 0.000 1.239 207 F CB -0.550 38.611 39.000 0.268 0.000 0.991 207 F HN -0.120 nan 8.300 nan 0.000 0.474 208 D N 0.089 120.541 120.400 0.085 0.000 2.149 208 D HA -0.205 4.439 4.640 0.007 0.000 0.198 208 D C 2.092 178.252 176.300 -0.233 0.000 0.990 208 D CA 1.587 55.540 54.000 -0.077 0.000 0.839 208 D CB -0.368 40.436 40.800 0.006 0.000 0.948 208 D HN 0.391 nan 8.370 nan 0.000 0.460 209 E N -0.433 119.580 120.200 -0.312 0.000 2.107 209 E HA -0.049 4.305 4.350 0.007 0.000 0.191 209 E C 1.245 177.404 176.600 -0.735 0.000 0.982 209 E CA 0.780 56.809 56.400 -0.618 0.000 0.809 209 E CB -0.141 28.968 29.700 -0.985 0.000 0.756 209 E HN 0.300 nan 8.360 nan 0.000 0.459 210 F N -0.988 118.842 119.950 -0.200 0.000 2.678 210 F HA 0.212 4.742 4.527 0.007 0.000 0.305 210 F C 1.523 177.177 175.800 -0.243 0.000 1.090 210 F CA -0.501 57.381 58.000 -0.197 0.000 1.272 210 F CB 0.239 39.148 39.000 -0.153 0.000 1.060 210 F HN 0.020 nan 8.300 nan 0.000 0.576 211 I N 1.256 121.643 120.570 -0.305 0.000 2.208 211 I HA -0.284 3.890 4.170 0.007 0.000 0.245 211 I C 2.049 178.063 176.117 -0.172 0.000 1.097 211 I CA 1.774 62.827 61.300 -0.412 0.000 1.363 211 I CB -0.342 37.173 38.000 -0.809 0.000 1.051 211 I HN 0.131 nan 8.210 nan 0.000 0.413 212 I N 0.077 120.567 120.570 -0.133 0.000 2.179 212 I HA -0.266 3.908 4.170 0.007 0.000 0.242 212 I C 2.432 178.527 176.117 -0.036 0.000 1.088 212 I CA 1.647 62.906 61.300 -0.068 0.000 1.357 212 I CB -0.477 37.487 38.000 -0.060 0.000 1.051 212 I HN 0.271 nan 8.210 nan 0.000 0.409 213 E N 1.348 121.542 120.200 -0.011 0.000 2.072 213 E HA -0.161 4.193 4.350 0.007 0.000 0.191 213 E C 2.112 178.699 176.600 -0.021 0.000 0.985 213 E CA 1.584 57.984 56.400 0.000 0.000 0.801 213 E CB -0.158 29.578 29.700 0.060 0.000 0.750 213 E HN 0.395 nan 8.360 nan 0.000 0.452 214 A N 0.210 123.028 122.820 -0.002 0.000 1.902 214 A HA -0.047 4.277 4.320 0.007 0.000 0.217 214 A C 2.475 180.050 177.584 -0.015 0.000 1.181 214 A CA 1.806 53.841 52.037 -0.003 0.000 0.623 214 A CB -1.373 17.648 19.000 0.035 0.000 0.818 214 A HN 0.411 nan 8.150 nan 0.000 0.443 215 G N -0.620 108.170 108.800 -0.016 0.000 2.440 215 G HA2 -0.272 3.692 3.960 0.007 0.000 0.218 215 G HA3 -0.272 3.692 3.960 0.007 0.000 0.218 215 G C 1.753 176.628 174.900 -0.042 0.000 1.154 215 G CA 1.143 46.237 45.100 -0.009 0.000 0.767 215 G HN 0.581 nan 8.290 nan 0.000 0.552 216 R N 0.167 120.620 120.500 -0.077 0.000 2.075 216 R HA 0.038 4.382 4.340 0.007 0.000 0.232 216 R C 2.762 178.882 176.300 -0.299 0.000 1.126 216 R CA 1.053 57.036 56.100 -0.195 0.000 0.963 216 R CB -0.218 29.982 30.300 -0.166 0.000 0.858 216 R HN 0.273 nan 8.270 nan 0.000 0.435 217 R N -0.390 120.000 120.500 -0.183 0.000 2.081 217 R HA -0.099 4.246 4.340 0.007 0.000 0.235 217 R C 2.560 178.777 176.300 -0.139 0.000 1.131 217 R CA 1.723 57.724 56.100 -0.164 0.000 0.960 217 R CB -0.426 29.818 30.300 -0.094 0.000 0.856 217 R HN 0.162 nan 8.270 nan 0.000 0.436 218 S N 0.252 115.899 115.700 -0.089 0.000 2.368 218 S HA -0.143 4.331 4.470 0.007 0.000 0.225 218 S C 2.026 176.584 174.600 -0.070 0.000 1.030 218 S CA 1.278 59.443 58.200 -0.057 0.000 0.999 218 S CB -0.152 63.036 63.200 -0.019 0.000 0.844 218 S HN 0.458 nan 8.310 nan 0.000 0.459 219 A N 0.706 123.476 122.820 -0.084 0.000 1.969 219 A HA -0.095 4.229 4.320 0.007 0.000 0.218 219 A C 2.106 179.651 177.584 -0.065 0.000 1.169 219 A CA 1.455 53.479 52.037 -0.022 0.000 0.635 219 A CB -0.633 18.421 19.000 0.089 0.000 0.810 219 A HN 0.706 nan 8.150 nan 0.000 0.445 220 Q N -0.510 119.108 119.800 -0.303 0.000 2.084 220 Q HA -0.107 4.237 4.340 0.007 0.000 0.202 220 Q C 2.094 178.032 176.000 -0.104 0.000 0.978 220 Q CA 1.600 57.236 55.803 -0.278 0.000 0.844 220 Q CB -0.333 28.175 28.738 -0.382 0.000 0.898 220 Q HN 0.495 nan 8.270 nan 0.000 0.426 221 V N 1.031 120.884 119.914 -0.101 0.000 2.427 221 V HA -0.226 3.898 4.120 0.007 0.000 0.248 221 V C 2.113 178.189 176.094 -0.029 0.000 1.051 221 V CA 1.240 63.494 62.300 -0.077 0.000 1.048 221 V CB -0.447 31.320 31.823 -0.094 0.000 0.666 221 V HN 0.305 nan 8.190 nan 0.000 0.456 222 L N -0.197 121.017 121.223 -0.013 0.000 2.056 222 L HA -0.094 4.250 4.340 0.007 0.000 0.207 222 L C 2.165 179.076 176.870 0.068 0.000 1.078 222 L CA 1.835 56.701 54.840 0.043 0.000 0.749 222 L CB -0.775 41.297 42.059 0.022 0.000 0.901 222 L HN 0.282 nan 8.230 nan 0.000 0.433 223 L N 0.032 121.278 121.223 0.039 0.000 2.046 223 L HA -0.089 4.255 4.340 0.007 0.000 0.208 223 L C 2.508 179.365 176.870 -0.021 0.000 1.077 223 L CA 2.125 56.969 54.840 0.008 0.000 0.747 223 L CB -1.137 40.941 42.059 0.033 0.000 0.896 223 L HN 0.288 nan 8.230 nan 0.000 0.432 224 A N -1.012 121.803 122.820 -0.008 0.000 1.933 224 A HA -0.260 4.064 4.320 0.007 0.000 0.218 224 A C 2.249 179.828 177.584 -0.008 0.000 1.175 224 A CA 1.814 53.839 52.037 -0.020 0.000 0.628 224 A CB -1.146 17.835 19.000 -0.032 0.000 0.814 224 A HN 0.567 nan 8.150 nan 0.000 0.444 225 F N 0.733 120.599 119.950 -0.139 0.000 2.102 225 F HA -0.116 4.416 4.527 0.007 0.000 0.298 225 F C 1.844 177.531 175.800 -0.189 0.000 1.105 225 F CA 1.658 59.559 58.000 -0.166 0.000 1.239 225 F CB -0.490 38.394 39.000 -0.194 0.000 0.991 225 F HN 0.134 nan 8.300 nan 0.000 0.474 226 L N 0.188 121.155 121.223 -0.427 0.000 2.131 226 L HA -0.217 4.127 4.340 0.007 0.000 0.210 226 L C 2.392 179.022 176.870 -0.400 0.000 1.092 226 L CA 1.498 55.968 54.840 -0.618 0.000 0.759 226 L CB -0.715 41.123 42.059 -0.367 0.000 0.903 226 L HN 0.105 nan 8.230 nan 0.000 0.435 227 K N -0.103 120.181 120.400 -0.193 0.000 2.211 227 K HA -0.054 4.270 4.320 0.007 0.000 0.203 227 K C 1.981 178.534 176.600 -0.077 0.000 1.050 227 K CA 1.137 57.376 56.287 -0.079 0.000 0.945 227 K CB -0.049 32.421 32.500 -0.049 0.000 0.732 227 K HN 0.287 nan 8.250 nan 0.000 0.451 228 A N 0.544 123.276 122.820 -0.148 0.000 2.169 228 A HA 0.034 4.358 4.320 0.007 0.000 0.210 228 A C 1.828 179.323 177.584 -0.149 0.000 1.168 228 A CA 0.055 52.026 52.037 -0.111 0.000 0.813 228 A CB -0.079 18.875 19.000 -0.077 0.000 0.861 228 A HN 0.149 nan 8.150 nan 0.000 0.481 229 L N 0.537 121.558 121.223 -0.337 0.000 1.989 229 L HA 0.069 4.413 4.340 0.007 0.000 0.211 229 L C 1.134 177.994 176.870 -0.016 0.000 1.071 229 L CA 2.646 57.281 54.840 -0.341 0.000 0.749 229 L CB -1.208 40.388 42.059 -0.773 0.000 0.890 229 L HN 0.821 nan 8.230 nan 0.000 0.431 230 D N 0.000 120.508 120.400 0.181 0.000 6.856 230 D HA 0.000 4.644 4.640 0.007 0.000 0.175 230 D CA 0.000 54.083 54.000 0.139 0.000 0.868 230 D CB 0.000 40.820 40.800 0.034 0.000 0.688 230 D HN 0.000 nan 8.370 nan 0.000 0.683