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 2z8p_1_A DATA FIRST_RESID 25 DATA SEQUENCE EIPSTNKHLK NNFNSLHNQM RKMPVSHFKE ALDVPDYSGM RQSGFFAMSQ DATA SEQUENCE GFQLNNHGYD VFIHARRESP QSQGKFAGDK FHISVLRDMV PQAFQALSGL DATA SEQUENCE LFSEDSPVDK WAVTDMEKVV QQARVSLGAQ FTLYIKPDQE NSQYSASFLH DATA SEQUENCE KTRQFIECLE SRLSENGVIS GQCPESDVHP ENWKYLSYRN ELRSGRDGGE DATA SEQUENCE MQRQALREEP FYRLMTE 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.608 176.600 0.013 0.000 1.382 25 E CA 0.000 56.407 56.400 0.011 0.000 0.976 25 E CB 0.000 29.705 29.700 0.009 0.000 0.812 26 I N 3.366 123.942 120.570 0.009 0.000 2.880 26 I HA 0.038 4.195 4.170 -0.022 0.000 0.296 26 I C -1.839 174.286 176.117 0.014 0.000 1.220 26 I CA -0.825 60.480 61.300 0.008 0.000 1.435 26 I CB -0.125 37.878 38.000 0.004 0.000 1.339 26 I HN 0.256 nan 8.210 nan 0.000 0.583 27 P HA 0.208 nan 4.420 nan 0.000 0.276 27 P C -0.963 176.349 177.300 0.019 0.000 1.244 27 P CA -0.228 62.888 63.100 0.027 0.000 0.801 27 P CB 1.507 33.224 31.700 0.029 0.000 1.006 28 S N -0.885 114.834 115.700 0.032 0.000 2.636 28 S HA 0.253 4.710 4.470 -0.022 0.000 0.266 28 S C 0.985 175.609 174.600 0.040 0.000 1.147 28 S CA -0.448 57.761 58.200 0.015 0.000 0.815 28 S CB 0.121 63.325 63.200 0.008 0.000 1.119 28 S HN 0.297 nan 8.310 nan 0.000 0.470 29 T N 1.642 116.196 114.554 0.001 0.000 2.699 29 T HA -0.138 4.199 4.350 -0.022 0.000 0.268 29 T C 1.637 176.431 174.700 0.158 0.000 1.036 29 T CA 1.975 64.085 62.100 0.016 0.000 1.147 29 T CB -0.837 67.969 68.868 -0.104 0.000 0.862 29 T HN 0.693 nan 8.240 nan 0.000 0.446 30 N N 0.586 119.359 118.700 0.122 0.000 2.216 30 N HA -0.096 4.631 4.740 -0.022 0.000 0.183 30 N C 2.036 177.620 175.510 0.124 0.000 1.017 30 N CA 0.882 54.022 53.050 0.149 0.000 0.861 30 N CB -0.061 38.483 38.487 0.096 0.000 0.986 30 N HN 0.356 nan 8.380 nan 0.000 0.428 31 K N 0.419 120.877 120.400 0.097 0.000 2.063 31 K HA -0.228 4.079 4.320 -0.022 0.000 0.208 31 K C 2.278 178.942 176.600 0.106 0.000 1.048 31 K CA 1.243 57.576 56.287 0.077 0.000 0.928 31 K CB -0.395 32.143 32.500 0.063 0.000 0.713 31 K HN 0.311 nan 8.250 nan 0.000 0.442 32 H N 0.891 120.006 119.070 0.075 0.000 2.353 32 H HA -0.103 4.441 4.556 -0.020 0.000 0.300 32 H C 2.026 177.441 175.328 0.146 0.000 1.090 32 H CA 1.684 57.791 56.048 0.098 0.000 1.327 32 H CB -0.031 29.788 29.762 0.094 0.000 1.383 32 H HN 0.210 nan 8.280 nan 0.000 0.508 33 L N 0.597 121.922 121.223 0.170 0.000 2.046 33 L HA -0.186 4.141 4.340 -0.022 0.000 0.208 33 L C 2.810 179.735 176.870 0.091 0.000 1.077 33 L CA 1.410 56.357 54.840 0.178 0.000 0.747 33 L CB -0.268 41.982 42.059 0.319 0.000 0.896 33 L HN 0.234 nan 8.230 nan 0.000 0.432 34 K N -0.114 120.298 120.400 0.020 0.000 2.057 34 K HA -0.132 4.176 4.320 -0.022 0.000 0.207 34 K C 1.724 178.316 176.600 -0.014 0.000 1.049 34 K CA 1.324 57.570 56.287 -0.068 0.000 0.931 34 K CB -0.229 32.228 32.500 -0.072 0.000 0.714 34 K HN 0.302 nan 8.250 nan 0.000 0.440 35 N N 0.762 119.448 118.700 -0.022 0.000 2.494 35 N HA -0.028 4.699 4.740 -0.022 0.000 0.182 35 N C 0.368 175.862 175.510 -0.027 0.000 1.076 35 N CA 0.636 53.675 53.050 -0.018 0.000 0.908 35 N CB 0.194 38.672 38.487 -0.016 0.000 0.967 35 N HN 0.252 nan 8.380 nan 0.000 0.449 36 N N -0.186 118.472 118.700 -0.070 0.000 2.299 36 N HA 0.033 4.760 4.740 -0.022 0.000 0.246 36 N C 0.609 176.167 175.510 0.080 0.000 1.254 36 N CA -0.259 52.758 53.050 -0.056 0.000 0.879 36 N CB 0.238 38.573 38.487 -0.253 0.000 1.214 36 N HN 0.023 nan 8.380 nan 0.000 0.510 37 F N 2.982 122.904 119.950 -0.046 0.000 2.043 37 F HA -0.157 4.356 4.527 -0.022 0.000 0.297 37 F C 1.928 177.736 175.800 0.013 0.000 1.121 37 F CA 1.725 59.718 58.000 -0.011 0.000 1.199 37 F CB -0.187 38.802 39.000 -0.018 0.000 0.968 37 F HN 0.068 nan 8.300 nan 0.000 0.478 38 N N -0.617 118.088 118.700 0.009 0.000 2.216 38 N HA -0.159 4.568 4.740 -0.022 0.000 0.183 38 N C 2.161 177.661 175.510 -0.017 0.000 1.017 38 N CA 1.302 54.297 53.050 -0.092 0.000 0.861 38 N CB -0.587 37.880 38.487 -0.033 0.000 0.986 38 N HN 0.321 nan 8.380 nan 0.000 0.428 39 S N 1.332 117.040 115.700 0.014 0.000 2.356 39 S HA -0.012 4.445 4.470 -0.022 0.000 0.223 39 S C 2.111 176.724 174.600 0.021 0.000 1.032 39 S CA 0.685 58.897 58.200 0.020 0.000 1.005 39 S CB -0.210 63.008 63.200 0.031 0.000 0.867 39 S HN 0.187 nan 8.310 nan 0.000 0.449 40 L N 0.953 122.197 121.223 0.036 0.000 2.017 40 L HA -0.126 4.201 4.340 -0.022 0.000 0.208 40 L C 2.792 179.660 176.870 -0.003 0.000 1.073 40 L CA 1.928 56.796 54.840 0.048 0.000 0.745 40 L CB -0.936 41.182 42.059 0.098 0.000 0.894 40 L HN 0.526 nan 8.230 nan 0.000 0.432 41 H N 0.747 119.727 119.070 -0.149 0.000 2.352 41 H HA -0.160 4.383 4.556 -0.022 0.000 0.299 41 H C 1.909 177.156 175.328 -0.134 0.000 1.097 41 H CA 1.991 57.923 56.048 -0.194 0.000 1.311 41 H CB 0.165 29.721 29.762 -0.344 0.000 1.377 41 H HN 0.348 nan 8.280 nan 0.000 0.504 42 N N 0.813 119.486 118.700 -0.044 0.000 2.188 42 N HA -0.116 4.611 4.740 -0.022 0.000 0.184 42 N C 2.156 177.596 175.510 -0.118 0.000 1.018 42 N CA 0.887 53.891 53.050 -0.078 0.000 0.858 42 N CB -0.391 38.093 38.487 -0.005 0.000 0.989 42 N HN 0.573 nan 8.380 nan 0.000 0.426 43 Q N 0.136 119.886 119.800 -0.084 0.000 2.079 43 Q HA 0.031 4.358 4.340 -0.022 0.000 0.200 43 Q C 2.050 177.966 176.000 -0.140 0.000 0.974 43 Q CA 1.081 56.835 55.803 -0.081 0.000 0.840 43 Q CB -0.114 28.607 28.738 -0.029 0.000 0.898 43 Q HN 0.387 nan 8.270 nan 0.000 0.430 44 M N 0.529 120.039 119.600 -0.150 0.000 2.117 44 M HA -0.178 4.289 4.480 -0.022 0.000 0.262 44 M C 2.144 178.295 176.300 -0.248 0.000 1.065 44 M CA 1.536 56.729 55.300 -0.178 0.000 1.114 44 M CB -0.318 32.219 32.600 -0.105 0.000 1.361 44 M HN 0.148 nan 8.290 nan 0.000 0.408 45 R N 0.713 121.045 120.500 -0.279 0.000 2.357 45 R HA -0.081 4.246 4.340 -0.022 0.000 0.202 45 R C 1.102 177.290 176.300 -0.187 0.000 1.047 45 R CA 1.068 57.019 56.100 -0.248 0.000 1.034 45 R CB -0.297 29.810 30.300 -0.321 0.000 0.875 45 R HN 0.367 nan 8.270 nan 0.000 0.473 46 K N 0.136 120.420 120.400 -0.194 0.000 2.354 46 K HA 0.221 4.528 4.320 -0.022 0.000 0.194 46 K C 0.369 176.854 176.600 -0.192 0.000 1.045 46 K CA -0.013 56.181 56.287 -0.155 0.000 1.026 46 K CB 0.353 32.783 32.500 -0.118 0.000 0.866 46 K HN 0.132 nan 8.250 nan 0.000 0.530 47 M N 2.689 122.093 119.600 -0.326 0.000 2.240 47 M HA 0.133 4.600 4.480 -0.022 0.000 0.333 47 M C -2.011 174.103 176.300 -0.309 0.000 1.110 47 M CA -1.702 53.353 55.300 -0.410 0.000 1.173 47 M CB -0.001 32.125 32.600 -0.789 0.000 1.458 47 M HN -0.102 nan 8.290 nan 0.000 0.458 48 P HA 0.136 nan 4.420 nan 0.000 0.274 48 P C -0.529 176.780 177.300 0.014 0.000 1.246 48 P CA -0.483 62.579 63.100 -0.063 0.000 0.795 48 P CB 0.591 32.266 31.700 -0.042 0.000 1.006 49 V N 1.528 121.413 119.914 -0.048 0.000 2.720 49 V HA -0.066 4.041 4.120 -0.022 0.000 0.307 49 V C 0.960 176.854 176.094 -0.333 0.000 1.071 49 V CA 0.899 63.111 62.300 -0.147 0.000 1.199 49 V CB 0.151 31.834 31.823 -0.234 0.000 0.900 49 V HN 0.622 nan 8.190 nan 0.000 0.494 50 S N 4.866 120.350 115.700 -0.360 0.000 2.584 50 S HA 0.424 4.882 4.470 -0.022 0.000 0.273 50 S C -0.416 173.683 174.600 -0.835 0.000 1.311 50 S CA -0.509 57.367 58.200 -0.541 0.000 1.034 50 S CB 0.322 63.185 63.200 -0.560 0.000 0.939 50 S HN 0.750 nan 8.310 nan 0.000 0.513 51 H N 1.253 119.948 119.070 -0.624 0.000 2.529 51 H HA 0.396 4.939 4.556 -0.022 0.000 0.348 51 H C -1.325 173.608 175.328 -0.658 0.000 1.079 51 H CA -0.542 55.211 56.048 -0.491 0.000 1.198 51 H CB 0.938 30.576 29.762 -0.207 0.000 1.521 51 H HN 0.458 nan 8.280 nan 0.000 0.514 52 F N 1.665 121.720 119.950 0.174 0.000 2.460 52 F HA 0.243 4.756 4.527 -0.022 0.000 0.341 52 F C 0.707 176.575 175.800 0.113 0.000 1.130 52 F CA -0.911 57.173 58.000 0.142 0.000 0.962 52 F CB 1.591 40.694 39.000 0.172 0.000 1.171 52 F HN 0.210 nan 8.300 nan 0.000 0.436 53 K N 4.206 124.743 120.400 0.230 0.000 2.338 53 K HA 0.165 4.472 4.320 -0.022 0.000 0.290 53 K C -0.214 176.492 176.600 0.176 0.000 1.069 53 K CA -0.143 56.235 56.287 0.152 0.000 0.941 53 K CB 0.417 32.982 32.500 0.109 0.000 1.023 53 K HN 0.676 nan 8.250 nan 0.000 0.477 54 E N 2.052 122.338 120.200 0.143 0.000 2.366 54 E HA 0.162 4.499 4.350 -0.022 0.000 0.266 54 E C -0.457 176.209 176.600 0.109 0.000 1.051 54 E CA -0.547 55.928 56.400 0.125 0.000 0.884 54 E CB 1.166 30.910 29.700 0.073 0.000 1.006 54 E HN 0.660 nan 8.360 nan 0.000 0.417 55 A N 2.870 125.767 122.820 0.127 0.000 2.316 55 A HA 0.295 4.602 4.320 -0.022 0.000 0.284 55 A C 0.438 178.062 177.584 0.066 0.000 1.115 55 A CA -0.344 51.761 52.037 0.114 0.000 0.812 55 A CB 0.400 19.502 19.000 0.171 0.000 1.064 55 A HN 0.735 nan 8.150 nan 0.000 0.489 56 L N 0.220 121.468 121.223 0.041 0.000 2.500 56 L HA 0.127 4.454 4.340 -0.022 0.000 0.219 56 L C 0.508 177.377 176.870 -0.001 0.000 1.057 56 L CA 0.299 55.151 54.840 0.019 0.000 0.854 56 L CB 0.159 42.230 42.059 0.019 0.000 1.078 56 L HN 0.807 nan 8.230 nan 0.000 0.480 57 D N 1.640 122.034 120.400 -0.009 0.000 2.551 57 D HA 0.243 4.870 4.640 -0.022 0.000 0.223 57 D C -0.420 175.817 176.300 -0.105 0.000 1.144 57 D CA 0.115 54.094 54.000 -0.035 0.000 1.025 57 D CB 0.080 40.869 40.800 -0.018 0.000 1.085 57 D HN -0.010 nan 8.370 nan 0.000 0.506 58 V N 0.477 120.316 119.914 -0.126 0.000 3.130 58 V HA 0.768 4.875 4.120 -0.022 0.000 0.310 58 V C -2.471 173.554 176.094 -0.114 0.000 1.158 58 V CA -1.782 60.350 62.300 -0.280 0.000 1.029 58 V CB 1.509 33.135 31.823 -0.328 0.000 1.057 58 V HN 0.121 nan 8.190 nan 0.000 0.436 59 P HA 0.411 nan 4.420 nan 0.000 0.276 59 P C -1.266 176.194 177.300 0.265 0.000 1.252 59 P CA 0.003 63.140 63.100 0.063 0.000 0.802 59 P CB 0.869 32.594 31.700 0.042 0.000 1.035 60 D N -0.717 119.813 120.400 0.217 0.000 2.539 60 D HA 0.007 4.634 4.640 -0.022 0.000 0.276 60 D C 1.158 177.603 176.300 0.242 0.000 1.206 60 D CA -0.542 53.661 54.000 0.339 0.000 1.081 60 D CB -0.399 40.526 40.800 0.208 0.000 1.142 60 D HN 0.309 nan 8.370 nan 0.000 0.595 61 Y N -0.151 120.206 120.300 0.095 0.000 2.181 61 Y HA -0.196 4.341 4.550 -0.023 0.000 0.288 61 Y C 2.623 178.410 175.900 -0.188 0.000 1.146 61 Y CA 2.173 60.108 58.100 -0.274 0.000 1.164 61 Y CB -0.500 37.890 38.460 -0.118 0.000 0.982 61 Y HN 0.373 nan 8.280 nan 0.000 0.515 62 S N -0.425 115.193 115.700 -0.137 0.000 2.368 62 S HA -0.151 4.306 4.470 -0.022 0.000 0.225 62 S C 2.333 176.810 174.600 -0.205 0.000 1.030 62 S CA 1.503 59.591 58.200 -0.186 0.000 0.999 62 S CB -1.128 62.045 63.200 -0.045 0.000 0.844 62 S HN 0.688 nan 8.310 nan 0.000 0.459 63 G N 1.431 110.158 108.800 -0.122 0.000 2.422 63 G HA2 -0.170 3.777 3.960 -0.022 0.000 0.218 63 G HA3 -0.170 3.777 3.960 -0.022 0.000 0.218 63 G C 1.504 176.316 174.900 -0.146 0.000 1.146 63 G CA 0.936 45.978 45.100 -0.095 0.000 0.769 63 G HN 0.406 nan 8.290 nan 0.000 0.547 64 M N 0.335 119.796 119.600 -0.231 0.000 2.108 64 M HA -0.017 4.450 4.480 -0.022 0.000 0.261 64 M C 2.595 178.712 176.300 -0.304 0.000 1.066 64 M CA 1.184 56.323 55.300 -0.268 0.000 1.107 64 M CB -0.766 31.524 32.600 -0.517 0.000 1.356 64 M HN 0.217 nan 8.290 nan 0.000 0.406 65 R N -0.241 119.994 120.500 -0.442 0.000 2.237 65 R HA -0.102 4.225 4.340 -0.022 0.000 0.219 65 R C 1.669 177.856 176.300 -0.188 0.000 1.080 65 R CA 0.635 56.525 56.100 -0.351 0.000 0.995 65 R CB -0.037 30.004 30.300 -0.431 0.000 0.875 65 R HN 0.471 nan 8.270 nan 0.000 0.462 66 Q N -0.360 119.347 119.800 -0.155 0.000 2.360 66 Q HA 0.126 4.453 4.340 -0.022 0.000 0.202 66 Q C 1.562 177.527 176.000 -0.058 0.000 0.915 66 Q CA 0.315 56.066 55.803 -0.087 0.000 0.943 66 Q CB 0.644 29.336 28.738 -0.076 0.000 1.064 66 Q HN 0.161 nan 8.270 nan 0.000 0.511 67 S N 0.514 116.172 115.700 -0.070 0.000 2.374 67 S HA -0.128 4.329 4.470 -0.022 0.000 0.227 67 S C 1.398 176.001 174.600 0.005 0.000 1.037 67 S CA 1.101 59.271 58.200 -0.050 0.000 1.024 67 S CB -0.479 62.693 63.200 -0.047 0.000 0.861 67 S HN 0.706 nan 8.310 nan 0.000 0.456 68 G N 1.008 109.829 108.800 0.036 0.000 2.596 68 G HA2 -0.382 3.565 3.960 -0.022 0.000 0.295 68 G HA3 -0.382 3.565 3.960 -0.022 0.000 0.295 68 G C 0.536 175.523 174.900 0.143 0.000 1.240 68 G CA 0.509 45.675 45.100 0.109 0.000 0.985 68 G HN 0.357 nan 8.290 nan 0.000 0.555 69 F N 0.160 120.095 119.950 -0.027 0.000 2.095 69 F HA 0.350 4.867 4.527 -0.016 0.000 0.298 69 F C 1.061 176.917 175.800 0.094 0.000 1.104 69 F CA 2.783 60.703 58.000 -0.133 0.000 1.232 69 F CB 0.004 38.899 39.000 -0.175 0.000 0.987 69 F HN 0.609 nan 8.300 nan 0.000 0.475 70 F N -0.723 119.323 119.950 0.159 0.000 2.654 70 F HA 0.571 5.083 4.527 -0.025 0.000 0.314 70 F C -1.226 174.624 175.800 0.084 0.000 1.116 70 F CA -0.708 57.353 58.000 0.103 0.000 1.017 70 F CB 0.516 39.607 39.000 0.151 0.000 1.285 70 F HN -0.030 nan 8.300 nan 0.000 0.448 71 A N 5.980 128.191 122.820 -1.014 0.000 2.609 71 A HA 0.934 5.241 4.320 -0.022 0.000 0.291 71 A C -1.964 175.120 177.584 -0.833 0.000 1.096 71 A CA -0.804 50.714 52.037 -0.865 0.000 0.684 71 A CB 2.100 20.906 19.000 -0.324 0.000 1.282 71 A HN 0.673 nan 8.150 nan 0.000 0.412 72 M N 0.977 120.298 119.600 -0.466 0.000 2.433 72 M HA 0.640 5.107 4.480 -0.022 0.000 0.290 72 M C -0.796 175.480 176.300 -0.040 0.000 1.173 72 M CA -0.304 54.904 55.300 -0.153 0.000 0.905 72 M CB 1.698 34.272 32.600 -0.044 0.000 1.692 72 M HN 0.876 nan 8.290 nan 0.000 0.462 73 S N 2.523 118.274 115.700 0.086 0.000 2.652 73 S HA 0.364 4.821 4.470 -0.022 0.000 0.273 73 S C -0.667 174.085 174.600 0.254 0.000 1.172 73 S CA -0.253 57.959 58.200 0.021 0.000 1.009 73 S CB 0.643 63.668 63.200 -0.292 0.000 1.094 73 S HN 0.693 nan 8.310 nan 0.000 0.471 74 Q N 2.312 122.236 119.800 0.207 0.000 2.457 74 Q HA -0.225 4.102 4.340 -0.022 0.000 0.283 74 Q C 0.983 177.198 176.000 0.359 0.000 1.234 74 Q CA 1.488 57.481 55.803 0.317 0.000 0.877 74 Q CB -2.146 26.867 28.738 0.458 0.000 1.250 74 Q HN 1.921 nan 8.270 nan 0.000 0.481 75 G N -1.385 107.554 108.800 0.231 0.000 2.205 75 G HA2 -0.341 3.606 3.960 -0.022 0.000 0.261 75 G HA3 -0.341 3.606 3.960 -0.022 0.000 0.261 75 G C -0.131 174.806 174.900 0.063 0.000 0.980 75 G CA 0.228 45.394 45.100 0.111 0.000 0.632 75 G HN 0.311 nan 8.290 nan 0.000 0.533 76 F N 2.151 122.223 119.950 0.203 0.000 2.411 76 F HA 0.458 4.972 4.527 -0.022 0.000 0.355 76 F C 1.045 176.918 175.800 0.121 0.000 1.117 76 F CA -0.350 57.753 58.000 0.172 0.000 1.139 76 F CB 1.166 40.326 39.000 0.265 0.000 1.120 76 F HN 0.016 nan 8.300 nan 0.000 0.493 77 Q N 4.627 124.556 119.800 0.216 0.000 2.296 77 Q HA 0.379 4.706 4.340 -0.022 0.000 0.262 77 Q C -0.751 175.329 176.000 0.133 0.000 0.981 77 Q CA -0.113 55.804 55.803 0.191 0.000 0.905 77 Q CB 1.185 30.046 28.738 0.205 0.000 1.186 77 Q HN 0.595 nan 8.270 nan 0.000 0.399 78 L N 3.552 124.809 121.223 0.057 0.000 2.334 78 L HA 0.582 4.909 4.340 -0.022 0.000 0.273 78 L C -0.028 176.863 176.870 0.036 0.000 1.013 78 L CA -0.857 53.999 54.840 0.026 0.000 0.816 78 L CB 1.542 43.605 42.059 0.006 0.000 1.278 78 L HN 0.686 nan 8.230 nan 0.000 0.431 79 N N 1.460 120.205 118.700 0.075 0.000 2.446 79 N HA 0.127 4.854 4.740 -0.022 0.000 0.272 79 N C -1.820 173.770 175.510 0.133 0.000 1.127 79 N CA -0.650 52.464 53.050 0.107 0.000 0.896 79 N CB 2.197 40.763 38.487 0.132 0.000 1.658 79 N HN 0.769 nan 8.380 nan 0.000 0.483 80 N N 0.967 119.731 118.700 0.107 0.000 2.610 80 N HA 0.021 4.748 4.740 -0.022 0.000 0.307 80 N C -0.059 175.530 175.510 0.132 0.000 1.813 80 N CA -0.255 52.834 53.050 0.065 0.000 0.901 80 N CB 0.268 38.743 38.487 -0.019 0.000 1.354 80 N HN 0.605 nan 8.380 nan 0.000 0.491 81 H N -0.153 118.958 119.070 0.068 0.000 2.547 81 H HA 0.113 4.655 4.556 -0.024 0.000 0.272 81 H C 1.044 176.438 175.328 0.109 0.000 0.989 81 H CA 1.170 57.271 56.048 0.088 0.000 1.214 81 H CB 0.556 30.333 29.762 0.026 0.000 1.389 81 H HN 0.592 nan 8.280 nan 0.000 0.577 82 G N -0.527 108.284 108.800 0.017 0.000 2.204 82 G HA2 -0.272 3.675 3.960 -0.022 0.000 0.153 82 G HA3 -0.272 3.675 3.960 -0.022 0.000 0.153 82 G C 0.239 175.041 174.900 -0.164 0.000 1.295 82 G CA 0.144 45.200 45.100 -0.074 0.000 1.257 82 G HN 0.471 nan 8.290 nan 0.000 0.495 83 Y N 0.313 120.559 120.300 -0.090 0.000 2.656 83 Y HA -0.401 4.137 4.550 -0.020 0.000 0.492 83 Y C 0.754 176.659 175.900 0.007 0.000 0.924 83 Y CA 3.189 61.262 58.100 -0.044 0.000 3.303 83 Y CB -2.343 36.088 38.460 -0.048 0.000 0.858 83 Y HN 1.244 nan 8.280 nan 0.000 0.569 84 D N 1.448 121.607 120.400 -0.402 0.000 2.487 84 D HA 0.455 5.082 4.640 -0.022 0.000 0.262 84 D C 0.845 176.938 176.300 -0.345 0.000 1.130 84 D CA -0.173 53.704 54.000 -0.206 0.000 1.038 84 D CB 1.193 42.054 40.800 0.101 0.000 1.142 84 D HN 0.776 nan 8.370 nan 0.000 0.575 85 V N -2.842 116.731 119.914 -0.569 0.000 3.499 85 V HA 0.369 4.476 4.120 -0.022 0.000 0.308 85 V C -0.535 175.094 176.094 -0.775 0.000 1.319 85 V CA -0.135 61.770 62.300 -0.659 0.000 1.194 85 V CB -1.865 29.553 31.823 -0.675 0.000 1.072 85 V HN 0.320 nan 8.190 nan 0.000 0.426 86 F N -0.345 119.470 119.950 -0.225 0.000 2.541 86 F HA 0.736 5.252 4.527 -0.017 0.000 0.331 86 F C 0.028 175.560 175.800 -0.447 0.000 1.057 86 F CA -1.467 56.331 58.000 -0.337 0.000 0.975 86 F CB 1.480 40.209 39.000 -0.452 0.000 1.246 86 F HN -0.193 nan 8.300 nan 0.000 0.484 87 I N 2.088 122.553 120.570 -0.175 0.000 2.336 87 I HA 0.261 4.418 4.170 -0.022 0.000 0.292 87 I C -0.305 175.634 176.117 -0.296 0.000 0.991 87 I CA -0.418 60.779 61.300 -0.171 0.000 1.227 87 I CB 0.673 38.598 38.000 -0.125 0.000 1.366 87 I HN 0.460 nan 8.210 nan 0.000 0.466 88 H N 4.913 123.969 119.070 -0.022 0.000 2.499 88 H HA 0.751 5.297 4.556 -0.017 0.000 0.340 88 H C -0.589 174.611 175.328 -0.214 0.000 1.148 88 H CA -0.896 55.107 56.048 -0.075 0.000 1.215 88 H CB 2.050 31.819 29.762 0.011 0.000 1.529 88 H HN 0.653 nan 8.280 nan 0.000 0.510 89 A N 3.109 125.733 122.820 -0.326 0.000 2.359 89 A HA 0.552 4.859 4.320 -0.022 0.000 0.303 89 A C -0.352 177.130 177.584 -0.171 0.000 1.066 89 A CA -0.693 51.049 52.037 -0.490 0.000 0.730 89 A CB 1.349 19.354 19.000 -1.659 0.000 1.211 89 A HN 0.771 nan 8.150 nan 0.000 0.439 90 R N 1.982 122.533 120.500 0.084 0.000 2.510 90 R HA 0.450 4.777 4.340 -0.022 0.000 0.287 90 R C -0.920 175.359 176.300 -0.035 0.000 1.084 90 R CA -0.521 55.621 56.100 0.071 0.000 0.934 90 R CB 1.403 31.706 30.300 0.005 0.000 1.201 90 R HN 0.875 nan 8.270 nan 0.000 0.431 91 R N 2.488 122.811 120.500 -0.295 0.000 2.428 91 R HA 0.142 4.469 4.340 -0.022 0.000 0.294 91 R C -0.573 175.598 176.300 -0.215 0.000 1.000 91 R CA -0.478 55.329 56.100 -0.487 0.000 0.960 91 R CB 1.233 30.876 30.300 -1.095 0.000 1.076 91 R HN 0.692 nan 8.270 nan 0.000 0.475 92 E N 1.919 122.035 120.200 -0.140 0.000 2.502 92 E HA -0.034 4.303 4.350 -0.022 0.000 0.261 92 E C -0.916 175.641 176.600 -0.071 0.000 0.974 92 E CA 0.250 56.603 56.400 -0.079 0.000 0.936 92 E CB 0.654 30.324 29.700 -0.049 0.000 0.926 92 E HN 0.483 nan 8.360 nan 0.000 0.459 93 S N 4.991 120.661 115.700 -0.050 0.000 2.565 93 S HA 0.237 4.694 4.470 -0.022 0.000 0.276 93 S C -2.212 172.371 174.600 -0.030 0.000 1.326 93 S CA -1.129 57.050 58.200 -0.035 0.000 1.045 93 S CB 1.054 64.235 63.200 -0.031 0.000 0.918 93 S HN 0.495 nan 8.310 nan 0.000 0.505 94 P HA 0.230 nan 4.420 nan 0.000 0.272 94 P C 0.400 177.685 177.300 -0.025 0.000 1.223 94 P CA -0.335 62.754 63.100 -0.019 0.000 0.784 94 P CB 0.507 32.200 31.700 -0.012 0.000 0.923 95 Q N 1.388 121.176 119.800 -0.020 0.000 2.224 95 Q HA -0.128 4.199 4.340 -0.022 0.000 0.203 95 Q C 1.578 177.561 176.000 -0.028 0.000 0.970 95 Q CA 1.832 57.621 55.803 -0.023 0.000 0.865 95 Q CB -0.506 28.222 28.738 -0.017 0.000 0.922 95 Q HN 0.526 nan 8.270 nan 0.000 0.445 96 S N -1.224 114.460 115.700 -0.027 0.000 2.562 96 S HA -0.011 4.446 4.470 -0.022 0.000 0.221 96 S C 0.765 175.331 174.600 -0.056 0.000 0.975 96 S CA -0.271 57.908 58.200 -0.034 0.000 0.918 96 S CB -0.015 63.171 63.200 -0.022 0.000 0.772 96 S HN 0.399 nan 8.310 nan 0.000 0.531 97 Q N 0.835 120.599 119.800 -0.061 0.000 2.354 97 Q HA 0.521 4.848 4.340 -0.022 0.000 0.244 97 Q C 0.524 176.467 176.000 -0.094 0.000 0.969 97 Q CA -0.222 55.526 55.803 -0.092 0.000 0.885 97 Q CB 0.798 29.492 28.738 -0.074 0.000 1.241 97 Q HN 0.464 nan 8.270 nan 0.000 0.461 98 G N 1.872 110.592 108.800 -0.132 0.000 2.532 98 G HA2 0.293 4.240 3.960 -0.022 0.000 0.291 98 G HA3 0.293 4.240 3.960 -0.022 0.000 0.291 98 G C -1.004 173.846 174.900 -0.083 0.000 1.349 98 G CA -0.626 44.399 45.100 -0.125 0.000 1.038 98 G HN 0.591 nan 8.290 nan 0.000 0.518 99 K N -0.424 119.931 120.400 -0.076 0.000 2.143 99 K HA 0.245 4.552 4.320 -0.022 0.000 0.272 99 K C -0.645 175.967 176.600 0.019 0.000 1.001 99 K CA -0.526 55.751 56.287 -0.016 0.000 0.915 99 K CB 1.665 34.152 32.500 -0.022 0.000 1.047 99 K HN 0.296 nan 8.250 nan 0.000 0.458 100 F N 2.146 122.056 119.950 -0.066 0.000 2.604 100 F HA -0.086 4.410 4.527 -0.052 0.000 0.393 100 F C 0.627 176.402 175.800 -0.042 0.000 1.043 100 F CA 0.126 58.102 58.000 -0.039 0.000 1.227 100 F CB 0.322 39.307 39.000 -0.024 0.000 1.016 100 F HN 0.658 nan 8.300 nan 0.000 0.556 101 A N 4.499 126.941 122.820 -0.630 0.000 2.535 101 A HA 0.509 4.816 4.320 -0.022 0.000 0.273 101 A C 1.478 178.610 177.584 -0.753 0.000 1.267 101 A CA 0.348 52.059 52.037 -0.542 0.000 0.940 101 A CB -0.815 18.015 19.000 -0.284 0.000 1.101 101 A HN 1.832 nan 8.150 nan 0.000 0.521 102 G N -0.316 107.471 108.800 -1.689 0.000 2.241 102 G HA2 -0.213 3.734 3.960 -0.022 0.000 0.244 102 G HA3 -0.213 3.734 3.960 -0.022 0.000 0.244 102 G C -0.207 174.387 174.900 -0.510 0.000 0.998 102 G CA 0.096 44.562 45.100 -1.055 0.000 0.621 102 G HN 0.487 nan 8.290 nan 0.000 0.519 103 D N 1.993 122.128 120.400 -0.442 0.000 2.383 103 D HA 0.481 5.108 4.640 -0.022 0.000 0.252 103 D C 0.691 176.949 176.300 -0.071 0.000 1.166 103 D CA 1.022 54.849 54.000 -0.290 0.000 0.879 103 D CB 0.999 41.341 40.800 -0.762 0.000 1.164 103 D HN 0.839 nan 8.370 nan 0.000 0.462 104 K N 0.516 120.775 120.400 -0.235 0.000 2.579 104 K HA 0.568 4.875 4.320 -0.022 0.000 0.284 104 K C -1.533 174.800 176.600 -0.445 0.000 0.990 104 K CA -0.866 55.281 56.287 -0.234 0.000 0.880 104 K CB 1.184 33.599 32.500 -0.142 0.000 1.488 104 K HN 0.109 nan 8.250 nan 0.000 0.425 105 F N 0.073 119.981 119.950 -0.069 0.000 2.579 105 F HA 0.463 4.978 4.527 -0.020 0.000 0.324 105 F C -0.034 175.607 175.800 -0.266 0.000 1.058 105 F CA -0.716 57.256 58.000 -0.047 0.000 0.944 105 F CB 2.074 41.095 39.000 0.035 0.000 1.245 105 F HN 0.535 nan 8.300 nan 0.000 0.477 106 H N 0.786 120.017 119.070 0.268 0.000 2.670 106 H HA 0.693 5.237 4.556 -0.021 0.000 0.361 106 H C -0.962 174.446 175.328 0.135 0.000 1.169 106 H CA -0.809 55.337 56.048 0.163 0.000 1.198 106 H CB 2.157 32.002 29.762 0.137 0.000 1.700 106 H HN 0.351 nan 8.280 nan 0.000 0.542 107 I N 1.435 122.166 120.570 0.269 0.000 2.436 107 I HA 0.270 4.427 4.170 -0.022 0.000 0.289 107 I C -0.626 175.621 176.117 0.218 0.000 1.010 107 I CA -0.434 60.928 61.300 0.103 0.000 1.098 107 I CB 1.828 39.701 38.000 -0.212 0.000 1.266 107 I HN 0.447 nan 8.210 nan 0.000 0.434 108 S N 5.646 121.446 115.700 0.167 0.000 2.498 108 S HA 0.688 5.145 4.470 -0.022 0.000 0.317 108 S C -0.266 174.451 174.600 0.194 0.000 1.090 108 S CA -0.662 57.637 58.200 0.165 0.000 1.089 108 S CB 1.810 65.069 63.200 0.098 0.000 0.997 108 S HN 0.464 nan 8.310 nan 0.000 0.470 109 V N 1.115 121.137 119.914 0.179 0.000 3.126 109 V HA 0.716 4.823 4.120 -0.022 0.000 0.314 109 V C -0.356 175.803 176.094 0.108 0.000 1.138 109 V CA -1.455 60.948 62.300 0.170 0.000 1.034 109 V CB 1.190 33.078 31.823 0.109 0.000 1.075 109 V HN 0.631 nan 8.190 nan 0.000 0.442 110 L N 2.033 123.309 121.223 0.089 0.000 2.540 110 L HA 0.281 4.608 4.340 -0.022 0.000 0.276 110 L C 1.969 178.859 176.870 0.033 0.000 1.212 110 L CA 0.886 55.756 54.840 0.051 0.000 0.893 110 L CB -0.120 41.964 42.059 0.042 0.000 1.138 110 L HN 0.909 nan 8.230 nan 0.000 0.491 111 R N 2.635 123.148 120.500 0.021 0.000 2.134 111 R HA -0.240 4.087 4.340 -0.022 0.000 0.248 111 R C 1.462 177.753 176.300 -0.015 0.000 1.143 111 R CA 2.283 58.384 56.100 0.002 0.000 0.957 111 R CB -0.294 30.006 30.300 0.000 0.000 0.867 111 R HN 0.952 nan 8.270 nan 0.000 0.441 112 D N 0.074 120.471 120.400 -0.006 0.000 2.265 112 D HA -0.155 4.473 4.640 -0.022 0.000 0.208 112 D C 1.199 177.488 176.300 -0.018 0.000 0.977 112 D CA 1.105 55.099 54.000 -0.010 0.000 0.871 112 D CB 0.094 40.894 40.800 0.000 0.000 0.925 112 D HN 0.392 nan 8.370 nan 0.000 0.485 113 M N -0.320 119.272 119.600 -0.013 0.000 2.475 113 M HA 0.042 4.509 4.480 -0.022 0.000 0.261 113 M C 1.682 177.962 176.300 -0.034 0.000 1.177 113 M CA -0.267 55.023 55.300 -0.017 0.000 0.979 113 M CB 1.306 33.906 32.600 -0.000 0.000 1.482 113 M HN -0.193 nan 8.290 nan 0.000 0.484 114 V N 2.220 122.084 119.914 -0.083 0.000 2.287 114 V HA -0.171 3.936 4.120 -0.022 0.000 0.248 114 V C -0.335 175.606 176.094 -0.255 0.000 1.053 114 V CA 2.137 64.346 62.300 -0.153 0.000 1.027 114 V CB -1.649 29.983 31.823 -0.318 0.000 0.646 114 V HN 0.331 nan 8.190 nan 0.000 0.447 115 P HA -0.197 nan 4.420 nan 0.000 0.215 115 P C 1.434 178.776 177.300 0.071 0.000 1.153 115 P CA 1.528 64.525 63.100 -0.171 0.000 0.853 115 P CB -0.017 31.688 31.700 0.008 0.000 0.788 116 Q N 0.078 119.896 119.800 0.030 0.000 2.119 116 Q HA -0.031 4.296 4.340 -0.022 0.000 0.201 116 Q C 2.469 178.479 176.000 0.016 0.000 0.972 116 Q CA 1.869 57.693 55.803 0.035 0.000 0.847 116 Q CB -1.111 27.628 28.738 0.002 0.000 0.903 116 Q HN 0.214 nan 8.270 nan 0.000 0.433 117 A N 0.189 123.016 122.820 0.011 0.000 1.898 117 A HA -0.172 4.135 4.320 -0.022 0.000 0.216 117 A C 1.922 179.510 177.584 0.007 0.000 1.181 117 A CA 1.144 53.151 52.037 -0.050 0.000 0.620 117 A CB -0.820 18.166 19.000 -0.022 0.000 0.819 117 A HN 0.445 nan 8.150 nan 0.000 0.442 118 F N 0.606 120.626 119.950 0.117 0.000 2.069 118 F HA -0.250 4.263 4.527 -0.024 0.000 0.298 118 F C 2.502 178.360 175.800 0.097 0.000 1.113 118 F CA 2.429 60.561 58.000 0.220 0.000 1.214 118 F CB -0.480 38.686 39.000 0.277 0.000 0.978 118 F HN 0.393 nan 8.300 nan 0.000 0.474 119 Q N 0.227 120.132 119.800 0.174 0.000 2.061 119 Q HA -0.233 4.094 4.340 -0.022 0.000 0.204 119 Q C 2.294 178.223 176.000 -0.118 0.000 0.984 119 Q CA 1.872 57.710 55.803 0.058 0.000 0.846 119 Q CB -0.470 28.348 28.738 0.134 0.000 0.902 119 Q HN 0.523 nan 8.270 nan 0.000 0.421 120 A N 0.509 123.247 122.820 -0.136 0.000 1.940 120 A HA -0.143 4.164 4.320 -0.022 0.000 0.219 120 A C 1.905 179.315 177.584 -0.290 0.000 1.176 120 A CA 1.341 53.263 52.037 -0.192 0.000 0.631 120 A CB -0.525 18.352 19.000 -0.205 0.000 0.814 120 A HN 0.476 nan 8.150 nan 0.000 0.446 121 L N 0.456 121.435 121.223 -0.407 0.000 2.558 121 L HA -0.035 4.292 4.340 -0.022 0.000 0.225 121 L C 2.653 179.204 176.870 -0.532 0.000 1.128 121 L CA 0.784 55.308 54.840 -0.526 0.000 0.868 121 L CB -0.334 41.309 42.059 -0.693 0.000 1.006 121 L HN 0.569 nan 8.230 nan 0.000 0.454 122 S N 0.442 115.837 115.700 -0.509 0.000 2.370 122 S HA -0.177 4.280 4.470 -0.022 0.000 0.226 122 S C 2.117 176.685 174.600 -0.054 0.000 1.033 122 S CA 1.286 59.280 58.200 -0.343 0.000 1.011 122 S CB -1.069 62.008 63.200 -0.206 0.000 0.852 122 S HN 0.434 nan 8.310 nan 0.000 0.457 123 G N 1.693 110.448 108.800 -0.076 0.000 2.442 123 G HA2 -0.053 3.894 3.960 -0.022 0.000 0.219 123 G HA3 -0.053 3.894 3.960 -0.022 0.000 0.219 123 G C 1.463 176.373 174.900 0.016 0.000 1.141 123 G CA 1.018 46.122 45.100 0.006 0.000 0.763 123 G HN 0.523 nan 8.290 nan 0.000 0.554 124 L N -0.341 120.815 121.223 -0.111 0.000 2.068 124 L HA 0.150 4.477 4.340 -0.022 0.000 0.204 124 L C 2.837 179.715 176.870 0.013 0.000 1.076 124 L CA 0.302 55.093 54.840 -0.083 0.000 0.753 124 L CB -0.350 41.448 42.059 -0.436 0.000 0.910 124 L HN 0.137 nan 8.230 nan 0.000 0.439 125 L N -1.240 119.810 121.223 -0.289 0.000 2.131 125 L HA -0.192 4.135 4.340 -0.022 0.000 0.210 125 L C 1.873 178.425 176.870 -0.531 0.000 1.092 125 L CA 1.405 55.886 54.840 -0.598 0.000 0.759 125 L CB -0.286 40.963 42.059 -1.351 0.000 0.903 125 L HN 0.195 nan 8.230 nan 0.000 0.435 126 F N -1.225 118.649 119.950 -0.126 0.000 2.727 126 F HA 0.114 4.629 4.527 -0.021 0.000 0.302 126 F C 1.585 177.516 175.800 0.218 0.000 1.097 126 F CA -0.333 57.660 58.000 -0.012 0.000 1.330 126 F CB 0.226 39.258 39.000 0.053 0.000 1.084 126 F HN -0.148 nan 8.300 nan 0.000 0.578 127 S N 1.259 117.145 115.700 0.311 0.000 2.546 127 S HA -0.062 4.395 4.470 -0.022 0.000 0.290 127 S C 1.401 176.203 174.600 0.337 0.000 1.290 127 S CA -0.381 58.000 58.200 0.302 0.000 1.069 127 S CB 0.456 63.822 63.200 0.276 0.000 0.846 127 S HN 0.574 nan 8.310 nan 0.000 0.495 128 E N 2.967 123.338 120.200 0.285 0.000 2.333 128 E HA -0.125 4.212 4.350 -0.022 0.000 0.198 128 E C 0.399 177.124 176.600 0.209 0.000 1.007 128 E CA 1.034 57.575 56.400 0.235 0.000 0.845 128 E CB -0.026 29.782 29.700 0.179 0.000 0.766 128 E HN 0.602 nan 8.360 nan 0.000 0.507 129 D N 0.789 121.337 120.400 0.247 0.000 2.349 129 D HA 0.022 4.649 4.640 -0.022 0.000 0.214 129 D C 0.260 176.742 176.300 0.304 0.000 1.063 129 D CA 0.177 54.344 54.000 0.278 0.000 0.847 129 D CB 0.400 41.396 40.800 0.327 0.000 0.933 129 D HN 0.033 nan 8.370 nan 0.000 0.513 130 S N 1.973 117.755 115.700 0.137 0.000 2.562 130 S HA 0.091 4.548 4.470 -0.022 0.000 0.281 130 S C -1.426 173.054 174.600 -0.199 0.000 1.333 130 S CA -0.978 57.036 58.200 -0.310 0.000 1.052 130 S CB 1.304 64.266 63.200 -0.397 0.000 0.884 130 S HN -0.041 nan 8.310 nan 0.000 0.506 131 P HA 0.118 nan 4.420 nan 0.000 0.245 131 P C -0.337 177.033 177.300 0.116 0.000 1.206 131 P CA 0.187 63.279 63.100 -0.013 0.000 0.781 131 P CB 0.068 31.633 31.700 -0.225 0.000 0.994 132 V N 2.323 122.190 119.914 -0.079 0.000 2.334 132 V HA 0.142 4.249 4.120 -0.022 0.000 0.267 132 V C 1.019 177.341 176.094 0.380 0.000 1.040 132 V CA 0.047 62.457 62.300 0.184 0.000 0.866 132 V CB 1.002 32.910 31.823 0.143 0.000 1.019 132 V HN -0.103 nan 8.190 nan 0.000 0.468 133 D N 2.862 123.467 120.400 0.341 0.000 2.333 133 D HA 0.053 4.680 4.640 -0.022 0.000 0.208 133 D C 0.792 177.307 176.300 0.358 0.000 0.984 133 D CA 0.861 55.013 54.000 0.254 0.000 0.873 133 D CB 0.599 41.455 40.800 0.092 0.000 0.935 133 D HN 0.484 nan 8.370 nan 0.000 0.521 134 K N 0.621 121.282 120.400 0.434 0.000 2.482 134 K HA 0.314 4.621 4.320 -0.022 0.000 0.251 134 K C -1.519 175.453 176.600 0.619 0.000 0.936 134 K CA -0.778 55.733 56.287 0.374 0.000 0.791 134 K CB 1.958 34.562 32.500 0.173 0.000 1.213 134 K HN -0.052 nan 8.250 nan 0.000 0.428 135 W N 1.190 122.708 121.300 0.363 0.000 3.025 135 W HA 0.782 5.430 4.660 -0.020 0.000 0.343 135 W C -2.002 174.656 176.519 0.231 0.000 1.246 135 W CA -1.108 56.400 57.345 0.271 0.000 1.178 135 W CB 0.994 30.531 29.460 0.128 0.000 1.463 135 W HN 0.650 nan 8.180 nan 0.000 0.578 136 A N 1.143 124.263 122.820 0.500 0.000 2.594 136 A HA 0.706 5.013 4.320 -0.022 0.000 0.295 136 A C -2.110 175.633 177.584 0.265 0.000 1.071 136 A CA -0.681 51.481 52.037 0.208 0.000 0.685 136 A CB 1.937 20.908 19.000 -0.048 0.000 1.285 136 A HN 1.082 nan 8.150 nan 0.000 0.405 137 V N 1.125 121.143 119.914 0.174 0.000 2.789 137 V HA 0.669 4.776 4.120 -0.022 0.000 0.311 137 V C 0.068 176.225 176.094 0.106 0.000 1.073 137 V CA -0.217 62.098 62.300 0.026 0.000 0.921 137 V CB 2.140 33.951 31.823 -0.020 0.000 1.009 137 V HN 1.071 nan 8.190 nan 0.000 0.426 138 T N 4.388 119.001 114.554 0.099 0.000 2.928 138 T HA 0.063 4.400 4.350 -0.022 0.000 0.305 138 T C -0.209 174.506 174.700 0.024 0.000 1.035 138 T CA 0.412 62.563 62.100 0.085 0.000 1.145 138 T CB 0.179 69.056 68.868 0.016 0.000 0.963 138 T HN 0.783 nan 8.240 nan 0.000 0.545 139 D N 3.658 124.017 120.400 -0.069 0.000 2.411 139 D HA 0.085 4.712 4.640 -0.022 0.000 0.225 139 D C 1.134 177.421 176.300 -0.022 0.000 1.156 139 D CA -0.582 53.397 54.000 -0.036 0.000 0.874 139 D CB 0.538 41.259 40.800 -0.132 0.000 1.034 139 D HN 0.262 nan 8.370 nan 0.000 0.502 140 M N 2.016 121.670 119.600 0.090 0.000 2.435 140 M HA -0.090 4.377 4.480 -0.022 0.000 0.262 140 M C 1.086 177.386 176.300 -0.001 0.000 1.065 140 M CA 0.895 56.211 55.300 0.026 0.000 1.076 140 M CB -0.388 32.238 32.600 0.043 0.000 1.403 140 M HN 0.399 nan 8.290 nan 0.000 0.454 141 E N 0.126 120.322 120.200 -0.007 0.000 2.479 141 E HA 0.033 4.370 4.350 -0.022 0.000 0.193 141 E C 1.257 177.825 176.600 -0.054 0.000 1.049 141 E CA 0.328 56.712 56.400 -0.027 0.000 0.870 141 E CB 0.220 29.905 29.700 -0.026 0.000 0.944 141 E HN 0.517 nan 8.360 nan 0.000 0.492 142 K N 0.194 120.544 120.400 -0.084 0.000 2.355 142 K HA 0.101 4.408 4.320 -0.022 0.000 0.198 142 K C 0.611 177.137 176.600 -0.122 0.000 1.039 142 K CA 0.055 56.276 56.287 -0.111 0.000 1.075 142 K CB 1.270 33.676 32.500 -0.156 0.000 0.870 142 K HN -0.075 nan 8.250 nan 0.000 0.540 143 V N -1.073 118.775 119.914 -0.111 0.000 2.864 143 V HA 0.492 4.599 4.120 -0.022 0.000 0.314 143 V C 0.221 176.277 176.094 -0.063 0.000 1.073 143 V CA -1.430 60.808 62.300 -0.103 0.000 0.956 143 V CB 1.474 33.221 31.823 -0.126 0.000 1.023 143 V HN -0.073 nan 8.190 nan 0.000 0.435 144 V N 1.696 121.579 119.914 -0.051 0.000 2.843 144 V HA 0.271 4.378 4.120 -0.022 0.000 0.305 144 V C 1.349 177.426 176.094 -0.028 0.000 1.065 144 V CA 0.200 62.480 62.300 -0.033 0.000 1.116 144 V CB 0.473 32.281 31.823 -0.026 0.000 0.968 144 V HN 0.990 nan 8.190 nan 0.000 0.487 145 Q N 1.850 121.639 119.800 -0.020 0.000 2.135 145 Q HA -0.177 4.150 4.340 -0.022 0.000 0.204 145 Q C 1.851 177.845 176.000 -0.010 0.000 0.981 145 Q CA 2.026 57.820 55.803 -0.014 0.000 0.856 145 Q CB -0.378 28.354 28.738 -0.009 0.000 0.902 145 Q HN 0.853 nan 8.270 nan 0.000 0.425 146 Q N -0.220 119.575 119.800 -0.009 0.000 2.415 146 Q HA 0.261 4.588 4.340 -0.022 0.000 0.206 146 Q C -0.588 175.410 176.000 -0.004 0.000 0.946 146 Q CA 0.128 55.928 55.803 -0.004 0.000 0.951 146 Q CB -0.167 28.569 28.738 -0.002 0.000 1.026 146 Q HN 0.386 nan 8.270 nan 0.000 0.510 147 A N 0.085 122.899 122.820 -0.010 0.000 2.425 147 A HA 0.084 4.391 4.320 -0.022 0.000 0.242 147 A C 1.289 178.873 177.584 0.000 0.000 1.077 147 A CA -0.016 52.016 52.037 -0.009 0.000 0.781 147 A CB 0.274 19.259 19.000 -0.025 0.000 1.020 147 A HN 0.437 nan 8.150 nan 0.000 0.494 148 R N 0.802 121.306 120.500 0.007 0.000 2.103 148 R HA -0.155 4.172 4.340 -0.022 0.000 0.242 148 R C 1.216 177.523 176.300 0.012 0.000 1.142 148 R CA 2.363 58.468 56.100 0.008 0.000 0.960 148 R CB -0.541 29.765 30.300 0.011 0.000 0.858 148 R HN 0.842 nan 8.270 nan 0.000 0.439 149 V N -1.430 118.504 119.914 0.033 0.000 3.620 149 V HA 0.142 4.249 4.120 -0.022 0.000 0.286 149 V C 1.396 177.511 176.094 0.035 0.000 1.288 149 V CA 1.003 63.345 62.300 0.069 0.000 1.178 149 V CB 0.472 32.417 31.823 0.203 0.000 0.986 149 V HN 0.306 nan 8.190 nan 0.000 0.431 150 S N -0.052 115.653 115.700 0.008 0.000 2.591 150 S HA 0.262 4.719 4.470 -0.022 0.000 0.235 150 S C 1.597 176.200 174.600 0.005 0.000 1.074 150 S CA 0.416 58.612 58.200 -0.006 0.000 0.925 150 S CB -0.086 63.103 63.200 -0.019 0.000 0.818 150 S HN 0.553 nan 8.310 nan 0.000 0.535 151 L N 1.068 122.297 121.223 0.010 0.000 2.291 151 L HA 0.300 4.627 4.340 -0.022 0.000 0.214 151 L C 1.362 178.250 176.870 0.029 0.000 1.120 151 L CA 0.639 55.488 54.840 0.016 0.000 0.799 151 L CB -0.320 41.747 42.059 0.013 0.000 0.925 151 L HN 0.487 nan 8.230 nan 0.000 0.446 152 G N -3.240 105.580 108.800 0.034 0.000 2.561 152 G HA2 0.449 4.396 3.960 -0.022 0.000 0.310 152 G HA3 0.449 4.396 3.960 -0.022 0.000 0.310 152 G C -0.432 174.502 174.900 0.057 0.000 1.292 152 G CA -0.185 44.947 45.100 0.054 0.000 0.811 152 G HN -0.004 nan 8.290 nan 0.000 0.482 153 A N -1.163 121.702 122.820 0.074 0.000 2.665 153 A HA -0.208 4.099 4.320 -0.022 0.000 0.301 153 A C 1.376 179.042 177.584 0.137 0.000 1.509 153 A CA 2.200 54.272 52.037 0.059 0.000 0.789 153 A CB -1.632 17.233 19.000 -0.225 0.000 1.024 153 A HN 0.836 nan 8.150 nan 0.000 0.460 154 Q N -1.669 118.243 119.800 0.186 0.000 2.472 154 Q HA 0.364 4.691 4.340 -0.022 0.000 0.208 154 Q C -0.116 175.845 176.000 -0.066 0.000 0.958 154 Q CA 0.983 56.823 55.803 0.062 0.000 0.932 154 Q CB 0.231 28.944 28.738 -0.041 0.000 1.007 154 Q HN 0.810 nan 8.270 nan 0.000 0.508 155 F N -0.971 119.062 119.950 0.138 0.000 2.551 155 F HA 0.520 5.033 4.527 -0.024 0.000 0.316 155 F C -0.160 175.721 175.800 0.134 0.000 1.089 155 F CA -1.025 57.055 58.000 0.134 0.000 0.915 155 F CB 2.243 41.265 39.000 0.038 0.000 1.186 155 F HN -0.437 nan 8.300 nan 0.000 0.456 156 T N 4.089 118.785 114.554 0.237 0.000 2.879 156 T HA 0.630 4.967 4.350 -0.022 0.000 0.290 156 T C -1.262 173.354 174.700 -0.140 0.000 0.993 156 T CA -0.504 61.573 62.100 -0.039 0.000 0.975 156 T CB 1.277 70.005 68.868 -0.233 0.000 0.981 156 T HN 0.127 nan 8.240 nan 0.000 0.439 157 L N 3.748 124.869 121.223 -0.170 0.000 2.319 157 L HA 0.499 4.826 4.340 -0.022 0.000 0.281 157 L C -0.844 175.967 176.870 -0.098 0.000 1.005 157 L CA -0.993 53.857 54.840 0.016 0.000 0.828 157 L CB 0.386 42.562 42.059 0.196 0.000 1.227 157 L HN 0.633 nan 8.230 nan 0.000 0.415 158 Y N 3.777 124.225 120.300 0.246 0.000 2.313 158 Y HA 0.569 5.120 4.550 0.002 0.000 0.332 158 Y C 0.300 176.386 175.900 0.310 0.000 1.071 158 Y CA -0.684 57.530 58.100 0.190 0.000 1.169 158 Y CB 1.219 39.649 38.460 -0.050 0.000 1.192 158 Y HN 0.278 nan 8.280 nan 0.000 0.487 159 I N 4.252 125.142 120.570 0.533 0.000 2.493 159 I HA 0.419 4.576 4.170 -0.022 0.000 0.298 159 I C -0.473 175.992 176.117 0.581 0.000 0.998 159 I CA -1.406 60.226 61.300 0.555 0.000 1.137 159 I CB 1.751 40.049 38.000 0.497 0.000 1.310 159 I HN 0.664 nan 8.210 nan 0.000 0.445 160 K N 5.461 126.158 120.400 0.496 0.000 2.477 160 K HA 0.654 4.961 4.320 -0.022 0.000 0.255 160 K C -3.119 173.493 176.600 0.022 0.000 0.952 160 K CA -1.790 54.665 56.287 0.280 0.000 0.826 160 K CB 2.289 34.928 32.500 0.233 0.000 1.331 160 K HN 0.162 nan 8.250 nan 0.000 0.437 161 P HA -0.079 nan 4.420 nan 0.000 0.265 161 P C -0.267 176.755 177.300 -0.464 0.000 1.193 161 P CA 0.288 62.968 63.100 -0.699 0.000 0.765 161 P CB 0.624 31.828 31.700 -0.827 0.000 0.823 162 D N 1.795 121.859 120.400 -0.561 0.000 2.289 162 D HA -0.067 4.560 4.640 -0.022 0.000 0.207 162 D C 0.184 176.345 176.300 -0.230 0.000 0.966 162 D CA 0.727 54.435 54.000 -0.485 0.000 0.868 162 D CB 0.170 40.574 40.800 -0.660 0.000 0.943 162 D HN 0.293 nan 8.370 nan 0.000 0.514 163 Q N 0.961 120.647 119.800 -0.189 0.000 2.259 163 Q HA 0.125 4.452 4.340 -0.022 0.000 0.246 163 Q C 0.888 176.813 176.000 -0.125 0.000 0.920 163 Q CA -0.200 55.529 55.803 -0.124 0.000 0.895 163 Q CB 2.009 30.683 28.738 -0.107 0.000 1.220 163 Q HN 0.248 nan 8.270 nan 0.000 0.439 164 E N 2.124 122.271 120.200 -0.087 0.000 2.147 164 E HA -0.266 4.071 4.350 -0.022 0.000 0.199 164 E C 0.714 177.264 176.600 -0.083 0.000 1.005 164 E CA 1.827 58.182 56.400 -0.075 0.000 0.810 164 E CB 0.180 29.849 29.700 -0.051 0.000 0.736 164 E HN 0.622 nan 8.360 nan 0.000 0.460 165 N N -0.328 118.317 118.700 -0.092 0.000 2.434 165 N HA -0.014 4.713 4.740 -0.022 0.000 0.196 165 N C -0.370 175.065 175.510 -0.125 0.000 1.183 165 N CA 0.829 53.823 53.050 -0.093 0.000 0.849 165 N CB 0.387 38.823 38.487 -0.085 0.000 0.992 165 N HN -0.009 nan 8.380 nan 0.000 0.460 166 S N -1.392 114.216 115.700 -0.154 0.000 3.586 166 S HA -0.198 4.259 4.470 -0.022 0.000 0.309 166 S C -0.437 173.996 174.600 -0.278 0.000 1.195 166 S CA 0.576 58.653 58.200 -0.205 0.000 0.895 166 S CB -1.708 61.398 63.200 -0.156 0.000 0.983 166 S HN 0.707 nan 8.310 nan 0.000 0.563 167 Q N -0.710 118.916 119.800 -0.290 0.000 2.226 167 Q HA 0.570 4.897 4.340 -0.022 0.000 0.256 167 Q C -0.495 175.353 176.000 -0.253 0.000 0.962 167 Q CA -0.593 54.994 55.803 -0.359 0.000 0.887 167 Q CB 0.973 29.326 28.738 -0.642 0.000 1.282 167 Q HN 0.468 nan 8.270 nan 0.000 0.449 168 Y N 0.688 121.009 120.300 0.035 0.000 2.304 168 Y HA 0.137 4.678 4.550 -0.015 0.000 0.328 168 Y C 0.795 176.815 175.900 0.201 0.000 1.123 168 Y CA -0.388 57.820 58.100 0.181 0.000 1.218 168 Y CB 1.256 39.943 38.460 0.378 0.000 1.207 168 Y HN 0.564 nan 8.280 nan 0.000 0.495 169 S N 1.336 117.271 115.700 0.390 0.000 2.646 169 S HA 0.544 5.002 4.470 -0.022 0.000 0.276 169 S C 0.949 175.753 174.600 0.340 0.000 1.222 169 S CA -0.405 57.977 58.200 0.303 0.000 1.014 169 S CB 1.677 65.013 63.200 0.226 0.000 0.991 169 S HN 0.854 nan 8.310 nan 0.000 0.533 170 A N 2.352 125.318 122.820 0.244 0.000 1.902 170 A HA -0.015 4.293 4.320 -0.022 0.000 0.217 170 A C 2.324 180.022 177.584 0.190 0.000 1.181 170 A CA 1.937 54.084 52.037 0.184 0.000 0.623 170 A CB -1.579 17.485 19.000 0.107 0.000 0.818 170 A HN 0.849 nan 8.150 nan 0.000 0.443 171 S N -1.176 114.642 115.700 0.195 0.000 2.359 171 S HA -0.169 4.288 4.470 -0.022 0.000 0.224 171 S C 1.682 176.443 174.600 0.269 0.000 1.035 171 S CA 1.645 59.966 58.200 0.202 0.000 1.018 171 S CB -0.508 62.799 63.200 0.179 0.000 0.876 171 S HN 0.649 nan 8.310 nan 0.000 0.448 172 F N 2.023 122.080 119.950 0.179 0.000 2.186 172 F HA 0.024 4.542 4.527 -0.016 0.000 0.299 172 F C 1.792 177.712 175.800 0.199 0.000 1.090 172 F CA 1.030 59.151 58.000 0.202 0.000 1.307 172 F CB -0.310 38.840 39.000 0.249 0.000 1.019 172 F HN 0.087 nan 8.300 nan 0.000 0.489 173 L N -0.525 120.825 121.223 0.212 0.000 2.046 173 L HA -0.258 4.069 4.340 -0.022 0.000 0.208 173 L C 2.735 179.585 176.870 -0.034 0.000 1.077 173 L CA 1.744 56.602 54.840 0.030 0.000 0.747 173 L CB -1.145 40.953 42.059 0.066 0.000 0.896 173 L HN 0.315 nan 8.230 nan 0.000 0.432 174 H N 0.905 119.947 119.070 -0.046 0.000 2.353 174 H HA -0.221 4.322 4.556 -0.022 0.000 0.300 174 H C 2.302 177.603 175.328 -0.044 0.000 1.090 174 H CA 1.969 57.983 56.048 -0.057 0.000 1.327 174 H CB 0.262 30.000 29.762 -0.040 0.000 1.383 174 H HN 0.228 nan 8.280 nan 0.000 0.508 175 K N -0.090 120.234 120.400 -0.127 0.000 2.057 175 K HA -0.109 4.198 4.320 -0.022 0.000 0.207 175 K C 2.143 178.694 176.600 -0.083 0.000 1.049 175 K CA 1.819 58.042 56.287 -0.107 0.000 0.931 175 K CB 0.054 32.545 32.500 -0.015 0.000 0.714 175 K HN 0.220 nan 8.250 nan 0.000 0.440 176 T N 0.567 114.955 114.554 -0.278 0.000 2.708 176 T HA -0.147 4.190 4.350 -0.022 0.000 0.266 176 T C 1.822 176.458 174.700 -0.107 0.000 1.037 176 T CA 1.512 63.482 62.100 -0.216 0.000 1.146 176 T CB -0.208 68.500 68.868 -0.267 0.000 0.865 176 T HN 0.347 nan 8.240 nan 0.000 0.435 177 R N 0.719 121.138 120.500 -0.136 0.000 2.081 177 R HA -0.102 4.225 4.340 -0.022 0.000 0.235 177 R C 2.549 178.759 176.300 -0.149 0.000 1.131 177 R CA 1.261 57.282 56.100 -0.132 0.000 0.960 177 R CB -0.145 30.091 30.300 -0.106 0.000 0.856 177 R HN 0.317 nan 8.270 nan 0.000 0.436 178 Q N -0.283 119.421 119.800 -0.161 0.000 2.096 178 Q HA -0.219 4.108 4.340 -0.022 0.000 0.204 178 Q C 1.958 177.955 176.000 -0.004 0.000 0.982 178 Q CA 1.611 57.359 55.803 -0.091 0.000 0.850 178 Q CB -0.369 28.292 28.738 -0.127 0.000 0.901 178 Q HN 0.345 nan 8.270 nan 0.000 0.422 179 F N 1.045 120.877 119.950 -0.197 0.000 2.102 179 F HA -0.225 4.290 4.527 -0.019 0.000 0.298 179 F C 2.043 177.533 175.800 -0.518 0.000 1.105 179 F CA 0.956 58.616 58.000 -0.566 0.000 1.239 179 F CB -0.252 38.355 39.000 -0.656 0.000 0.991 179 F HN -0.026 nan 8.300 nan 0.000 0.474 180 I N 0.789 121.081 120.570 -0.463 0.000 2.286 180 I HA -0.251 3.906 4.170 -0.022 0.000 0.248 180 I C 2.239 177.970 176.117 -0.644 0.000 1.115 180 I CA 1.448 62.319 61.300 -0.716 0.000 1.392 180 I CB -0.842 36.604 38.000 -0.924 0.000 1.065 180 I HN 0.222 nan 8.210 nan 0.000 0.418 181 E N -0.938 119.002 120.200 -0.433 0.000 2.150 181 E HA -0.190 4.148 4.350 -0.022 0.000 0.193 181 E C 2.342 178.760 176.600 -0.304 0.000 0.985 181 E CA 1.260 57.478 56.400 -0.303 0.000 0.814 181 E CB -0.246 29.365 29.700 -0.148 0.000 0.752 181 E HN 0.483 nan 8.360 nan 0.000 0.466 182 C N 0.668 119.750 119.300 -0.364 0.000 2.440 182 C HA -0.054 4.393 4.460 -0.022 0.000 0.278 182 C C 2.534 177.234 174.990 -0.484 0.000 1.295 182 C CA 0.334 59.137 59.018 -0.359 0.000 1.738 182 C CB -0.794 26.723 27.740 -0.372 0.000 1.987 182 C HN 0.407 nan 8.230 nan 0.000 0.492 183 L N 0.410 121.223 121.223 -0.683 0.000 2.017 183 L HA -0.152 4.175 4.340 -0.022 0.000 0.208 183 L C 2.818 179.372 176.870 -0.526 0.000 1.073 183 L CA 1.390 55.812 54.840 -0.695 0.000 0.745 183 L CB -0.830 40.735 42.059 -0.823 0.000 0.894 183 L HN 0.344 nan 8.230 nan 0.000 0.432 184 E N 0.383 120.323 120.200 -0.433 0.000 2.038 184 E HA -0.207 4.130 4.350 -0.022 0.000 0.195 184 E C 2.396 178.901 176.600 -0.158 0.000 1.000 184 E CA 1.911 58.172 56.400 -0.231 0.000 0.803 184 E CB -0.222 29.368 29.700 -0.184 0.000 0.750 184 E HN 0.563 nan 8.360 nan 0.000 0.448 185 S N 0.873 116.468 115.700 -0.176 0.000 2.383 185 S HA -0.153 4.304 4.470 -0.022 0.000 0.227 185 S C 2.009 176.513 174.600 -0.160 0.000 1.026 185 S CA 1.186 59.313 58.200 -0.122 0.000 0.981 185 S CB -0.193 62.943 63.200 -0.107 0.000 0.818 185 S HN 0.010 nan 8.310 nan 0.000 0.472 186 R N 1.624 121.979 120.500 -0.241 0.000 2.081 186 R HA 0.172 4.499 4.340 -0.022 0.000 0.235 186 R C 2.180 178.311 176.300 -0.282 0.000 1.131 186 R CA 1.473 57.422 56.100 -0.252 0.000 0.960 186 R CB -1.120 28.991 30.300 -0.316 0.000 0.856 186 R HN 0.537 nan 8.270 nan 0.000 0.436 187 L N -0.397 120.580 121.223 -0.411 0.000 2.056 187 L HA -0.118 4.209 4.340 -0.022 0.000 0.207 187 L C 2.315 178.996 176.870 -0.314 0.000 1.078 187 L CA 1.575 56.081 54.840 -0.557 0.000 0.749 187 L CB -0.436 40.891 42.059 -1.219 0.000 0.901 187 L HN 0.197 nan 8.230 nan 0.000 0.433 188 S N -0.637 114.995 115.700 -0.112 0.000 2.368 188 S HA -0.145 4.312 4.470 -0.022 0.000 0.225 188 S C 1.837 176.435 174.600 -0.003 0.000 1.030 188 S CA 0.982 59.228 58.200 0.076 0.000 0.999 188 S CB -0.156 63.115 63.200 0.118 0.000 0.844 188 S HN 0.370 nan 8.310 nan 0.000 0.459 189 E N 1.551 121.719 120.200 -0.053 0.000 2.204 189 E HA -0.015 4.322 4.350 -0.022 0.000 0.195 189 E C 1.278 177.845 176.600 -0.055 0.000 0.990 189 E CA 0.536 56.905 56.400 -0.051 0.000 0.821 189 E CB -0.345 29.315 29.700 -0.066 0.000 0.750 189 E HN 0.478 nan 8.360 nan 0.000 0.477 190 N N -0.195 118.456 118.700 -0.081 0.000 2.336 190 N HA -0.015 4.712 4.740 -0.022 0.000 0.189 190 N C 0.778 176.261 175.510 -0.046 0.000 1.113 190 N CA 0.672 53.677 53.050 -0.076 0.000 0.858 190 N CB 0.795 39.212 38.487 -0.117 0.000 0.970 190 N HN 0.171 nan 8.380 nan 0.000 0.471 191 G N 1.239 110.026 108.800 -0.021 0.000 2.225 191 G HA2 -0.269 3.678 3.960 -0.022 0.000 0.267 191 G HA3 -0.269 3.678 3.960 -0.022 0.000 0.267 191 G C 0.190 175.109 174.900 0.033 0.000 1.024 191 G CA 0.136 45.246 45.100 0.017 0.000 0.784 191 G HN 0.159 nan 8.290 nan 0.000 0.507 192 V N 1.125 121.045 119.914 0.011 0.000 2.599 192 V HA 0.186 4.293 4.120 -0.022 0.000 0.300 192 V C 1.487 177.688 176.094 0.178 0.000 1.034 192 V CA 0.103 62.415 62.300 0.021 0.000 1.115 192 V CB 0.874 32.608 31.823 -0.148 0.000 0.934 192 V HN 0.347 nan 8.190 nan 0.000 0.485 193 I N 4.450 125.096 120.570 0.126 0.000 2.575 193 I HA 0.165 4.323 4.170 -0.022 0.000 0.285 193 I C 1.020 177.246 176.117 0.181 0.000 1.085 193 I CA 0.083 61.457 61.300 0.122 0.000 1.403 193 I CB 1.255 39.290 38.000 0.059 0.000 1.409 193 I HN 0.834 nan 8.210 nan 0.000 0.557 194 S N 4.229 119.984 115.700 0.093 0.000 2.584 194 S HA 0.427 4.884 4.470 -0.022 0.000 0.270 194 S C 0.254 174.883 174.600 0.049 0.000 1.346 194 S CA -0.477 57.739 58.200 0.027 0.000 1.018 194 S CB 1.403 64.483 63.200 -0.200 0.000 0.899 194 S HN 0.789 nan 8.310 nan 0.000 0.542 195 G N -0.180 108.657 108.800 0.061 0.000 2.828 195 G HA2 0.451 4.398 3.960 -0.022 0.000 0.244 195 G HA3 0.451 4.398 3.960 -0.022 0.000 0.244 195 G C -1.069 173.845 174.900 0.023 0.000 1.365 195 G CA -0.870 44.260 45.100 0.050 0.000 1.041 195 G HN 0.799 nan 8.290 nan 0.000 0.560 196 Q N -0.494 119.323 119.800 0.028 0.000 2.398 196 Q HA 0.352 4.679 4.340 -0.022 0.000 0.251 196 Q C -0.234 175.782 176.000 0.026 0.000 0.999 196 Q CA -0.644 55.173 55.803 0.023 0.000 0.874 196 Q CB 0.738 29.489 28.738 0.022 0.000 1.215 196 Q HN 0.557 nan 8.270 nan 0.000 0.470 197 C N 7.125 126.440 119.300 0.026 0.000 2.642 197 C HA 0.338 4.785 4.460 -0.022 0.000 0.420 197 C C -1.842 173.180 174.990 0.053 0.000 1.349 197 C CA -1.370 57.673 59.018 0.042 0.000 1.821 197 C CB -0.140 27.624 27.740 0.041 0.000 2.637 197 C HN 0.671 nan 8.230 nan 0.000 0.605 198 P HA 0.107 nan 4.420 nan 0.000 0.269 198 P C 0.384 177.715 177.300 0.052 0.000 1.209 198 P CA 0.413 63.520 63.100 0.012 0.000 0.776 198 P CB 0.507 32.165 31.700 -0.070 0.000 0.876 199 E N 1.255 121.478 120.200 0.040 0.000 2.265 199 E HA -0.118 4.219 4.350 -0.022 0.000 0.196 199 E C 1.833 178.461 176.600 0.047 0.000 0.996 199 E CA 1.471 57.898 56.400 0.046 0.000 0.832 199 E CB -0.563 29.156 29.700 0.032 0.000 0.756 199 E HN 0.596 nan 8.360 nan 0.000 0.491 200 S N 0.368 116.095 115.700 0.044 0.000 2.423 200 S HA -0.082 4.375 4.470 -0.022 0.000 0.231 200 S C 0.655 175.288 174.600 0.056 0.000 1.014 200 S CA 0.427 58.654 58.200 0.045 0.000 0.965 200 S CB 0.046 63.276 63.200 0.050 0.000 0.785 200 S HN -0.022 nan 8.310 nan 0.000 0.495 201 D N 1.068 121.528 120.400 0.100 0.000 2.387 201 D HA 0.609 5.236 4.640 -0.022 0.000 0.255 201 D C -0.138 176.248 176.300 0.143 0.000 1.081 201 D CA -0.448 53.636 54.000 0.141 0.000 0.994 201 D CB 1.785 42.743 40.800 0.262 0.000 1.127 201 D HN 0.267 nan 8.370 nan 0.000 0.513 202 V N -1.630 118.368 119.914 0.140 0.000 2.914 202 V HA 0.829 4.936 4.120 -0.022 0.000 0.314 202 V C -0.825 175.439 176.094 0.283 0.000 1.084 202 V CA -0.727 61.612 62.300 0.066 0.000 0.963 202 V CB 2.104 33.794 31.823 -0.221 0.000 1.025 202 V HN 0.828 nan 8.190 nan 0.000 0.432 203 H N 1.203 120.390 119.070 0.194 0.000 3.094 203 H HA 0.653 5.195 4.556 -0.022 0.000 0.346 203 H C -3.339 172.038 175.328 0.081 0.000 1.238 203 H CA -1.430 54.785 56.048 0.278 0.000 1.209 203 H CB 1.590 31.612 29.762 0.434 0.000 1.911 203 H HN 0.650 nan 8.280 nan 0.000 0.540 204 P HA 0.192 nan 4.420 nan 0.000 0.276 204 P C 0.242 177.488 177.300 -0.090 0.000 1.261 204 P CA -0.334 62.602 63.100 -0.273 0.000 0.800 204 P CB 1.877 33.262 31.700 -0.525 0.000 1.066 205 E N 0.119 120.270 120.200 -0.081 0.000 2.204 205 E HA -0.151 4.186 4.350 -0.022 0.000 0.194 205 E C 1.467 178.109 176.600 0.071 0.000 0.989 205 E CA 1.026 57.435 56.400 0.016 0.000 0.824 205 E CB -0.282 29.407 29.700 -0.018 0.000 0.756 205 E HN 0.500 nan 8.360 nan 0.000 0.477 206 N N 0.032 118.754 118.700 0.036 0.000 2.461 206 N HA -0.104 4.623 4.740 -0.022 0.000 0.188 206 N C -0.547 175.139 175.510 0.293 0.000 1.134 206 N CA 0.309 53.422 53.050 0.105 0.000 0.878 206 N CB 0.057 38.583 38.487 0.065 0.000 0.972 206 N HN 0.067 nan 8.380 nan 0.000 0.456 207 W N 1.874 123.221 121.300 0.079 0.000 2.291 207 W HA 0.438 5.084 4.660 -0.023 0.000 0.312 207 W C 0.788 177.281 176.519 -0.043 0.000 1.061 207 W CA -1.163 56.214 57.345 0.053 0.000 1.296 207 W CB 1.324 30.869 29.460 0.142 0.000 1.223 207 W HN -0.134 nan 8.180 nan 0.000 0.421 208 K N 2.097 122.489 120.400 -0.013 0.000 2.356 208 K HA 0.028 4.335 4.320 -0.022 0.000 0.195 208 K C 0.603 176.815 176.600 -0.646 0.000 1.037 208 K CA 0.905 56.953 56.287 -0.399 0.000 1.014 208 K CB 0.308 32.400 32.500 -0.680 0.000 0.815 208 K HN 0.496 nan 8.250 nan 0.000 0.507 209 Y N -0.659 119.596 120.300 -0.075 0.000 2.652 209 Y HA 0.218 4.755 4.550 -0.022 0.000 0.274 209 Y C 0.809 176.643 175.900 -0.110 0.000 1.148 209 Y CA -0.677 57.352 58.100 -0.118 0.000 1.219 209 Y CB 0.468 38.823 38.460 -0.174 0.000 1.337 209 Y HN -0.253 nan 8.280 nan 0.000 0.490 210 L N 1.997 123.228 121.223 0.014 0.000 2.417 210 L HA 0.382 4.709 4.340 -0.022 0.000 0.268 210 L C 0.372 177.438 176.870 0.327 0.000 1.158 210 L CA 0.213 55.030 54.840 -0.038 0.000 0.819 210 L CB 0.961 42.644 42.059 -0.627 0.000 1.112 210 L HN 0.277 nan 8.230 nan 0.000 0.458 211 S N 2.209 118.186 115.700 0.461 0.000 2.607 211 S HA 0.638 5.095 4.470 -0.022 0.000 0.273 211 S C -1.264 173.784 174.600 0.746 0.000 1.148 211 S CA -0.802 57.802 58.200 0.673 0.000 0.833 211 S CB 2.323 65.788 63.200 0.441 0.000 1.130 211 S HN 0.492 nan 8.310 nan 0.000 0.470 212 Y N 1.122 121.738 120.300 0.526 0.000 2.545 212 Y HA 0.809 5.346 4.550 -0.022 0.000 0.348 212 Y C -0.705 175.259 175.900 0.107 0.000 1.002 212 Y CA -0.666 57.616 58.100 0.304 0.000 1.039 212 Y CB 1.651 40.400 38.460 0.481 0.000 1.271 212 Y HN 1.219 nan 8.280 nan 0.000 0.467 213 R N 3.924 123.809 120.500 -1.024 0.000 2.664 213 R HA 0.367 4.694 4.340 -0.022 0.000 0.266 213 R C -2.316 173.356 176.300 -1.047 0.000 1.046 213 R CA -0.943 54.619 56.100 -0.897 0.000 0.885 213 R CB 1.440 31.581 30.300 -0.265 0.000 1.254 213 R HN 0.724 nan 8.270 nan 0.000 0.465 214 N N 1.706 120.027 118.700 -0.631 0.000 2.444 214 N HA 0.048 4.775 4.740 -0.022 0.000 0.262 214 N C -0.085 175.325 175.510 -0.166 0.000 0.974 214 N CA -0.317 52.528 53.050 -0.342 0.000 0.933 214 N CB 1.770 40.171 38.487 -0.144 0.000 1.137 214 N HN 0.841 nan 8.380 nan 0.000 0.498 215 E N 2.840 122.990 120.200 -0.083 0.000 2.511 215 E HA -0.067 4.270 4.350 -0.022 0.000 0.196 215 E C 0.696 177.298 176.600 0.004 0.000 1.066 215 E CA 0.430 56.838 56.400 0.012 0.000 0.871 215 E CB 0.120 29.903 29.700 0.138 0.000 0.863 215 E HN 0.405 nan 8.360 nan 0.000 0.520 216 L N 0.465 121.657 121.223 -0.053 0.000 2.307 216 L HA 0.139 4.466 4.340 -0.022 0.000 0.211 216 L C 1.533 178.387 176.870 -0.028 0.000 1.099 216 L CA 1.067 55.881 54.840 -0.044 0.000 0.816 216 L CB 0.078 42.083 42.059 -0.090 0.000 0.952 216 L HN 0.045 nan 8.230 nan 0.000 0.455 217 R N -1.180 119.301 120.500 -0.032 0.000 2.659 217 R HA 0.356 4.683 4.340 -0.022 0.000 0.418 217 R C -0.316 175.974 176.300 -0.017 0.000 1.076 217 R CA 0.110 56.200 56.100 -0.017 0.000 1.093 217 R CB 0.584 30.880 30.300 -0.007 0.000 1.400 217 R HN 0.247 nan 8.270 nan 0.000 0.583 218 S N -1.777 113.912 115.700 -0.020 0.000 2.567 218 S HA 0.702 5.159 4.470 -0.022 0.000 0.270 218 S C -0.346 174.255 174.600 0.001 0.000 1.152 218 S CA -0.745 57.445 58.200 -0.016 0.000 0.835 218 S CB 1.926 65.100 63.200 -0.042 0.000 1.115 218 S HN 0.140 nan 8.310 nan 0.000 0.459 219 G N 0.170 108.977 108.800 0.011 0.000 3.016 219 G HA2 0.565 4.512 3.960 -0.022 0.000 0.270 219 G HA3 0.565 4.512 3.960 -0.022 0.000 0.270 219 G C 0.037 174.958 174.900 0.035 0.000 1.352 219 G CA -1.013 44.103 45.100 0.027 0.000 1.060 219 G HN 0.725 nan 8.290 nan 0.000 0.538 220 R N -0.465 120.062 120.500 0.044 0.000 2.240 220 R HA 0.075 4.402 4.340 -0.022 0.000 0.203 220 R C -0.317 176.003 176.300 0.034 0.000 1.011 220 R CA 0.195 56.323 56.100 0.047 0.000 1.007 220 R CB 0.116 30.448 30.300 0.054 0.000 0.911 220 R HN 0.419 nan 8.270 nan 0.000 0.468 221 D N 0.486 120.904 120.400 0.029 0.000 2.350 221 D HA 0.089 4.716 4.640 -0.022 0.000 0.249 221 D C 0.727 177.039 176.300 0.021 0.000 1.119 221 D CA 0.224 54.238 54.000 0.023 0.000 0.886 221 D CB 1.351 42.163 40.800 0.021 0.000 1.195 221 D HN 0.107 nan 8.370 nan 0.000 0.437 222 G N 0.845 109.657 108.800 0.021 0.000 2.597 222 G HA2 0.427 4.374 3.960 -0.022 0.000 0.194 222 G HA3 0.427 4.374 3.960 -0.022 0.000 0.194 222 G C 0.319 175.229 174.900 0.016 0.000 1.625 222 G CA 0.248 45.361 45.100 0.021 0.000 1.050 222 G HN 0.849 nan 8.290 nan 0.000 0.531 223 G N -1.939 106.870 108.800 0.015 0.000 3.233 223 G HA2 0.111 4.058 3.960 -0.022 0.000 0.686 223 G HA3 0.111 4.058 3.960 -0.022 0.000 0.686 223 G C 0.210 175.114 174.900 0.007 0.000 1.153 223 G CA 0.671 45.777 45.100 0.011 0.000 0.853 223 G HN 0.803 nan 8.290 nan 0.000 0.582 224 E N 1.877 122.080 120.200 0.006 0.000 2.209 224 E HA -0.141 4.196 4.350 -0.022 0.000 0.196 224 E C 2.473 179.073 176.600 -0.000 0.000 0.993 224 E CA 2.302 58.703 56.400 0.002 0.000 0.819 224 E CB -0.093 29.608 29.700 0.001 0.000 0.745 224 E HN 0.672 nan 8.360 nan 0.000 0.477 225 M N -0.215 119.386 119.600 0.002 0.000 2.086 225 M HA -0.226 4.241 4.480 -0.022 0.000 0.261 225 M C 2.391 178.691 176.300 0.000 0.000 1.067 225 M CA 2.070 57.371 55.300 0.001 0.000 1.116 225 M CB -0.091 32.511 32.600 0.003 0.000 1.348 225 M HN 0.217 nan 8.290 nan 0.000 0.407 226 Q N -0.050 119.750 119.800 0.000 0.000 2.083 226 Q HA -0.171 4.156 4.340 -0.022 0.000 0.198 226 Q C 1.898 177.893 176.000 -0.009 0.000 0.969 226 Q CA 1.500 57.301 55.803 -0.002 0.000 0.838 226 Q CB -0.010 28.728 28.738 0.000 0.000 0.900 226 Q HN 0.524 nan 8.270 nan 0.000 0.436 227 R N 0.162 120.656 120.500 -0.010 0.000 2.120 227 R HA -0.146 4.181 4.340 -0.022 0.000 0.234 227 R C 2.465 178.748 176.300 -0.028 0.000 1.123 227 R CA 1.380 57.466 56.100 -0.023 0.000 0.975 227 R CB -0.274 30.017 30.300 -0.015 0.000 0.866 227 R HN 0.333 nan 8.270 nan 0.000 0.446 228 Q N 1.088 120.880 119.800 -0.013 0.000 2.079 228 Q HA -0.099 4.229 4.340 -0.022 0.000 0.200 228 Q C 1.970 177.971 176.000 0.002 0.000 0.974 228 Q CA 2.006 57.806 55.803 -0.005 0.000 0.840 228 Q CB -0.063 28.674 28.738 -0.002 0.000 0.898 228 Q HN 0.350 nan 8.270 nan 0.000 0.430 229 A N 0.883 123.704 122.820 0.002 0.000 1.898 229 A HA -0.087 4.220 4.320 -0.022 0.000 0.216 229 A C 2.316 179.915 177.584 0.025 0.000 1.181 229 A CA 1.058 53.101 52.037 0.011 0.000 0.620 229 A CB -0.678 18.327 19.000 0.008 0.000 0.819 229 A HN 0.410 nan 8.150 nan 0.000 0.442 230 L N -0.920 120.308 121.223 0.008 0.000 2.083 230 L HA -0.167 4.160 4.340 -0.022 0.000 0.209 230 L C 2.718 179.581 176.870 -0.012 0.000 1.083 230 L CA 1.184 56.037 54.840 0.022 0.000 0.752 230 L CB -0.437 41.597 42.059 -0.041 0.000 0.899 230 L HN 0.353 nan 8.230 nan 0.000 0.433 231 R N -0.227 120.247 120.500 -0.042 0.000 2.241 231 R HA -0.113 4.214 4.340 -0.022 0.000 0.224 231 R C 1.520 177.926 176.300 0.176 0.000 1.101 231 R CA 0.671 56.798 56.100 0.045 0.000 0.995 231 R CB -0.043 30.287 30.300 0.050 0.000 0.870 231 R HN 0.334 nan 8.270 nan 0.000 0.463 232 E N 0.564 120.827 120.200 0.105 0.000 2.472 232 E HA 0.030 4.367 4.350 -0.022 0.000 0.196 232 E C -0.063 176.586 176.600 0.082 0.000 1.033 232 E CA 0.177 56.624 56.400 0.078 0.000 0.886 232 E CB 0.214 29.930 29.700 0.027 0.000 0.944 232 E HN 0.179 nan 8.360 nan 0.000 0.492 233 E N 2.522 122.815 120.200 0.156 0.000 2.493 233 E HA -0.049 4.288 4.350 -0.022 0.000 0.255 233 E C -1.478 175.230 176.600 0.181 0.000 0.999 233 E CA -1.196 55.319 56.400 0.191 0.000 0.934 233 E CB 0.828 30.734 29.700 0.342 0.000 0.940 233 E HN 0.012 nan 8.360 nan 0.000 0.473 234 P HA -0.201 nan 4.420 nan 0.000 0.216 234 P C 1.473 178.934 177.300 0.268 0.000 1.150 234 P CA 1.083 64.248 63.100 0.109 0.000 0.837 234 P CB -0.033 31.648 31.700 -0.032 0.000 0.786 235 F N -0.052 119.970 119.950 0.120 0.000 2.102 235 F HA -0.238 4.282 4.527 -0.012 0.000 0.298 235 F C 2.588 178.344 175.800 -0.073 0.000 1.105 235 F CA 1.384 59.401 58.000 0.028 0.000 1.239 235 F CB -1.011 38.006 39.000 0.029 0.000 0.991 235 F HN -0.210 nan 8.300 nan 0.000 0.474 236 Y N 1.350 121.533 120.300 -0.194 0.000 2.181 236 Y HA -0.165 4.371 4.550 -0.023 0.000 0.288 236 Y C 2.517 178.290 175.900 -0.212 0.000 1.146 236 Y CA 1.884 59.733 58.100 -0.419 0.000 1.164 236 Y CB -0.567 37.657 38.460 -0.392 0.000 0.982 236 Y HN -0.025 nan 8.280 nan 0.000 0.515 237 R N -0.167 120.275 120.500 -0.097 0.000 2.096 237 R HA -0.127 4.200 4.340 -0.022 0.000 0.235 237 R C 2.244 178.455 176.300 -0.148 0.000 1.127 237 R CA 1.664 57.696 56.100 -0.113 0.000 0.968 237 R CB -0.520 29.904 30.300 0.206 0.000 0.861 237 R HN 0.386 nan 8.270 nan 0.000 0.440 238 L N 0.063 121.227 121.223 -0.098 0.000 2.201 238 L HA -0.096 4.231 4.340 -0.022 0.000 0.212 238 L C 2.212 178.943 176.870 -0.232 0.000 1.105 238 L CA 0.646 55.401 54.840 -0.141 0.000 0.775 238 L CB -0.181 41.806 42.059 -0.120 0.000 0.913 238 L HN 0.196 nan 8.230 nan 0.000 0.440 239 M N -0.923 118.466 119.600 -0.352 0.000 2.558 239 M HA -0.011 4.456 4.480 -0.022 0.000 0.255 239 M C 1.918 178.135 176.300 -0.138 0.000 1.113 239 M CA 1.278 56.445 55.300 -0.221 0.000 1.097 239 M CB -0.740 31.799 32.600 -0.101 0.000 1.426 239 M HN 0.382 nan 8.290 nan 0.000 0.488 240 T N -4.010 110.340 114.554 -0.340 0.000 2.954 240 T HA 0.267 4.604 4.350 -0.022 0.000 0.252 240 T C 0.672 175.214 174.700 -0.263 0.000 0.983 240 T CA -0.273 61.583 62.100 -0.407 0.000 0.941 240 T CB 0.892 69.252 68.868 -0.846 0.000 1.141 240 T HN 0.236 nan 8.240 nan 0.000 0.500 241 E N 0.000 120.088 120.200 -0.187 0.000 2.725 241 E HA 0.000 4.337 4.350 -0.022 0.000 0.291 241 E CA 0.000 56.343 56.400 -0.096 0.000 0.976 241 E CB 0.000 29.620 29.700 -0.134 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440