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 1u7d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEFEMIKRN TSEIISEEEL REVLKKDEKS AYIGFEPSGK IHLGHYLQIK DATA SEQUENCE KMIDLQNAGF DIIILLADLH AYLNQKGELD EIRKIGDYNK KVFEAMGLKA DATA SEQUENCE KYVYGSEFQL DKDYTLNVYR LALKTTLKRA RRSXXXXXXX XENPKVAEVI DATA SEQUENCE YPIMQVNDIH YLGVDVAVGG MEQRKIHMLA RELLPKKVVC IHNPVLTGLD DATA SEQUENCE GEXXXXXXKG NFIAVDDSPE EIRAKIKKAY CPAGVVEGNP IMEIAKYFLE DATA SEQUENCE YPLTIKRPEK FGGDLTVNSY EELESLFKNK ELHPMDLKNA VAEELIKILE DATA SEQUENCE PIRKRL 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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 D N 0.857 121.286 120.400 0.049 0.000 7.320 2 D HA -0.046 4.593 4.640 -0.001 0.000 0.246 2 D C 0.088 176.436 176.300 0.080 0.000 2.057 2 D CA 0.936 54.982 54.000 0.076 0.000 1.893 2 D CB 0.122 40.978 40.800 0.094 0.000 0.755 2 D HN 0.691 nan 8.370 nan 0.000 0.463 3 E N 2.326 122.585 120.200 0.098 0.000 2.107 3 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 3 E C 1.751 178.410 176.600 0.098 0.000 0.982 3 E CA 0.683 57.139 56.400 0.092 0.000 0.809 3 E CB 0.064 29.832 29.700 0.115 0.000 0.756 3 E HN 0.617 nan 8.360 nan 0.000 0.459 4 F N 2.705 122.668 119.950 0.023 0.000 2.069 4 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 4 F C 2.285 178.081 175.800 -0.007 0.000 1.113 4 F CA 1.754 59.761 58.000 0.012 0.000 1.214 4 F CB -0.045 38.961 39.000 0.009 0.000 0.978 4 F HN -0.152 nan 8.300 nan 0.000 0.474 5 E N 0.180 120.394 120.200 0.022 0.000 2.118 5 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 5 E C 2.262 178.778 176.600 -0.139 0.000 0.992 5 E CA 1.857 58.211 56.400 -0.076 0.000 0.804 5 E CB -0.356 29.376 29.700 0.054 0.000 0.741 5 E HN 0.484 nan 8.360 nan 0.000 0.458 6 M N -0.785 118.762 119.600 -0.088 0.000 2.132 6 M HA -0.113 4.366 4.480 -0.001 0.000 0.263 6 M C 2.137 178.348 176.300 -0.148 0.000 1.065 6 M CA 1.178 56.425 55.300 -0.089 0.000 1.122 6 M CB -0.287 32.288 32.600 -0.042 0.000 1.365 6 M HN 0.110 nan 8.290 nan 0.000 0.411 7 I N 0.303 120.757 120.570 -0.194 0.000 2.252 7 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 7 I C 2.551 178.483 176.117 -0.307 0.000 1.102 7 I CA 1.339 62.490 61.300 -0.248 0.000 1.385 7 I CB -0.347 37.493 38.000 -0.266 0.000 1.064 7 I HN 0.256 nan 8.210 nan 0.000 0.414 8 K N 1.442 121.586 120.400 -0.425 0.000 2.148 8 K HA -0.147 4.172 4.320 -0.001 0.000 0.204 8 K C 1.306 177.764 176.600 -0.237 0.000 1.050 8 K CA 0.440 56.484 56.287 -0.404 0.000 0.942 8 K CB -0.042 32.101 32.500 -0.595 0.000 0.724 8 K HN 0.069 nan 8.250 nan 0.000 0.446 9 R N 1.481 121.866 120.500 -0.191 0.000 2.504 9 R HA -0.132 4.207 4.340 -0.001 0.000 0.291 9 R C -0.628 175.602 176.300 -0.116 0.000 0.974 9 R CA 0.788 56.811 56.100 -0.127 0.000 1.077 9 R CB -0.042 30.195 30.300 -0.105 0.000 0.926 9 R HN 0.384 nan 8.270 nan 0.000 0.407 10 N N 1.062 119.718 118.700 -0.072 0.000 2.776 10 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 10 N C -1.107 174.348 175.510 -0.091 0.000 1.111 10 N CA 1.758 54.795 53.050 -0.021 0.000 0.711 10 N CB -1.271 37.209 38.487 -0.012 0.000 1.065 10 N HN 0.833 nan 8.380 nan 0.000 0.556 11 T N -4.856 109.641 114.554 -0.096 0.000 2.888 11 T HA 0.629 4.978 4.350 -0.001 0.000 0.284 11 T C 1.290 175.957 174.700 -0.055 0.000 1.017 11 T CA -0.323 61.712 62.100 -0.107 0.000 1.022 11 T CB 2.114 70.900 68.868 -0.137 0.000 1.013 11 T HN -0.068 nan 8.240 nan 0.000 0.465 12 S N 0.973 116.654 115.700 -0.033 0.000 2.357 12 S HA 0.057 4.527 4.470 -0.001 0.000 0.221 12 S C 0.622 175.236 174.600 0.023 0.000 1.031 12 S CA 0.768 58.974 58.200 0.010 0.000 0.982 12 S CB -0.290 62.928 63.200 0.031 0.000 0.853 12 S HN 0.889 nan 8.310 nan 0.000 0.458 13 E N -0.746 119.470 120.200 0.027 0.000 2.375 13 E HA 0.451 4.800 4.350 -0.001 0.000 0.280 13 E C -2.000 174.546 176.600 -0.090 0.000 0.972 13 E CA -0.434 55.970 56.400 0.008 0.000 0.782 13 E CB 1.303 31.061 29.700 0.097 0.000 1.229 13 E HN 0.105 nan 8.360 nan 0.000 0.439 14 I N 4.727 125.245 120.570 -0.086 0.000 2.420 14 I HA 0.254 4.423 4.170 -0.001 0.000 0.282 14 I C -0.266 175.798 176.117 -0.088 0.000 1.019 14 I CA -0.854 60.371 61.300 -0.126 0.000 1.130 14 I CB 1.265 39.209 38.000 -0.094 0.000 1.262 14 I HN 0.511 nan 8.210 nan 0.000 0.454 15 I N 5.394 125.875 120.570 -0.149 0.000 2.455 15 I HA 0.033 4.202 4.170 -0.001 0.000 0.303 15 I C 0.787 176.879 176.117 -0.042 0.000 1.180 15 I CA 0.617 61.867 61.300 -0.083 0.000 1.469 15 I CB -0.849 37.094 38.000 -0.095 0.000 1.480 15 I HN 0.735 nan 8.210 nan 0.000 0.669 16 S N 4.114 119.812 115.700 -0.004 0.000 3.741 16 S HA -0.094 4.376 4.470 -0.001 0.000 0.746 16 S C 1.188 175.822 174.600 0.056 0.000 0.477 16 S CA 0.021 58.233 58.200 0.020 0.000 1.449 16 S CB -0.526 62.680 63.200 0.011 0.000 0.863 16 S HN 0.751 nan 8.310 nan 0.000 1.075 17 E N 2.110 122.369 120.200 0.098 0.000 2.150 17 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 17 E C 1.826 178.484 176.600 0.096 0.000 0.985 17 E CA 1.419 57.952 56.400 0.221 0.000 0.814 17 E CB -0.040 29.836 29.700 0.293 0.000 0.752 17 E HN 0.887 nan 8.360 nan 0.000 0.466 18 E N 1.979 122.186 120.200 0.012 0.000 2.150 18 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 18 E C 1.543 178.141 176.600 -0.003 0.000 0.985 18 E CA 1.440 57.819 56.400 -0.035 0.000 0.814 18 E CB -0.133 29.544 29.700 -0.038 0.000 0.752 18 E HN 0.301 nan 8.360 nan 0.000 0.466 19 E N 0.499 120.714 120.200 0.024 0.000 2.106 19 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 19 E C 2.156 178.793 176.600 0.062 0.000 0.984 19 E CA 0.928 57.346 56.400 0.030 0.000 0.806 19 E CB -0.246 29.469 29.700 0.025 0.000 0.750 19 E HN 0.308 nan 8.360 nan 0.000 0.458 20 L N 1.080 122.367 121.223 0.107 0.000 2.083 20 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 20 L C 2.362 179.342 176.870 0.184 0.000 1.083 20 L CA 1.347 56.294 54.840 0.179 0.000 0.752 20 L CB -0.074 42.134 42.059 0.249 0.000 0.899 20 L HN 0.110 nan 8.230 nan 0.000 0.433 21 R N -0.333 120.232 120.500 0.109 0.000 2.092 21 R HA -0.168 4.171 4.340 -0.001 0.000 0.231 21 R C 2.019 178.330 176.300 0.019 0.000 1.119 21 R CA 1.462 57.580 56.100 0.031 0.000 0.970 21 R CB -0.150 30.076 30.300 -0.125 0.000 0.864 21 R HN 0.533 nan 8.270 nan 0.000 0.440 22 E N 0.059 120.267 120.200 0.013 0.000 2.072 22 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 22 E C 2.024 178.623 176.600 -0.001 0.000 0.982 22 E CA 0.999 57.397 56.400 -0.002 0.000 0.803 22 E CB 0.103 29.800 29.700 -0.005 0.000 0.755 22 E HN 0.065 nan 8.360 nan 0.000 0.453 23 V N 1.563 121.493 119.914 0.027 0.000 2.407 23 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 23 V C 2.273 178.329 176.094 -0.064 0.000 1.055 23 V CA 1.360 63.663 62.300 0.004 0.000 1.049 23 V CB -0.354 31.528 31.823 0.099 0.000 0.662 23 V HN 0.280 nan 8.190 nan 0.000 0.455 24 L N -0.579 120.657 121.223 0.022 0.000 2.191 24 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 24 L C 2.473 179.307 176.870 -0.058 0.000 1.103 24 L CA 1.584 56.421 54.840 -0.004 0.000 0.769 24 L CB -0.470 41.661 42.059 0.120 0.000 0.908 24 L HN 0.305 nan 8.230 nan 0.000 0.438 25 K N -0.216 120.158 120.400 -0.043 0.000 2.228 25 K HA -0.019 4.300 4.320 -0.001 0.000 0.202 25 K C 0.467 177.024 176.600 -0.071 0.000 1.051 25 K CA 0.324 56.583 56.287 -0.047 0.000 0.960 25 K CB 0.127 32.606 32.500 -0.034 0.000 0.743 25 K HN 0.220 nan 8.250 nan 0.000 0.458 26 K N 1.659 122.002 120.400 -0.095 0.000 2.469 26 K HA -0.069 4.250 4.320 -0.001 0.000 0.274 26 K C 0.221 176.750 176.600 -0.118 0.000 0.983 26 K CA 0.164 56.388 56.287 -0.105 0.000 0.974 26 K CB 0.439 32.865 32.500 -0.125 0.000 0.913 26 K HN 0.079 nan 8.250 nan 0.000 0.493 27 D N 1.446 121.791 120.400 -0.093 0.000 2.224 27 D HA -0.102 4.538 4.640 -0.001 0.000 0.205 27 D C 0.054 176.292 176.300 -0.104 0.000 0.965 27 D CA 1.445 55.394 54.000 -0.085 0.000 0.852 27 D CB 0.357 41.120 40.800 -0.062 0.000 0.947 27 D HN 0.472 nan 8.370 nan 0.000 0.494 28 E N 0.305 120.434 120.200 -0.118 0.000 2.260 28 E HA 0.221 4.570 4.350 -0.001 0.000 0.266 28 E C -0.979 175.519 176.600 -0.170 0.000 0.887 28 E CA -0.742 55.582 56.400 -0.127 0.000 0.777 28 E CB 1.336 30.983 29.700 -0.088 0.000 1.205 28 E HN -0.160 nan 8.360 nan 0.000 0.414 29 K N 1.154 121.413 120.400 -0.234 0.000 2.532 29 K HA 0.733 5.052 4.320 -0.001 0.000 0.265 29 K C -1.369 175.142 176.600 -0.149 0.000 0.948 29 K CA -0.842 55.277 56.287 -0.281 0.000 0.842 29 K CB 1.592 33.719 32.500 -0.621 0.000 1.392 29 K HN 0.460 nan 8.250 nan 0.000 0.436 30 S N -0.341 115.384 115.700 0.042 0.000 2.588 30 S HA 0.889 5.358 4.470 -0.001 0.000 0.275 30 S C -1.146 173.635 174.600 0.302 0.000 1.130 30 S CA -0.707 57.603 58.200 0.183 0.000 0.855 30 S CB 1.926 65.163 63.200 0.062 0.000 1.116 30 S HN 1.072 nan 8.310 nan 0.000 0.472 31 A N 1.085 124.047 122.820 0.238 0.000 2.498 31 A HA 0.896 5.215 4.320 -0.001 0.000 0.298 31 A C -1.350 176.303 177.584 0.114 0.000 1.075 31 A CA -0.843 51.266 52.037 0.119 0.000 0.714 31 A CB 1.268 20.216 19.000 -0.086 0.000 1.299 31 A HN 1.870 nan 8.150 nan 0.000 0.407 32 Y N 0.149 120.403 120.300 -0.077 0.000 2.644 32 Y HA 0.856 5.405 4.550 -0.002 0.000 0.338 32 Y C -1.341 174.484 175.900 -0.125 0.000 1.119 32 Y CA -1.659 56.388 58.100 -0.087 0.000 1.060 32 Y CB 1.323 39.756 38.460 -0.044 0.000 1.294 32 Y HN 0.923 nan 8.280 nan 0.000 0.472 33 I N 1.543 121.695 120.570 -0.697 0.000 2.775 33 I HA 0.753 4.922 4.170 -0.001 0.000 0.295 33 I C -1.008 174.737 176.117 -0.620 0.000 1.287 33 I CA -0.863 59.904 61.300 -0.888 0.000 1.029 33 I CB 2.265 39.862 38.000 -0.673 0.000 1.282 33 I HN 1.075 nan 8.210 nan 0.000 0.426 34 G N 5.322 113.779 108.800 -0.572 0.000 2.371 34 G HA2 0.702 4.662 3.960 -0.001 0.000 0.326 34 G HA3 0.702 4.662 3.960 -0.001 0.000 0.326 34 G C -1.715 172.979 174.900 -0.342 0.000 1.127 34 G CA -0.214 44.758 45.100 -0.213 0.000 0.885 34 G HN 0.341 nan 8.290 nan 0.000 0.477 35 F N -0.409 119.607 119.950 0.111 0.000 2.591 35 F HA 0.391 4.917 4.527 -0.001 0.000 0.309 35 F C 0.163 176.057 175.800 0.155 0.000 1.098 35 F CA -1.002 57.088 58.000 0.149 0.000 0.937 35 F CB 2.668 41.800 39.000 0.221 0.000 1.250 35 F HN 0.408 nan 8.300 nan 0.000 0.447 36 E N 3.576 124.004 120.200 0.380 0.000 2.227 36 E HA 0.335 4.684 4.350 -0.001 0.000 0.282 36 E C -2.348 174.393 176.600 0.234 0.000 1.015 36 E CA -1.981 54.582 56.400 0.272 0.000 0.823 36 E CB 1.096 30.932 29.700 0.226 0.000 1.081 36 E HN 0.194 nan 8.360 nan 0.000 0.396 37 P HA -0.114 nan 4.420 nan 0.000 0.263 37 P C -1.120 176.217 177.300 0.061 0.000 1.168 37 P CA 0.474 63.645 63.100 0.118 0.000 0.759 37 P CB 0.582 32.375 31.700 0.155 0.000 0.782 38 S N 1.378 117.057 115.700 -0.036 0.000 2.571 38 S HA 0.528 4.997 4.470 -0.001 0.000 0.284 38 S C 1.432 176.007 174.600 -0.041 0.000 1.128 38 S CA -0.172 57.995 58.200 -0.054 0.000 0.970 38 S CB 0.982 64.105 63.200 -0.129 0.000 1.039 38 S HN 0.504 nan 8.310 nan 0.000 0.485 39 G N 3.183 111.981 108.800 -0.003 0.000 2.442 39 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.219 39 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.219 39 G C 0.280 175.215 174.900 0.058 0.000 1.141 39 G CA 0.991 46.103 45.100 0.021 0.000 0.763 39 G HN 0.514 nan 8.290 nan 0.000 0.554 40 K N 0.026 120.403 120.400 -0.038 0.000 2.244 40 K HA 0.497 4.816 4.320 -0.001 0.000 0.260 40 K C -0.847 175.639 176.600 -0.191 0.000 0.951 40 K CA -0.624 55.627 56.287 -0.059 0.000 0.826 40 K CB 1.559 33.971 32.500 -0.146 0.000 1.108 40 K HN -0.148 nan 8.250 nan 0.000 0.433 41 I N 5.683 126.146 120.570 -0.178 0.000 2.330 41 I HA 0.172 4.341 4.170 -0.001 0.000 0.286 41 I C 0.168 176.249 176.117 -0.059 0.000 1.025 41 I CA -0.700 60.399 61.300 -0.336 0.000 1.197 41 I CB 0.120 37.900 38.000 -0.367 0.000 1.358 41 I HN 0.772 nan 8.210 nan 0.000 0.467 42 H N 5.081 124.280 119.070 0.215 0.000 2.497 42 H HA 0.486 5.041 4.556 -0.002 0.000 0.331 42 H C 0.849 176.321 175.328 0.240 0.000 1.457 42 H CA -0.868 55.315 56.048 0.225 0.000 1.459 42 H CB 0.637 30.528 29.762 0.214 0.000 1.728 42 H HN 0.357 nan 8.280 nan 0.000 0.691 43 L N -0.335 121.137 121.223 0.415 0.000 2.265 43 L HA -0.057 4.282 4.340 -0.001 0.000 0.215 43 L C 2.479 179.616 176.870 0.445 0.000 1.117 43 L CA 1.260 56.276 54.840 0.292 0.000 0.782 43 L CB -0.805 41.248 42.059 -0.010 0.000 0.914 43 L HN 0.965 nan 8.230 nan 0.000 0.441 44 G N -0.882 108.249 108.800 0.551 0.000 2.421 44 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 44 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 44 G C 1.372 176.383 174.900 0.184 0.000 1.171 44 G CA 0.440 45.740 45.100 0.333 0.000 0.775 44 G HN 0.350 nan 8.290 nan 0.000 0.543 45 H N -0.947 118.199 119.070 0.127 0.000 2.267 45 H HA -0.127 4.428 4.556 -0.002 0.000 0.297 45 H C 2.286 177.701 175.328 0.146 0.000 1.080 45 H CA 1.659 57.710 56.048 0.005 0.000 1.278 45 H CB -0.652 28.951 29.762 -0.265 0.000 1.365 45 H HN 0.345 nan 8.280 nan 0.000 0.489 46 Y N 1.729 122.153 120.300 0.205 0.000 2.193 46 Y HA -0.229 4.320 4.550 -0.002 0.000 0.285 46 Y C 2.579 178.629 175.900 0.250 0.000 1.166 46 Y CA 1.071 59.294 58.100 0.205 0.000 1.181 46 Y CB -0.789 37.789 38.460 0.197 0.000 0.976 46 Y HN 0.093 nan 8.280 nan 0.000 0.520 47 L N 0.662 122.030 121.223 0.243 0.000 1.989 47 L HA -0.257 4.083 4.340 -0.001 0.000 0.211 47 L C 2.330 179.143 176.870 -0.095 0.000 1.071 47 L CA 2.128 56.950 54.840 -0.029 0.000 0.749 47 L CB -0.920 41.099 42.059 -0.067 0.000 0.890 47 L HN 0.310 nan 8.230 nan 0.000 0.431 48 Q N -0.804 119.002 119.800 0.009 0.000 2.124 48 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 48 Q C 2.164 178.155 176.000 -0.015 0.000 0.977 48 Q CA 1.310 57.111 55.803 -0.005 0.000 0.850 48 Q CB -0.166 28.631 28.738 0.098 0.000 0.901 48 Q HN 0.480 nan 8.270 nan 0.000 0.429 49 I N 1.483 122.072 120.570 0.031 0.000 2.286 49 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 49 I C 2.016 178.115 176.117 -0.030 0.000 1.115 49 I CA 1.420 62.698 61.300 -0.037 0.000 1.392 49 I CB -0.803 37.165 38.000 -0.053 0.000 1.065 49 I HN 0.179 nan 8.210 nan 0.000 0.418 50 K N 0.472 120.842 120.400 -0.049 0.000 2.103 50 K HA -0.240 4.080 4.320 -0.001 0.000 0.207 50 K C 2.106 178.638 176.600 -0.114 0.000 1.048 50 K CA 1.249 57.478 56.287 -0.097 0.000 0.930 50 K CB -0.096 32.262 32.500 -0.236 0.000 0.716 50 K HN 0.020 nan 8.250 nan 0.000 0.444 51 K N 0.988 121.304 120.400 -0.141 0.000 2.057 51 K HA -0.038 4.281 4.320 -0.001 0.000 0.206 51 K C 1.951 178.453 176.600 -0.164 0.000 1.050 51 K CA 1.377 57.565 56.287 -0.165 0.000 0.935 51 K CB -0.067 32.322 32.500 -0.185 0.000 0.715 51 K HN -0.035 nan 8.250 nan 0.000 0.439 52 M N 0.312 119.824 119.600 -0.147 0.000 2.159 52 M HA -0.089 4.391 4.480 -0.001 0.000 0.263 52 M C 2.235 178.474 176.300 -0.102 0.000 1.063 52 M CA 1.441 56.653 55.300 -0.147 0.000 1.110 52 M CB -0.848 31.672 32.600 -0.134 0.000 1.374 52 M HN 0.121 nan 8.290 nan 0.000 0.411 53 I N 0.214 120.745 120.570 -0.064 0.000 2.286 53 I HA -0.301 3.868 4.170 -0.001 0.000 0.248 53 I C 2.029 178.126 176.117 -0.034 0.000 1.115 53 I CA 1.042 62.328 61.300 -0.024 0.000 1.392 53 I CB -0.515 37.492 38.000 0.012 0.000 1.065 53 I HN 0.276 nan 8.210 nan 0.000 0.418 54 D N 0.935 121.292 120.400 -0.071 0.000 2.104 54 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 54 D C 2.342 178.597 176.300 -0.075 0.000 0.994 54 D CA 1.364 55.319 54.000 -0.075 0.000 0.830 54 D CB -0.224 40.506 40.800 -0.117 0.000 0.959 54 D HN 0.309 nan 8.370 nan 0.000 0.452 55 L N 0.735 121.868 121.223 -0.150 0.000 2.083 55 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 55 L C 2.717 179.610 176.870 0.038 0.000 1.083 55 L CA 1.024 55.735 54.840 -0.215 0.000 0.752 55 L CB -0.388 41.375 42.059 -0.494 0.000 0.899 55 L HN 0.055 nan 8.230 nan 0.000 0.433 56 Q N 0.190 120.001 119.800 0.019 0.000 2.084 56 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 56 Q C 1.748 177.795 176.000 0.080 0.000 0.978 56 Q CA 1.655 57.499 55.803 0.069 0.000 0.844 56 Q CB 0.001 28.758 28.738 0.031 0.000 0.898 56 Q HN 0.505 nan 8.270 nan 0.000 0.426 57 N N 0.208 118.940 118.700 0.054 0.000 2.453 57 N HA -0.064 4.675 4.740 -0.001 0.000 0.183 57 N C 0.937 176.493 175.510 0.076 0.000 1.041 57 N CA 1.065 54.147 53.050 0.053 0.000 0.900 57 N CB 0.020 38.527 38.487 0.033 0.000 0.961 57 N HN 0.333 nan 8.380 nan 0.000 0.443 58 A N -0.308 122.588 122.820 0.126 0.000 2.307 58 A HA 0.474 4.794 4.320 -0.001 0.000 0.218 58 A C 1.397 179.084 177.584 0.172 0.000 1.228 58 A CA 0.551 52.690 52.037 0.170 0.000 0.857 58 A CB -0.129 19.015 19.000 0.239 0.000 0.897 58 A HN 0.266 nan 8.150 nan 0.000 0.495 59 G N -1.879 107.005 108.800 0.139 0.000 2.159 59 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.227 59 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.227 59 G C -0.080 174.819 174.900 -0.002 0.000 0.986 59 G CA -0.105 45.017 45.100 0.038 0.000 0.651 59 G HN 0.263 nan 8.290 nan 0.000 0.523 60 F N 1.629 121.569 119.950 -0.017 0.000 2.382 60 F HA 0.490 5.016 4.527 -0.002 0.000 0.331 60 F C 0.692 176.478 175.800 -0.024 0.000 1.121 60 F CA -0.550 57.436 58.000 -0.023 0.000 1.183 60 F CB 0.792 39.775 39.000 -0.030 0.000 1.207 60 F HN -0.090 nan 8.300 nan 0.000 0.555 61 D N 3.019 123.507 120.400 0.146 0.000 2.249 61 D HA 0.258 4.897 4.640 -0.001 0.000 0.246 61 D C -0.169 176.183 176.300 0.085 0.000 1.114 61 D CA -0.074 53.971 54.000 0.076 0.000 0.854 61 D CB 1.359 42.175 40.800 0.026 0.000 1.132 61 D HN 0.055 nan 8.370 nan 0.000 0.461 62 I N 3.080 123.671 120.570 0.035 0.000 2.428 62 I HA 0.373 4.542 4.170 -0.001 0.000 0.296 62 I C 0.550 176.637 176.117 -0.051 0.000 0.985 62 I CA -0.531 60.764 61.300 -0.009 0.000 1.260 62 I CB 1.053 39.022 38.000 -0.052 0.000 1.389 62 I HN 0.201 nan 8.210 nan 0.000 0.484 63 I N 6.145 126.700 120.570 -0.024 0.000 2.439 63 I HA 0.321 4.490 4.170 -0.001 0.000 0.285 63 I C -0.640 175.473 176.117 -0.006 0.000 1.021 63 I CA -0.570 60.714 61.300 -0.027 0.000 1.091 63 I CB 2.174 40.202 38.000 0.047 0.000 1.242 63 I HN 0.209 nan 8.210 nan 0.000 0.439 64 I N 7.080 127.574 120.570 -0.128 0.000 2.307 64 I HA 0.220 4.389 4.170 -0.001 0.000 0.289 64 I C -0.250 175.937 176.117 0.117 0.000 1.021 64 I CA -0.696 60.593 61.300 -0.018 0.000 1.224 64 I CB 1.265 39.232 38.000 -0.055 0.000 1.376 64 I HN 0.340 nan 8.210 nan 0.000 0.470 65 L N 8.475 129.829 121.223 0.218 0.000 2.283 65 L HA 0.351 4.691 4.340 -0.001 0.000 0.287 65 L C -0.457 176.533 176.870 0.200 0.000 1.073 65 L CA 0.067 55.050 54.840 0.239 0.000 0.822 65 L CB 0.337 42.618 42.059 0.371 0.000 1.186 65 L HN 0.364 nan 8.230 nan 0.000 0.436 66 L N 6.442 127.719 121.223 0.091 0.000 2.268 66 L HA 0.384 4.723 4.340 -0.001 0.000 0.289 66 L C 0.942 177.914 176.870 0.171 0.000 1.064 66 L CA -0.452 54.440 54.840 0.087 0.000 0.824 66 L CB 0.990 42.898 42.059 -0.251 0.000 1.202 66 L HN 0.831 nan 8.230 nan 0.000 0.433 67 A N 2.430 125.391 122.820 0.235 0.000 3.046 67 A HA 0.001 4.321 4.320 -0.001 0.000 0.259 67 A C 1.293 179.048 177.584 0.284 0.000 1.843 67 A CA -0.266 51.949 52.037 0.296 0.000 1.451 67 A CB -0.660 18.518 19.000 0.296 0.000 1.025 67 A HN 0.822 nan 8.150 nan 0.000 0.625 68 D N 0.654 121.202 120.400 0.247 0.000 2.149 68 D HA -0.193 4.446 4.640 -0.001 0.000 0.201 68 D C 1.626 178.000 176.300 0.123 0.000 0.972 68 D CA 0.318 54.446 54.000 0.214 0.000 0.835 68 D CB -0.359 40.581 40.800 0.234 0.000 0.966 68 D HN 0.418 nan 8.370 nan 0.000 0.476 69 L N 0.709 121.921 121.223 -0.019 0.000 2.012 69 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 69 L C 2.111 178.935 176.870 -0.077 0.000 1.073 69 L CA 2.010 56.751 54.840 -0.166 0.000 0.748 69 L CB -0.749 41.066 42.059 -0.407 0.000 0.891 69 L HN 0.063 nan 8.230 nan 0.000 0.431 70 H N -0.386 118.718 119.070 0.058 0.000 2.389 70 H HA -0.030 4.525 4.556 -0.002 0.000 0.299 70 H C 2.236 177.681 175.328 0.195 0.000 1.081 70 H CA 1.422 57.556 56.048 0.143 0.000 1.345 70 H CB -0.158 29.697 29.762 0.155 0.000 1.393 70 H HN 0.492 nan 8.280 nan 0.000 0.520 71 A N 0.283 123.278 122.820 0.293 0.000 2.015 71 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 71 A C 2.052 179.748 177.584 0.186 0.000 1.163 71 A CA 1.380 53.548 52.037 0.219 0.000 0.646 71 A CB -0.793 18.324 19.000 0.194 0.000 0.806 71 A HN 0.565 nan 8.150 nan 0.000 0.448 72 Y N 0.415 120.753 120.300 0.062 0.000 2.184 72 Y HA -0.050 4.499 4.550 -0.002 0.000 0.290 72 Y C 1.857 177.779 175.900 0.036 0.000 1.129 72 Y CA 1.704 59.821 58.100 0.028 0.000 1.144 72 Y CB -0.202 38.252 38.460 -0.009 0.000 0.995 72 Y HN 0.197 nan 8.280 nan 0.000 0.513 73 L N 0.207 121.607 121.223 0.294 0.000 2.156 73 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 73 L C 1.492 178.432 176.870 0.118 0.000 1.095 73 L CA 0.905 55.868 54.840 0.206 0.000 0.770 73 L CB -0.555 41.638 42.059 0.222 0.000 0.914 73 L HN 0.213 nan 8.230 nan 0.000 0.439 74 N N 0.796 119.575 118.700 0.132 0.000 2.515 74 N HA -0.088 4.651 4.740 -0.001 0.000 0.191 74 N C 0.170 175.696 175.510 0.026 0.000 1.182 74 N CA 0.321 53.423 53.050 0.088 0.000 0.879 74 N CB 0.194 38.749 38.487 0.114 0.000 0.984 74 N HN 0.385 nan 8.380 nan 0.000 0.453 75 Q N -1.909 117.878 119.800 -0.022 0.000 2.493 75 Q HA -0.185 4.154 4.340 -0.001 0.000 0.260 75 Q C -0.131 175.817 176.000 -0.087 0.000 0.873 75 Q CA 0.835 56.583 55.803 -0.091 0.000 1.150 75 Q CB -1.235 27.468 28.738 -0.058 0.000 1.393 75 Q HN 0.155 nan 8.270 nan 0.000 0.607 76 K N 0.975 121.346 120.400 -0.049 0.000 2.614 76 K HA 0.396 4.715 4.320 -0.001 0.000 0.275 76 K C 1.266 177.822 176.600 -0.074 0.000 1.055 76 K CA 0.608 56.878 56.287 -0.027 0.000 0.961 76 K CB -0.274 32.242 32.500 0.027 0.000 1.220 76 K HN 0.242 nan 8.250 nan 0.000 0.491 77 G N 0.015 108.793 108.800 -0.037 0.000 2.527 77 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.279 77 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.279 77 G C -0.389 174.479 174.900 -0.054 0.000 1.374 77 G CA -0.238 44.834 45.100 -0.047 0.000 1.053 77 G HN 0.366 nan 8.290 nan 0.000 0.539 78 E N -0.599 119.597 120.200 -0.007 0.000 2.349 78 E HA 0.103 4.452 4.350 -0.001 0.000 0.262 78 E C 1.660 178.342 176.600 0.136 0.000 1.088 78 E CA -0.746 55.703 56.400 0.082 0.000 0.899 78 E CB 1.377 31.113 29.700 0.060 0.000 1.044 78 E HN 0.180 nan 8.360 nan 0.000 0.420 79 L N 2.187 123.545 121.223 0.224 0.000 2.021 79 L HA -0.256 4.083 4.340 -0.001 0.000 0.215 79 L C 1.747 178.600 176.870 -0.028 0.000 1.074 79 L CA 2.279 57.165 54.840 0.077 0.000 0.760 79 L CB -0.749 41.292 42.059 -0.029 0.000 0.889 79 L HN 0.635 nan 8.230 nan 0.000 0.433 80 D N -1.346 119.038 120.400 -0.027 0.000 2.269 80 D HA -0.235 4.404 4.640 -0.001 0.000 0.208 80 D C 1.831 178.105 176.300 -0.043 0.000 0.963 80 D CA 0.780 54.744 54.000 -0.060 0.000 0.864 80 D CB -0.283 40.490 40.800 -0.045 0.000 0.936 80 D HN 0.479 nan 8.370 nan 0.000 0.505 81 E N 0.173 120.365 120.200 -0.013 0.000 2.216 81 E HA -0.021 4.328 4.350 -0.001 0.000 0.192 81 E C 2.138 178.738 176.600 0.001 0.000 0.988 81 E CA 0.242 56.637 56.400 -0.009 0.000 0.834 81 E CB 0.058 29.756 29.700 -0.003 0.000 0.772 81 E HN 0.300 nan 8.360 nan 0.000 0.479 82 I N 0.146 120.724 120.570 0.014 0.000 2.716 82 I HA -0.098 4.071 4.170 -0.001 0.000 0.259 82 I C 2.464 178.607 176.117 0.042 0.000 1.172 82 I CA 0.288 61.616 61.300 0.046 0.000 1.478 82 I CB -0.020 38.031 38.000 0.085 0.000 1.104 82 I HN -0.024 nan 8.210 nan 0.000 0.439 83 R N 2.372 122.836 120.500 -0.060 0.000 2.105 83 R HA -0.210 4.129 4.340 -0.001 0.000 0.239 83 R C 2.211 178.512 176.300 0.001 0.000 1.135 83 R CA 1.812 57.820 56.100 -0.152 0.000 0.967 83 R CB -0.305 29.816 30.300 -0.299 0.000 0.861 83 R HN 0.445 nan 8.270 nan 0.000 0.442 84 K N -0.171 120.226 120.400 -0.006 0.000 2.026 84 K HA -0.128 4.192 4.320 -0.001 0.000 0.208 84 K C 1.750 178.379 176.600 0.049 0.000 1.048 84 K CA 1.636 57.928 56.287 0.009 0.000 0.929 84 K CB -0.374 32.118 32.500 -0.013 0.000 0.713 84 K HN 0.093 nan 8.250 nan 0.000 0.439 85 I N 2.207 122.812 120.570 0.059 0.000 2.226 85 I HA -0.114 4.056 4.170 -0.001 0.000 0.245 85 I C 2.724 178.902 176.117 0.100 0.000 1.100 85 I CA 1.669 63.024 61.300 0.093 0.000 1.374 85 I CB -1.910 36.133 38.000 0.071 0.000 1.057 85 I HN 0.490 nan 8.210 nan 0.000 0.413 86 G N 1.120 110.002 108.800 0.137 0.000 2.446 86 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 86 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 86 G C 1.292 176.206 174.900 0.023 0.000 1.168 86 G CA 0.802 45.997 45.100 0.159 0.000 0.771 86 G HN 0.360 nan 8.290 nan 0.000 0.551 87 D N -0.525 119.918 120.400 0.072 0.000 2.178 87 D HA -0.124 4.515 4.640 -0.001 0.000 0.201 87 D C 1.952 178.190 176.300 -0.103 0.000 0.980 87 D CA 0.942 54.920 54.000 -0.036 0.000 0.842 87 D CB -0.173 40.635 40.800 0.012 0.000 0.948 87 D HN 0.410 nan 8.370 nan 0.000 0.472 88 Y N 2.403 122.606 120.300 -0.162 0.000 2.114 88 Y HA -0.171 4.378 4.550 -0.002 0.000 0.284 88 Y C 1.784 177.487 175.900 -0.329 0.000 1.143 88 Y CA 1.498 59.478 58.100 -0.200 0.000 1.135 88 Y CB -0.836 37.524 38.460 -0.166 0.000 0.980 88 Y HN -0.074 nan 8.280 nan 0.000 0.499 89 N N 0.234 118.516 118.700 -0.697 0.000 2.137 89 N HA -0.261 4.479 4.740 -0.001 0.000 0.190 89 N C 1.965 176.756 175.510 -1.198 0.000 1.017 89 N CA 1.380 53.769 53.050 -1.102 0.000 0.859 89 N CB -0.280 37.730 38.487 -0.795 0.000 1.002 89 N HN 0.376 nan 8.380 nan 0.000 0.428 90 K N 1.772 121.745 120.400 -0.712 0.000 2.097 90 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 90 K C 1.561 177.893 176.600 -0.447 0.000 1.049 90 K CA 1.251 57.150 56.287 -0.646 0.000 0.933 90 K CB 0.144 32.196 32.500 -0.746 0.000 0.717 90 K HN 0.146 nan 8.250 nan 0.000 0.442 91 K N 0.212 120.365 120.400 -0.412 0.000 2.025 91 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 91 K C 2.092 178.523 176.600 -0.282 0.000 1.049 91 K CA 1.467 57.597 56.287 -0.262 0.000 0.933 91 K CB -0.172 32.225 32.500 -0.172 0.000 0.714 91 K HN -0.046 nan 8.250 nan 0.000 0.438 92 V N 1.460 121.064 119.914 -0.518 0.000 2.233 92 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 92 V C 2.210 178.218 176.094 -0.144 0.000 1.050 92 V CA 1.860 63.904 62.300 -0.426 0.000 1.010 92 V CB -0.679 30.730 31.823 -0.690 0.000 0.637 92 V HN 0.119 nan 8.190 nan 0.000 0.444 93 F N 0.829 120.688 119.950 -0.151 0.000 2.120 93 F HA -0.170 4.356 4.527 -0.002 0.000 0.300 93 F C 2.511 178.328 175.800 0.029 0.000 1.095 93 F CA 1.361 59.350 58.000 -0.018 0.000 1.249 93 F CB -1.316 37.737 39.000 0.087 0.000 0.995 93 F HN 0.284 nan 8.300 nan 0.000 0.480 94 E N 0.011 120.321 120.200 0.184 0.000 2.110 94 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 94 E C 2.383 179.030 176.600 0.079 0.000 0.988 94 E CA 1.092 57.569 56.400 0.128 0.000 0.804 94 E CB -0.361 29.376 29.700 0.062 0.000 0.745 94 E HN 0.352 nan 8.360 nan 0.000 0.458 95 A N 0.817 123.655 122.820 0.031 0.000 2.015 95 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 95 A C 2.045 179.650 177.584 0.034 0.000 1.163 95 A CA 1.036 53.078 52.037 0.010 0.000 0.646 95 A CB -0.348 18.629 19.000 -0.040 0.000 0.806 95 A HN 0.148 nan 8.150 nan 0.000 0.448 96 M N -1.576 118.070 119.600 0.077 0.000 2.562 96 M HA 0.116 4.595 4.480 -0.001 0.000 0.257 96 M C 1.364 177.755 176.300 0.152 0.000 1.099 96 M CA 1.001 56.376 55.300 0.126 0.000 1.099 96 M CB 0.161 32.890 32.600 0.216 0.000 1.427 96 M HN 0.632 nan 8.290 nan 0.000 0.489 97 G N 1.319 110.194 108.800 0.125 0.000 2.148 97 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.203 97 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.203 97 G C -0.405 174.561 174.900 0.109 0.000 0.993 97 G CA -0.522 44.642 45.100 0.108 0.000 0.661 97 G HN 0.332 nan 8.290 nan 0.000 0.518 98 L N 0.904 122.208 121.223 0.136 0.000 2.349 98 L HA 0.717 5.056 4.340 -0.001 0.000 0.275 98 L C 0.223 177.173 176.870 0.134 0.000 1.115 98 L CA -0.219 54.694 54.840 0.122 0.000 0.820 98 L CB 0.673 42.820 42.059 0.146 0.000 1.135 98 L HN 0.121 nan 8.230 nan 0.000 0.445 99 K N 5.526 125.980 120.400 0.091 0.000 2.530 99 K HA 0.716 5.035 4.320 -0.001 0.000 0.230 99 K C -0.960 175.669 176.600 0.048 0.000 1.002 99 K CA -0.362 55.980 56.287 0.092 0.000 1.014 99 K CB 1.261 33.803 32.500 0.071 0.000 1.286 99 K HN 0.749 nan 8.250 nan 0.000 0.480 100 A N 2.273 125.110 122.820 0.029 0.000 2.483 100 A HA 0.610 4.929 4.320 -0.001 0.000 0.286 100 A C -1.351 176.117 177.584 -0.194 0.000 1.207 100 A CA -0.793 51.157 52.037 -0.145 0.000 0.764 100 A CB 1.345 20.146 19.000 -0.333 0.000 1.341 100 A HN 0.508 nan 8.150 nan 0.000 0.428 101 K N 0.289 120.538 120.400 -0.252 0.000 2.182 101 K HA 0.589 4.908 4.320 -0.001 0.000 0.262 101 K C -1.933 174.492 176.600 -0.292 0.000 0.957 101 K CA -0.268 55.949 56.287 -0.116 0.000 0.842 101 K CB 0.725 33.208 32.500 -0.028 0.000 1.099 101 K HN 0.579 nan 8.250 nan 0.000 0.438 102 Y N 1.872 122.207 120.300 0.058 0.000 2.360 102 Y HA 0.447 4.996 4.550 -0.002 0.000 0.337 102 Y C -0.354 175.553 175.900 0.012 0.000 1.039 102 Y CA -0.836 57.278 58.100 0.023 0.000 1.109 102 Y CB 2.038 40.488 38.460 -0.017 0.000 1.201 102 Y HN 0.131 nan 8.280 nan 0.000 0.458 103 V N 3.556 123.533 119.914 0.105 0.000 2.638 103 V HA 0.316 4.435 4.120 -0.001 0.000 0.306 103 V C -1.196 174.926 176.094 0.047 0.000 1.052 103 V CA -1.348 61.038 62.300 0.144 0.000 0.885 103 V CB 1.508 33.467 31.823 0.227 0.000 0.999 103 V HN 0.551 nan 8.190 nan 0.000 0.424 104 Y N 2.232 122.631 120.300 0.164 0.000 2.313 104 Y HA 0.445 4.994 4.550 -0.002 0.000 0.332 104 Y C 1.549 177.409 175.900 -0.067 0.000 1.071 104 Y CA 0.674 58.818 58.100 0.073 0.000 1.169 104 Y CB 1.758 40.238 38.460 0.033 0.000 1.192 104 Y HN 0.764 nan 8.280 nan 0.000 0.487 105 G N 0.714 109.498 108.800 -0.027 0.000 2.469 105 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.220 105 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.220 105 G C 1.679 176.199 174.900 -0.633 0.000 1.136 105 G CA 1.320 46.146 45.100 -0.457 0.000 0.759 105 G HN 0.681 nan 8.290 nan 0.000 0.562 106 S N 0.380 115.905 115.700 -0.293 0.000 2.442 106 S HA -0.052 4.418 4.470 -0.001 0.000 0.236 106 S C 1.868 176.305 174.600 -0.272 0.000 1.007 106 S CA 1.483 59.499 58.200 -0.306 0.000 0.965 106 S CB -0.243 62.833 63.200 -0.206 0.000 0.773 106 S HN 0.602 nan 8.310 nan 0.000 0.504 107 E N 0.575 120.675 120.200 -0.166 0.000 2.153 107 E HA -0.092 4.257 4.350 -0.001 0.000 0.194 107 E C 1.444 178.024 176.600 -0.033 0.000 0.988 107 E CA 1.692 58.081 56.400 -0.019 0.000 0.811 107 E CB -0.174 29.630 29.700 0.172 0.000 0.746 107 E HN 0.986 nan 8.360 nan 0.000 0.466 108 F N -2.358 117.425 119.950 -0.279 0.000 2.876 108 F HA 0.301 4.827 4.527 -0.002 0.000 0.344 108 F C 1.374 176.712 175.800 -0.770 0.000 1.029 108 F CA -0.494 57.222 58.000 -0.474 0.000 1.154 108 F CB -0.015 38.568 39.000 -0.694 0.000 1.040 108 F HN -0.278 nan 8.300 nan 0.000 0.576 109 Q N 1.511 120.493 119.800 -1.363 0.000 2.541 109 Q HA 0.161 4.500 4.340 -0.001 0.000 0.215 109 Q C 1.066 176.650 176.000 -0.693 0.000 0.977 109 Q CA 0.872 55.800 55.803 -1.458 0.000 0.934 109 Q CB 0.042 28.044 28.738 -1.226 0.000 0.988 109 Q HN 0.577 nan 8.270 nan 0.000 0.521 110 L N -0.232 120.736 121.223 -0.426 0.000 2.966 110 L HA 0.209 4.548 4.340 -0.001 0.000 0.262 110 L C -0.487 176.327 176.870 -0.094 0.000 1.165 110 L CA -0.421 54.296 54.840 -0.205 0.000 0.978 110 L CB 0.666 42.604 42.059 -0.202 0.000 1.337 110 L HN 0.004 nan 8.230 nan 0.000 0.563 111 D N 0.673 121.024 120.400 -0.082 0.000 2.399 111 D HA 0.041 4.680 4.640 -0.001 0.000 0.241 111 D C 1.049 177.403 176.300 0.090 0.000 1.133 111 D CA 0.153 54.168 54.000 0.024 0.000 0.890 111 D CB 1.085 41.926 40.800 0.068 0.000 1.201 111 D HN -0.045 nan 8.370 nan 0.000 0.432 112 K N 1.098 121.549 120.400 0.084 0.000 2.032 112 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 112 K C 1.434 178.103 176.600 0.114 0.000 1.048 112 K CA 1.463 57.805 56.287 0.091 0.000 0.927 112 K CB -0.033 32.513 32.500 0.077 0.000 0.712 112 K HN 0.566 nan 8.250 nan 0.000 0.441 113 D N 0.288 120.774 120.400 0.143 0.000 2.144 113 D HA -0.238 4.401 4.640 -0.001 0.000 0.199 113 D C 1.999 178.409 176.300 0.183 0.000 0.984 113 D CA 1.268 55.362 54.000 0.158 0.000 0.834 113 D CB -0.638 40.273 40.800 0.186 0.000 0.955 113 D HN 0.295 nan 8.370 nan 0.000 0.465 114 Y N 1.948 122.298 120.300 0.083 0.000 2.184 114 Y HA -0.136 4.413 4.550 -0.001 0.000 0.290 114 Y C 2.554 178.424 175.900 -0.051 0.000 1.129 114 Y CA 2.197 60.325 58.100 0.046 0.000 1.144 114 Y CB -0.475 37.971 38.460 -0.023 0.000 0.995 114 Y HN -0.076 nan 8.280 nan 0.000 0.513 115 T N 1.134 115.767 114.554 0.131 0.000 2.746 115 T HA -0.198 4.151 4.350 -0.001 0.000 0.267 115 T C 1.784 176.310 174.700 -0.290 0.000 1.039 115 T CA 1.505 63.535 62.100 -0.117 0.000 1.142 115 T CB -0.629 68.202 68.868 -0.062 0.000 0.866 115 T HN 0.259 nan 8.240 nan 0.000 0.444 116 L N 1.780 122.966 121.223 -0.063 0.000 2.131 116 L HA -0.005 4.334 4.340 -0.001 0.000 0.210 116 L C 1.998 178.846 176.870 -0.036 0.000 1.092 116 L CA 1.540 56.399 54.840 0.031 0.000 0.759 116 L CB -0.713 41.395 42.059 0.083 0.000 0.903 116 L HN 0.124 nan 8.230 nan 0.000 0.435 117 N N -1.365 117.268 118.700 -0.112 0.000 2.270 117 N HA -0.120 4.619 4.740 -0.001 0.000 0.181 117 N C 1.748 177.131 175.510 -0.211 0.000 1.016 117 N CA 1.170 54.133 53.050 -0.145 0.000 0.870 117 N CB 0.004 38.394 38.487 -0.161 0.000 0.979 117 N HN 0.208 nan 8.380 nan 0.000 0.431 118 V N 0.275 119.986 119.914 -0.339 0.000 2.255 118 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 118 V C 1.652 177.648 176.094 -0.164 0.000 1.051 118 V CA 1.583 63.693 62.300 -0.316 0.000 1.018 118 V CB -0.908 30.666 31.823 -0.417 0.000 0.641 118 V HN 0.282 nan 8.190 nan 0.000 0.445 119 Y N 0.718 120.997 120.300 -0.036 0.000 2.165 119 Y HA -0.187 4.364 4.550 0.002 0.000 0.286 119 Y C 2.666 178.551 175.900 -0.025 0.000 1.155 119 Y CA 1.182 59.271 58.100 -0.018 0.000 1.164 119 Y CB -0.865 37.591 38.460 -0.007 0.000 0.978 119 Y HN 0.164 nan 8.280 nan 0.000 0.513 120 R N -0.086 120.475 120.500 0.101 0.000 2.070 120 R HA -0.163 4.176 4.340 -0.001 0.000 0.233 120 R C 2.301 178.607 176.300 0.010 0.000 1.137 120 R CA 1.645 57.769 56.100 0.040 0.000 0.945 120 R CB -0.879 29.418 30.300 -0.004 0.000 0.845 120 R HN 0.343 nan 8.270 nan 0.000 0.430 121 L N 0.280 121.488 121.223 -0.026 0.000 2.042 121 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 121 L C 2.666 179.538 176.870 0.004 0.000 1.076 121 L CA 1.334 56.155 54.840 -0.032 0.000 0.749 121 L CB -0.640 41.379 42.059 -0.066 0.000 0.893 121 L HN 0.287 nan 8.230 nan 0.000 0.432 122 A N -0.599 122.240 122.820 0.033 0.000 2.019 122 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 122 A C 2.036 179.649 177.584 0.048 0.000 1.164 122 A CA 1.171 53.241 52.037 0.056 0.000 0.644 122 A CB -0.407 18.657 19.000 0.107 0.000 0.805 122 A HN 0.285 nan 8.150 nan 0.000 0.449 123 L N -1.104 120.146 121.223 0.045 0.000 2.478 123 L HA 0.099 4.438 4.340 -0.001 0.000 0.223 123 L C 1.566 178.447 176.870 0.018 0.000 1.140 123 L CA 1.561 56.419 54.840 0.030 0.000 0.842 123 L CB -0.444 41.632 42.059 0.029 0.000 0.953 123 L HN 0.324 nan 8.230 nan 0.000 0.452 124 K N -1.943 118.465 120.400 0.014 0.000 2.413 124 K HA 0.214 4.533 4.320 -0.001 0.000 0.204 124 K C -0.171 176.435 176.600 0.010 0.000 1.041 124 K CA 0.032 56.323 56.287 0.007 0.000 1.082 124 K CB 0.829 33.328 32.500 -0.002 0.000 0.871 124 K HN 0.044 nan 8.250 nan 0.000 0.535 125 T N 1.596 116.159 114.554 0.016 0.000 2.786 125 T HA 0.143 4.493 4.350 -0.001 0.000 0.283 125 T C -0.054 174.659 174.700 0.021 0.000 0.992 125 T CA -0.692 61.420 62.100 0.019 0.000 0.954 125 T CB 1.586 70.467 68.868 0.023 0.000 0.934 125 T HN 0.171 nan 8.240 nan 0.000 0.440 126 T N 1.801 116.367 114.554 0.019 0.000 2.899 126 T HA 0.220 4.569 4.350 -0.001 0.000 0.295 126 T C 1.340 176.053 174.700 0.021 0.000 1.033 126 T CA -0.942 61.169 62.100 0.018 0.000 1.084 126 T CB 0.538 69.415 68.868 0.015 0.000 0.979 126 T HN 0.282 nan 8.240 nan 0.000 0.532 127 L N 0.798 122.033 121.223 0.021 0.000 2.353 127 L HA -0.029 4.311 4.340 -0.001 0.000 0.220 127 L C 1.965 178.846 176.870 0.019 0.000 1.133 127 L CA 1.693 56.546 54.840 0.022 0.000 0.798 127 L CB -0.999 41.072 42.059 0.020 0.000 0.922 127 L HN 0.682 nan 8.230 nan 0.000 0.445 128 K N -0.327 120.083 120.400 0.016 0.000 2.029 128 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 128 K C 1.984 178.593 176.600 0.015 0.000 1.042 128 K CA 0.601 56.896 56.287 0.014 0.000 0.949 128 K CB -0.638 31.869 32.500 0.012 0.000 0.740 128 K HN 0.029 nan 8.250 nan 0.000 0.442 129 R N 1.526 122.035 120.500 0.016 0.000 2.117 129 R HA -0.074 4.265 4.340 -0.001 0.000 0.243 129 R C 1.991 178.303 176.300 0.020 0.000 1.143 129 R CA 1.734 57.844 56.100 0.018 0.000 0.968 129 R CB -0.683 29.628 30.300 0.019 0.000 0.863 129 R HN 0.286 nan 8.270 nan 0.000 0.444 130 A N -0.567 122.267 122.820 0.024 0.000 1.935 130 A HA 0.010 4.329 4.320 -0.001 0.000 0.214 130 A C 2.124 179.724 177.584 0.027 0.000 1.178 130 A CA 1.117 53.172 52.037 0.030 0.000 0.640 130 A CB -0.316 18.706 19.000 0.037 0.000 0.825 130 A HN 0.258 nan 8.150 nan 0.000 0.447 131 R N -0.244 120.268 120.500 0.021 0.000 2.148 131 R HA -0.010 4.329 4.340 -0.001 0.000 0.223 131 R C 2.035 178.340 176.300 0.007 0.000 1.088 131 R CA 1.188 57.297 56.100 0.015 0.000 0.985 131 R CB -0.458 29.849 30.300 0.012 0.000 0.880 131 R HN 0.416 nan 8.270 nan 0.000 0.451 132 R N 0.647 121.151 120.500 0.008 0.000 2.171 132 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 132 R C 0.687 176.985 176.300 -0.004 0.000 1.116 132 R CA 2.114 58.216 56.100 0.003 0.000 0.901 132 R CB -0.866 29.438 30.300 0.007 0.000 0.850 132 R HN 0.409 nan 8.270 nan 0.000 0.431 143 N N 1.508 120.204 118.700 -0.005 0.000 2.623 143 N HA 0.543 5.282 4.740 -0.001 0.000 0.256 143 N C -2.947 172.561 175.510 -0.003 0.000 1.045 143 N CA -1.728 51.320 53.050 -0.003 0.000 0.863 143 N CB 1.310 39.797 38.487 -0.000 0.000 1.182 143 N HN -0.287 nan 8.380 nan 0.000 0.523 144 P HA -0.100 nan 4.420 nan 0.000 0.259 144 P C -0.490 176.812 177.300 0.003 0.000 1.163 144 P CA 0.377 63.475 63.100 -0.003 0.000 0.760 144 P CB 0.469 32.170 31.700 0.000 0.000 0.762 145 K N 2.107 122.509 120.400 0.002 0.000 2.123 145 K HA 0.224 4.543 4.320 -0.001 0.000 0.248 145 K C 1.228 177.843 176.600 0.025 0.000 0.969 145 K CA -0.782 55.513 56.287 0.013 0.000 0.882 145 K CB 1.074 33.580 32.500 0.010 0.000 1.080 145 K HN -0.007 nan 8.250 nan 0.000 0.441 146 V N 1.362 121.299 119.914 0.039 0.000 2.407 146 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 146 V C 2.292 178.432 176.094 0.076 0.000 1.055 146 V CA 2.322 64.654 62.300 0.054 0.000 1.049 146 V CB -0.937 30.921 31.823 0.059 0.000 0.662 146 V HN 0.894 nan 8.190 nan 0.000 0.455 147 A N 0.104 122.976 122.820 0.087 0.000 1.958 147 A HA -0.331 3.988 4.320 -0.001 0.000 0.221 147 A C 2.152 179.822 177.584 0.144 0.000 1.178 147 A CA 2.278 54.400 52.037 0.142 0.000 0.642 147 A CB -0.576 18.503 19.000 0.132 0.000 0.816 147 A HN 0.653 nan 8.150 nan 0.000 0.453 148 E N -0.545 119.683 120.200 0.048 0.000 2.160 148 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 148 E C 1.819 178.462 176.600 0.071 0.000 0.991 148 E CA 1.610 58.018 56.400 0.013 0.000 0.810 148 E CB -0.321 29.366 29.700 -0.021 0.000 0.742 148 E HN 0.731 nan 8.360 nan 0.000 0.466 149 V N -2.044 117.919 119.914 0.081 0.000 3.506 149 V HA 0.071 4.190 4.120 -0.001 0.000 0.263 149 V C 1.734 177.893 176.094 0.108 0.000 1.203 149 V CA 0.491 62.839 62.300 0.081 0.000 1.133 149 V CB -0.210 31.648 31.823 0.059 0.000 0.802 149 V HN 0.144 nan 8.190 nan 0.000 0.459 150 I N -1.237 119.422 120.570 0.148 0.000 2.429 150 I HA -0.023 4.146 4.170 -0.001 0.000 0.247 150 I C 2.493 178.722 176.117 0.186 0.000 1.099 150 I CA 1.224 62.614 61.300 0.149 0.000 1.422 150 I CB -0.335 37.758 38.000 0.156 0.000 1.112 150 I HN 0.211 nan 8.210 nan 0.000 0.430 151 Y N 2.216 122.564 120.300 0.080 0.000 2.062 151 Y HA -0.248 4.301 4.550 -0.002 0.000 0.273 151 Y C -0.270 175.673 175.900 0.072 0.000 1.206 151 Y CA 2.500 60.657 58.100 0.096 0.000 1.125 151 Y CB -1.820 36.682 38.460 0.069 0.000 0.951 151 Y HN 0.211 nan 8.280 nan 0.000 0.501 152 P HA -0.138 nan 4.420 nan 0.000 0.221 152 P C 1.630 178.979 177.300 0.082 0.000 1.150 152 P CA 1.818 64.987 63.100 0.116 0.000 0.800 152 P CB -0.354 31.396 31.700 0.084 0.000 0.787 153 I N -3.689 116.924 120.570 0.071 0.000 2.500 153 I HA -0.036 4.133 4.170 -0.001 0.000 0.252 153 I C 2.347 178.474 176.117 0.016 0.000 1.142 153 I CA 1.289 62.609 61.300 0.033 0.000 1.451 153 I CB -0.900 37.110 38.000 0.016 0.000 1.093 153 I HN -0.283 nan 8.210 nan 0.000 0.430 154 M N 0.100 119.723 119.600 0.038 0.000 2.159 154 M HA -0.208 4.271 4.480 -0.001 0.000 0.263 154 M C 2.458 178.839 176.300 0.135 0.000 1.063 154 M CA 2.023 57.366 55.300 0.072 0.000 1.110 154 M CB -0.385 32.265 32.600 0.083 0.000 1.374 154 M HN 0.464 nan 8.290 nan 0.000 0.411 155 Q N 0.065 119.931 119.800 0.111 0.000 2.084 155 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 155 Q C 1.851 177.953 176.000 0.171 0.000 0.978 155 Q CA 1.647 57.541 55.803 0.151 0.000 0.844 155 Q CB 0.065 28.874 28.738 0.118 0.000 0.898 155 Q HN 0.353 nan 8.270 nan 0.000 0.426 156 V N 1.390 121.377 119.914 0.121 0.000 2.343 156 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 156 V C 2.101 178.254 176.094 0.098 0.000 1.051 156 V CA 1.941 64.306 62.300 0.109 0.000 1.036 156 V CB -0.842 31.016 31.823 0.059 0.000 0.654 156 V HN 0.453 nan 8.190 nan 0.000 0.451 157 N N 0.411 119.138 118.700 0.045 0.000 2.166 157 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 157 N C 1.480 177.112 175.510 0.204 0.000 1.019 157 N CA 1.452 54.500 53.050 -0.004 0.000 0.856 157 N CB -0.296 37.977 38.487 -0.357 0.000 0.993 157 N HN 0.451 nan 8.380 nan 0.000 0.426 158 D N -0.056 120.511 120.400 0.278 0.000 2.144 158 D HA -0.074 4.565 4.640 -0.001 0.000 0.199 158 D C 1.945 178.271 176.300 0.044 0.000 0.984 158 D CA 0.658 54.832 54.000 0.289 0.000 0.834 158 D CB -0.138 40.815 40.800 0.254 0.000 0.955 158 D HN 0.399 nan 8.370 nan 0.000 0.465 159 I N 0.204 120.817 120.570 0.071 0.000 2.315 159 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 159 I C 2.451 178.596 176.117 0.048 0.000 1.117 159 I CA 0.903 62.220 61.300 0.028 0.000 1.404 159 I CB -0.240 37.848 38.000 0.146 0.000 1.071 159 I HN 0.165 nan 8.210 nan 0.000 0.419 160 H N 0.183 119.260 119.070 0.011 0.000 2.276 160 H HA -0.257 4.299 4.556 -0.001 0.000 0.301 160 H C 2.350 177.665 175.328 -0.022 0.000 1.073 160 H CA 2.120 58.166 56.048 -0.004 0.000 1.311 160 H CB -0.216 29.548 29.762 0.003 0.000 1.379 160 H HN 0.278 nan 8.280 nan 0.000 0.494 161 Y N 1.503 121.725 120.300 -0.129 0.000 2.097 161 Y HA -0.211 4.338 4.550 -0.002 0.000 0.282 161 Y C 2.590 178.276 175.900 -0.355 0.000 1.152 161 Y CA 1.758 59.712 58.100 -0.243 0.000 1.136 161 Y CB -0.491 37.909 38.460 -0.099 0.000 0.975 161 Y HN 0.146 nan 8.280 nan 0.000 0.498 162 L N -0.092 121.015 121.223 -0.194 0.000 2.633 162 L HA 0.006 4.345 4.340 -0.001 0.000 0.235 162 L C 1.845 178.565 176.870 -0.251 0.000 1.163 162 L CA 0.767 55.436 54.840 -0.285 0.000 0.859 162 L CB -1.087 40.758 42.059 -0.357 0.000 0.973 162 L HN 0.573 nan 8.230 nan 0.000 0.451 163 G N 0.692 109.343 108.800 -0.248 0.000 2.244 163 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.274 163 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.274 163 G C 0.571 175.410 174.900 -0.102 0.000 1.002 163 G CA 0.549 45.534 45.100 -0.191 0.000 0.740 163 G HN 0.357 nan 8.290 nan 0.000 0.516 164 V N -3.298 116.574 119.914 -0.069 0.000 3.287 164 V HA 0.423 4.542 4.120 -0.001 0.000 0.306 164 V C 1.114 177.231 176.094 0.039 0.000 1.103 164 V CA 0.685 62.994 62.300 0.014 0.000 1.159 164 V CB 1.026 32.905 31.823 0.095 0.000 1.036 164 V HN 0.116 nan 8.190 nan 0.000 0.487 165 D N 0.741 121.191 120.400 0.082 0.000 2.338 165 D HA 0.198 4.837 4.640 -0.001 0.000 0.208 165 D C 0.203 176.567 176.300 0.107 0.000 0.997 165 D CA 0.857 54.911 54.000 0.091 0.000 0.880 165 D CB 1.117 41.986 40.800 0.115 0.000 0.980 165 D HN 0.438 nan 8.370 nan 0.000 0.509 166 V N 0.805 120.792 119.914 0.122 0.000 2.709 166 V HA 0.633 4.752 4.120 -0.001 0.000 0.308 166 V C -0.724 175.367 176.094 -0.005 0.000 1.062 166 V CA -0.956 61.356 62.300 0.019 0.000 0.901 166 V CB 1.999 33.786 31.823 -0.059 0.000 1.003 166 V HN 0.068 nan 8.190 nan 0.000 0.425 167 A N 4.501 127.253 122.820 -0.114 0.000 2.318 167 A HA 0.902 5.221 4.320 -0.001 0.000 0.317 167 A C -0.908 176.481 177.584 -0.325 0.000 1.159 167 A CA -0.505 51.426 52.037 -0.176 0.000 0.799 167 A CB 1.476 20.376 19.000 -0.167 0.000 1.194 167 A HN 0.696 nan 8.150 nan 0.000 0.479 168 V N 1.241 120.940 119.914 -0.360 0.000 2.715 168 V HA 0.962 5.081 4.120 -0.001 0.000 0.310 168 V C 0.636 176.603 176.094 -0.211 0.000 1.054 168 V CA 0.219 62.355 62.300 -0.273 0.000 0.928 168 V CB 1.584 33.230 31.823 -0.295 0.000 1.007 168 V HN 1.575 nan 8.190 nan 0.000 0.437 169 G N 1.159 109.927 108.800 -0.054 0.000 2.349 169 G HA2 0.573 4.532 3.960 -0.001 0.000 0.294 169 G HA3 0.573 4.532 3.960 -0.001 0.000 0.294 169 G C -0.389 174.516 174.900 0.009 0.000 1.380 169 G CA -0.115 44.959 45.100 -0.043 0.000 0.811 169 G HN 1.030 nan 8.290 nan 0.000 0.519 170 G N -0.753 108.008 108.800 -0.065 0.000 2.606 170 G HA2 0.426 4.385 3.960 -0.001 0.000 0.252 170 G HA3 0.426 4.385 3.960 -0.001 0.000 0.252 170 G C 1.094 175.889 174.900 -0.175 0.000 1.206 170 G CA -0.439 44.608 45.100 -0.088 0.000 0.861 170 G HN 0.430 nan 8.290 nan 0.000 0.561 171 M N 0.086 119.579 119.600 -0.178 0.000 2.446 171 M HA -0.052 4.427 4.480 -0.001 0.000 0.263 171 M C 2.313 178.441 176.300 -0.288 0.000 1.066 171 M CA 1.001 56.130 55.300 -0.285 0.000 1.087 171 M CB -0.887 31.635 32.600 -0.130 0.000 1.406 171 M HN 0.784 nan 8.290 nan 0.000 0.459 172 E N 0.728 120.808 120.200 -0.200 0.000 2.031 172 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 172 E C 1.220 177.705 176.600 -0.192 0.000 0.994 172 E CA 1.057 57.363 56.400 -0.157 0.000 0.800 172 E CB -0.628 29.008 29.700 -0.107 0.000 0.752 172 E HN 0.631 nan 8.360 nan 0.000 0.447 173 Q N 1.648 121.305 119.800 -0.238 0.000 2.894 173 Q HA 0.157 4.496 4.340 -0.001 0.000 0.358 173 Q C 0.867 176.620 176.000 -0.411 0.000 1.155 173 Q CA -0.217 55.421 55.803 -0.276 0.000 0.960 173 Q CB 0.095 28.678 28.738 -0.259 0.000 1.428 173 Q HN 0.375 nan 8.270 nan 0.000 0.437 174 R N 0.705 120.979 120.500 -0.376 0.000 2.246 174 R HA 0.016 4.355 4.340 -0.001 0.000 0.199 174 R C 1.162 177.447 176.300 -0.025 0.000 0.984 174 R CA 0.268 56.174 56.100 -0.323 0.000 1.015 174 R CB 0.145 30.184 30.300 -0.435 0.000 0.930 174 R HN 0.099 nan 8.270 nan 0.000 0.475 175 K N 0.825 121.178 120.400 -0.079 0.000 2.356 175 K HA 0.078 4.398 4.320 -0.001 0.000 0.195 175 K C 1.713 178.302 176.600 -0.018 0.000 1.037 175 K CA 0.298 56.574 56.287 -0.018 0.000 1.014 175 K CB 0.124 32.608 32.500 -0.027 0.000 0.815 175 K HN 0.170 nan 8.250 nan 0.000 0.507 176 I N 1.666 122.175 120.570 -0.101 0.000 2.546 176 I HA -0.132 4.037 4.170 -0.001 0.000 0.255 176 I C 1.482 177.600 176.117 0.002 0.000 1.163 176 I CA 1.177 62.424 61.300 -0.089 0.000 1.457 176 I CB -1.128 36.758 38.000 -0.191 0.000 1.092 176 I HN 0.271 nan 8.210 nan 0.000 0.434 177 H N -0.499 118.622 119.070 0.086 0.000 2.548 177 H HA 0.156 4.711 4.556 -0.001 0.000 0.265 177 H C 2.183 177.556 175.328 0.074 0.000 0.969 177 H CA 0.068 56.174 56.048 0.097 0.000 1.155 177 H CB 0.380 30.232 29.762 0.151 0.000 1.394 177 H HN 0.206 nan 8.280 nan 0.000 0.570 178 M N -0.082 119.615 119.600 0.161 0.000 2.334 178 M HA -0.074 4.405 4.480 -0.001 0.000 0.266 178 M C 1.791 178.140 176.300 0.080 0.000 1.082 178 M CA 0.976 56.339 55.300 0.105 0.000 1.141 178 M CB 0.142 32.786 32.600 0.075 0.000 1.380 178 M HN 0.310 nan 8.290 nan 0.000 0.440 179 L N -0.053 121.216 121.223 0.077 0.000 2.017 179 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 179 L C 2.835 179.742 176.870 0.062 0.000 1.073 179 L CA 1.238 56.113 54.840 0.059 0.000 0.745 179 L CB -0.738 41.353 42.059 0.053 0.000 0.894 179 L HN 0.281 nan 8.230 nan 0.000 0.432 180 A N 1.099 123.974 122.820 0.092 0.000 1.859 180 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 180 A C 2.279 179.899 177.584 0.061 0.000 1.198 180 A CA 2.296 54.386 52.037 0.088 0.000 0.629 180 A CB -0.736 18.343 19.000 0.133 0.000 0.830 180 A HN 0.529 nan 8.150 nan 0.000 0.446 181 R N -0.180 120.359 120.500 0.064 0.000 2.127 181 R HA -0.162 4.178 4.340 -0.001 0.000 0.238 181 R C 1.758 178.078 176.300 0.033 0.000 1.134 181 R CA 1.656 57.783 56.100 0.044 0.000 0.975 181 R CB -0.603 29.724 30.300 0.044 0.000 0.865 181 R HN 0.680 nan 8.270 nan 0.000 0.447 182 E N 1.099 121.320 120.200 0.034 0.000 2.046 182 E HA -0.039 4.310 4.350 -0.001 0.000 0.190 182 E C 2.006 178.614 176.600 0.013 0.000 0.982 182 E CA 0.988 57.402 56.400 0.023 0.000 0.800 182 E CB 0.023 29.738 29.700 0.025 0.000 0.756 182 E HN 0.329 nan 8.360 nan 0.000 0.449 183 L N 0.627 121.856 121.223 0.011 0.000 2.529 183 L HA 0.158 4.497 4.340 -0.001 0.000 0.223 183 L C 0.570 177.421 176.870 -0.031 0.000 1.113 183 L CA -0.006 54.828 54.840 -0.010 0.000 0.861 183 L CB 0.232 42.283 42.059 -0.014 0.000 1.012 183 L HN -0.019 nan 8.230 nan 0.000 0.461 184 L N 0.055 121.271 121.223 -0.013 0.000 2.334 184 L HA 0.326 4.665 4.340 -0.001 0.000 0.273 184 L C -1.072 175.800 176.870 0.004 0.000 1.013 184 L CA -1.678 53.149 54.840 -0.021 0.000 0.816 184 L CB 1.096 43.169 42.059 0.023 0.000 1.278 184 L HN -0.212 nan 8.230 nan 0.000 0.431 185 P HA -0.175 nan 4.420 nan 0.000 0.215 185 P C 0.125 177.441 177.300 0.026 0.000 1.157 185 P CA 1.157 64.267 63.100 0.017 0.000 0.868 185 P CB 0.245 31.959 31.700 0.023 0.000 0.788 186 K N 1.075 121.501 120.400 0.044 0.000 2.276 186 K HA 0.139 4.458 4.320 -0.001 0.000 0.283 186 K C 0.037 176.657 176.600 0.033 0.000 1.044 186 K CA -0.476 55.831 56.287 0.034 0.000 0.944 186 K CB 0.592 33.113 32.500 0.035 0.000 1.012 186 K HN -0.184 nan 8.250 nan 0.000 0.472 187 K N 4.130 124.543 120.400 0.022 0.000 2.234 187 K HA 0.158 4.477 4.320 -0.001 0.000 0.282 187 K C -0.592 176.019 176.600 0.018 0.000 1.039 187 K CA -0.788 55.512 56.287 0.021 0.000 0.928 187 K CB 1.044 33.553 32.500 0.015 0.000 1.039 187 K HN 0.532 nan 8.250 nan 0.000 0.470 188 V N 1.251 121.174 119.914 0.015 0.000 2.547 188 V HA 0.437 4.556 4.120 -0.001 0.000 0.299 188 V C -0.136 175.941 176.094 -0.028 0.000 1.040 188 V CA -1.033 61.269 62.300 0.004 0.000 0.913 188 V CB 1.589 33.418 31.823 0.010 0.000 0.992 188 V HN 0.391 nan 8.190 nan 0.000 0.449 189 V N 3.236 123.132 119.914 -0.030 0.000 2.488 189 V HA 0.221 4.340 4.120 -0.001 0.000 0.277 189 V C 0.401 176.399 176.094 -0.161 0.000 1.046 189 V CA -0.032 62.230 62.300 -0.063 0.000 0.986 189 V CB 0.766 32.580 31.823 -0.016 0.000 0.989 189 V HN 1.113 nan 8.190 nan 0.000 0.475 190 C N 6.530 125.687 119.300 -0.238 0.000 2.341 190 C HA 0.627 5.086 4.460 -0.001 0.000 0.338 190 C C 0.168 174.889 174.990 -0.448 0.000 1.257 190 C CA -0.706 58.055 59.018 -0.429 0.000 1.883 190 C CB 0.146 27.580 27.740 -0.510 0.000 2.334 190 C HN 0.701 nan 8.230 nan 0.000 0.524 191 I N 2.606 122.917 120.570 -0.431 0.000 2.418 191 I HA 0.318 4.487 4.170 -0.001 0.000 0.287 191 I C -0.460 175.512 176.117 -0.240 0.000 1.008 191 I CA -0.221 60.876 61.300 -0.338 0.000 1.104 191 I CB 0.982 38.820 38.000 -0.269 0.000 1.264 191 I HN 0.742 nan 8.210 nan 0.000 0.438 192 H N 5.084 124.099 119.070 -0.091 0.000 2.459 192 H HA 0.401 4.956 4.556 -0.002 0.000 0.332 192 H C -0.576 174.686 175.328 -0.109 0.000 1.094 192 H CA -0.995 55.010 56.048 -0.073 0.000 1.224 192 H CB 1.352 31.096 29.762 -0.029 0.000 1.449 192 H HN 0.457 nan 8.280 nan 0.000 0.484 193 N N 4.071 122.773 118.700 0.002 0.000 2.487 193 N HA 0.181 4.920 4.740 -0.001 0.000 0.292 193 N C -2.489 172.948 175.510 -0.121 0.000 1.108 193 N CA -1.718 51.267 53.050 -0.109 0.000 0.956 193 N CB 1.398 39.791 38.487 -0.156 0.000 1.176 193 N HN 0.425 nan 8.380 nan 0.000 0.484 194 P HA 0.031 nan 4.420 nan 0.000 0.270 194 P C -0.390 176.821 177.300 -0.149 0.000 1.223 194 P CA -0.145 62.861 63.100 -0.158 0.000 0.785 194 P CB 0.786 32.367 31.700 -0.198 0.000 0.923 195 V N 3.205 123.075 119.914 -0.073 0.000 2.407 195 V HA 0.181 4.300 4.120 -0.001 0.000 0.278 195 V C 0.807 176.900 176.094 -0.002 0.000 1.037 195 V CA -0.596 61.679 62.300 -0.042 0.000 0.900 195 V CB 0.716 32.522 31.823 -0.030 0.000 0.983 195 V HN 0.356 nan 8.190 nan 0.000 0.459 196 L N 3.987 125.220 121.223 0.017 0.000 2.397 196 L HA 0.311 4.650 4.340 -0.001 0.000 0.271 196 L C 0.724 177.632 176.870 0.064 0.000 1.148 196 L CA -0.010 54.877 54.840 0.078 0.000 0.825 196 L CB 0.950 43.082 42.059 0.122 0.000 1.117 196 L HN 0.598 nan 8.230 nan 0.000 0.456 197 T N 1.819 116.427 114.554 0.089 0.000 2.869 197 T HA 0.255 4.604 4.350 -0.001 0.000 0.295 197 T C 0.616 175.353 174.700 0.061 0.000 0.987 197 T CA -0.412 61.728 62.100 0.067 0.000 1.109 197 T CB 1.321 70.243 68.868 0.092 0.000 0.932 197 T HN 0.768 nan 8.240 nan 0.000 0.518 198 G N 1.604 110.422 108.800 0.030 0.000 2.630 198 G HA2 0.207 4.166 3.960 -0.001 0.000 0.236 198 G HA3 0.207 4.166 3.960 -0.001 0.000 0.236 198 G C 1.188 176.117 174.900 0.047 0.000 1.248 198 G CA -0.610 44.506 45.100 0.026 0.000 0.844 198 G HN 0.832 nan 8.290 nan 0.000 0.588 199 L N 0.535 121.784 121.223 0.042 0.000 2.129 199 L HA -0.133 4.207 4.340 -0.001 0.000 0.212 199 L C 2.594 179.513 176.870 0.082 0.000 1.087 199 L CA 1.773 56.646 54.840 0.056 0.000 0.757 199 L CB -0.201 41.866 42.059 0.013 0.000 0.896 199 L HN 0.774 nan 8.230 nan 0.000 0.434 200 D N -0.971 119.452 120.400 0.039 0.000 2.347 200 D HA -0.040 4.599 4.640 -0.001 0.000 0.213 200 D C 1.485 177.740 176.300 -0.076 0.000 0.985 200 D CA 1.059 55.072 54.000 0.022 0.000 0.879 200 D CB 0.418 41.211 40.800 -0.011 0.000 0.919 200 D HN 0.320 nan 8.370 nan 0.000 0.526 201 G N 0.128 108.878 108.800 -0.083 0.000 2.184 201 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.206 201 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.206 201 G C 0.200 174.982 174.900 -0.196 0.000 0.995 201 G CA 0.106 45.044 45.100 -0.269 0.000 0.651 201 G HN 0.408 nan 8.290 nan 0.000 0.511 210 G N 0.651 109.546 108.800 0.159 0.000 3.324 210 G HA2 0.014 3.973 3.960 -0.001 0.000 0.251 210 G HA3 0.014 3.973 3.960 -0.001 0.000 0.251 210 G C 0.219 175.022 174.900 -0.161 0.000 1.072 210 G CA -0.119 44.986 45.100 0.009 0.000 0.787 210 G HN -0.028 nan 8.290 nan 0.000 0.537 211 N N 1.107 119.802 118.700 -0.009 0.000 2.575 211 N HA 0.260 4.999 4.740 -0.001 0.000 0.275 211 N C -0.896 174.622 175.510 0.012 0.000 1.202 211 N CA -0.339 52.691 53.050 -0.035 0.000 0.945 211 N CB -0.023 38.470 38.487 0.011 0.000 1.247 211 N HN 0.475 nan 8.380 nan 0.000 0.510 212 F N -1.524 118.409 119.950 -0.029 0.000 2.576 212 F HA 0.681 5.207 4.527 -0.001 0.000 0.313 212 F C -0.621 175.188 175.800 0.016 0.000 1.078 212 F CA -1.406 56.569 58.000 -0.041 0.000 0.921 212 F CB 1.126 40.082 39.000 -0.073 0.000 1.232 212 F HN -0.249 nan 8.300 nan 0.000 0.459 213 I N 3.142 123.830 120.570 0.197 0.000 2.355 213 I HA 0.559 4.728 4.170 -0.001 0.000 0.288 213 I C 0.033 176.328 176.117 0.296 0.000 0.999 213 I CA -0.970 60.398 61.300 0.112 0.000 1.163 213 I CB 1.478 39.495 38.000 0.028 0.000 1.316 213 I HN 0.965 nan 8.210 nan 0.000 0.454 214 A N 5.334 128.352 122.820 0.330 0.000 2.388 214 A HA 0.308 4.627 4.320 -0.001 0.000 0.257 214 A C 1.210 178.859 177.584 0.109 0.000 1.095 214 A CA -0.444 51.771 52.037 0.296 0.000 0.791 214 A CB 0.849 20.044 19.000 0.324 0.000 1.029 214 A HN 0.782 nan 8.150 nan 0.000 0.489 215 V N -0.385 119.553 119.914 0.040 0.000 2.867 215 V HA -0.088 4.032 4.120 -0.001 0.000 0.260 215 V C 0.893 176.952 176.094 -0.059 0.000 1.099 215 V CA 2.186 64.441 62.300 -0.077 0.000 1.122 215 V CB -0.754 30.949 31.823 -0.200 0.000 0.708 215 V HN 0.860 nan 8.190 nan 0.000 0.490 216 D N -1.509 118.891 120.400 -0.000 0.000 2.462 216 D HA 0.110 4.749 4.640 -0.001 0.000 0.221 216 D C 0.012 176.325 176.300 0.022 0.000 1.173 216 D CA -0.457 53.547 54.000 0.007 0.000 0.831 216 D CB -0.318 40.502 40.800 0.033 0.000 1.001 216 D HN 0.398 nan 8.370 nan 0.000 0.499 217 D N 1.108 121.526 120.400 0.030 0.000 2.382 217 D HA 0.069 4.708 4.640 -0.001 0.000 0.240 217 D C 0.708 177.009 176.300 0.001 0.000 1.146 217 D CA 0.152 54.166 54.000 0.023 0.000 0.897 217 D CB 1.335 42.147 40.800 0.020 0.000 1.197 217 D HN 0.224 nan 8.370 nan 0.000 0.432 218 S N 1.068 116.766 115.700 -0.003 0.000 2.603 218 S HA 0.240 4.709 4.470 -0.001 0.000 0.268 218 S C -1.902 172.690 174.600 -0.012 0.000 1.317 218 S CA -1.002 57.193 58.200 -0.009 0.000 1.012 218 S CB 1.561 64.755 63.200 -0.009 0.000 0.926 218 S HN 0.124 nan 8.310 nan 0.000 0.539 219 P HA -0.057 nan 4.420 nan 0.000 0.219 219 P C 0.960 178.252 177.300 -0.014 0.000 1.146 219 P CA 1.098 64.191 63.100 -0.012 0.000 0.808 219 P CB 0.063 31.757 31.700 -0.010 0.000 0.779 220 E N -0.173 120.018 120.200 -0.015 0.000 2.028 220 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 220 E C 1.937 178.524 176.600 -0.022 0.000 0.988 220 E CA 1.250 57.640 56.400 -0.017 0.000 0.799 220 E CB -0.851 28.840 29.700 -0.015 0.000 0.755 220 E HN 0.375 nan 8.360 nan 0.000 0.447 221 E N 0.203 120.389 120.200 -0.024 0.000 2.118 221 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 221 E C 2.139 178.714 176.600 -0.041 0.000 0.992 221 E CA 0.951 57.329 56.400 -0.036 0.000 0.804 221 E CB -0.200 29.479 29.700 -0.036 0.000 0.741 221 E HN 0.262 nan 8.360 nan 0.000 0.458 222 I N 0.890 121.442 120.570 -0.031 0.000 2.142 222 I HA -0.286 3.883 4.170 -0.001 0.000 0.240 222 I C 2.523 178.624 176.117 -0.026 0.000 1.078 222 I CA 1.190 62.472 61.300 -0.030 0.000 1.343 222 I CB -0.323 37.664 38.000 -0.022 0.000 1.046 222 I HN 0.042 nan 8.210 nan 0.000 0.405 223 R N 0.949 121.437 120.500 -0.020 0.000 2.091 223 R HA -0.183 4.157 4.340 -0.001 0.000 0.238 223 R C 2.459 178.748 176.300 -0.019 0.000 1.136 223 R CA 1.609 57.699 56.100 -0.016 0.000 0.959 223 R CB -0.650 29.641 30.300 -0.015 0.000 0.856 223 R HN 0.400 nan 8.270 nan 0.000 0.437 224 A N 1.820 124.625 122.820 -0.025 0.000 1.851 224 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 224 A C 2.031 179.596 177.584 -0.032 0.000 1.195 224 A CA 1.602 53.622 52.037 -0.027 0.000 0.622 224 A CB -0.425 18.555 19.000 -0.033 0.000 0.831 224 A HN 0.218 nan 8.150 nan 0.000 0.444 225 K N -0.676 119.695 120.400 -0.048 0.000 2.152 225 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 225 K C 1.819 178.401 176.600 -0.030 0.000 1.048 225 K CA 1.310 57.561 56.287 -0.059 0.000 0.933 225 K CB -0.272 32.170 32.500 -0.096 0.000 0.721 225 K HN 0.429 nan 8.250 nan 0.000 0.447 226 I N 1.352 121.911 120.570 -0.019 0.000 2.233 226 I HA -0.237 3.933 4.170 -0.001 0.000 0.243 226 I C 2.352 178.473 176.117 0.006 0.000 1.093 226 I CA 1.317 62.616 61.300 -0.002 0.000 1.380 226 I CB -0.828 37.172 38.000 -0.001 0.000 1.067 226 I HN 0.195 nan 8.210 nan 0.000 0.413 227 K N 2.050 122.450 120.400 0.001 0.000 2.044 227 K HA -0.230 4.090 4.320 -0.001 0.000 0.210 227 K C 1.895 178.504 176.600 0.015 0.000 1.049 227 K CA 2.192 58.483 56.287 0.007 0.000 0.927 227 K CB -0.068 32.432 32.500 0.000 0.000 0.713 227 K HN 0.384 nan 8.250 nan 0.000 0.443 228 K N -0.140 120.266 120.400 0.011 0.000 2.525 228 K HA 0.150 4.469 4.320 -0.001 0.000 0.192 228 K C 0.254 176.879 176.600 0.042 0.000 1.029 228 K CA 0.362 56.662 56.287 0.021 0.000 1.029 228 K CB 0.152 32.656 32.500 0.007 0.000 0.814 228 K HN 0.085 nan 8.250 nan 0.000 0.503 229 A N 1.532 124.379 122.820 0.045 0.000 2.407 229 A HA 0.083 4.402 4.320 -0.001 0.000 0.248 229 A C -0.691 176.966 177.584 0.123 0.000 1.082 229 A CA -0.504 51.581 52.037 0.079 0.000 0.785 229 A CB -0.129 18.908 19.000 0.062 0.000 1.020 229 A HN 0.385 nan 8.150 nan 0.000 0.489 230 Y N 0.596 120.914 120.300 0.031 0.000 2.597 230 Y HA 0.299 4.848 4.550 -0.001 0.000 0.336 230 Y C 0.430 176.368 175.900 0.062 0.000 1.216 230 Y CA 0.461 58.588 58.100 0.045 0.000 1.463 230 Y CB 0.629 39.114 38.460 0.041 0.000 1.303 230 Y HN 0.842 nan 8.280 nan 0.000 0.576 231 C N 9.462 128.435 119.300 -0.545 0.000 2.299 231 C HA 0.206 4.665 4.460 -0.001 0.000 0.344 231 C C -2.850 172.005 174.990 -0.224 0.000 0.710 231 C CA -1.216 57.609 59.018 -0.322 0.000 0.785 231 C CB -1.454 26.249 27.740 -0.061 0.000 1.371 231 C HN 0.818 nan 8.230 nan 0.000 0.728 232 P HA 0.298 nan 4.420 nan 0.000 0.268 232 P C 0.152 177.442 177.300 -0.016 0.000 1.204 232 P CA 0.673 63.675 63.100 -0.163 0.000 0.768 232 P CB 0.857 32.459 31.700 -0.163 0.000 0.842 233 A N 2.811 125.579 122.820 -0.085 0.000 2.520 233 A HA 0.439 4.759 4.320 -0.001 0.000 0.245 233 A C 1.556 178.909 177.584 -0.384 0.000 1.072 233 A CA 0.748 52.612 52.037 -0.289 0.000 0.761 233 A CB -1.121 17.758 19.000 -0.201 0.000 1.004 233 A HN 0.885 nan 8.150 nan 0.000 0.499 234 G N 1.157 109.486 108.800 -0.784 0.000 2.417 234 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.233 234 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.233 234 G C 0.455 175.266 174.900 -0.148 0.000 1.103 234 G CA 0.209 45.032 45.100 -0.461 0.000 0.647 234 G HN 1.463 nan 8.290 nan 0.000 0.512 235 V N 1.555 121.472 119.914 0.005 0.000 2.508 235 V HA 0.438 4.557 4.120 -0.001 0.000 0.281 235 V C 1.488 177.780 176.094 0.330 0.000 1.041 235 V CA 0.593 62.980 62.300 0.144 0.000 1.016 235 V CB 1.604 33.488 31.823 0.102 0.000 0.984 235 V HN 0.289 nan 8.190 nan 0.000 0.478 236 V N 3.649 123.710 119.914 0.246 0.000 3.013 236 V HA 0.105 4.224 4.120 -0.001 0.000 0.238 236 V C 0.939 177.122 176.094 0.148 0.000 1.161 236 V CA 0.138 62.562 62.300 0.207 0.000 1.170 236 V CB 0.111 32.045 31.823 0.186 0.000 0.917 236 V HN 0.960 nan 8.190 nan 0.000 0.478 237 E N 1.561 121.845 120.200 0.139 0.000 2.415 237 E HA 0.196 4.545 4.350 -0.001 0.000 0.263 237 E C 1.112 177.806 176.600 0.156 0.000 0.995 237 E CA 0.707 57.183 56.400 0.126 0.000 0.915 237 E CB 0.239 30.001 29.700 0.103 0.000 0.951 237 E HN 0.501 nan 8.360 nan 0.000 0.449 238 G N 3.021 111.908 108.800 0.145 0.000 2.175 238 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.265 238 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.265 238 G C 0.205 175.263 174.900 0.264 0.000 0.979 238 G CA 0.445 45.647 45.100 0.170 0.000 0.663 238 G HN 0.693 nan 8.290 nan 0.000 0.533 239 N N 1.075 119.906 118.700 0.219 0.000 2.437 239 N HA 0.300 5.039 4.740 -0.001 0.000 0.243 239 N C -0.216 175.375 175.510 0.135 0.000 1.041 239 N CA -1.777 51.385 53.050 0.187 0.000 0.940 239 N CB 1.546 40.075 38.487 0.070 0.000 1.133 239 N HN 0.141 nan 8.380 nan 0.000 0.506 240 P HA -0.180 nan 4.420 nan 0.000 0.216 240 P C 1.517 178.873 177.300 0.093 0.000 1.153 240 P CA 0.914 64.097 63.100 0.138 0.000 0.858 240 P CB 0.496 32.286 31.700 0.149 0.000 0.789 241 I N -0.969 119.627 120.570 0.044 0.000 2.202 241 I HA -0.168 4.001 4.170 -0.001 0.000 0.242 241 I C 2.631 178.734 176.117 -0.023 0.000 1.091 241 I CA 1.327 62.629 61.300 0.003 0.000 1.368 241 I CB -1.513 36.462 38.000 -0.041 0.000 1.058 241 I HN -0.040 nan 8.210 nan 0.000 0.410 242 M N 0.383 119.927 119.600 -0.094 0.000 2.108 242 M HA -0.212 4.267 4.480 -0.001 0.000 0.261 242 M C 2.184 178.486 176.300 0.003 0.000 1.066 242 M CA 1.560 56.819 55.300 -0.067 0.000 1.107 242 M CB -1.132 31.396 32.600 -0.120 0.000 1.356 242 M HN 0.288 nan 8.290 nan 0.000 0.406 243 E N 0.174 120.371 120.200 -0.005 0.000 2.097 243 E HA -0.204 4.145 4.350 -0.001 0.000 0.196 243 E C 2.010 178.628 176.600 0.031 0.000 1.000 243 E CA 1.303 57.678 56.400 -0.041 0.000 0.804 243 E CB -0.177 29.620 29.700 0.161 0.000 0.740 243 E HN 0.478 nan 8.360 nan 0.000 0.454 244 I N 0.768 121.451 120.570 0.187 0.000 2.163 244 I HA -0.300 3.870 4.170 -0.001 0.000 0.243 244 I C 2.539 178.822 176.117 0.276 0.000 1.085 244 I CA 1.060 62.582 61.300 0.371 0.000 1.347 244 I CB -0.366 37.774 38.000 0.234 0.000 1.044 244 I HN 0.113 nan 8.210 nan 0.000 0.408 245 A N 0.591 123.492 122.820 0.135 0.000 1.940 245 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 245 A C 2.402 180.058 177.584 0.120 0.000 1.176 245 A CA 1.980 54.118 52.037 0.168 0.000 0.631 245 A CB -0.535 18.594 19.000 0.215 0.000 0.814 245 A HN 0.408 nan 8.150 nan 0.000 0.446 246 K N -1.999 118.184 120.400 -0.362 0.000 2.103 246 K HA -0.124 4.195 4.320 -0.001 0.000 0.204 246 K C 1.290 177.441 176.600 -0.749 0.000 1.052 246 K CA 1.431 57.062 56.287 -1.092 0.000 0.945 246 K CB -0.187 31.076 32.500 -2.062 0.000 0.722 246 K HN 0.521 nan 8.250 nan 0.000 0.443 247 Y N -1.434 118.650 120.300 -0.360 0.000 2.497 247 Y HA 0.156 4.706 4.550 -0.001 0.000 0.265 247 Y C 0.954 176.321 175.900 -0.889 0.000 1.111 247 Y CA 0.091 57.797 58.100 -0.658 0.000 1.288 247 Y CB 0.432 38.338 38.460 -0.923 0.000 1.082 247 Y HN 0.007 nan 8.280 nan 0.000 0.536 248 F N -2.482 117.529 119.950 0.100 0.000 2.784 248 F HA 0.267 4.793 4.527 -0.002 0.000 0.316 248 F C 0.173 176.025 175.800 0.086 0.000 1.026 248 F CA -0.487 57.559 58.000 0.077 0.000 1.188 248 F CB 0.000 39.065 39.000 0.108 0.000 0.999 248 F HN -0.336 nan 8.300 nan 0.000 0.605 249 L N 1.827 123.196 121.223 0.243 0.000 2.439 249 L HA 0.176 4.515 4.340 -0.001 0.000 0.269 249 L C 0.404 177.316 176.870 0.071 0.000 1.179 249 L CA -0.247 54.648 54.840 0.091 0.000 0.828 249 L CB -0.021 42.004 42.059 -0.056 0.000 1.106 249 L HN 0.009 nan 8.230 nan 0.000 0.467 250 E N 1.925 122.108 120.200 -0.027 0.000 2.277 250 E HA 0.392 4.741 4.350 -0.001 0.000 0.274 250 E C -1.180 175.360 176.600 -0.099 0.000 1.022 250 E CA -0.271 56.161 56.400 0.053 0.000 0.853 250 E CB 1.116 30.847 29.700 0.051 0.000 1.086 250 E HN 0.269 nan 8.360 nan 0.000 0.397 251 Y N 0.489 120.814 120.300 0.041 0.000 2.536 251 Y HA 0.354 4.903 4.550 -0.001 0.000 0.347 251 Y C -1.639 174.280 175.900 0.031 0.000 1.000 251 Y CA -2.047 56.075 58.100 0.038 0.000 1.051 251 Y CB 0.885 39.368 38.460 0.039 0.000 1.259 251 Y HN 0.356 nan 8.280 nan 0.000 0.468 252 P HA 0.417 nan 4.420 nan 0.000 0.274 252 P C -1.328 175.978 177.300 0.010 0.000 1.246 252 P CA -0.441 62.748 63.100 0.148 0.000 0.795 252 P CB 1.504 33.267 31.700 0.105 0.000 1.006 253 L N -1.644 119.552 121.223 -0.045 0.000 2.434 253 L HA 0.653 4.992 4.340 -0.001 0.000 0.260 253 L C -1.259 175.589 176.870 -0.037 0.000 0.983 253 L CA -0.548 54.233 54.840 -0.098 0.000 0.820 253 L CB 2.367 44.275 42.059 -0.251 0.000 1.361 253 L HN 0.217 nan 8.230 nan 0.000 0.410 254 T N 3.890 118.430 114.554 -0.023 0.000 2.797 254 T HA 0.548 4.898 4.350 -0.001 0.000 0.279 254 T C 0.034 174.735 174.700 0.000 0.000 0.991 254 T CA -0.233 61.867 62.100 0.000 0.000 0.979 254 T CB 1.364 70.237 68.868 0.008 0.000 0.943 254 T HN 0.459 nan 8.240 nan 0.000 0.444 255 I N 3.573 124.152 120.570 0.015 0.000 2.308 255 I HA 0.191 4.361 4.170 -0.001 0.000 0.293 255 I C 0.744 176.877 176.117 0.026 0.000 1.078 255 I CA -0.610 60.703 61.300 0.023 0.000 1.292 255 I CB 0.415 38.441 38.000 0.044 0.000 1.423 255 I HN 0.390 nan 8.210 nan 0.000 0.493 256 K N 6.803 127.212 120.400 0.014 0.000 2.484 256 K HA 0.196 4.515 4.320 -0.001 0.000 0.280 256 K C -0.072 176.538 176.600 0.016 0.000 1.013 256 K CA 0.394 56.687 56.287 0.010 0.000 1.029 256 K CB 0.568 33.067 32.500 -0.002 0.000 0.902 256 K HN 0.523 nan 8.250 nan 0.000 0.481 257 R N 3.285 123.799 120.500 0.022 0.000 2.626 257 R HA 0.277 4.616 4.340 -0.001 0.000 0.274 257 R C -2.746 173.574 176.300 0.033 0.000 1.031 257 R CA -2.091 54.030 56.100 0.035 0.000 0.898 257 R CB 1.864 32.211 30.300 0.078 0.000 1.222 257 R HN 0.333 nan 8.270 nan 0.000 0.455 258 P HA -0.043 nan 4.420 nan 0.000 0.264 258 P C 0.148 177.505 177.300 0.095 0.000 1.193 258 P CA 0.149 63.266 63.100 0.028 0.000 0.763 258 P CB 0.633 32.312 31.700 -0.034 0.000 0.810 259 E N 4.875 125.115 120.200 0.066 0.000 2.273 259 E HA -0.249 4.100 4.350 -0.001 0.000 0.198 259 E C 0.966 177.618 176.600 0.086 0.000 1.002 259 E CA 1.452 57.891 56.400 0.064 0.000 0.828 259 E CB -0.380 29.345 29.700 0.042 0.000 0.747 259 E HN 0.647 nan 8.360 nan 0.000 0.491 260 K N -0.442 120.036 120.400 0.131 0.000 2.308 260 K HA 0.083 4.402 4.320 -0.001 0.000 0.197 260 K C 1.359 178.063 176.600 0.173 0.000 1.049 260 K CA 0.088 56.459 56.287 0.140 0.000 0.991 260 K CB -0.118 32.477 32.500 0.158 0.000 0.836 260 K HN -0.091 nan 8.250 nan 0.000 0.500 261 F N 1.426 121.373 119.950 -0.005 0.000 2.769 261 F HA 0.254 4.780 4.527 -0.001 0.000 0.304 261 F C 1.391 177.204 175.800 0.023 0.000 1.158 261 F CA 0.698 58.693 58.000 -0.007 0.000 1.398 261 F CB 0.784 39.767 39.000 -0.028 0.000 1.094 261 F HN 0.463 nan 8.300 nan 0.000 0.553 262 G N -1.062 107.818 108.800 0.134 0.000 2.428 262 G HA2 0.121 4.080 3.960 -0.001 0.000 0.199 262 G HA3 0.121 4.080 3.960 -0.001 0.000 0.199 262 G C 0.679 175.630 174.900 0.086 0.000 1.005 262 G CA -0.193 44.962 45.100 0.092 0.000 0.671 262 G HN 0.999 nan 8.290 nan 0.000 0.485 263 G N 0.006 108.869 108.800 0.105 0.000 2.781 263 G HA2 0.247 4.206 3.960 -0.001 0.000 0.683 263 G HA3 0.247 4.206 3.960 -0.001 0.000 0.683 263 G C -0.488 174.452 174.900 0.066 0.000 1.390 263 G CA 0.238 45.383 45.100 0.074 0.000 0.850 263 G HN 1.061 nan 8.290 nan 0.000 0.557 264 D N -0.444 119.986 120.400 0.049 0.000 2.629 264 D HA 0.263 4.902 4.640 -0.001 0.000 0.228 264 D C 0.819 177.145 176.300 0.044 0.000 1.127 264 D CA 0.828 54.853 54.000 0.042 0.000 0.855 264 D CB 0.356 41.174 40.800 0.030 0.000 1.180 264 D HN 0.542 nan 8.370 nan 0.000 0.484 265 L N 1.961 123.211 121.223 0.045 0.000 2.341 265 L HA 0.370 4.709 4.340 -0.001 0.000 0.278 265 L C 0.194 177.087 176.870 0.040 0.000 1.005 265 L CA -0.470 54.398 54.840 0.046 0.000 0.818 265 L CB 1.873 43.966 42.059 0.056 0.000 1.259 265 L HN 0.213 nan 8.230 nan 0.000 0.418 266 T N 2.756 117.334 114.554 0.039 0.000 3.060 266 T HA 0.307 4.656 4.350 -0.001 0.000 0.367 266 T C -0.275 174.458 174.700 0.055 0.000 1.229 266 T CA -0.386 61.739 62.100 0.041 0.000 1.104 266 T CB 0.882 69.771 68.868 0.035 0.000 1.083 266 T HN 0.355 nan 8.240 nan 0.000 0.524 267 V N 1.964 121.923 119.914 0.076 0.000 2.686 267 V HA 0.569 4.688 4.120 -0.001 0.000 0.295 267 V C 0.415 176.611 176.094 0.170 0.000 1.057 267 V CA -0.465 61.902 62.300 0.112 0.000 1.012 267 V CB 1.243 33.153 31.823 0.145 0.000 1.006 267 V HN 0.649 nan 8.190 nan 0.000 0.477 268 N N 2.118 120.908 118.700 0.149 0.000 2.184 268 N HA 0.163 4.902 4.740 -0.001 0.000 0.206 268 N C 0.156 175.747 175.510 0.135 0.000 1.151 268 N CA 0.682 53.827 53.050 0.159 0.000 0.878 268 N CB 0.840 39.374 38.487 0.080 0.000 1.014 268 N HN 0.981 nan 8.380 nan 0.000 0.512 269 S N -1.291 114.442 115.700 0.055 0.000 2.565 269 S HA 0.186 4.655 4.470 -0.001 0.000 0.269 269 S C 0.271 174.574 174.600 -0.496 0.000 1.153 269 S CA -0.799 57.191 58.200 -0.349 0.000 0.835 269 S CB 1.146 64.229 63.200 -0.195 0.000 1.122 269 S HN 0.047 nan 8.310 nan 0.000 0.462 270 Y N 1.593 121.315 120.300 -0.965 0.000 2.224 270 Y HA -0.050 4.499 4.550 -0.001 0.000 0.289 270 Y C 1.927 177.715 175.900 -0.186 0.000 1.146 270 Y CA 2.486 60.302 58.100 -0.474 0.000 1.182 270 Y CB -0.498 37.708 38.460 -0.423 0.000 0.983 270 Y HN 0.834 nan 8.280 nan 0.000 0.524 271 E N 0.764 120.793 120.200 -0.285 0.000 2.065 271 E HA -0.238 4.111 4.350 -0.001 0.000 0.201 271 E C 2.082 178.547 176.600 -0.225 0.000 1.016 271 E CA 2.163 58.421 56.400 -0.238 0.000 0.818 271 E CB -0.335 29.298 29.700 -0.112 0.000 0.749 271 E HN 0.680 nan 8.360 nan 0.000 0.453 272 E N 0.033 120.143 120.200 -0.150 0.000 2.031 272 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 272 E C 2.191 178.733 176.600 -0.097 0.000 0.994 272 E CA 1.010 57.359 56.400 -0.085 0.000 0.800 272 E CB -0.323 29.361 29.700 -0.027 0.000 0.752 272 E HN 0.110 nan 8.360 nan 0.000 0.447 273 L N 1.919 123.080 121.223 -0.103 0.000 1.997 273 L HA -0.292 4.047 4.340 -0.001 0.000 0.216 273 L C 2.389 179.164 176.870 -0.158 0.000 1.074 273 L CA 2.212 57.003 54.840 -0.082 0.000 0.763 273 L CB -0.490 41.550 42.059 -0.032 0.000 0.890 273 L HN 0.145 nan 8.230 nan 0.000 0.434 274 E N -1.159 118.797 120.200 -0.407 0.000 2.049 274 E HA -0.305 4.045 4.350 -0.001 0.000 0.198 274 E C 2.273 178.820 176.600 -0.087 0.000 1.007 274 E CA 1.707 57.909 56.400 -0.330 0.000 0.809 274 E CB -0.364 29.025 29.700 -0.518 0.000 0.749 274 E HN 0.613 nan 8.360 nan 0.000 0.450 275 S N 0.033 115.672 115.700 -0.101 0.000 2.359 275 S HA -0.201 4.268 4.470 -0.001 0.000 0.222 275 S C 2.078 176.664 174.600 -0.023 0.000 1.038 275 S CA 1.671 59.842 58.200 -0.050 0.000 1.051 275 S CB -0.487 62.681 63.200 -0.053 0.000 0.944 275 S HN 0.372 nan 8.310 nan 0.000 0.433 276 L N -0.282 120.935 121.223 -0.011 0.000 2.043 276 L HA -0.112 4.227 4.340 -0.001 0.000 0.212 276 L C 2.391 179.270 176.870 0.014 0.000 1.075 276 L CA 1.856 56.697 54.840 0.002 0.000 0.752 276 L CB -0.646 41.429 42.059 0.027 0.000 0.891 276 L HN 0.365 nan 8.230 nan 0.000 0.432 277 F N 0.686 120.582 119.950 -0.090 0.000 2.186 277 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 277 F C 2.452 178.202 175.800 -0.083 0.000 1.090 277 F CA 1.441 59.391 58.000 -0.084 0.000 1.307 277 F CB -0.106 38.852 39.000 -0.071 0.000 1.019 277 F HN -0.118 nan 8.300 nan 0.000 0.489 278 K N 0.127 120.512 120.400 -0.026 0.000 2.025 278 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 278 K C 1.482 177.993 176.600 -0.148 0.000 1.049 278 K CA 1.419 57.655 56.287 -0.086 0.000 0.933 278 K CB -0.541 31.950 32.500 -0.015 0.000 0.714 278 K HN 0.364 nan 8.250 nan 0.000 0.438 279 N N 1.405 120.032 118.700 -0.121 0.000 2.501 279 N HA -0.095 4.644 4.740 -0.001 0.000 0.195 279 N C -0.364 175.039 175.510 -0.177 0.000 1.213 279 N CA 0.539 53.516 53.050 -0.121 0.000 0.864 279 N CB 0.114 38.551 38.487 -0.083 0.000 0.999 279 N HN 0.122 nan 8.380 nan 0.000 0.454 280 K N -0.926 119.311 120.400 -0.271 0.000 3.349 280 K HA -0.253 4.066 4.320 -0.001 0.000 0.310 280 K C 0.779 177.142 176.600 -0.395 0.000 1.267 280 K CA 1.228 57.288 56.287 -0.379 0.000 0.920 280 K CB -1.110 31.200 32.500 -0.316 0.000 1.240 280 K HN 0.289 nan 8.250 nan 0.000 0.453 281 E N 1.556 121.608 120.200 -0.246 0.000 2.118 281 E HA -0.121 4.228 4.350 -0.001 0.000 0.195 281 E C 0.367 176.851 176.600 -0.193 0.000 0.992 281 E CA 1.260 57.556 56.400 -0.174 0.000 0.804 281 E CB 0.151 29.806 29.700 -0.074 0.000 0.741 281 E HN 0.355 nan 8.360 nan 0.000 0.458 282 L N 1.832 122.961 121.223 -0.155 0.000 2.272 282 L HA 0.341 4.680 4.340 -0.001 0.000 0.289 282 L C -1.226 175.593 176.870 -0.085 0.000 1.032 282 L CA -0.715 54.125 54.840 0.000 0.000 0.810 282 L CB 0.925 43.081 42.059 0.161 0.000 1.205 282 L HN 0.059 nan 8.230 nan 0.000 0.422 283 H N 5.182 124.301 119.070 0.081 0.000 2.505 283 H HA 0.356 4.911 4.556 -0.001 0.000 0.351 283 H C -1.810 173.616 175.328 0.164 0.000 1.151 283 H CA -1.689 54.397 56.048 0.063 0.000 1.339 283 H CB 0.103 29.910 29.762 0.076 0.000 1.483 283 H HN 0.451 nan 8.280 nan 0.000 0.558 284 P HA -0.263 nan 4.420 nan 0.000 0.217 284 P C 1.392 178.803 177.300 0.186 0.000 1.162 284 P CA 1.853 65.118 63.100 0.275 0.000 0.901 284 P CB 0.151 31.955 31.700 0.173 0.000 0.793 285 M N -1.213 118.475 119.600 0.147 0.000 2.080 285 M HA -0.192 4.287 4.480 -0.001 0.000 0.260 285 M C 1.663 178.015 176.300 0.086 0.000 1.068 285 M CA 1.806 57.159 55.300 0.088 0.000 1.109 285 M CB -0.838 31.794 32.600 0.054 0.000 1.342 285 M HN -0.100 nan 8.290 nan 0.000 0.405 286 D N 0.251 120.727 120.400 0.126 0.000 2.182 286 D HA -0.155 4.484 4.640 -0.001 0.000 0.201 286 D C 1.921 178.283 176.300 0.102 0.000 0.986 286 D CA 1.009 55.075 54.000 0.111 0.000 0.847 286 D CB -0.285 40.619 40.800 0.173 0.000 0.942 286 D HN 0.329 nan 8.370 nan 0.000 0.467 287 L N 0.936 122.239 121.223 0.132 0.000 2.044 287 L HA -0.120 4.219 4.340 -0.001 0.000 0.205 287 L C 2.052 178.946 176.870 0.041 0.000 1.075 287 L CA 1.279 56.172 54.840 0.088 0.000 0.747 287 L CB -0.131 41.990 42.059 0.102 0.000 0.903 287 L HN -0.074 nan 8.230 nan 0.000 0.435 288 K N -0.027 120.401 120.400 0.046 0.000 2.044 288 K HA -0.270 4.049 4.320 -0.001 0.000 0.210 288 K C 1.876 178.486 176.600 0.016 0.000 1.049 288 K CA 1.932 58.234 56.287 0.025 0.000 0.927 288 K CB -0.456 32.062 32.500 0.029 0.000 0.713 288 K HN 0.482 nan 8.250 nan 0.000 0.443 289 N N 0.633 119.343 118.700 0.017 0.000 2.166 289 N HA -0.160 4.579 4.740 -0.001 0.000 0.186 289 N C 1.769 177.281 175.510 0.003 0.000 1.019 289 N CA 1.099 54.152 53.050 0.005 0.000 0.856 289 N CB 0.065 38.551 38.487 -0.002 0.000 0.993 289 N HN 0.173 nan 8.380 nan 0.000 0.426 290 A N 0.873 123.698 122.820 0.009 0.000 1.855 290 A HA -0.062 4.257 4.320 -0.001 0.000 0.215 290 A C 2.448 180.029 177.584 -0.005 0.000 1.191 290 A CA 1.379 53.417 52.037 0.001 0.000 0.613 290 A CB -0.881 18.122 19.000 0.005 0.000 0.829 290 A HN 0.174 nan 8.150 nan 0.000 0.442 291 V N 0.085 120.000 119.914 0.002 0.000 2.407 291 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 291 V C 2.996 179.096 176.094 0.010 0.000 1.055 291 V CA 1.878 64.183 62.300 0.008 0.000 1.049 291 V CB -1.421 30.413 31.823 0.018 0.000 0.662 291 V HN 0.630 nan 8.190 nan 0.000 0.455 292 A N 0.113 122.937 122.820 0.005 0.000 1.835 292 A HA -0.198 4.121 4.320 -0.001 0.000 0.215 292 A C 2.193 179.776 177.584 -0.001 0.000 1.199 292 A CA 1.731 53.769 52.037 0.001 0.000 0.615 292 A CB -0.546 18.453 19.000 -0.001 0.000 0.838 292 A HN 0.493 nan 8.150 nan 0.000 0.444 293 E N -0.390 119.808 120.200 -0.003 0.000 2.153 293 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 293 E C 1.858 178.457 176.600 -0.002 0.000 0.988 293 E CA 1.402 57.799 56.400 -0.004 0.000 0.811 293 E CB -0.317 29.379 29.700 -0.006 0.000 0.746 293 E HN 0.688 nan 8.360 nan 0.000 0.466 294 E N 1.004 121.202 120.200 -0.002 0.000 2.072 294 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 294 E C 2.075 178.686 176.600 0.019 0.000 0.985 294 E CA 0.391 56.790 56.400 -0.001 0.000 0.801 294 E CB -0.300 29.388 29.700 -0.019 0.000 0.750 294 E HN 0.166 nan 8.360 nan 0.000 0.452 295 L N 0.265 121.501 121.223 0.023 0.000 2.017 295 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 295 L C 2.215 179.095 176.870 0.017 0.000 1.073 295 L CA 1.317 56.175 54.840 0.030 0.000 0.745 295 L CB -0.309 41.755 42.059 0.008 0.000 0.894 295 L HN 0.261 nan 8.230 nan 0.000 0.432 296 I N -0.002 120.571 120.570 0.005 0.000 2.248 296 I HA -0.395 3.775 4.170 -0.001 0.000 0.248 296 I C 2.445 178.565 176.117 0.005 0.000 1.107 296 I CA 1.583 62.883 61.300 -0.001 0.000 1.373 296 I CB -0.328 37.670 38.000 -0.004 0.000 1.055 296 I HN 0.296 nan 8.210 nan 0.000 0.418 297 K N 0.726 121.134 120.400 0.013 0.000 2.062 297 K HA -0.030 4.289 4.320 -0.001 0.000 0.205 297 K C 2.120 178.738 176.600 0.032 0.000 1.051 297 K CA 1.153 57.451 56.287 0.018 0.000 0.941 297 K CB -0.097 32.413 32.500 0.017 0.000 0.719 297 K HN 0.241 nan 8.250 nan 0.000 0.440 298 I N 1.236 121.837 120.570 0.051 0.000 2.286 298 I HA -0.262 3.907 4.170 -0.001 0.000 0.248 298 I C 1.945 178.104 176.117 0.071 0.000 1.115 298 I CA 1.276 62.630 61.300 0.091 0.000 1.392 298 I CB -0.073 38.018 38.000 0.152 0.000 1.065 298 I HN 0.152 nan 8.210 nan 0.000 0.418 299 L N -0.223 121.013 121.223 0.021 0.000 2.446 299 L HA -0.069 4.270 4.340 -0.001 0.000 0.219 299 L C 2.483 179.327 176.870 -0.043 0.000 1.116 299 L CA 0.242 55.054 54.840 -0.048 0.000 0.844 299 L CB -0.543 41.473 42.059 -0.072 0.000 0.970 299 L HN 0.250 nan 8.230 nan 0.000 0.457 300 E N 1.695 121.886 120.200 -0.014 0.000 2.068 300 E HA -0.253 4.096 4.350 -0.001 0.000 0.207 300 E C -0.511 176.082 176.600 -0.012 0.000 1.032 300 E CA 2.131 58.525 56.400 -0.010 0.000 0.839 300 E CB -1.128 28.572 29.700 0.001 0.000 0.758 300 E HN 0.269 nan 8.360 nan 0.000 0.457 301 P HA -0.114 nan 4.420 nan 0.000 0.218 301 P C 1.421 178.712 177.300 -0.015 0.000 1.146 301 P CA 1.297 64.397 63.100 0.000 0.000 0.813 301 P CB -0.087 31.624 31.700 0.018 0.000 0.778 302 I N -1.322 119.222 120.570 -0.042 0.000 2.400 302 I HA -0.109 4.060 4.170 -0.001 0.000 0.248 302 I C 2.437 178.520 176.117 -0.056 0.000 1.109 302 I CA 0.805 62.064 61.300 -0.069 0.000 1.425 302 I CB -0.358 37.551 38.000 -0.152 0.000 1.094 302 I HN -0.187 nan 8.210 nan 0.000 0.425 303 R N 1.208 121.678 120.500 -0.050 0.000 2.105 303 R HA -0.178 4.161 4.340 -0.001 0.000 0.239 303 R C 2.193 178.483 176.300 -0.017 0.000 1.135 303 R CA 1.208 57.290 56.100 -0.030 0.000 0.967 303 R CB -0.473 29.812 30.300 -0.025 0.000 0.861 303 R HN 0.397 nan 8.270 nan 0.000 0.442 304 K N 0.982 121.373 120.400 -0.015 0.000 1.991 304 K HA -0.163 4.156 4.320 -0.001 0.000 0.212 304 K C 2.027 178.623 176.600 -0.006 0.000 1.049 304 K CA 1.703 57.985 56.287 -0.008 0.000 0.932 304 K CB -0.200 32.297 32.500 -0.005 0.000 0.717 304 K HN 0.299 nan 8.250 nan 0.000 0.441 305 R N 0.919 121.414 120.500 -0.008 0.000 2.328 305 R HA 0.026 4.365 4.340 -0.001 0.000 0.207 305 R C 0.961 177.258 176.300 -0.004 0.000 1.056 305 R CA 0.464 56.560 56.100 -0.007 0.000 1.016 305 R CB -0.452 29.843 30.300 -0.009 0.000 0.872 305 R HN 0.122 nan 8.270 nan 0.000 0.471 306 L N 0.000 121.223 121.223 -0.001 0.000 2.949 306 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 306 L CA 0.000 54.854 54.840 0.023 0.000 0.813 306 L CB 0.000 42.079 42.059 0.034 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502