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 2r66_1_A DATA FIRST_RESID 7 DATA SEQUENCE IKHVAFLNPQ GNFDPADSYW TEHPDFGGQL VYVKEVSLAL AEMGVQVDII DATA SEQUENCE TRRIKDENWP EFSGEIDYYQ ETNKVRIVRI PFGGDKFLPK EELWPYLHEY DATA SEQUENCE VNKIINFYRE EGKFPQVVTT HYGDGGLAGV LLKNIKGLPF TFTGHSLGAQ DATA SEQUENCE KMEKLNVNTS NFKEMDERFK FHRRIIAERL TMSYADKIIV STSQERFGQY DATA SEQUENCE SHDLYRGAVN VEDDDKFSVI PPGVNTRVFD GEYGDKIKAK ITKYLERDLG DATA SEQUENCE SERMELPAII ASSRLDQKKN HYGLVEAYVQ NKELQDKANL VLTLRGIENP DATA SEQUENCE FEDYSRAGQE EKEILGKIIE LIDNNDCRGK VSMFPLNSQQ ELAGCYAYLA DATA SEQUENCE SKGSVFALTS FYEPFGLAPV EAMASGLPAV VTRNGGPAEI LDGGKYGVLV DATA SEQUENCE DPEDPEDIAR GLLKAFESEE TWSAYQEKGK QRVEERYTWQ ETARGYLEVI DATA SEQUENCE QEIADR 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.176 176.117 0.098 0.000 1.063 7 I CA 0.000 61.353 61.300 0.089 0.000 1.566 7 I CB 0.000 38.041 38.000 0.068 0.000 1.214 8 K N 0.041 120.510 120.400 0.116 0.000 2.424 8 K HA 0.197 4.519 4.320 0.004 0.000 0.200 8 K C 0.193 176.903 176.600 0.183 0.000 1.279 8 K CA 0.022 56.381 56.287 0.120 0.000 0.918 8 K CB 0.616 33.178 32.500 0.103 0.000 1.287 8 K HN 0.396 nan 8.250 nan 0.000 0.502 9 H N 0.738 119.853 119.070 0.075 0.000 2.840 9 H HA 0.358 4.916 4.556 0.004 0.000 0.340 9 H C -1.480 173.902 175.328 0.090 0.000 1.004 9 H CA -1.006 55.091 56.048 0.082 0.000 1.288 9 H CB 1.798 31.600 29.762 0.067 0.000 1.607 9 H HN -0.000 nan 8.280 nan 0.000 0.522 10 V N 2.062 122.150 119.914 0.290 0.000 3.102 10 V HA 0.972 5.095 4.120 0.004 0.000 0.312 10 V C -1.111 175.109 176.094 0.210 0.000 1.135 10 V CA -0.607 61.798 62.300 0.175 0.000 1.022 10 V CB 1.565 33.567 31.823 0.297 0.000 1.056 10 V HN 0.833 nan 8.190 nan 0.000 0.436 11 A N 2.168 125.103 122.820 0.191 0.000 2.371 11 A HA 0.892 5.215 4.320 0.004 0.000 0.311 11 A C -1.427 176.386 177.584 0.381 0.000 1.068 11 A CA -0.355 51.838 52.037 0.260 0.000 0.744 11 A CB 1.285 20.343 19.000 0.097 0.000 1.239 11 A HN 0.819 nan 8.150 nan 0.000 0.435 12 F N 2.249 122.260 119.950 0.101 0.000 2.361 12 F HA 0.401 4.930 4.527 0.004 0.000 0.364 12 F C 0.080 175.978 175.800 0.163 0.000 1.117 12 F CA -0.808 57.288 58.000 0.161 0.000 1.071 12 F CB 1.464 40.476 39.000 0.019 0.000 1.188 12 F HN 0.374 nan 8.300 nan 0.000 0.464 13 L N 4.868 126.301 121.223 0.349 0.000 2.295 13 L HA 0.314 4.657 4.340 0.004 0.000 0.288 13 L C 0.306 177.399 176.870 0.371 0.000 1.079 13 L CA -0.171 54.873 54.840 0.339 0.000 0.830 13 L CB 0.229 42.449 42.059 0.268 0.000 1.200 13 L HN 0.556 nan 8.230 nan 0.000 0.438 14 N N 5.522 124.403 118.700 0.302 0.000 2.752 14 N HA 0.185 4.928 4.740 0.004 0.000 0.260 14 N C -1.914 173.654 175.510 0.097 0.000 1.562 14 N CA -1.213 51.980 53.050 0.238 0.000 0.788 14 N CB 1.542 40.231 38.487 0.338 0.000 1.192 14 N HN 0.243 nan 8.380 nan 0.000 0.503 15 P HA -0.164 nan 4.420 nan 0.000 0.221 15 P C 0.339 177.500 177.300 -0.231 0.000 1.145 15 P CA 1.082 64.008 63.100 -0.291 0.000 0.795 15 P CB 0.477 31.794 31.700 -0.638 0.000 0.775 16 Q N -0.809 118.837 119.800 -0.256 0.000 2.237 16 Q HA 0.444 4.787 4.340 0.004 0.000 0.219 16 Q C 1.003 176.727 176.000 -0.459 0.000 0.999 16 Q CA -0.291 55.289 55.803 -0.371 0.000 0.959 16 Q CB 0.101 28.572 28.738 -0.446 0.000 1.173 16 Q HN 0.049 nan 8.270 nan 0.000 0.527 17 G N 0.880 109.315 108.800 -0.608 0.000 2.652 17 G HA2 -0.369 3.593 3.960 0.004 0.000 0.318 17 G HA3 -0.369 3.593 3.960 0.004 0.000 0.318 17 G C -0.176 174.208 174.900 -0.859 0.000 1.295 17 G CA 0.486 44.907 45.100 -1.133 0.000 0.999 17 G HN 0.953 nan 8.290 nan 0.000 0.548 18 N N -2.639 115.496 118.700 -0.941 0.000 3.717 18 N HA 0.471 5.213 4.740 0.004 0.000 0.239 18 N C -1.991 173.042 175.510 -0.794 0.000 1.388 18 N CA -0.313 52.287 53.050 -0.750 0.000 0.828 18 N CB 0.563 38.309 38.487 -1.234 0.000 1.468 18 N HN 0.431 nan 8.380 nan 0.000 0.445 19 F N 0.839 120.725 119.950 -0.107 0.000 2.578 19 F HA 0.468 4.997 4.527 0.004 0.000 0.311 19 F C -0.248 175.607 175.800 0.092 0.000 1.094 19 F CA -0.542 57.513 58.000 0.092 0.000 0.923 19 F CB 2.090 41.121 39.000 0.052 0.000 1.230 19 F HN 0.293 nan 8.300 nan 0.000 0.450 20 D N 1.525 122.068 120.400 0.239 0.000 2.648 20 D HA 0.213 4.856 4.640 0.004 0.000 0.244 20 D C -2.861 173.415 176.300 -0.040 0.000 1.244 20 D CA -1.762 52.286 54.000 0.080 0.000 0.772 20 D CB 1.950 42.905 40.800 0.259 0.000 1.379 20 D HN 0.123 nan 8.370 nan 0.000 0.428 21 P HA -0.037 nan 4.420 nan 0.000 0.219 21 P C 0.749 178.048 177.300 -0.001 0.000 1.144 21 P CA 1.990 65.083 63.100 -0.011 0.000 0.806 21 P CB 0.157 31.839 31.700 -0.031 0.000 0.771 22 A N -1.166 121.603 122.820 -0.085 0.000 2.630 22 A HA 0.138 4.461 4.320 0.004 0.000 0.290 22 A C -0.083 177.307 177.584 -0.324 0.000 1.267 22 A CA -0.268 51.662 52.037 -0.178 0.000 0.950 22 A CB -0.690 18.200 19.000 -0.184 0.000 1.144 22 A HN 0.025 nan 8.150 nan 0.000 0.527 23 D N 1.178 121.345 120.400 -0.389 0.000 2.779 23 D HA -0.135 4.507 4.640 0.004 0.000 0.223 23 D C -0.153 175.715 176.300 -0.721 0.000 1.227 23 D CA 1.368 54.796 54.000 -0.954 0.000 0.653 23 D CB -1.576 38.042 40.800 -1.970 0.000 0.973 23 D HN 0.414 nan 8.370 nan 0.000 0.402 24 S N -0.590 114.950 115.700 -0.266 0.000 2.562 24 S HA 0.107 4.579 4.470 0.004 0.000 0.281 24 S C 0.770 175.330 174.600 -0.066 0.000 1.333 24 S CA -0.295 57.709 58.200 -0.326 0.000 1.052 24 S CB 0.463 63.341 63.200 -0.538 0.000 0.884 24 S HN 0.374 nan 8.310 nan 0.000 0.506 25 Y N -2.815 117.490 120.300 0.009 0.000 4.916 25 Y HA -0.187 4.366 4.550 0.004 0.000 0.247 25 Y C 0.225 176.275 175.900 0.251 0.000 0.962 25 Y CA 0.257 58.323 58.100 -0.056 0.000 1.933 25 Y CB -2.662 35.496 38.460 -0.503 0.000 1.451 25 Y HN 0.641 nan 8.280 nan 0.000 0.539 26 W N 1.271 122.685 121.300 0.190 0.000 2.314 26 W HA 0.375 5.038 4.660 0.004 0.000 0.339 26 W C 1.538 178.154 176.519 0.163 0.000 1.293 26 W CA 2.009 59.480 57.345 0.211 0.000 1.288 26 W CB -0.434 29.107 29.460 0.136 0.000 1.186 26 W HN 0.455 nan 8.180 nan 0.000 0.566 27 T N 0.974 115.718 114.554 0.317 0.000 3.946 27 T HA -0.296 4.056 4.350 0.004 0.000 0.356 27 T C 0.593 175.412 174.700 0.199 0.000 0.758 27 T CA 1.798 64.022 62.100 0.207 0.000 1.911 27 T CB -1.754 67.222 68.868 0.180 0.000 1.835 27 T HN 0.652 nan 8.240 nan 0.000 0.807 28 E N -1.591 118.754 120.200 0.243 0.000 2.712 28 E HA 0.289 4.641 4.350 0.004 0.000 0.221 28 E C -0.031 176.718 176.600 0.249 0.000 0.943 28 E CA -0.246 56.271 56.400 0.195 0.000 1.259 28 E CB 0.903 30.706 29.700 0.172 0.000 1.167 28 E HN 0.885 nan 8.360 nan 0.000 0.569 29 H N -1.400 117.784 119.070 0.189 0.000 3.060 29 H HA 0.174 4.732 4.556 0.004 0.000 0.330 29 H C -2.536 172.951 175.328 0.265 0.000 1.305 29 H CA -1.263 54.923 56.048 0.230 0.000 1.209 29 H CB 1.684 31.620 29.762 0.290 0.000 1.913 29 H HN -0.233 nan 8.280 nan 0.000 0.534 30 P HA -0.113 nan 4.420 nan 0.000 0.216 30 P C 0.319 177.547 177.300 -0.120 0.000 1.153 30 P CA 1.537 64.493 63.100 -0.239 0.000 0.858 30 P CB 0.284 31.804 31.700 -0.299 0.000 0.789 31 D N -2.219 118.163 120.400 -0.031 0.000 2.349 31 D HA 0.021 4.663 4.640 0.004 0.000 0.224 31 D C -0.005 176.154 176.300 -0.235 0.000 1.029 31 D CA 0.578 54.551 54.000 -0.045 0.000 0.879 31 D CB -0.388 40.453 40.800 0.068 0.000 0.906 31 D HN 0.255 nan 8.370 nan 0.000 0.528 32 F N 0.101 120.104 119.950 0.089 0.000 2.371 32 F HA 0.517 5.046 4.527 0.004 0.000 0.343 32 F C 1.131 176.893 175.800 -0.064 0.000 1.150 32 F CA -0.728 57.308 58.000 0.060 0.000 1.220 32 F CB 1.452 40.632 39.000 0.300 0.000 1.475 32 F HN -0.181 nan 8.300 nan 0.000 0.521 33 G N 0.280 108.997 108.800 -0.138 0.000 3.366 33 G HA2 0.370 4.332 3.960 0.004 0.000 0.179 33 G HA3 0.370 4.332 3.960 0.004 0.000 0.179 33 G C 1.182 175.877 174.900 -0.343 0.000 1.143 33 G CA 0.176 45.162 45.100 -0.190 0.000 0.810 33 G HN 0.410 nan 8.290 nan 0.000 0.697 34 G N -0.327 108.357 108.800 -0.193 0.000 2.418 34 G HA2 -0.171 3.791 3.960 0.004 0.000 0.217 34 G HA3 -0.171 3.791 3.960 0.004 0.000 0.217 34 G C 1.594 176.414 174.900 -0.133 0.000 1.158 34 G CA 1.574 46.594 45.100 -0.132 0.000 0.771 34 G HN 0.558 nan 8.290 nan 0.000 0.545 35 Q N -0.210 119.460 119.800 -0.217 0.000 2.135 35 Q HA -0.069 4.273 4.340 0.004 0.000 0.204 35 Q C 2.507 178.356 176.000 -0.252 0.000 0.981 35 Q CA 1.052 56.616 55.803 -0.399 0.000 0.856 35 Q CB -0.199 28.200 28.738 -0.565 0.000 0.902 35 Q HN 0.545 nan 8.270 nan 0.000 0.425 36 L N -0.521 120.513 121.223 -0.315 0.000 2.072 36 L HA -0.142 4.200 4.340 0.004 0.000 0.205 36 L C 2.401 179.226 176.870 -0.075 0.000 1.079 36 L CA 0.662 55.343 54.840 -0.265 0.000 0.752 36 L CB -0.481 41.281 42.059 -0.495 0.000 0.906 36 L HN 0.116 nan 8.230 nan 0.000 0.436 37 V N -0.708 118.963 119.914 -0.404 0.000 2.343 37 V HA -0.347 3.775 4.120 0.004 0.000 0.247 37 V C 2.259 178.251 176.094 -0.169 0.000 1.051 37 V CA 1.949 64.051 62.300 -0.330 0.000 1.036 37 V CB -0.763 30.791 31.823 -0.449 0.000 0.654 37 V HN 0.373 nan 8.190 nan 0.000 0.451 38 Y N 0.915 121.100 120.300 -0.190 0.000 2.070 38 Y HA -0.285 4.267 4.550 0.004 0.000 0.280 38 Y C 2.492 178.244 175.900 -0.246 0.000 1.148 38 Y CA 2.378 60.375 58.100 -0.172 0.000 1.125 38 Y CB -0.318 38.290 38.460 0.246 0.000 0.975 38 Y HN 0.035 nan 8.280 nan 0.000 0.492 39 V N 1.221 121.279 119.914 0.239 0.000 2.332 39 V HA -0.363 3.759 4.120 0.004 0.000 0.248 39 V C 2.381 178.376 176.094 -0.166 0.000 1.055 39 V CA 2.415 64.767 62.300 0.086 0.000 1.038 39 V CB -0.844 31.061 31.823 0.138 0.000 0.651 39 V HN 0.427 nan 8.190 nan 0.000 0.450 40 K N -0.109 120.272 120.400 -0.033 0.000 2.026 40 K HA -0.209 4.114 4.320 0.004 0.000 0.208 40 K C 2.160 178.508 176.600 -0.419 0.000 1.048 40 K CA 1.641 57.839 56.287 -0.148 0.000 0.929 40 K CB -0.122 32.440 32.500 0.102 0.000 0.713 40 K HN 0.385 nan 8.250 nan 0.000 0.439 41 E N 0.539 120.376 120.200 -0.605 0.000 2.106 41 E HA -0.120 4.232 4.350 0.004 0.000 0.192 41 E C 2.176 178.386 176.600 -0.650 0.000 0.984 41 E CA 0.983 56.869 56.400 -0.857 0.000 0.806 41 E CB -0.213 28.361 29.700 -1.876 0.000 0.750 41 E HN 0.184 nan 8.360 nan 0.000 0.458 42 V N 1.291 120.826 119.914 -0.633 0.000 2.307 42 V HA -0.198 3.924 4.120 0.004 0.000 0.245 42 V C 2.372 178.265 176.094 -0.335 0.000 1.045 42 V CA 1.766 63.849 62.300 -0.362 0.000 1.024 42 V CB -0.552 31.036 31.823 -0.391 0.000 0.651 42 V HN 0.174 nan 8.190 nan 0.000 0.449 43 S N 0.165 115.550 115.700 -0.525 0.000 2.368 43 S HA -0.118 4.354 4.470 0.004 0.000 0.225 43 S C 1.911 176.318 174.600 -0.322 0.000 1.030 43 S CA 1.492 59.327 58.200 -0.608 0.000 0.999 43 S CB -0.378 62.360 63.200 -0.770 0.000 0.844 43 S HN 0.454 nan 8.310 nan 0.000 0.459 44 L N 0.799 121.844 121.223 -0.296 0.000 2.201 44 L HA -0.071 4.271 4.340 0.004 0.000 0.212 44 L C 2.600 179.398 176.870 -0.121 0.000 1.105 44 L CA 1.001 55.721 54.840 -0.200 0.000 0.775 44 L CB -0.511 41.392 42.059 -0.260 0.000 0.913 44 L HN 0.334 nan 8.230 nan 0.000 0.440 45 A N -0.469 122.282 122.820 -0.114 0.000 2.021 45 A HA -0.022 4.300 4.320 0.004 0.000 0.216 45 A C 2.184 179.768 177.584 0.001 0.000 1.163 45 A CA 0.712 52.736 52.037 -0.023 0.000 0.676 45 A CB -0.300 18.723 19.000 0.038 0.000 0.818 45 A HN 0.329 nan 8.150 nan 0.000 0.453 46 L N -0.861 120.348 121.223 -0.023 0.000 2.156 46 L HA -0.102 4.240 4.340 0.004 0.000 0.208 46 L C 3.013 179.893 176.870 0.017 0.000 1.095 46 L CA 0.783 55.638 54.840 0.025 0.000 0.770 46 L CB -0.364 41.718 42.059 0.038 0.000 0.914 46 L HN 0.433 nan 8.230 nan 0.000 0.439 47 A N -0.311 122.498 122.820 -0.019 0.000 1.902 47 A HA -0.203 4.120 4.320 0.004 0.000 0.217 47 A C 2.157 179.748 177.584 0.012 0.000 1.181 47 A CA 1.391 53.427 52.037 -0.003 0.000 0.623 47 A CB -0.343 18.647 19.000 -0.016 0.000 0.818 47 A HN 0.313 nan 8.150 nan 0.000 0.443 48 E N -0.202 120.003 120.200 0.008 0.000 2.160 48 E HA -0.167 4.185 4.350 0.004 0.000 0.195 48 E C 1.640 178.256 176.600 0.027 0.000 0.991 48 E CA 1.210 57.620 56.400 0.017 0.000 0.810 48 E CB -0.334 29.378 29.700 0.019 0.000 0.742 48 E HN 0.748 nan 8.360 nan 0.000 0.466 49 M N -0.645 118.976 119.600 0.035 0.000 2.633 49 M HA 0.131 4.613 4.480 0.004 0.000 0.226 49 M C 0.865 177.191 176.300 0.043 0.000 1.137 49 M CA 0.519 55.845 55.300 0.043 0.000 1.020 49 M CB 0.351 32.985 32.600 0.058 0.000 1.675 49 M HN 0.078 nan 8.290 nan 0.000 0.500 50 G N 1.225 110.047 108.800 0.036 0.000 2.221 50 G HA2 -0.191 3.772 3.960 0.004 0.000 0.265 50 G HA3 -0.191 3.772 3.960 0.004 0.000 0.265 50 G C -0.263 174.665 174.900 0.046 0.000 1.041 50 G CA -0.235 44.886 45.100 0.035 0.000 0.807 50 G HN 0.364 nan 8.290 nan 0.000 0.502 51 V N 0.143 120.090 119.914 0.055 0.000 2.513 51 V HA 0.566 4.689 4.120 0.004 0.000 0.299 51 V C 0.490 176.627 176.094 0.073 0.000 1.035 51 V CA -0.873 61.474 62.300 0.078 0.000 0.889 51 V CB 1.893 33.780 31.823 0.108 0.000 0.988 51 V HN 0.481 nan 8.190 nan 0.000 0.440 52 Q N 3.784 123.631 119.800 0.079 0.000 2.293 52 Q HA 0.388 4.730 4.340 0.004 0.000 0.263 52 Q C -1.057 175.046 176.000 0.172 0.000 1.002 52 Q CA 0.299 56.132 55.803 0.051 0.000 0.910 52 Q CB 1.168 29.821 28.738 -0.140 0.000 1.185 52 Q HN 0.538 nan 8.270 nan 0.000 0.401 53 V N 4.879 124.855 119.914 0.105 0.000 2.444 53 V HA 0.369 4.491 4.120 0.004 0.000 0.294 53 V C -0.826 175.305 176.094 0.061 0.000 1.022 53 V CA -0.855 61.493 62.300 0.079 0.000 0.850 53 V CB 1.974 33.710 31.823 -0.145 0.000 0.992 53 V HN 0.758 nan 8.190 nan 0.000 0.426 54 D N 4.962 125.456 120.400 0.158 0.000 2.427 54 D HA 0.439 5.081 4.640 0.004 0.000 0.226 54 D C -0.194 176.123 176.300 0.027 0.000 1.076 54 D CA -0.105 53.958 54.000 0.106 0.000 0.849 54 D CB 2.044 43.008 40.800 0.272 0.000 1.052 54 D HN 0.388 nan 8.370 nan 0.000 0.515 55 I N 3.845 124.329 120.570 -0.143 0.000 2.294 55 I HA 0.192 4.364 4.170 0.004 0.000 0.295 55 I C 0.477 176.503 176.117 -0.152 0.000 1.098 55 I CA -0.304 60.853 61.300 -0.239 0.000 1.277 55 I CB 0.432 38.063 38.000 -0.615 0.000 1.434 55 I HN 0.131 nan 8.210 nan 0.000 0.498 56 I N 6.109 126.682 120.570 0.004 0.000 2.291 56 I HA 0.173 4.346 4.170 0.004 0.000 0.292 56 I C 0.664 176.902 176.117 0.202 0.000 1.064 56 I CA 0.188 61.528 61.300 0.066 0.000 1.269 56 I CB 1.009 39.058 38.000 0.082 0.000 1.418 56 I HN 0.539 nan 8.210 nan 0.000 0.485 57 T N 5.795 120.442 114.554 0.156 0.000 2.797 57 T HA 0.448 4.800 4.350 0.004 0.000 0.267 57 T C -0.168 174.600 174.700 0.114 0.000 0.986 57 T CA -0.646 61.543 62.100 0.147 0.000 0.999 57 T CB 1.438 70.422 68.868 0.194 0.000 1.508 57 T HN 0.574 nan 8.240 nan 0.000 0.595 58 R N 0.824 121.306 120.500 -0.030 0.000 2.407 58 R HA 0.498 4.840 4.340 0.004 0.000 0.303 58 R C -0.290 175.934 176.300 -0.127 0.000 0.981 58 R CA -0.717 55.315 56.100 -0.114 0.000 0.905 58 R CB 0.842 30.873 30.300 -0.449 0.000 1.099 58 R HN 0.536 nan 8.270 nan 0.000 0.459 59 R N 4.623 125.063 120.500 -0.099 0.000 2.298 59 R HA 0.265 4.608 4.340 0.004 0.000 0.310 59 R C -0.766 175.486 176.300 -0.080 0.000 1.068 59 R CA -0.064 56.013 56.100 -0.040 0.000 0.957 59 R CB 0.488 30.783 30.300 -0.010 0.000 1.003 59 R HN 0.545 nan 8.270 nan 0.000 0.454 60 I N 4.711 125.302 120.570 0.035 0.000 2.465 60 I HA 0.260 4.433 4.170 0.004 0.000 0.291 60 I C -0.186 175.986 176.117 0.091 0.000 1.014 60 I CA -0.730 60.599 61.300 0.050 0.000 1.093 60 I CB 2.171 40.269 38.000 0.164 0.000 1.267 60 I HN 0.533 nan 8.210 nan 0.000 0.431 61 K N 4.698 125.124 120.400 0.044 0.000 2.800 61 K HA 0.280 4.603 4.320 0.004 0.000 0.185 61 K C -1.157 175.479 176.600 0.060 0.000 1.082 61 K CA -0.401 55.914 56.287 0.047 0.000 0.978 61 K CB 0.664 33.172 32.500 0.014 0.000 1.364 61 K HN 0.442 nan 8.250 nan 0.000 0.592 62 D N 1.223 121.692 120.400 0.115 0.000 2.757 62 D HA 0.086 4.728 4.640 0.004 0.000 0.249 62 D C 0.480 176.857 176.300 0.130 0.000 1.168 62 D CA -0.268 53.818 54.000 0.143 0.000 0.870 62 D CB 1.664 42.613 40.800 0.248 0.000 1.411 62 D HN 0.082 nan 8.370 nan 0.000 0.525 63 E N 1.964 122.201 120.200 0.061 0.000 2.401 63 E HA -0.087 4.265 4.350 0.004 0.000 0.199 63 E C 0.760 177.329 176.600 -0.053 0.000 1.023 63 E CA 0.563 56.965 56.400 0.003 0.000 0.859 63 E CB 0.258 29.949 29.700 -0.015 0.000 0.780 63 E HN 0.460 nan 8.360 nan 0.000 0.523 64 N N -0.801 117.867 118.700 -0.052 0.000 2.422 64 N HA -0.081 4.662 4.740 0.004 0.000 0.181 64 N C -0.153 174.958 175.510 -0.666 0.000 1.080 64 N CA 0.407 53.265 53.050 -0.320 0.000 0.893 64 N CB 0.173 38.476 38.487 -0.307 0.000 0.973 64 N HN 0.186 nan 8.380 nan 0.000 0.456 65 W N 1.195 122.393 121.300 -0.170 0.000 1.590 65 W HA 0.374 5.036 4.660 0.004 0.000 0.299 65 W C -1.851 174.585 176.519 -0.139 0.000 0.872 65 W CA -1.286 55.952 57.345 -0.179 0.000 1.961 65 W CB 0.772 30.162 29.460 -0.117 0.000 2.140 65 W HN -0.101 nan 8.180 nan 0.000 0.433 66 P HA -0.158 nan 4.420 nan 0.000 0.225 66 P C 0.597 177.801 177.300 -0.161 0.000 1.148 66 P CA 1.510 64.565 63.100 -0.074 0.000 0.779 66 P CB 0.531 32.175 31.700 -0.094 0.000 0.780 67 E N -1.018 118.956 120.200 -0.377 0.000 2.502 67 E HA 0.028 4.381 4.350 0.004 0.000 0.194 67 E C 0.121 176.447 176.600 -0.458 0.000 1.062 67 E CA 0.543 56.632 56.400 -0.518 0.000 0.867 67 E CB -0.533 28.724 29.700 -0.737 0.000 0.888 67 E HN 0.339 nan 8.360 nan 0.000 0.510 68 F N -0.583 119.444 119.950 0.128 0.000 2.879 68 F HA 0.368 4.897 4.527 0.004 0.000 0.354 68 F C 1.116 176.951 175.800 0.058 0.000 1.291 68 F CA -0.541 57.520 58.000 0.101 0.000 1.238 68 F CB 0.232 39.320 39.000 0.146 0.000 1.005 68 F HN -0.152 nan 8.300 nan 0.000 0.508 69 S N -0.139 115.647 115.700 0.142 0.000 2.371 69 S HA 0.126 4.599 4.470 0.004 0.000 0.219 69 S C 1.591 176.234 174.600 0.071 0.000 1.040 69 S CA 0.483 58.736 58.200 0.088 0.000 0.958 69 S CB -0.390 62.837 63.200 0.045 0.000 0.860 69 S HN 0.458 nan 8.310 nan 0.000 0.487 70 G N 1.028 109.865 108.800 0.062 0.000 2.484 70 G HA2 0.098 4.060 3.960 0.004 0.000 0.235 70 G HA3 0.098 4.060 3.960 0.004 0.000 0.235 70 G C 0.350 175.279 174.900 0.048 0.000 1.282 70 G CA -0.236 44.894 45.100 0.049 0.000 0.857 70 G HN 0.445 nan 8.290 nan 0.000 0.571 71 E N 0.355 120.577 120.200 0.037 0.000 2.216 71 E HA -0.033 4.320 4.350 0.004 0.000 0.192 71 E C 0.466 177.058 176.600 -0.013 0.000 0.988 71 E CA 0.385 56.797 56.400 0.020 0.000 0.834 71 E CB 0.070 29.796 29.700 0.042 0.000 0.772 71 E HN 0.272 nan 8.360 nan 0.000 0.479 72 I N 1.277 121.850 120.570 0.005 0.000 2.569 72 I HA 0.369 4.541 4.170 0.004 0.000 0.296 72 I C -0.439 175.650 176.117 -0.047 0.000 1.028 72 I CA -0.621 60.655 61.300 -0.039 0.000 1.082 72 I CB 1.662 39.684 38.000 0.038 0.000 1.264 72 I HN -0.027 nan 8.210 nan 0.000 0.429 73 D N 3.531 123.822 120.400 -0.181 0.000 2.615 73 D HA 0.555 5.198 4.640 0.004 0.000 0.267 73 D C -1.728 174.348 176.300 -0.373 0.000 1.236 73 D CA -0.097 53.820 54.000 -0.138 0.000 0.839 73 D CB 2.293 43.031 40.800 -0.103 0.000 1.380 73 D HN 0.255 nan 8.370 nan 0.000 0.433 74 Y N -0.446 119.761 120.300 -0.156 0.000 2.644 74 Y HA 0.474 5.027 4.550 0.004 0.000 0.338 74 Y C -0.810 174.940 175.900 -0.250 0.000 1.119 74 Y CA -0.748 57.252 58.100 -0.166 0.000 1.060 74 Y CB 1.306 39.731 38.460 -0.057 0.000 1.294 74 Y HN 0.217 nan 8.280 nan 0.000 0.472 75 Y N 0.795 121.204 120.300 0.181 0.000 2.387 75 Y HA 0.175 4.727 4.550 0.004 0.000 0.330 75 Y C 1.317 177.256 175.900 0.065 0.000 1.133 75 Y CA -0.675 57.472 58.100 0.078 0.000 1.152 75 Y CB 1.512 39.992 38.460 0.033 0.000 1.215 75 Y HN 0.578 nan 8.280 nan 0.000 0.466 76 Q N 1.476 121.399 119.800 0.205 0.000 2.096 76 Q HA -0.216 4.126 4.340 0.004 0.000 0.204 76 Q C 1.071 177.116 176.000 0.076 0.000 0.982 76 Q CA 2.135 57.997 55.803 0.098 0.000 0.850 76 Q CB 0.247 29.020 28.738 0.059 0.000 0.901 76 Q HN 0.887 nan 8.270 nan 0.000 0.422 77 E N 0.031 120.281 120.200 0.084 0.000 2.097 77 E HA -0.086 4.266 4.350 0.004 0.000 0.196 77 E C 0.987 177.612 176.600 0.042 0.000 1.000 77 E CA 1.454 57.878 56.400 0.041 0.000 0.804 77 E CB -0.088 29.615 29.700 0.006 0.000 0.740 77 E HN 0.266 nan 8.360 nan 0.000 0.454 78 T N -2.121 112.481 114.554 0.079 0.000 2.671 78 T HA 0.331 4.684 4.350 0.004 0.000 0.300 78 T C -0.838 173.917 174.700 0.092 0.000 1.238 78 T CA -0.256 61.881 62.100 0.062 0.000 1.020 78 T CB 0.689 69.589 68.868 0.054 0.000 1.503 78 T HN 0.158 nan 8.240 nan 0.000 0.497 79 N N -0.286 118.445 118.700 0.052 0.000 2.159 79 N HA 0.250 4.993 4.740 0.004 0.000 0.217 79 N C 0.806 176.433 175.510 0.195 0.000 1.223 79 N CA -0.205 52.857 53.050 0.020 0.000 0.896 79 N CB 0.255 38.636 38.487 -0.176 0.000 1.064 79 N HN 0.185 nan 8.380 nan 0.000 0.518 80 K N 0.014 120.493 120.400 0.131 0.000 2.432 80 K HA 0.236 4.558 4.320 0.004 0.000 0.196 80 K C -0.389 176.275 176.600 0.107 0.000 1.038 80 K CA 0.258 56.606 56.287 0.101 0.000 0.986 80 K CB 0.341 32.870 32.500 0.049 0.000 0.782 80 K HN 0.102 nan 8.250 nan 0.000 0.485 81 V N 1.923 121.926 119.914 0.148 0.000 2.311 81 V HA 0.297 4.420 4.120 0.004 0.000 0.275 81 V C -0.372 175.721 176.094 -0.002 0.000 1.022 81 V CA -0.846 61.495 62.300 0.068 0.000 0.830 81 V CB 1.109 32.996 31.823 0.107 0.000 1.012 81 V HN 0.043 nan 8.190 nan 0.000 0.452 82 R N 5.603 126.011 120.500 -0.154 0.000 2.288 82 R HA 0.541 4.883 4.340 0.004 0.000 0.326 82 R C -0.793 175.270 176.300 -0.396 0.000 0.959 82 R CA -0.636 55.163 56.100 -0.503 0.000 0.834 82 R CB 0.890 31.011 30.300 -0.298 0.000 1.157 82 R HN 0.670 nan 8.270 nan 0.000 0.470 83 I N 5.511 125.792 120.570 -0.482 0.000 2.363 83 I HA 0.101 4.273 4.170 0.004 0.000 0.292 83 I C -0.328 175.630 176.117 -0.265 0.000 1.075 83 I CA -0.430 60.678 61.300 -0.320 0.000 1.333 83 I CB 1.292 39.128 38.000 -0.274 0.000 1.415 83 I HN 0.285 nan 8.210 nan 0.000 0.502 84 V N 7.817 127.591 119.914 -0.233 0.000 2.347 84 V HA 0.356 4.478 4.120 0.004 0.000 0.280 84 V C 0.332 176.320 176.094 -0.176 0.000 1.021 84 V CA -0.707 61.423 62.300 -0.283 0.000 0.847 84 V CB 1.123 32.631 31.823 -0.525 0.000 0.990 84 V HN 0.644 nan 8.190 nan 0.000 0.444 85 R N 5.389 125.820 120.500 -0.114 0.000 2.265 85 R HA 0.579 4.921 4.340 0.004 0.000 0.319 85 R C -1.086 175.207 176.300 -0.011 0.000 1.006 85 R CA -0.674 55.412 56.100 -0.023 0.000 0.880 85 R CB 1.516 31.823 30.300 0.012 0.000 1.077 85 R HN 0.447 nan 8.270 nan 0.000 0.454 86 I N 5.376 126.007 120.570 0.103 0.000 2.378 86 I HA 0.301 4.473 4.170 0.004 0.000 0.291 86 I C -2.062 174.206 176.117 0.252 0.000 0.992 86 I CA -3.234 58.176 61.300 0.183 0.000 1.154 86 I CB 1.582 39.762 38.000 0.300 0.000 1.315 86 I HN 0.323 nan 8.210 nan 0.000 0.448 87 P HA 0.429 nan 4.420 nan 0.000 0.280 87 P C -1.148 176.257 177.300 0.174 0.000 1.244 87 P CA 0.044 63.164 63.100 0.033 0.000 0.784 87 P CB 0.781 32.490 31.700 0.015 0.000 0.913 88 F N -2.104 117.792 119.950 -0.091 0.000 2.714 88 F HA 0.503 5.032 4.527 0.004 0.000 0.313 88 F C 0.139 175.764 175.800 -0.290 0.000 1.104 88 F CA -0.247 57.670 58.000 -0.138 0.000 1.005 88 F CB 0.129 39.099 39.000 -0.049 0.000 1.268 88 F HN 0.619 nan 8.300 nan 0.000 0.449 89 G N 0.924 109.492 108.800 -0.386 0.000 2.182 89 G HA2 0.446 4.408 3.960 0.004 0.000 0.248 89 G HA3 0.446 4.408 3.960 0.004 0.000 0.248 89 G C 1.186 175.689 174.900 -0.661 0.000 1.042 89 G CA 0.677 45.135 45.100 -1.069 0.000 0.775 89 G HN 3.191 nan 8.290 nan 0.000 0.501 90 G N -1.026 107.529 108.800 -0.408 0.000 2.548 90 G HA2 0.087 4.049 3.960 0.004 0.000 0.208 90 G HA3 0.087 4.049 3.960 0.004 0.000 0.208 90 G C 0.163 174.934 174.900 -0.214 0.000 1.308 90 G CA 0.656 45.601 45.100 -0.258 0.000 0.924 90 G HN 0.570 nan 8.290 nan 0.000 0.540 91 D N 0.196 120.507 120.400 -0.148 0.000 2.470 91 D HA 0.103 4.746 4.640 0.004 0.000 0.238 91 D C 1.012 177.261 176.300 -0.086 0.000 1.054 91 D CA 0.490 54.426 54.000 -0.106 0.000 0.896 91 D CB 0.329 41.097 40.800 -0.053 0.000 1.118 91 D HN 0.462 nan 8.370 nan 0.000 0.497 92 K N 1.095 121.451 120.400 -0.072 0.000 2.355 92 K HA 0.096 4.418 4.320 0.004 0.000 0.270 92 K C 0.266 176.821 176.600 -0.075 0.000 1.003 92 K CA -0.536 55.740 56.287 -0.018 0.000 0.957 92 K CB 0.841 33.344 32.500 0.004 0.000 0.939 92 K HN -0.130 nan 8.250 nan 0.000 0.482 93 F N 2.687 122.520 119.950 -0.196 0.000 2.650 93 F HA -0.032 4.497 4.527 0.004 0.000 0.355 93 F C -0.381 175.234 175.800 -0.307 0.000 1.163 93 F CA 0.548 58.302 58.000 -0.410 0.000 1.374 93 F CB 0.269 38.779 39.000 -0.816 0.000 1.065 93 F HN 0.266 nan 8.300 nan 0.000 0.616 94 L N 6.401 126.702 121.223 -1.537 0.000 2.476 94 L HA 0.357 4.699 4.340 0.004 0.000 0.269 94 L C -2.469 173.608 176.870 -1.321 0.000 0.965 94 L CA -2.041 52.148 54.840 -1.086 0.000 0.845 94 L CB 2.113 43.813 42.059 -0.598 0.000 1.259 94 L HN 0.480 nan 8.230 nan 0.000 0.403 95 P HA 0.056 nan 4.420 nan 0.000 0.269 95 P C 0.223 177.304 177.300 -0.365 0.000 1.209 95 P CA -0.411 62.454 63.100 -0.392 0.000 0.776 95 P CB 0.604 32.254 31.700 -0.083 0.000 0.876 96 K N 1.746 121.963 120.400 -0.306 0.000 2.144 96 K HA -0.250 4.073 4.320 0.004 0.000 0.209 96 K C 0.596 176.961 176.600 -0.393 0.000 1.047 96 K CA 1.883 57.943 56.287 -0.379 0.000 0.927 96 K CB -0.616 31.638 32.500 -0.410 0.000 0.716 96 K HN 0.345 nan 8.250 nan 0.000 0.454 97 E N 0.775 120.839 120.200 -0.226 0.000 2.461 97 E HA -0.031 4.321 4.350 0.004 0.000 0.196 97 E C 0.485 176.998 176.600 -0.144 0.000 1.129 97 E CA 0.375 56.689 56.400 -0.143 0.000 0.902 97 E CB 0.245 29.950 29.700 0.008 0.000 0.963 97 E HN 0.354 nan 8.360 nan 0.000 0.503 98 E N -0.763 119.296 120.200 -0.234 0.000 2.641 98 E HA 0.138 4.490 4.350 0.004 0.000 0.224 98 E C 1.257 177.786 176.600 -0.118 0.000 0.951 98 E CA 0.047 56.369 56.400 -0.130 0.000 1.102 98 E CB 0.403 30.035 29.700 -0.112 0.000 1.091 98 E HN 0.286 nan 8.360 nan 0.000 0.507 99 L N -0.987 120.074 121.223 -0.271 0.000 2.341 99 L HA 0.067 4.410 4.340 0.004 0.000 0.214 99 L C 2.014 178.818 176.870 -0.110 0.000 1.115 99 L CA 0.556 55.315 54.840 -0.135 0.000 0.820 99 L CB -0.420 41.486 42.059 -0.256 0.000 0.944 99 L HN 0.129 nan 8.230 nan 0.000 0.452 100 W N 1.864 123.129 121.300 -0.058 0.000 2.280 100 W HA -0.230 4.432 4.660 0.004 0.000 0.332 100 W C -0.100 176.328 176.519 -0.152 0.000 1.300 100 W CA 0.816 58.106 57.345 -0.092 0.000 1.274 100 W CB -1.889 27.512 29.460 -0.100 0.000 1.141 100 W HN 0.144 nan 8.180 nan 0.000 0.474 101 P HA -0.144 nan 4.420 nan 0.000 0.234 101 P C 0.087 177.171 177.300 -0.360 0.000 1.167 101 P CA 1.597 64.525 63.100 -0.286 0.000 0.763 101 P CB -0.195 31.177 31.700 -0.547 0.000 0.835 102 Y N -1.715 118.611 120.300 0.044 0.000 2.453 102 Y HA 0.266 4.819 4.550 0.004 0.000 0.247 102 Y C 2.282 177.958 175.900 -0.373 0.000 1.124 102 Y CA -0.440 57.565 58.100 -0.158 0.000 1.243 102 Y CB -0.793 37.743 38.460 0.127 0.000 1.213 102 Y HN -0.246 nan 8.280 nan 0.000 0.523 103 L N 0.298 121.446 121.223 -0.124 0.000 2.261 103 L HA -0.256 4.086 4.340 0.004 0.000 0.216 103 L C 2.396 179.186 176.870 -0.133 0.000 1.114 103 L CA 1.942 56.658 54.840 -0.206 0.000 0.777 103 L CB -0.554 41.498 42.059 -0.011 0.000 0.910 103 L HN 0.492 nan 8.230 nan 0.000 0.440 104 H N -1.398 117.671 119.070 -0.001 0.000 2.395 104 H HA -0.156 4.402 4.556 0.004 0.000 0.299 104 H C 2.042 177.365 175.328 -0.010 0.000 1.070 104 H CA 1.270 57.315 56.048 -0.005 0.000 1.356 104 H CB -0.306 29.463 29.762 0.013 0.000 1.401 104 H HN 0.407 nan 8.280 nan 0.000 0.524 105 E N -0.064 119.856 120.200 -0.467 0.000 2.072 105 E HA -0.251 4.101 4.350 0.004 0.000 0.191 105 E C 1.859 178.387 176.600 -0.121 0.000 0.985 105 E CA 0.745 57.048 56.400 -0.161 0.000 0.801 105 E CB -0.346 29.268 29.700 -0.142 0.000 0.750 105 E HN 0.550 nan 8.360 nan 0.000 0.452 106 Y N 1.418 121.406 120.300 -0.520 0.000 2.114 106 Y HA -0.283 4.269 4.550 0.004 0.000 0.282 106 Y C 2.060 177.795 175.900 -0.275 0.000 1.165 106 Y CA 1.871 59.584 58.100 -0.644 0.000 1.148 106 Y CB -0.672 37.042 38.460 -1.244 0.000 0.972 106 Y HN -0.059 nan 8.280 nan 0.000 0.504 107 V N 1.305 121.033 119.914 -0.309 0.000 2.343 107 V HA -0.347 3.776 4.120 0.004 0.000 0.247 107 V C 2.294 178.299 176.094 -0.147 0.000 1.051 107 V CA 2.163 64.293 62.300 -0.283 0.000 1.036 107 V CB -0.798 30.946 31.823 -0.132 0.000 0.654 107 V HN 0.487 nan 8.190 nan 0.000 0.451 108 N N 0.539 119.203 118.700 -0.060 0.000 2.084 108 N HA -0.169 4.573 4.740 0.004 0.000 0.190 108 N C 1.814 177.329 175.510 0.008 0.000 1.030 108 N CA 1.434 54.489 53.050 0.008 0.000 0.849 108 N CB -0.285 38.233 38.487 0.051 0.000 1.012 108 N HN 0.535 nan 8.380 nan 0.000 0.423 109 K N 0.637 121.028 120.400 -0.016 0.000 2.283 109 K HA 0.038 4.361 4.320 0.004 0.000 0.202 109 K C 2.036 178.620 176.600 -0.027 0.000 1.048 109 K CA 0.459 56.751 56.287 0.009 0.000 0.948 109 K CB 0.057 32.581 32.500 0.039 0.000 0.742 109 K HN 0.220 nan 8.250 nan 0.000 0.458 110 I N 1.529 122.024 120.570 -0.126 0.000 2.233 110 I HA -0.245 3.928 4.170 0.004 0.000 0.243 110 I C 2.429 178.565 176.117 0.030 0.000 1.093 110 I CA 1.084 62.296 61.300 -0.146 0.000 1.380 110 I CB -0.378 37.454 38.000 -0.281 0.000 1.067 110 I HN 0.153 nan 8.210 nan 0.000 0.413 111 I N -1.075 119.558 120.570 0.106 0.000 2.286 111 I HA -0.245 3.928 4.170 0.004 0.000 0.248 111 I C 1.939 178.201 176.117 0.241 0.000 1.115 111 I CA 1.857 63.334 61.300 0.295 0.000 1.392 111 I CB -0.850 37.336 38.000 0.309 0.000 1.065 111 I HN 0.243 nan 8.210 nan 0.000 0.418 112 N N 0.727 119.510 118.700 0.138 0.000 2.120 112 N HA -0.175 4.567 4.740 0.004 0.000 0.188 112 N C 1.843 177.383 175.510 0.051 0.000 1.024 112 N CA 1.449 54.561 53.050 0.103 0.000 0.852 112 N CB -0.265 38.269 38.487 0.078 0.000 1.003 112 N HN 0.334 nan 8.380 nan 0.000 0.424 113 F N 1.232 121.091 119.950 -0.151 0.000 2.026 113 F HA -0.252 4.277 4.527 0.004 0.000 0.296 113 F C 1.693 177.291 175.800 -0.336 0.000 1.133 113 F CA 1.580 59.411 58.000 -0.281 0.000 1.188 113 F CB -0.530 38.194 39.000 -0.459 0.000 0.968 113 F HN 0.038 nan 8.300 nan 0.000 0.476 114 Y N 0.163 120.348 120.300 -0.192 0.000 2.497 114 Y HA -0.092 4.460 4.550 0.004 0.000 0.292 114 Y C 2.571 178.266 175.900 -0.342 0.000 1.137 114 Y CA 1.251 59.019 58.100 -0.554 0.000 1.285 114 Y CB -0.752 36.861 38.460 -1.412 0.000 0.991 114 Y HN 0.105 nan 8.280 nan 0.000 0.556 115 R N 0.195 120.734 120.500 0.064 0.000 2.090 115 R HA -0.117 4.225 4.340 0.004 0.000 0.228 115 R C 1.891 178.248 176.300 0.094 0.000 1.110 115 R CA 1.118 57.385 56.100 0.278 0.000 0.973 115 R CB 0.144 30.595 30.300 0.252 0.000 0.869 115 R HN 0.206 nan 8.270 nan 0.000 0.440 116 E N 0.743 120.917 120.200 -0.043 0.000 2.046 116 E HA -0.161 4.192 4.350 0.004 0.000 0.190 116 E C 1.747 178.281 176.600 -0.110 0.000 0.982 116 E CA 1.116 57.460 56.400 -0.093 0.000 0.800 116 E CB -0.047 29.547 29.700 -0.175 0.000 0.756 116 E HN 0.446 nan 8.360 nan 0.000 0.449 117 E N -0.224 119.859 120.200 -0.195 0.000 2.265 117 E HA -0.092 4.260 4.350 0.004 0.000 0.196 117 E C 0.950 177.555 176.600 0.008 0.000 0.996 117 E CA 0.586 56.909 56.400 -0.128 0.000 0.832 117 E CB -0.071 29.532 29.700 -0.161 0.000 0.756 117 E HN 0.385 nan 8.360 nan 0.000 0.491 118 G N 2.255 111.095 108.800 0.067 0.000 2.160 118 G HA2 -0.323 3.639 3.960 0.004 0.000 0.251 118 G HA3 -0.323 3.639 3.960 0.004 0.000 0.251 118 G C -0.032 174.981 174.900 0.188 0.000 1.008 118 G CA 0.897 46.077 45.100 0.133 0.000 0.724 118 G HN 0.355 nan 8.290 nan 0.000 0.514 119 K N -1.297 119.242 120.400 0.232 0.000 2.553 119 K HA 0.707 5.030 4.320 0.004 0.000 0.250 119 K C -1.362 175.373 176.600 0.224 0.000 0.953 119 K CA -1.249 55.192 56.287 0.257 0.000 0.800 119 K CB 1.470 34.105 32.500 0.225 0.000 1.243 119 K HN -0.042 nan 8.250 nan 0.000 0.435 120 F N 2.541 122.474 119.950 -0.029 0.000 2.443 120 F HA 0.408 4.937 4.527 0.004 0.000 0.335 120 F C -1.985 173.573 175.800 -0.404 0.000 1.104 120 F CA -2.235 55.589 58.000 -0.293 0.000 1.013 120 F CB 1.547 40.444 39.000 -0.172 0.000 1.136 120 F HN 0.444 nan 8.300 nan 0.000 0.470 121 P HA 0.012 nan 4.420 nan 0.000 0.266 121 P C 0.125 177.308 177.300 -0.195 0.000 1.193 121 P CA 0.280 63.014 63.100 -0.610 0.000 0.770 121 P CB 0.583 31.861 31.700 -0.704 0.000 0.836 122 Q N 0.624 120.373 119.800 -0.084 0.000 2.083 122 Q HA 0.002 4.344 4.340 0.004 0.000 0.198 122 Q C 0.791 176.795 176.000 0.006 0.000 0.969 122 Q CA 1.005 56.807 55.803 -0.001 0.000 0.838 122 Q CB -0.067 28.697 28.738 0.043 0.000 0.900 122 Q HN 0.465 nan 8.270 nan 0.000 0.436 123 V N -4.044 115.876 119.914 0.010 0.000 3.160 123 V HA 0.753 4.875 4.120 0.004 0.000 0.310 123 V C -0.699 175.422 176.094 0.046 0.000 1.181 123 V CA -1.055 61.270 62.300 0.041 0.000 1.047 123 V CB 2.324 34.182 31.823 0.060 0.000 1.068 123 V HN -0.179 nan 8.190 nan 0.000 0.441 124 V N 1.094 121.060 119.914 0.087 0.000 2.925 124 V HA 0.785 4.908 4.120 0.004 0.000 0.311 124 V C -0.105 176.047 176.094 0.097 0.000 1.104 124 V CA 0.185 62.539 62.300 0.090 0.000 0.954 124 V CB 2.312 34.188 31.823 0.088 0.000 1.022 124 V HN 1.288 nan 8.190 nan 0.000 0.427 125 T N -0.461 114.081 114.554 -0.020 0.000 2.786 125 T HA 0.672 5.024 4.350 0.004 0.000 0.283 125 T C -0.266 174.434 174.700 -0.000 0.000 0.992 125 T CA -0.456 61.579 62.100 -0.109 0.000 0.954 125 T CB 1.334 69.902 68.868 -0.500 0.000 0.934 125 T HN 0.903 nan 8.240 nan 0.000 0.440 126 T N 0.895 115.484 114.554 0.058 0.000 2.895 126 T HA 0.650 5.002 4.350 0.004 0.000 0.283 126 T C -0.965 173.744 174.700 0.015 0.000 1.014 126 T CA -0.768 61.448 62.100 0.194 0.000 1.037 126 T CB 0.774 69.799 68.868 0.262 0.000 1.006 126 T HN 0.789 nan 8.240 nan 0.000 0.468 127 H N 0.677 119.990 119.070 0.406 0.000 2.744 127 H HA 0.600 5.158 4.556 0.004 0.000 0.339 127 H C -0.903 174.766 175.328 0.567 0.000 1.004 127 H CA -0.372 55.957 56.048 0.468 0.000 1.257 127 H CB 0.734 30.755 29.762 0.432 0.000 1.552 127 H HN 0.900 nan 8.280 nan 0.000 0.522 128 Y N 0.078 120.708 120.300 0.551 0.000 2.507 128 Y HA -0.288 4.264 4.550 0.004 0.000 0.021 128 Y C 1.468 177.706 175.900 0.562 0.000 1.703 128 Y CA 0.844 59.226 58.100 0.471 0.000 1.418 128 Y CB -0.408 38.194 38.460 0.238 0.000 2.064 128 Y HN 0.844 nan 8.280 nan 0.000 0.254 129 G N 1.802 110.600 108.800 -0.003 0.000 2.491 129 G HA2 -0.350 3.612 3.960 0.004 0.000 0.218 129 G HA3 -0.350 3.612 3.960 0.004 0.000 0.218 129 G C 0.988 176.160 174.900 0.454 0.000 1.180 129 G CA 1.491 46.719 45.100 0.213 0.000 0.774 129 G HN 0.959 nan 8.290 nan 0.000 0.562 130 D N 0.470 121.122 120.400 0.421 0.000 2.123 130 D HA -0.003 4.639 4.640 0.004 0.000 0.196 130 D C 2.372 178.766 176.300 0.156 0.000 0.992 130 D CA 1.442 55.483 54.000 0.068 0.000 0.833 130 D CB -1.143 39.433 40.800 -0.374 0.000 0.954 130 D HN 0.334 nan 8.370 nan 0.000 0.455 131 G N 0.098 109.042 108.800 0.240 0.000 2.402 131 G HA2 -0.095 3.867 3.960 0.004 0.000 0.216 131 G HA3 -0.095 3.867 3.960 0.004 0.000 0.216 131 G C 1.720 176.723 174.900 0.172 0.000 1.162 131 G CA 0.753 45.996 45.100 0.239 0.000 0.777 131 G HN 0.480 nan 8.290 nan 0.000 0.539 132 G N 0.928 109.820 108.800 0.154 0.000 2.418 132 G HA2 -0.139 3.824 3.960 0.004 0.000 0.217 132 G HA3 -0.139 3.824 3.960 0.004 0.000 0.217 132 G C 1.747 176.554 174.900 -0.156 0.000 1.158 132 G CA 1.005 46.057 45.100 -0.080 0.000 0.771 132 G HN 0.404 nan 8.290 nan 0.000 0.545 133 L N 1.577 122.788 121.223 -0.021 0.000 2.043 133 L HA -0.010 4.332 4.340 0.004 0.000 0.212 133 L C 2.998 179.826 176.870 -0.070 0.000 1.075 133 L CA 2.237 57.074 54.840 -0.004 0.000 0.752 133 L CB -0.801 41.371 42.059 0.187 0.000 0.891 133 L HN 0.253 nan 8.230 nan 0.000 0.432 134 A N -0.468 122.341 122.820 -0.019 0.000 1.858 134 A HA -0.086 4.236 4.320 0.004 0.000 0.216 134 A C 2.394 179.844 177.584 -0.222 0.000 1.190 134 A CA 1.683 53.705 52.037 -0.026 0.000 0.617 134 A CB -1.699 17.411 19.000 0.183 0.000 0.827 134 A HN 0.528 nan 8.150 nan 0.000 0.443 135 G N -0.684 107.890 108.800 -0.377 0.000 2.475 135 G HA2 -0.132 3.831 3.960 0.004 0.000 0.220 135 G HA3 -0.132 3.831 3.960 0.004 0.000 0.220 135 G C 1.477 175.745 174.900 -1.054 0.000 1.125 135 G CA 1.352 45.963 45.100 -0.815 0.000 0.755 135 G HN 0.339 nan 8.290 nan 0.000 0.565 136 V N 0.928 120.371 119.914 -0.784 0.000 2.270 136 V HA -0.120 4.003 4.120 0.004 0.000 0.245 136 V C 2.913 178.749 176.094 -0.430 0.000 1.043 136 V CA 1.565 63.540 62.300 -0.542 0.000 1.014 136 V CB -0.554 31.066 31.823 -0.338 0.000 0.645 136 V HN 0.356 nan 8.190 nan 0.000 0.447 137 L N -0.633 120.411 121.223 -0.298 0.000 2.042 137 L HA -0.215 4.127 4.340 0.004 0.000 0.210 137 L C 2.490 179.254 176.870 -0.176 0.000 1.076 137 L CA 1.376 56.097 54.840 -0.198 0.000 0.749 137 L CB -0.696 41.297 42.059 -0.110 0.000 0.893 137 L HN 0.339 nan 8.230 nan 0.000 0.432 138 L N 0.223 121.330 121.223 -0.193 0.000 2.131 138 L HA -0.199 4.143 4.340 0.004 0.000 0.210 138 L C 2.497 179.303 176.870 -0.107 0.000 1.092 138 L CA 1.758 56.520 54.840 -0.131 0.000 0.759 138 L CB -0.576 41.399 42.059 -0.139 0.000 0.903 138 L HN 0.151 nan 8.230 nan 0.000 0.435 139 K N -0.822 119.486 120.400 -0.153 0.000 2.167 139 K HA -0.175 4.148 4.320 0.004 0.000 0.203 139 K C 1.882 178.440 176.600 -0.070 0.000 1.052 139 K CA 1.156 57.417 56.287 -0.043 0.000 0.956 139 K CB -0.102 32.461 32.500 0.104 0.000 0.735 139 K HN 0.391 nan 8.250 nan 0.000 0.451 140 N N 0.453 119.059 118.700 -0.157 0.000 2.459 140 N HA -0.050 4.693 4.740 0.004 0.000 0.181 140 N C 1.279 176.743 175.510 -0.078 0.000 1.046 140 N CA 0.913 53.880 53.050 -0.137 0.000 0.904 140 N CB 0.181 38.543 38.487 -0.209 0.000 0.964 140 N HN 0.264 nan 8.380 nan 0.000 0.444 141 I N -0.999 119.528 120.570 -0.072 0.000 2.899 141 I HA 0.057 4.229 4.170 0.004 0.000 0.257 141 I C 1.465 177.545 176.117 -0.062 0.000 1.115 141 I CA 0.299 61.567 61.300 -0.053 0.000 1.451 141 I CB 0.096 38.073 38.000 -0.037 0.000 1.251 141 I HN -0.053 nan 8.210 nan 0.000 0.456 142 K N 0.948 121.309 120.400 -0.065 0.000 2.353 142 K HA 0.264 4.587 4.320 0.004 0.000 0.195 142 K C 0.941 177.491 176.600 -0.084 0.000 1.031 142 K CA 0.630 56.849 56.287 -0.113 0.000 1.079 142 K CB 0.544 32.961 32.500 -0.138 0.000 0.857 142 K HN 0.380 nan 8.250 nan 0.000 0.535 143 G N 2.216 110.993 108.800 -0.039 0.000 2.221 143 G HA2 -0.255 3.708 3.960 0.004 0.000 0.265 143 G HA3 -0.255 3.708 3.960 0.004 0.000 0.265 143 G C -0.127 174.781 174.900 0.014 0.000 1.041 143 G CA 0.025 45.120 45.100 -0.009 0.000 0.807 143 G HN 0.218 nan 8.290 nan 0.000 0.502 144 L N 1.822 123.063 121.223 0.031 0.000 2.265 144 L HA 0.375 4.717 4.340 0.004 0.000 0.288 144 L C -1.297 175.656 176.870 0.139 0.000 1.058 144 L CA -2.111 52.764 54.840 0.059 0.000 0.809 144 L CB 1.171 43.261 42.059 0.051 0.000 1.179 144 L HN 0.016 nan 8.230 nan 0.000 0.429 145 P HA 0.136 nan 4.420 nan 0.000 0.271 145 P C -1.115 176.299 177.300 0.191 0.000 1.216 145 P CA 0.071 63.239 63.100 0.112 0.000 0.776 145 P CB 0.693 32.407 31.700 0.022 0.000 0.881 146 F N -0.847 119.094 119.950 -0.015 0.000 2.643 146 F HA 0.751 5.280 4.527 0.004 0.000 0.314 146 F C -0.661 175.122 175.800 -0.028 0.000 1.096 146 F CA -1.021 56.968 58.000 -0.019 0.000 0.953 146 F CB 1.442 40.436 39.000 -0.009 0.000 1.345 146 F HN 0.366 nan 8.300 nan 0.000 0.468 147 T N -0.429 114.145 114.554 0.034 0.000 2.912 147 T HA 0.704 5.057 4.350 0.004 0.000 0.288 147 T C -1.517 173.255 174.700 0.120 0.000 1.030 147 T CA -0.525 61.522 62.100 -0.088 0.000 1.020 147 T CB 1.951 70.746 68.868 -0.122 0.000 1.056 147 T HN 0.764 nan 8.240 nan 0.000 0.480 148 F N 1.135 120.999 119.950 -0.144 0.000 2.532 148 F HA 0.692 5.222 4.527 0.004 0.000 0.321 148 F C -0.812 174.901 175.800 -0.146 0.000 1.089 148 F CA -0.888 57.069 58.000 -0.073 0.000 0.926 148 F CB 2.279 41.286 39.000 0.011 0.000 1.168 148 F HN 0.741 nan 8.300 nan 0.000 0.459 149 T N 4.798 118.792 114.554 -0.933 0.000 3.008 149 T HA 0.329 4.681 4.350 0.004 0.000 0.328 149 T C 0.882 174.918 174.700 -1.107 0.000 1.020 149 T CA -0.188 61.384 62.100 -0.880 0.000 1.043 149 T CB 1.202 69.766 68.868 -0.507 0.000 1.010 149 T HN 0.850 nan 8.240 nan 0.000 0.466 150 G N 1.446 109.570 108.800 -1.127 0.000 2.446 150 G HA2 -0.202 3.760 3.960 0.004 0.000 0.217 150 G HA3 -0.202 3.760 3.960 0.004 0.000 0.217 150 G C 1.032 175.877 174.900 -0.091 0.000 1.168 150 G CA 1.187 45.941 45.100 -0.576 0.000 0.771 150 G HN 0.932 nan 8.290 nan 0.000 0.551 151 H N -1.007 117.999 119.070 -0.106 0.000 4.912 151 H HA -0.200 4.359 4.556 0.004 0.000 0.092 151 H C 0.603 175.962 175.328 0.052 0.000 0.587 151 H CA 1.789 57.827 56.048 -0.017 0.000 1.168 151 H CB -1.612 28.186 29.762 0.060 0.000 0.574 151 H HN 0.623 nan 8.280 nan 0.000 0.652 152 S N 0.172 115.972 115.700 0.168 0.000 2.388 152 S HA 0.437 4.910 4.470 0.004 0.000 0.279 152 S C -0.657 173.959 174.600 0.026 0.000 0.987 152 S CA -0.599 57.678 58.200 0.129 0.000 0.993 152 S CB 0.112 63.455 63.200 0.238 0.000 1.207 152 S HN 0.310 nan 8.310 nan 0.000 0.425 153 L N 3.809 125.014 121.223 -0.029 0.000 2.418 153 L HA 0.480 4.822 4.340 0.004 0.000 0.265 153 L C 1.972 178.870 176.870 0.046 0.000 1.143 153 L CA -0.125 54.685 54.840 -0.049 0.000 0.809 153 L CB 0.588 42.555 42.059 -0.154 0.000 1.124 153 L HN 0.839 nan 8.230 nan 0.000 0.456 154 G N 0.894 109.757 108.800 0.105 0.000 2.418 154 G HA2 -0.245 3.717 3.960 0.004 0.000 0.217 154 G HA3 -0.245 3.717 3.960 0.004 0.000 0.217 154 G C 1.584 176.468 174.900 -0.027 0.000 1.158 154 G CA 0.880 46.072 45.100 0.153 0.000 0.771 154 G HN 0.820 nan 8.290 nan 0.000 0.545 155 A N 0.589 123.329 122.820 -0.133 0.000 1.884 155 A HA -0.237 4.086 4.320 0.004 0.000 0.219 155 A C 2.379 179.790 177.584 -0.289 0.000 1.197 155 A CA 2.457 54.194 52.037 -0.499 0.000 0.637 155 A CB -0.617 17.805 19.000 -0.963 0.000 0.827 155 A HN 0.363 nan 8.150 nan 0.000 0.450 156 Q N -0.578 119.161 119.800 -0.101 0.000 2.181 156 Q HA -0.133 4.209 4.340 0.004 0.000 0.205 156 Q C 2.070 178.041 176.000 -0.047 0.000 0.980 156 Q CA 1.944 57.734 55.803 -0.021 0.000 0.862 156 Q CB -0.275 28.478 28.738 0.025 0.000 0.905 156 Q HN 0.781 nan 8.270 nan 0.000 0.429 157 K N -0.037 120.329 120.400 -0.056 0.000 2.025 157 K HA -0.068 4.254 4.320 0.004 0.000 0.207 157 K C 1.936 178.413 176.600 -0.205 0.000 1.049 157 K CA 1.133 57.386 56.287 -0.058 0.000 0.933 157 K CB -0.052 32.494 32.500 0.076 0.000 0.714 157 K HN 0.188 nan 8.250 nan 0.000 0.438 158 M N 0.950 120.287 119.600 -0.438 0.000 2.144 158 M HA -0.192 4.290 4.480 0.004 0.000 0.260 158 M C 1.819 177.961 176.300 -0.263 0.000 1.067 158 M CA 1.314 56.253 55.300 -0.601 0.000 1.095 158 M CB -0.221 31.960 32.600 -0.698 0.000 1.365 158 M HN 0.133 nan 8.290 nan 0.000 0.406 159 E N 0.774 120.882 120.200 -0.153 0.000 2.002 159 E HA -0.097 4.255 4.350 0.004 0.000 0.205 159 E C 0.670 177.243 176.600 -0.046 0.000 1.020 159 E CA 1.131 57.498 56.400 -0.056 0.000 0.856 159 E CB -0.447 29.252 29.700 -0.001 0.000 0.788 159 E HN 0.192 nan 8.360 nan 0.000 0.477 160 K N 0.642 121.023 120.400 -0.032 0.000 2.419 160 K HA 0.165 4.487 4.320 0.004 0.000 0.282 160 K C 0.421 177.009 176.600 -0.020 0.000 1.056 160 K CA 0.725 57.004 56.287 -0.014 0.000 1.035 160 K CB -0.407 32.094 32.500 0.000 0.000 0.921 160 K HN 0.368 nan 8.250 nan 0.000 0.472 161 L N -0.967 120.254 121.223 -0.004 0.000 3.640 161 L HA -0.228 4.114 4.340 0.004 0.000 0.424 161 L C 0.508 177.375 176.870 -0.005 0.000 1.237 161 L CA 0.807 55.657 54.840 0.016 0.000 0.849 161 L CB -3.055 nan 42.059 nan 0.000 1.990 161 L HN 0.844 nan 8.230 nan 0.000 0.710 162 N N -1.331 117.356 118.700 -0.021 0.000 2.236 162 N HA 0.669 5.411 4.740 0.004 0.000 0.238 162 N C 0.999 176.496 175.510 -0.022 0.000 1.244 162 N CA 0.936 53.961 53.050 -0.041 0.000 0.848 162 N CB 0.663 nan 38.487 nan 0.000 1.094 162 N HN 2.372 nan 8.380 nan 0.000 0.448 163 V N -0.202 119.685 119.914 -0.045 0.000 2.169 163 V HA 0.536 4.658 4.120 0.004 0.000 0.271 163 V C 1.183 177.276 176.094 -0.002 0.000 1.372 163 V CA 0.079 62.376 62.300 -0.006 0.000 1.348 163 V CB -1.068 nan 31.823 nan 0.000 1.379 163 V HN 1.194 nan 8.190 nan 0.000 0.491 164 N N 1.878 120.581 118.700 0.005 0.000 3.105 164 N HA 0.300 5.042 4.740 0.004 0.000 0.309 164 N C 1.242 176.758 175.510 0.009 0.000 1.291 164 N CA 0.684 53.736 53.050 0.003 0.000 1.153 164 N CB -0.708 37.781 38.487 0.004 0.000 1.447 164 N HN 0.959 nan 8.380 nan 0.000 0.555 165 T N -1.864 112.697 114.554 0.011 0.000 10.649 165 T HA -0.305 4.048 4.350 0.004 0.000 0.405 165 T C 1.885 176.597 174.700 0.020 0.000 1.545 165 T CA 2.159 64.267 62.100 0.013 0.000 2.508 165 T CB -1.724 67.147 68.868 0.006 0.000 2.850 165 T HN 0.675 nan 8.240 nan 0.000 1.062 166 S N 1.050 116.764 115.700 0.023 0.000 2.335 166 S HA 0.106 4.579 4.470 0.004 0.000 0.217 166 S C 1.684 176.308 174.600 0.040 0.000 1.032 166 S CA 1.313 59.529 58.200 0.028 0.000 0.985 166 S CB -0.402 62.815 63.200 0.027 0.000 0.896 166 S HN 1.020 nan 8.310 nan 0.000 0.445 167 N N -0.033 118.698 118.700 0.052 0.000 3.322 167 N HA 0.537 5.280 4.740 0.004 0.000 0.290 167 N C 0.163 175.728 175.510 0.092 0.000 1.297 167 N CA 0.283 53.382 53.050 0.081 0.000 1.167 167 N CB -1.215 37.332 38.487 0.100 0.000 1.434 167 N HN 0.396 nan 8.380 nan 0.000 0.526 168 F N -0.834 119.159 119.950 0.072 0.000 2.490 168 F HA 0.456 4.986 4.527 0.004 0.000 0.280 168 F C 2.454 178.303 175.800 0.080 0.000 1.030 168 F CA 1.232 59.274 58.000 0.070 0.000 1.367 168 F CB -0.719 nan 39.000 nan 0.000 1.131 168 F HN 0.745 nan 8.300 nan 0.000 0.632 169 K N 0.752 121.185 120.400 0.054 0.000 2.166 169 K HA 0.259 4.582 4.320 0.004 0.000 0.201 169 K C 1.954 178.585 176.600 0.052 0.000 1.052 169 K CA 1.582 57.892 56.287 0.039 0.000 0.969 169 K CB -1.618 nan 32.500 nan 0.000 0.761 169 K HN 0.778 nan 8.250 nan 0.000 0.459 170 E N 0.727 120.961 120.200 0.058 0.000 2.150 170 E HA -0.052 4.300 4.350 0.004 0.000 0.193 170 E C 2.118 178.761 176.600 0.071 0.000 0.985 170 E CA 1.545 57.973 56.400 0.047 0.000 0.814 170 E CB -0.510 29.220 29.700 0.051 0.000 0.752 170 E HN 0.507 nan 8.360 nan 0.000 0.466 171 M N 0.455 120.164 119.600 0.180 0.000 2.134 171 M HA 0.025 4.507 4.480 0.004 0.000 0.262 171 M C 2.007 178.525 176.300 0.363 0.000 1.076 171 M CA 1.719 57.248 55.300 0.383 0.000 1.143 171 M CB -0.792 32.111 32.600 0.505 0.000 1.346 171 M HN 0.379 nan 8.290 nan 0.000 0.421 172 D N 0.895 121.480 120.400 0.309 0.000 2.310 172 D HA -0.112 4.530 4.640 0.004 0.000 0.212 172 D C 1.847 178.213 176.300 0.111 0.000 0.965 172 D CA 1.626 55.782 54.000 0.260 0.000 0.879 172 D CB 0.353 41.273 40.800 0.201 0.000 0.921 172 D HN 0.458 nan 8.370 nan 0.000 0.510 173 E N -0.609 119.615 120.200 0.040 0.000 2.318 173 E HA 0.144 4.497 4.350 0.004 0.000 0.193 173 E C 2.082 178.604 176.600 -0.130 0.000 0.998 173 E CA 1.064 57.450 56.400 -0.023 0.000 0.859 173 E CB -0.825 nan 29.700 nan 0.000 0.812 173 E HN 0.386 nan 8.360 nan 0.000 0.492 174 R N -0.842 119.485 120.500 -0.288 0.000 2.397 174 R HA 0.538 4.880 4.340 0.004 0.000 0.241 174 R C 1.078 176.756 176.300 -1.036 0.000 0.914 174 R CA 0.696 56.402 56.100 -0.657 0.000 1.071 174 R CB -0.411 29.369 30.300 -0.866 0.000 1.116 174 R HN 0.456 nan 8.270 nan 0.000 0.524 175 F N -1.205 118.626 119.950 -0.200 0.000 2.974 175 F HA 0.306 4.835 4.527 0.004 0.000 0.357 175 F C 0.036 175.595 175.800 -0.402 0.000 1.114 175 F CA -1.165 56.554 58.000 -0.469 0.000 1.099 175 F CB 0.724 39.024 39.000 -1.167 0.000 1.205 175 F HN -0.064 nan 8.300 nan 0.000 0.535 176 K N 0.268 120.656 120.400 -0.020 0.000 3.177 176 K HA -0.229 4.093 4.320 0.004 0.000 0.266 176 K C 0.495 177.151 176.600 0.092 0.000 0.937 176 K CA 0.204 56.561 56.287 0.117 0.000 0.702 176 K CB -2.470 30.167 32.500 0.227 0.000 1.365 176 K HN 0.216 nan 8.250 nan 0.000 0.466 177 F N 0.142 120.236 119.950 0.241 0.000 2.171 177 F HA -0.190 4.340 4.527 0.004 0.000 0.300 177 F C 2.666 178.491 175.800 0.040 0.000 1.090 177 F CA 1.957 60.042 58.000 0.143 0.000 1.293 177 F CB -0.402 38.680 39.000 0.136 0.000 1.013 177 F HN 0.582 nan 8.300 nan 0.000 0.486 178 H N 0.149 119.302 119.070 0.138 0.000 2.546 178 H HA 0.060 4.618 4.556 0.004 0.000 0.277 178 H C 1.814 177.074 175.328 -0.112 0.000 1.004 178 H CA 1.022 57.077 56.048 0.012 0.000 1.231 178 H CB -0.306 29.463 29.762 0.013 0.000 1.382 178 H HN 0.272 nan 8.280 nan 0.000 0.580 179 R N 0.299 120.385 120.500 -0.690 0.000 2.087 179 R HA 0.099 4.442 4.340 0.004 0.000 0.216 179 R C 2.682 178.378 176.300 -1.007 0.000 1.114 179 R CA 0.505 56.045 56.100 -0.932 0.000 1.002 179 R CB 0.094 29.814 30.300 -0.967 0.000 0.903 179 R HN 0.214 nan 8.270 nan 0.000 0.445 180 R N 1.131 121.190 120.500 -0.736 0.000 2.070 180 R HA -0.121 4.221 4.340 0.004 0.000 0.233 180 R C 2.058 178.213 176.300 -0.241 0.000 1.137 180 R CA 1.484 57.308 56.100 -0.460 0.000 0.945 180 R CB -0.159 30.260 30.300 0.199 0.000 0.845 180 R HN 0.063 nan 8.270 nan 0.000 0.430 181 I N 1.546 122.061 120.570 -0.092 0.000 2.163 181 I HA -0.288 3.884 4.170 0.004 0.000 0.243 181 I C 2.345 178.430 176.117 -0.053 0.000 1.085 181 I CA 1.299 62.590 61.300 -0.014 0.000 1.347 181 I CB -1.054 36.920 38.000 -0.044 0.000 1.044 181 I HN 0.262 nan 8.210 nan 0.000 0.408 182 I N 0.993 121.469 120.570 -0.156 0.000 2.394 182 I HA -0.178 3.994 4.170 0.004 0.000 0.251 182 I C 2.711 178.729 176.117 -0.166 0.000 1.136 182 I CA 1.287 62.502 61.300 -0.141 0.000 1.425 182 I CB -1.621 36.273 38.000 -0.177 0.000 1.079 182 I HN 0.116 nan 8.210 nan 0.000 0.425 183 A N 0.732 123.372 122.820 -0.300 0.000 1.897 183 A HA -0.142 4.181 4.320 0.004 0.000 0.215 183 A C 2.207 179.700 177.584 -0.151 0.000 1.181 183 A CA 1.009 52.880 52.037 -0.275 0.000 0.620 183 A CB -0.474 18.184 19.000 -0.569 0.000 0.821 183 A HN 0.446 nan 8.150 nan 0.000 0.443 184 E N -0.307 119.823 120.200 -0.117 0.000 2.204 184 E HA -0.150 4.202 4.350 0.004 0.000 0.194 184 E C 2.215 178.756 176.600 -0.099 0.000 0.989 184 E CA 0.835 57.161 56.400 -0.123 0.000 0.824 184 E CB -0.125 29.570 29.700 -0.008 0.000 0.756 184 E HN 0.544 nan 8.360 nan 0.000 0.477 185 R N 0.435 120.942 120.500 0.012 0.000 2.073 185 R HA -0.009 4.333 4.340 0.004 0.000 0.229 185 R C 2.449 178.760 176.300 0.018 0.000 1.120 185 R CA 0.697 56.834 56.100 0.061 0.000 0.967 185 R CB -0.257 30.101 30.300 0.097 0.000 0.862 185 R HN 0.137 nan 8.270 nan 0.000 0.436 186 L N 0.306 121.542 121.223 0.021 0.000 2.046 186 L HA -0.187 4.155 4.340 0.004 0.000 0.208 186 L C 2.274 179.251 176.870 0.178 0.000 1.077 186 L CA 1.444 56.359 54.840 0.124 0.000 0.747 186 L CB -0.588 41.545 42.059 0.124 0.000 0.896 186 L HN 0.278 nan 8.230 nan 0.000 0.432 187 T N -0.398 114.155 114.554 -0.002 0.000 2.674 187 T HA -0.248 4.104 4.350 0.004 0.000 0.265 187 T C 1.892 176.573 174.700 -0.031 0.000 1.039 187 T CA 1.603 63.666 62.100 -0.062 0.000 1.150 187 T CB -0.238 68.266 68.868 -0.606 0.000 0.864 187 T HN 0.215 nan 8.240 nan 0.000 0.427 188 M N 1.183 120.721 119.600 -0.102 0.000 2.082 188 M HA -0.141 4.342 4.480 0.004 0.000 0.258 188 M C 2.727 178.986 176.300 -0.069 0.000 1.069 188 M CA 1.507 56.782 55.300 -0.041 0.000 1.102 188 M CB -0.540 32.071 32.600 0.017 0.000 1.336 188 M HN 0.236 nan 8.290 nan 0.000 0.404 189 S N -0.658 115.009 115.700 -0.055 0.000 2.370 189 S HA -0.168 4.305 4.470 0.004 0.000 0.226 189 S C 1.650 176.104 174.600 -0.244 0.000 1.033 189 S CA 1.429 59.534 58.200 -0.159 0.000 1.011 189 S CB -0.197 62.876 63.200 -0.212 0.000 0.852 189 S HN 0.496 nan 8.310 nan 0.000 0.457 190 Y N 1.201 121.493 120.300 -0.013 0.000 2.509 190 Y HA 0.519 5.072 4.550 0.004 0.000 0.270 190 Y C 1.356 177.098 175.900 -0.264 0.000 1.103 190 Y CA -0.089 58.015 58.100 0.007 0.000 1.278 190 Y CB -0.469 38.132 38.460 0.235 0.000 1.087 190 Y HN 0.278 nan 8.280 nan 0.000 0.542 191 A N 1.079 123.745 122.820 -0.256 0.000 2.566 191 A HA -0.088 4.235 4.320 0.004 0.000 0.245 191 A C 0.971 178.216 177.584 -0.564 0.000 1.056 191 A CA 0.411 52.007 52.037 -0.736 0.000 0.757 191 A CB -0.081 18.717 19.000 -0.336 0.000 0.979 191 A HN 0.437 nan 8.150 nan 0.000 0.508 192 D N 1.076 121.081 120.400 -0.659 0.000 2.347 192 D HA 0.026 4.668 4.640 0.004 0.000 0.215 192 D C -0.020 176.090 176.300 -0.317 0.000 0.976 192 D CA 1.167 54.941 54.000 -0.377 0.000 0.884 192 D CB 0.277 40.895 40.800 -0.302 0.000 0.915 192 D HN 0.384 nan 8.370 nan 0.000 0.526 193 K N 0.585 120.765 120.400 -0.366 0.000 2.584 193 K HA 0.196 4.518 4.320 0.004 0.000 0.260 193 K C -1.545 174.834 176.600 -0.368 0.000 0.949 193 K CA -0.647 55.436 56.287 -0.340 0.000 0.888 193 K CB 2.173 34.517 32.500 -0.261 0.000 1.330 193 K HN -0.080 nan 8.250 nan 0.000 0.432 194 I N 4.417 124.677 120.570 -0.517 0.000 2.312 194 I HA 0.401 4.573 4.170 0.004 0.000 0.290 194 I C -0.598 175.244 176.117 -0.457 0.000 1.008 194 I CA -0.573 60.408 61.300 -0.531 0.000 1.226 194 I CB 0.428 37.902 38.000 -0.877 0.000 1.371 194 I HN 0.513 nan 8.210 nan 0.000 0.468 195 I N 8.328 128.690 120.570 -0.346 0.000 2.371 195 I HA 0.352 4.524 4.170 0.004 0.000 0.290 195 I C -0.177 175.830 176.117 -0.183 0.000 1.028 195 I CA -0.693 60.450 61.300 -0.260 0.000 1.345 195 I CB 1.104 38.910 38.000 -0.324 0.000 1.407 195 I HN 0.486 nan 8.210 nan 0.000 0.501 196 V N 1.943 121.807 119.914 -0.083 0.000 2.715 196 V HA 0.450 4.572 4.120 0.004 0.000 0.310 196 V C 0.488 176.601 176.094 0.032 0.000 1.054 196 V CA -0.458 61.829 62.300 -0.022 0.000 0.928 196 V CB 1.708 33.525 31.823 -0.010 0.000 1.007 196 V HN 0.735 nan 8.190 nan 0.000 0.437 197 S N 1.818 117.561 115.700 0.071 0.000 2.406 197 S HA 0.062 4.535 4.470 0.004 0.000 0.228 197 S C 0.890 175.558 174.600 0.114 0.000 1.020 197 S CA 1.248 59.524 58.200 0.126 0.000 0.965 197 S CB -0.200 63.093 63.200 0.155 0.000 0.798 197 S HN 1.215 nan 8.310 nan 0.000 0.488 198 T N -1.494 113.113 114.554 0.089 0.000 2.864 198 T HA 0.437 4.789 4.350 0.004 0.000 0.299 198 T C 0.901 175.625 174.700 0.039 0.000 1.166 198 T CA -0.156 61.992 62.100 0.080 0.000 1.007 198 T CB 1.647 70.585 68.868 0.117 0.000 1.219 198 T HN -0.015 nan 8.240 nan 0.000 0.506 199 S N 0.269 115.999 115.700 0.049 0.000 2.423 199 S HA -0.143 4.329 4.470 0.004 0.000 0.231 199 S C 1.722 176.392 174.600 0.118 0.000 1.014 199 S CA 0.649 58.882 58.200 0.055 0.000 0.965 199 S CB -0.708 62.598 63.200 0.176 0.000 0.785 199 S HN 0.738 nan 8.310 nan 0.000 0.495 200 Q N 0.865 120.744 119.800 0.131 0.000 2.167 200 Q HA -0.090 4.252 4.340 0.004 0.000 0.202 200 Q C 2.240 178.309 176.000 0.115 0.000 0.970 200 Q CA 1.341 57.233 55.803 0.149 0.000 0.855 200 Q CB -0.185 28.628 28.738 0.125 0.000 0.911 200 Q HN 0.772 nan 8.270 nan 0.000 0.438 201 E N 1.082 121.333 120.200 0.086 0.000 2.077 201 E HA -0.231 4.122 4.350 0.004 0.000 0.193 201 E C 2.106 178.780 176.600 0.124 0.000 0.989 201 E CA 0.846 57.317 56.400 0.119 0.000 0.800 201 E CB 0.073 29.846 29.700 0.122 0.000 0.746 201 E HN 0.170 nan 8.360 nan 0.000 0.452 202 R N -0.427 119.997 120.500 -0.128 0.000 2.070 202 R HA -0.143 4.199 4.340 0.004 0.000 0.232 202 R C 2.066 178.076 176.300 -0.482 0.000 1.138 202 R CA 1.837 57.608 56.100 -0.549 0.000 0.936 202 R CB -0.373 29.203 30.300 -1.206 0.000 0.839 202 R HN 0.163 nan 8.270 nan 0.000 0.429 203 F N -0.361 119.501 119.950 -0.147 0.000 2.456 203 F HA 0.194 4.723 4.527 0.004 0.000 0.298 203 F C 2.242 178.046 175.800 0.006 0.000 1.104 203 F CA 1.105 59.054 58.000 -0.084 0.000 1.435 203 F CB -0.222 38.726 39.000 -0.087 0.000 1.078 203 F HN 0.261 nan 8.300 nan 0.000 0.546 204 G N -1.396 107.516 108.800 0.187 0.000 2.709 204 G HA2 0.009 3.971 3.960 0.004 0.000 0.208 204 G HA3 0.009 3.971 3.960 0.004 0.000 0.208 204 G C 1.440 176.432 174.900 0.154 0.000 1.129 204 G CA 0.084 45.277 45.100 0.155 0.000 0.793 204 G HN 0.293 nan 8.290 nan 0.000 0.524 205 Q N -1.011 118.891 119.800 0.171 0.000 2.390 205 Q HA 0.171 4.513 4.340 0.004 0.000 0.216 205 Q C 1.270 177.352 176.000 0.136 0.000 0.916 205 Q CA 0.195 56.082 55.803 0.140 0.000 0.911 205 Q CB 0.279 29.060 28.738 0.072 0.000 1.035 205 Q HN 0.512 nan 8.270 nan 0.000 0.541 206 Y N 0.466 120.836 120.300 0.117 0.000 2.502 206 Y HA 0.020 4.572 4.550 0.004 0.000 0.295 206 Y C 1.737 177.770 175.900 0.222 0.000 1.193 206 Y CA 0.548 58.732 58.100 0.139 0.000 1.295 206 Y CB 0.420 38.965 38.460 0.141 0.000 1.059 206 Y HN 0.101 nan 8.280 nan 0.000 0.514 207 S N -2.239 113.650 115.700 0.314 0.000 2.540 207 S HA 0.021 4.493 4.470 0.004 0.000 0.218 207 S C 0.463 175.200 174.600 0.229 0.000 0.977 207 S CA -0.371 57.975 58.200 0.243 0.000 0.918 207 S CB -0.442 62.863 63.200 0.175 0.000 0.806 207 S HN 0.348 nan 8.310 nan 0.000 0.496 208 H N 2.925 122.111 119.070 0.193 0.000 2.897 208 H HA 0.119 4.678 4.556 0.004 0.000 0.347 208 H C 0.469 175.787 175.328 -0.016 0.000 1.068 208 H CA 0.627 56.712 56.048 0.062 0.000 1.426 208 H CB 0.565 30.331 29.762 0.008 0.000 1.410 208 H HN 0.149 nan 8.280 nan 0.000 0.597 209 D N 4.584 124.957 120.400 -0.044 0.000 2.157 209 D HA -0.219 4.423 4.640 0.004 0.000 0.191 209 D C 2.245 178.584 176.300 0.065 0.000 1.004 209 D CA 1.290 55.302 54.000 0.019 0.000 0.854 209 D CB 0.135 40.883 40.800 -0.086 0.000 0.936 209 D HN 0.596 nan 8.370 nan 0.000 0.446 210 L N -0.113 121.160 121.223 0.082 0.000 2.556 210 L HA -0.192 4.150 4.340 0.004 0.000 0.230 210 L C 1.219 177.868 176.870 -0.369 0.000 1.163 210 L CA 0.770 55.435 54.840 -0.292 0.000 0.819 210 L CB -0.310 41.369 42.059 -0.634 0.000 0.939 210 L HN 0.128 nan 8.230 nan 0.000 0.452 211 Y N -1.034 119.321 120.300 0.092 0.000 2.500 211 Y HA 0.168 4.721 4.550 0.004 0.000 0.246 211 Y C 1.109 177.054 175.900 0.076 0.000 1.146 211 Y CA -1.183 56.958 58.100 0.069 0.000 1.230 211 Y CB -0.131 38.382 38.460 0.088 0.000 1.214 211 Y HN 0.145 nan 8.280 nan 0.000 0.526 212 R N 0.047 120.647 120.500 0.166 0.000 2.623 212 R HA 0.393 4.736 4.340 0.004 0.000 0.271 212 R C 1.213 177.565 176.300 0.087 0.000 1.043 212 R CA 0.885 57.055 56.100 0.117 0.000 1.083 212 R CB 0.129 30.472 30.300 0.072 0.000 0.974 212 R HN 0.375 nan 8.270 nan 0.000 0.436 213 G N 1.353 110.195 108.800 0.071 0.000 2.284 213 G HA2 -0.414 3.548 3.960 0.004 0.000 0.247 213 G HA3 -0.414 3.548 3.960 0.004 0.000 0.247 213 G C 0.809 175.729 174.900 0.034 0.000 1.012 213 G CA 0.445 45.570 45.100 0.041 0.000 0.618 213 G HN 0.863 nan 8.290 nan 0.000 0.521 214 A N -0.955 121.906 122.820 0.069 0.000 1.956 214 A HA 0.717 5.040 4.320 0.004 0.000 0.212 214 A C 1.073 178.686 177.584 0.049 0.000 1.188 214 A CA 1.853 53.922 52.037 0.054 0.000 0.675 214 A CB 0.426 19.489 19.000 0.104 0.000 0.845 214 A HN 1.660 nan 8.150 nan 0.000 0.455 215 V N 0.287 120.264 119.914 0.105 0.000 2.888 215 V HA 0.540 4.662 4.120 0.004 0.000 0.309 215 V C -2.021 174.159 176.094 0.143 0.000 1.114 215 V CA -0.915 61.452 62.300 0.112 0.000 0.940 215 V CB 2.108 34.041 31.823 0.183 0.000 1.021 215 V HN 0.403 nan 8.190 nan 0.000 0.426 216 N N 4.028 122.807 118.700 0.132 0.000 2.621 216 N HA 0.251 4.993 4.740 0.004 0.000 0.237 216 N C 0.732 176.360 175.510 0.196 0.000 0.997 216 N CA 0.085 53.215 53.050 0.134 0.000 0.918 216 N CB 1.564 40.100 38.487 0.081 0.000 1.122 216 N HN 0.659 nan 8.380 nan 0.000 0.510 217 V N 0.933 120.946 119.914 0.165 0.000 2.688 217 V HA -0.151 3.972 4.120 0.004 0.000 0.256 217 V C 1.244 177.306 176.094 -0.052 0.000 1.084 217 V CA 1.577 63.858 62.300 -0.030 0.000 1.103 217 V CB -0.568 31.194 31.823 -0.102 0.000 0.688 217 V HN 0.591 nan 8.190 nan 0.000 0.480 218 E N 0.313 120.571 120.200 0.097 0.000 2.347 218 E HA -0.053 4.299 4.350 0.004 0.000 0.196 218 E C 0.685 177.346 176.600 0.101 0.000 1.008 218 E CA 0.486 56.965 56.400 0.131 0.000 0.852 218 E CB -0.081 29.682 29.700 0.104 0.000 0.783 218 E HN 0.616 nan 8.360 nan 0.000 0.505 219 D N 1.610 122.074 120.400 0.107 0.000 2.359 219 D HA -0.036 4.606 4.640 0.004 0.000 0.250 219 D C 0.272 176.649 176.300 0.128 0.000 1.264 219 D CA 0.075 54.135 54.000 0.100 0.000 0.911 219 D CB 0.615 41.466 40.800 0.085 0.000 1.056 219 D HN -0.007 nan 8.370 nan 0.000 0.499 220 D N 2.431 122.880 120.400 0.081 0.000 2.219 220 D HA -0.176 4.466 4.640 0.004 0.000 0.205 220 D C 1.168 177.503 176.300 0.059 0.000 0.970 220 D CA 0.789 54.832 54.000 0.071 0.000 0.851 220 D CB 0.239 41.070 40.800 0.051 0.000 0.943 220 D HN 0.532 nan 8.370 nan 0.000 0.488 221 D N 0.170 120.588 120.400 0.030 0.000 2.348 221 D HA -0.118 4.524 4.640 0.004 0.000 0.216 221 D C 1.726 177.995 176.300 -0.052 0.000 0.970 221 D CA 0.695 54.688 54.000 -0.012 0.000 0.889 221 D CB 0.209 40.997 40.800 -0.020 0.000 0.912 221 D HN -0.095 nan 8.370 nan 0.000 0.524 222 K N -1.189 119.191 120.400 -0.035 0.000 2.361 222 K HA 0.190 4.512 4.320 0.004 0.000 0.194 222 K C -0.580 175.766 176.600 -0.423 0.000 1.032 222 K CA 0.188 56.353 56.287 -0.204 0.000 1.048 222 K CB 0.103 32.490 32.500 -0.188 0.000 0.842 222 K HN 0.017 nan 8.250 nan 0.000 0.526 223 F N -0.757 119.074 119.950 -0.198 0.000 2.598 223 F HA 0.545 5.074 4.527 0.004 0.000 0.327 223 F C -0.333 175.350 175.800 -0.195 0.000 1.057 223 F CA -0.906 56.947 58.000 -0.244 0.000 0.957 223 F CB 2.466 41.281 39.000 -0.308 0.000 1.278 223 F HN -0.389 nan 8.300 nan 0.000 0.484 224 S N 0.694 116.394 115.700 0.001 0.000 2.603 224 S HA 0.446 4.918 4.470 0.004 0.000 0.274 224 S C -1.446 173.127 174.600 -0.046 0.000 1.168 224 S CA -0.703 57.467 58.200 -0.050 0.000 0.963 224 S CB 1.838 64.966 63.200 -0.119 0.000 1.078 224 S HN 0.286 nan 8.310 nan 0.000 0.477 225 V N 4.827 124.726 119.914 -0.024 0.000 2.368 225 V HA 0.486 4.609 4.120 0.004 0.000 0.266 225 V C -0.475 175.625 176.094 0.011 0.000 1.045 225 V CA -0.118 62.180 62.300 -0.004 0.000 0.899 225 V CB 0.276 32.102 31.823 0.004 0.000 1.006 225 V HN 0.753 nan 8.190 nan 0.000 0.470 226 I N 7.236 127.830 120.570 0.040 0.000 2.542 226 I HA 0.352 4.525 4.170 0.004 0.000 0.278 226 I C -2.648 173.572 176.117 0.171 0.000 1.069 226 I CA -1.730 59.626 61.300 0.093 0.000 1.100 226 I CB 2.098 40.152 38.000 0.090 0.000 1.204 226 I HN 0.424 nan 8.210 nan 0.000 0.470 227 P HA 0.201 nan 4.420 nan 0.000 0.271 227 P C -2.342 175.010 177.300 0.087 0.000 1.218 227 P CA -0.971 62.222 63.100 0.155 0.000 0.780 227 P CB 0.010 31.813 31.700 0.170 0.000 0.901 228 P HA 0.150 nan 4.420 nan 0.000 0.272 228 P C -0.030 176.843 177.300 -0.712 0.000 1.240 228 P CA 0.075 62.982 63.100 -0.322 0.000 0.791 228 P CB 0.701 32.417 31.700 0.027 0.000 0.978 229 G N -0.260 107.507 108.800 -1.721 0.000 2.509 229 G HA2 0.438 4.401 3.960 0.004 0.000 0.328 229 G HA3 0.438 4.401 3.960 0.004 0.000 0.328 229 G C -0.658 173.651 174.900 -0.984 0.000 1.194 229 G CA -0.697 43.681 45.100 -1.202 0.000 0.967 229 G HN 0.474 nan 8.290 nan 0.000 0.488 230 V N 0.400 120.071 119.914 -0.405 0.000 2.924 230 V HA 0.190 4.313 4.120 0.004 0.000 0.305 230 V C 0.451 176.612 176.094 0.110 0.000 1.073 230 V CA -0.802 61.429 62.300 -0.116 0.000 1.098 230 V CB 1.375 33.165 31.823 -0.055 0.000 1.000 230 V HN 0.694 nan 8.190 nan 0.000 0.484 231 N N 3.518 122.408 118.700 0.317 0.000 2.549 231 N HA 0.036 4.778 4.740 0.004 0.000 0.267 231 N C 1.092 176.839 175.510 0.395 0.000 1.182 231 N CA 0.641 53.954 53.050 0.437 0.000 1.019 231 N CB 0.688 39.425 38.487 0.416 0.000 1.380 231 N HN 0.941 nan 8.380 nan 0.000 0.505 232 T N -0.058 114.687 114.554 0.319 0.000 3.118 232 T HA 0.067 4.420 4.350 0.004 0.000 0.260 232 T C 1.634 176.434 174.700 0.167 0.000 1.139 232 T CA 0.429 62.676 62.100 0.244 0.000 1.085 232 T CB 0.207 69.190 68.868 0.192 0.000 0.934 232 T HN 0.340 nan 8.240 nan 0.000 0.518 233 R N 0.516 121.101 120.500 0.142 0.000 2.075 233 R HA 0.050 4.393 4.340 0.004 0.000 0.232 233 R C 2.356 178.662 176.300 0.010 0.000 1.126 233 R CA 1.151 57.290 56.100 0.065 0.000 0.963 233 R CB -0.560 29.769 30.300 0.048 0.000 0.858 233 R HN 0.311 nan 8.270 nan 0.000 0.435 234 V N 0.298 120.185 119.914 -0.046 0.000 2.273 234 V HA -0.113 4.009 4.120 0.004 0.000 0.242 234 V C 0.837 176.749 176.094 -0.304 0.000 1.035 234 V CA 1.225 63.367 62.300 -0.264 0.000 1.013 234 V CB -0.272 31.231 31.823 -0.533 0.000 0.652 234 V HN 0.089 nan 8.190 nan 0.000 0.452 235 F N 2.327 122.338 119.950 0.101 0.000 2.661 235 F HA 0.204 4.733 4.527 0.004 0.000 0.356 235 F C 0.851 176.711 175.800 0.100 0.000 1.244 235 F CA -0.818 57.249 58.000 0.112 0.000 1.290 235 F CB -0.768 38.297 39.000 0.108 0.000 1.677 235 F HN 0.365 nan 8.300 nan 0.000 0.649 236 D N -1.442 119.064 120.400 0.177 0.000 2.349 236 D HA 0.192 4.835 4.640 0.004 0.000 0.214 236 D C 1.778 178.166 176.300 0.148 0.000 1.063 236 D CA 0.343 54.427 54.000 0.139 0.000 0.847 236 D CB 0.151 41.001 40.800 0.085 0.000 0.933 236 D HN 0.426 nan 8.370 nan 0.000 0.513 237 G N -0.186 108.733 108.800 0.200 0.000 2.143 237 G HA2 -0.296 3.667 3.960 0.004 0.000 0.248 237 G HA3 -0.296 3.667 3.960 0.004 0.000 0.248 237 G C -0.104 174.926 174.900 0.218 0.000 0.991 237 G CA 0.227 45.452 45.100 0.210 0.000 0.689 237 G HN 0.462 nan 8.290 nan 0.000 0.522 238 E N -1.294 119.022 120.200 0.193 0.000 2.299 238 E HA 0.772 5.124 4.350 0.004 0.000 0.260 238 E C -0.526 176.220 176.600 0.243 0.000 0.944 238 E CA -1.091 55.394 56.400 0.142 0.000 0.815 238 E CB 1.540 31.262 29.700 0.036 0.000 1.252 238 E HN 0.674 nan 8.360 nan 0.000 0.418 239 Y N -2.477 117.882 120.300 0.099 0.000 2.521 239 Y HA 0.620 5.173 4.550 0.004 0.000 0.332 239 Y C -0.422 175.504 175.900 0.044 0.000 1.121 239 Y CA -1.319 56.833 58.100 0.087 0.000 1.037 239 Y CB 0.704 39.253 38.460 0.148 0.000 1.330 239 Y HN 0.534 nan 8.280 nan 0.000 0.452 240 G N 1.175 110.070 108.800 0.158 0.000 2.476 240 G HA2 0.236 4.198 3.960 0.004 0.000 0.286 240 G HA3 0.236 4.198 3.960 0.004 0.000 0.286 240 G C -0.239 174.726 174.900 0.108 0.000 1.177 240 G CA -0.224 44.913 45.100 0.061 0.000 0.870 240 G HN 0.903 nan 8.290 nan 0.000 0.528 241 D N -0.296 120.126 120.400 0.037 0.000 2.178 241 D HA -0.128 4.514 4.640 0.004 0.000 0.201 241 D C 2.169 178.460 176.300 -0.015 0.000 0.980 241 D CA 1.172 55.188 54.000 0.027 0.000 0.842 241 D CB 0.171 40.971 40.800 -0.000 0.000 0.948 241 D HN 0.495 nan 8.370 nan 0.000 0.472 242 K N -0.247 120.143 120.400 -0.016 0.000 2.057 242 K HA -0.135 4.188 4.320 0.004 0.000 0.206 242 K C 2.034 178.600 176.600 -0.056 0.000 1.050 242 K CA 0.890 57.154 56.287 -0.038 0.000 0.935 242 K CB -0.187 32.297 32.500 -0.028 0.000 0.715 242 K HN 0.137 nan 8.250 nan 0.000 0.439 243 I N 1.866 122.419 120.570 -0.029 0.000 2.394 243 I HA -0.208 3.964 4.170 0.004 0.000 0.251 243 I C 2.142 178.176 176.117 -0.140 0.000 1.136 243 I CA 1.413 62.689 61.300 -0.040 0.000 1.425 243 I CB -0.236 37.780 38.000 0.026 0.000 1.079 243 I HN 0.152 nan 8.210 nan 0.000 0.425 244 K N 0.705 120.983 120.400 -0.204 0.000 2.026 244 K HA -0.192 4.130 4.320 0.004 0.000 0.208 244 K C 2.098 178.442 176.600 -0.426 0.000 1.048 244 K CA 1.600 57.555 56.287 -0.553 0.000 0.929 244 K CB -0.315 31.910 32.500 -0.459 0.000 0.713 244 K HN 0.374 nan 8.250 nan 0.000 0.439 245 A N 1.787 124.464 122.820 -0.239 0.000 1.877 245 A HA -0.206 4.117 4.320 0.004 0.000 0.216 245 A C 2.108 179.567 177.584 -0.208 0.000 1.186 245 A CA 1.850 53.775 52.037 -0.186 0.000 0.620 245 A CB -0.573 18.350 19.000 -0.129 0.000 0.822 245 A HN 0.445 nan 8.150 nan 0.000 0.443 246 K N -0.404 119.875 120.400 -0.202 0.000 2.009 246 K HA -0.162 4.160 4.320 0.004 0.000 0.210 246 K C 1.857 178.277 176.600 -0.301 0.000 1.049 246 K CA 1.757 57.893 56.287 -0.252 0.000 0.929 246 K CB -0.299 32.113 32.500 -0.147 0.000 0.714 246 K HN 0.366 nan 8.250 nan 0.000 0.440 247 I N 1.476 121.911 120.570 -0.225 0.000 2.127 247 I HA -0.250 3.923 4.170 0.004 0.000 0.241 247 I C 2.316 178.336 176.117 -0.161 0.000 1.075 247 I CA 1.624 62.785 61.300 -0.231 0.000 1.334 247 I CB -1.692 36.273 38.000 -0.060 0.000 1.040 247 I HN 0.280 nan 8.210 nan 0.000 0.405 248 T N 0.816 115.294 114.554 -0.126 0.000 2.699 248 T HA -0.261 4.091 4.350 0.004 0.000 0.268 248 T C 1.987 176.643 174.700 -0.074 0.000 1.036 248 T CA 1.841 63.913 62.100 -0.047 0.000 1.147 248 T CB -0.234 68.593 68.868 -0.069 0.000 0.862 248 T HN 0.298 nan 8.240 nan 0.000 0.446 249 K N -0.360 119.938 120.400 -0.171 0.000 2.063 249 K HA -0.153 4.169 4.320 0.004 0.000 0.208 249 K C 2.049 178.553 176.600 -0.159 0.000 1.048 249 K CA 1.462 57.627 56.287 -0.203 0.000 0.928 249 K CB -0.214 32.085 32.500 -0.334 0.000 0.713 249 K HN 0.354 nan 8.250 nan 0.000 0.442 250 Y N 0.878 121.086 120.300 -0.153 0.000 2.220 250 Y HA -0.113 4.440 4.550 0.004 0.000 0.291 250 Y C 2.004 177.913 175.900 0.015 0.000 1.129 250 Y CA 0.908 58.944 58.100 -0.107 0.000 1.161 250 Y CB -0.270 37.960 38.460 -0.382 0.000 0.997 250 Y HN 0.003 nan 8.280 nan 0.000 0.522 251 L N -0.273 121.042 121.223 0.153 0.000 2.017 251 L HA -0.221 4.121 4.340 0.004 0.000 0.208 251 L C 2.128 179.070 176.870 0.119 0.000 1.073 251 L CA 1.603 56.545 54.840 0.170 0.000 0.745 251 L CB -0.554 41.595 42.059 0.149 0.000 0.894 251 L HN 0.256 nan 8.230 nan 0.000 0.432 252 E N -0.380 119.865 120.200 0.074 0.000 2.265 252 E HA -0.232 4.121 4.350 0.004 0.000 0.196 252 E C 2.205 178.839 176.600 0.057 0.000 0.996 252 E CA 0.564 56.993 56.400 0.049 0.000 0.832 252 E CB -0.067 29.645 29.700 0.020 0.000 0.756 252 E HN 0.355 nan 8.360 nan 0.000 0.491 253 R N 0.852 121.404 120.500 0.087 0.000 2.093 253 R HA -0.112 4.230 4.340 0.004 0.000 0.224 253 R C 0.954 177.317 176.300 0.106 0.000 1.101 253 R CA 1.437 57.598 56.100 0.102 0.000 0.979 253 R CB 0.284 30.677 30.300 0.154 0.000 0.877 253 R HN 0.076 nan 8.270 nan 0.000 0.441 254 D N -0.126 120.357 120.400 0.139 0.000 2.388 254 D HA 0.102 4.745 4.640 0.004 0.000 0.208 254 D C 0.432 176.756 176.300 0.041 0.000 1.035 254 D CA 0.269 54.327 54.000 0.097 0.000 0.875 254 D CB 0.556 41.483 40.800 0.213 0.000 0.984 254 D HN 0.173 nan 8.370 nan 0.000 0.508 255 L N 0.752 122.015 121.223 0.066 0.000 2.360 255 L HA 0.493 4.835 4.340 0.004 0.000 0.271 255 L C 1.113 177.998 176.870 0.024 0.000 1.057 255 L CA -1.031 53.836 54.840 0.045 0.000 0.803 255 L CB 1.437 43.534 42.059 0.064 0.000 1.207 255 L HN -0.139 nan 8.230 nan 0.000 0.445 256 G N -0.203 108.605 108.800 0.013 0.000 2.483 256 G HA2 0.179 4.141 3.960 0.004 0.000 0.248 256 G HA3 0.179 4.141 3.960 0.004 0.000 0.248 256 G C 0.940 175.845 174.900 0.010 0.000 1.248 256 G CA 0.013 45.117 45.100 0.005 0.000 0.838 256 G HN 0.805 nan 8.290 nan 0.000 0.566 257 S N 0.139 115.843 115.700 0.006 0.000 2.500 257 S HA -0.125 4.348 4.470 0.004 0.000 0.239 257 S C 1.648 176.251 174.600 0.004 0.000 0.989 257 S CA 1.340 59.544 58.200 0.007 0.000 0.951 257 S CB -0.015 63.188 63.200 0.005 0.000 0.759 257 S HN 0.774 nan 8.310 nan 0.000 0.523 258 E N 2.481 122.682 120.200 0.001 0.000 2.442 258 E HA -0.089 4.263 4.350 0.004 0.000 0.195 258 E C 1.316 177.913 176.600 -0.006 0.000 1.030 258 E CA 0.179 56.576 56.400 -0.004 0.000 0.869 258 E CB -0.245 29.451 29.700 -0.007 0.000 0.857 258 E HN 0.813 nan 8.360 nan 0.000 0.505 259 R N 0.129 120.629 120.500 -0.001 0.000 2.613 259 R HA 0.346 4.688 4.340 0.004 0.000 0.361 259 R C 0.952 177.252 176.300 -0.000 0.000 1.072 259 R CA -0.408 55.690 56.100 -0.004 0.000 1.089 259 R CB -0.024 30.277 30.300 0.002 0.000 1.343 259 R HN -0.025 nan 8.270 nan 0.000 0.571 260 M N 0.800 120.404 119.600 0.007 0.000 2.686 260 M HA 0.052 4.535 4.480 0.004 0.000 0.246 260 M C 0.612 176.914 176.300 0.003 0.000 1.096 260 M CA 1.033 56.343 55.300 0.016 0.000 1.076 260 M CB -0.219 32.397 32.600 0.026 0.000 1.504 260 M HN 0.108 nan 8.290 nan 0.000 0.524 261 E N -0.013 120.178 120.200 -0.015 0.000 2.489 261 E HA 0.285 4.637 4.350 0.004 0.000 0.204 261 E C 0.549 177.112 176.600 -0.062 0.000 1.006 261 E CA 0.035 56.416 56.400 -0.032 0.000 0.936 261 E CB 0.621 30.304 29.700 -0.028 0.000 1.002 261 E HN 0.414 nan 8.360 nan 0.000 0.488 262 L N 3.559 124.743 121.223 -0.065 0.000 2.439 262 L HA 0.165 4.508 4.340 0.004 0.000 0.269 262 L C -1.712 175.085 176.870 -0.120 0.000 1.179 262 L CA -1.514 53.262 54.840 -0.106 0.000 0.828 262 L CB 0.062 42.063 42.059 -0.097 0.000 1.106 262 L HN -0.100 nan 8.230 nan 0.000 0.467 263 P HA 0.243 nan 4.420 nan 0.000 0.277 263 P C -1.205 176.045 177.300 -0.085 0.000 1.276 263 P CA -0.423 62.596 63.100 -0.135 0.000 0.788 263 P CB 1.007 32.613 31.700 -0.156 0.000 1.114 264 A N 0.150 122.993 122.820 0.038 0.000 2.423 264 A HA 0.715 5.037 4.320 0.004 0.000 0.304 264 A C -0.573 177.122 177.584 0.184 0.000 1.104 264 A CA -0.888 51.188 52.037 0.066 0.000 0.757 264 A CB 0.949 19.986 19.000 0.061 0.000 1.313 264 A HN 0.431 nan 8.150 nan 0.000 0.423 265 I N 2.001 122.624 120.570 0.088 0.000 2.405 265 I HA 0.335 4.508 4.170 0.004 0.000 0.280 265 I C -0.648 175.446 176.117 -0.038 0.000 1.027 265 I CA -0.020 61.321 61.300 0.068 0.000 1.161 265 I CB 1.009 39.017 38.000 0.013 0.000 1.300 265 I HN 0.585 nan 8.210 nan 0.000 0.463 266 I N 6.006 126.571 120.570 -0.009 0.000 2.354 266 I HA 0.682 4.854 4.170 0.004 0.000 0.292 266 I C -0.217 175.822 176.117 -0.131 0.000 0.989 266 I CA -0.256 61.039 61.300 -0.009 0.000 1.188 266 I CB 1.082 39.179 38.000 0.163 0.000 1.342 266 I HN 0.616 nan 8.210 nan 0.000 0.457 267 A N 5.292 128.013 122.820 -0.166 0.000 2.318 267 A HA 0.653 4.976 4.320 0.004 0.000 0.317 267 A C -0.487 177.058 177.584 -0.065 0.000 1.159 267 A CA -0.439 51.439 52.037 -0.265 0.000 0.799 267 A CB 0.973 19.764 19.000 -0.349 0.000 1.194 267 A HN 0.729 nan 8.150 nan 0.000 0.479 268 S N 1.585 117.324 115.700 0.064 0.000 2.395 268 S HA 0.674 5.146 4.470 0.004 0.000 0.207 268 S C -0.466 174.215 174.600 0.135 0.000 1.454 268 S CA 0.044 58.323 58.200 0.132 0.000 1.211 268 S CB 0.039 63.372 63.200 0.222 0.000 1.093 268 S HN 1.712 nan 8.310 nan 0.000 0.472 269 S N 1.804 117.578 115.700 0.124 0.000 2.550 269 S HA 0.628 5.100 4.470 0.004 0.000 0.270 269 S C -0.501 174.200 174.600 0.168 0.000 1.145 269 S CA -1.242 57.031 58.200 0.121 0.000 0.852 269 S CB 1.013 64.251 63.200 0.063 0.000 1.119 269 S HN 0.690 nan 8.310 nan 0.000 0.465 270 R N 0.199 120.758 120.500 0.097 0.000 2.638 270 R HA 0.080 4.423 4.340 0.004 0.000 0.268 270 R C -0.607 175.725 176.300 0.054 0.000 1.006 270 R CA -0.223 55.906 56.100 0.048 0.000 1.088 270 R CB -0.138 30.183 30.300 0.035 0.000 0.950 270 R HN 0.472 nan 8.270 nan 0.000 0.419 271 L N 3.449 124.610 121.223 -0.104 0.000 2.382 271 L HA 0.069 4.411 4.340 0.004 0.000 0.259 271 L C -0.062 176.766 176.870 -0.069 0.000 1.291 271 L CA 0.669 55.366 54.840 -0.239 0.000 1.176 271 L CB -0.723 41.121 42.059 -0.358 0.000 1.373 271 L HN 0.497 nan 8.230 nan 0.000 0.426 272 D N -0.719 119.705 120.400 0.039 0.000 2.342 272 D HA 0.219 4.862 4.640 0.004 0.000 0.243 272 D C 0.870 177.238 176.300 0.114 0.000 1.019 272 D CA -0.470 53.568 54.000 0.062 0.000 0.864 272 D CB 1.355 42.197 40.800 0.070 0.000 1.315 272 D HN 0.302 nan 8.370 nan 0.000 0.468 273 Q N 1.446 121.313 119.800 0.111 0.000 2.112 273 Q HA -0.215 4.128 4.340 0.004 0.000 0.206 273 Q C 1.390 177.561 176.000 0.285 0.000 0.987 273 Q CA 1.448 57.355 55.803 0.172 0.000 0.858 273 Q CB 0.020 28.833 28.738 0.124 0.000 0.905 273 Q HN 0.527 nan 8.270 nan 0.000 0.420 274 K N 0.677 121.221 120.400 0.239 0.000 2.044 274 K HA -0.191 4.132 4.320 0.004 0.000 0.210 274 K C 1.996 178.705 176.600 0.181 0.000 1.049 274 K CA 1.220 57.689 56.287 0.304 0.000 0.927 274 K CB -0.092 32.526 32.500 0.196 0.000 0.713 274 K HN -0.087 nan 8.250 nan 0.000 0.443 275 K N 1.073 121.529 120.400 0.094 0.000 2.281 275 K HA -0.140 4.182 4.320 0.004 0.000 0.203 275 K C 0.050 176.548 176.600 -0.170 0.000 1.046 275 K CA 0.655 56.929 56.287 -0.022 0.000 0.938 275 K CB -0.615 31.933 32.500 0.079 0.000 0.737 275 K HN 0.214 nan 8.250 nan 0.000 0.458 276 N N 0.096 118.741 118.700 -0.092 0.000 2.641 276 N HA -0.220 4.522 4.740 0.004 0.000 0.267 276 N C -0.387 175.043 175.510 -0.134 0.000 1.087 276 N CA 0.595 53.516 53.050 -0.215 0.000 0.731 276 N CB -1.393 36.498 38.487 -0.993 0.000 0.886 276 N HN 0.396 nan 8.380 nan 0.000 0.547 277 H N -0.322 118.715 119.070 -0.054 0.000 2.428 277 H HA 0.017 4.575 4.556 0.004 0.000 0.296 277 H C 1.370 176.684 175.328 -0.024 0.000 1.062 277 H CA 1.722 57.730 56.048 -0.066 0.000 1.350 277 H CB -0.169 29.556 29.762 -0.062 0.000 1.403 277 H HN 0.611 nan 8.280 nan 0.000 0.533 278 Y N 0.818 121.160 120.300 0.071 0.000 2.081 278 Y HA -0.255 4.299 4.550 0.006 0.000 0.280 278 Y C 2.671 178.589 175.900 0.029 0.000 1.163 278 Y CA 1.875 60.007 58.100 0.052 0.000 1.135 278 Y CB -0.700 37.805 38.460 0.075 0.000 0.970 278 Y HN 0.210 nan 8.280 nan 0.000 0.498 279 G N 0.025 108.897 108.800 0.121 0.000 2.440 279 G HA2 -0.304 3.658 3.960 0.004 0.000 0.218 279 G HA3 -0.304 3.658 3.960 0.004 0.000 0.218 279 G C 1.589 176.446 174.900 -0.072 0.000 1.154 279 G CA 1.106 46.223 45.100 0.029 0.000 0.767 279 G HN 0.454 nan 8.290 nan 0.000 0.552 280 L N 0.837 121.999 121.223 -0.102 0.000 2.017 280 L HA -0.013 4.329 4.340 0.004 0.000 0.208 280 L C 2.951 179.785 176.870 -0.059 0.000 1.073 280 L CA 1.532 56.311 54.840 -0.102 0.000 0.745 280 L CB -0.588 41.372 42.059 -0.165 0.000 0.894 280 L HN 0.086 nan 8.230 nan 0.000 0.432 281 V N -0.149 119.712 119.914 -0.088 0.000 2.407 281 V HA -0.294 3.828 4.120 0.004 0.000 0.248 281 V C 2.570 178.621 176.094 -0.072 0.000 1.055 281 V CA 1.998 64.264 62.300 -0.056 0.000 1.049 281 V CB -0.809 30.955 31.823 -0.098 0.000 0.662 281 V HN 0.627 nan 8.190 nan 0.000 0.455 282 E N 0.427 120.495 120.200 -0.219 0.000 2.106 282 E HA -0.186 4.167 4.350 0.004 0.000 0.192 282 E C 2.235 178.795 176.600 -0.067 0.000 0.984 282 E CA 1.211 57.489 56.400 -0.204 0.000 0.806 282 E CB -0.219 29.298 29.700 -0.305 0.000 0.750 282 E HN 0.554 nan 8.360 nan 0.000 0.458 283 A N 0.386 123.188 122.820 -0.030 0.000 1.902 283 A HA -0.207 4.116 4.320 0.004 0.000 0.217 283 A C 2.060 179.668 177.584 0.040 0.000 1.181 283 A CA 1.528 53.570 52.037 0.008 0.000 0.623 283 A CB -0.939 18.069 19.000 0.013 0.000 0.818 283 A HN 0.583 nan 8.150 nan 0.000 0.443 284 Y N 1.100 121.369 120.300 -0.052 0.000 2.133 284 Y HA -0.170 4.382 4.550 0.003 0.000 0.287 284 Y C 2.431 178.312 175.900 -0.031 0.000 1.134 284 Y CA 2.256 60.336 58.100 -0.033 0.000 1.133 284 Y CB -0.380 38.060 38.460 -0.032 0.000 0.987 284 Y HN 0.192 nan 8.280 nan 0.000 0.502 285 V N -1.209 118.651 119.914 -0.091 0.000 2.970 285 V HA -0.168 3.954 4.120 0.004 0.000 0.260 285 V C 1.262 177.265 176.094 -0.152 0.000 1.100 285 V CA 1.850 64.050 62.300 -0.167 0.000 1.122 285 V CB -0.733 31.073 31.823 -0.029 0.000 0.721 285 V HN 0.527 nan 8.190 nan 0.000 0.483 286 Q N 1.043 120.777 119.800 -0.110 0.000 2.280 286 Q HA 0.264 4.607 4.340 0.004 0.000 0.201 286 Q C 0.244 176.193 176.000 -0.086 0.000 0.890 286 Q CA -0.061 55.695 55.803 -0.078 0.000 0.947 286 Q CB 0.142 28.855 28.738 -0.041 0.000 1.081 286 Q HN 0.691 nan 8.270 nan 0.000 0.502 287 N N 1.211 119.830 118.700 -0.136 0.000 2.540 287 N HA 0.061 4.804 4.740 0.004 0.000 0.275 287 N C 0.341 175.746 175.510 -0.176 0.000 1.053 287 N CA -0.023 52.956 53.050 -0.117 0.000 0.876 287 N CB 1.128 39.571 38.487 -0.074 0.000 1.284 287 N HN 0.090 nan 8.380 nan 0.000 0.518 288 K N 2.240 122.564 120.400 -0.127 0.000 2.103 288 K HA -0.082 4.241 4.320 0.004 0.000 0.204 288 K C 1.291 177.828 176.600 -0.105 0.000 1.052 288 K CA 0.759 56.969 56.287 -0.129 0.000 0.945 288 K CB 0.168 32.616 32.500 -0.087 0.000 0.722 288 K HN 0.531 nan 8.250 nan 0.000 0.443 289 E N 1.312 121.472 120.200 -0.068 0.000 2.058 289 E HA -0.223 4.129 4.350 0.004 0.000 0.194 289 E C 2.092 178.664 176.600 -0.047 0.000 0.997 289 E CA 0.979 57.353 56.400 -0.043 0.000 0.801 289 E CB -0.049 29.642 29.700 -0.015 0.000 0.746 289 E HN 0.291 nan 8.360 nan 0.000 0.450 290 L N 1.604 122.801 121.223 -0.043 0.000 2.017 290 L HA -0.233 4.109 4.340 0.004 0.000 0.208 290 L C 2.596 179.442 176.870 -0.040 0.000 1.073 290 L CA 2.432 57.269 54.840 -0.005 0.000 0.745 290 L CB -0.765 41.329 42.059 0.059 0.000 0.894 290 L HN 0.322 nan 8.230 nan 0.000 0.432 291 Q N -1.990 117.693 119.800 -0.195 0.000 2.291 291 Q HA -0.179 4.163 4.340 0.004 0.000 0.205 291 Q C 1.085 177.041 176.000 -0.073 0.000 0.970 291 Q CA 1.529 57.204 55.803 -0.214 0.000 0.876 291 Q CB -0.483 27.913 28.738 -0.570 0.000 0.935 291 Q HN 0.474 nan 8.270 nan 0.000 0.455 292 D N 1.042 121.390 120.400 -0.086 0.000 2.347 292 D HA -0.048 4.594 4.640 0.004 0.000 0.215 292 D C 1.346 177.602 176.300 -0.074 0.000 0.976 292 D CA 0.822 54.782 54.000 -0.065 0.000 0.884 292 D CB 0.202 40.966 40.800 -0.059 0.000 0.915 292 D HN 0.402 nan 8.370 nan 0.000 0.526 293 K N -0.406 119.934 120.400 -0.100 0.000 2.367 293 K HA 0.326 4.648 4.320 0.004 0.000 0.195 293 K C -0.068 176.358 176.600 -0.291 0.000 1.060 293 K CA 0.048 56.226 56.287 -0.181 0.000 1.022 293 K CB 0.901 33.284 32.500 -0.195 0.000 0.894 293 K HN -0.009 nan 8.250 nan 0.000 0.540 294 A N 0.325 123.037 122.820 -0.179 0.000 2.610 294 A HA 0.470 4.792 4.320 0.004 0.000 0.291 294 A C -1.769 175.840 177.584 0.041 0.000 1.086 294 A CA -0.948 50.978 52.037 -0.185 0.000 0.677 294 A CB 0.982 19.712 19.000 -0.449 0.000 1.278 294 A HN 0.286 nan 8.150 nan 0.000 0.414 295 N N -0.500 118.182 118.700 -0.029 0.000 2.466 295 N HA 0.573 5.315 4.740 0.004 0.000 0.294 295 N C -1.026 174.340 175.510 -0.241 0.000 1.129 295 N CA -0.594 52.434 53.050 -0.037 0.000 0.931 295 N CB 1.768 40.255 38.487 0.000 0.000 1.193 295 N HN 0.511 nan 8.380 nan 0.000 0.500 296 L N 2.324 123.264 121.223 -0.471 0.000 2.275 296 L HA 0.476 4.818 4.340 0.004 0.000 0.288 296 L C -1.225 175.518 176.870 -0.212 0.000 1.046 296 L CA -0.461 54.059 54.840 -0.534 0.000 0.805 296 L CB 1.095 42.614 42.059 -0.901 0.000 1.193 296 L HN 0.266 nan 8.230 nan 0.000 0.426 297 V N 6.873 126.697 119.914 -0.149 0.000 2.409 297 V HA 0.453 4.576 4.120 0.004 0.000 0.291 297 V C -0.287 175.703 176.094 -0.174 0.000 1.020 297 V CA -0.533 61.705 62.300 -0.104 0.000 0.848 297 V CB 1.623 33.447 31.823 0.001 0.000 0.990 297 V HN 0.558 nan 8.190 nan 0.000 0.430 298 L N 5.124 126.203 121.223 -0.241 0.000 2.342 298 L HA 0.492 4.834 4.340 0.004 0.000 0.276 298 L C 0.516 177.143 176.870 -0.405 0.000 0.997 298 L CA -0.439 54.266 54.840 -0.225 0.000 0.838 298 L CB 2.054 44.034 42.059 -0.132 0.000 1.224 298 L HN 0.755 nan 8.230 nan 0.000 0.416 299 T N 1.255 115.585 114.554 -0.374 0.000 2.907 299 T HA 0.650 5.002 4.350 0.004 0.000 0.298 299 T C 0.148 174.700 174.700 -0.246 0.000 1.017 299 T CA -0.474 61.355 62.100 -0.451 0.000 1.118 299 T CB 1.336 70.053 68.868 -0.253 0.000 0.948 299 T HN 0.340 nan 8.240 nan 0.000 0.531 300 L N 1.457 122.541 121.223 -0.231 0.000 2.422 300 L HA 0.741 5.083 4.340 0.004 0.000 0.263 300 L C 0.399 177.227 176.870 -0.071 0.000 1.110 300 L CA -1.712 53.039 54.840 -0.148 0.000 1.065 300 L CB 1.222 43.182 42.059 -0.165 0.000 1.701 300 L HN 0.587 nan 8.230 nan 0.000 0.548 301 R N -0.894 119.576 120.500 -0.050 0.000 2.549 301 R HA 0.419 4.761 4.340 0.004 0.000 0.291 301 R C -0.015 176.284 176.300 -0.003 0.000 1.164 301 R CA 0.238 56.331 56.100 -0.011 0.000 0.973 301 R CB 1.569 31.867 30.300 -0.004 0.000 1.210 301 R HN 0.891 nan 8.270 nan 0.000 0.422 302 G N 2.599 111.409 108.800 0.017 0.000 2.363 302 G HA2 -0.296 3.667 3.960 0.004 0.000 0.238 302 G HA3 -0.296 3.667 3.960 0.004 0.000 0.238 302 G C 0.233 175.150 174.900 0.028 0.000 1.062 302 G CA -0.065 45.050 45.100 0.026 0.000 0.629 302 G HN 0.464 nan 8.290 nan 0.000 0.514 303 I N 1.407 121.984 120.570 0.012 0.000 2.365 303 I HA 0.337 4.510 4.170 0.004 0.000 0.291 303 I C 1.314 177.443 176.117 0.019 0.000 1.004 303 I CA -0.819 60.492 61.300 0.020 0.000 1.311 303 I CB 1.403 39.405 38.000 0.004 0.000 1.401 303 I HN -0.007 nan 8.210 nan 0.000 0.491 304 E N 3.352 123.585 120.200 0.056 0.000 2.060 304 E HA -0.001 4.352 4.350 0.004 0.000 0.189 304 E C 0.263 176.914 176.600 0.085 0.000 0.974 304 E CA 0.978 57.433 56.400 0.092 0.000 0.808 304 E CB 0.153 29.938 29.700 0.140 0.000 0.768 304 E HN 0.507 nan 8.360 nan 0.000 0.453 305 N N -0.041 118.712 118.700 0.088 0.000 2.701 305 N HA 0.086 4.828 4.740 0.004 0.000 0.258 305 N C -2.393 173.167 175.510 0.084 0.000 1.262 305 N CA -1.336 51.777 53.050 0.106 0.000 0.780 305 N CB 1.517 40.113 38.487 0.181 0.000 1.380 305 N HN -0.223 nan 8.380 nan 0.000 0.548 306 P HA -0.049 nan 4.420 nan 0.000 0.225 306 P C 0.959 178.325 177.300 0.110 0.000 1.148 306 P CA 0.688 63.835 63.100 0.078 0.000 0.779 306 P CB 0.009 31.590 31.700 -0.198 0.000 0.780 307 F N 0.273 120.314 119.950 0.151 0.000 2.802 307 F HA 0.029 4.558 4.527 0.003 0.000 0.300 307 F C 2.184 178.038 175.800 0.089 0.000 1.168 307 F CA 0.759 58.831 58.000 0.119 0.000 1.433 307 F CB -0.290 38.763 39.000 0.088 0.000 1.115 307 F HN -0.059 nan 8.300 nan 0.000 0.582 308 E N -1.031 119.301 120.200 0.220 0.000 2.444 308 E HA 0.111 4.463 4.350 0.004 0.000 0.203 308 E C -0.351 176.266 176.600 0.028 0.000 0.847 308 E CA 0.471 56.943 56.400 0.121 0.000 1.142 308 E CB 0.558 30.328 29.700 0.117 0.000 1.125 308 E HN 0.229 nan 8.360 nan 0.000 0.521 309 D N -1.049 119.361 120.400 0.018 0.000 2.745 309 D HA 0.146 4.788 4.640 0.004 0.000 0.221 309 D C -1.671 174.622 176.300 -0.012 0.000 1.237 309 D CA -0.529 53.412 54.000 -0.099 0.000 0.781 309 D CB 0.689 41.456 40.800 -0.055 0.000 1.575 309 D HN 0.023 nan 8.370 nan 0.000 0.482 310 Y N 1.107 121.399 120.300 -0.014 0.000 2.810 310 Y HA 0.452 5.003 4.550 0.002 0.000 0.255 310 Y C 0.557 176.445 175.900 -0.020 0.000 0.979 310 Y CA -0.721 57.361 58.100 -0.030 0.000 1.106 310 Y CB -0.221 38.202 38.460 -0.061 0.000 1.209 310 Y HN 0.141 nan 8.280 nan 0.000 0.646 311 S N 0.277 115.981 115.700 0.006 0.000 2.423 311 S HA -0.152 4.321 4.470 0.004 0.000 0.231 311 S C 1.988 176.621 174.600 0.055 0.000 1.014 311 S CA 1.397 59.604 58.200 0.012 0.000 0.965 311 S CB -0.110 63.074 63.200 -0.027 0.000 0.785 311 S HN 0.657 nan 8.310 nan 0.000 0.495 312 R N 1.550 122.087 120.500 0.061 0.000 2.148 312 R HA 0.076 4.419 4.340 0.004 0.000 0.227 312 R C 0.859 177.191 176.300 0.054 0.000 1.103 312 R CA 0.662 56.791 56.100 0.049 0.000 0.983 312 R CB -0.284 30.042 30.300 0.043 0.000 0.874 312 R HN 0.374 nan 8.270 nan 0.000 0.451 313 A N 0.192 123.061 122.820 0.081 0.000 2.466 313 A HA 0.390 4.713 4.320 0.004 0.000 0.238 313 A C 0.514 178.128 177.584 0.050 0.000 1.074 313 A CA 0.295 52.364 52.037 0.053 0.000 0.774 313 A CB 0.247 19.276 19.000 0.049 0.000 1.015 313 A HN 0.475 nan 8.150 nan 0.000 0.498 314 G N -1.053 107.760 108.800 0.022 0.000 2.510 314 G HA2 0.364 4.326 3.960 0.004 0.000 0.280 314 G HA3 0.364 4.326 3.960 0.004 0.000 0.280 314 G C 0.678 175.593 174.900 0.024 0.000 1.386 314 G CA 0.434 45.548 45.100 0.023 0.000 1.047 314 G HN 0.752 nan 8.290 nan 0.000 0.527 315 Q N -0.622 119.191 119.800 0.021 0.000 2.030 315 Q HA -0.145 4.197 4.340 0.004 0.000 0.204 315 Q C 2.297 178.301 176.000 0.007 0.000 0.986 315 Q CA 2.689 58.505 55.803 0.021 0.000 0.843 315 Q CB -0.436 28.312 28.738 0.018 0.000 0.904 315 Q HN 0.774 nan 8.270 nan 0.000 0.420 316 E N -0.271 119.928 120.200 -0.001 0.000 2.031 316 E HA -0.224 4.128 4.350 0.004 0.000 0.193 316 E C 1.818 178.394 176.600 -0.040 0.000 0.994 316 E CA 1.370 57.763 56.400 -0.012 0.000 0.800 316 E CB -0.113 29.585 29.700 -0.004 0.000 0.752 316 E HN 0.536 nan 8.360 nan 0.000 0.447 317 E N 0.736 120.904 120.200 -0.053 0.000 2.058 317 E HA -0.264 4.088 4.350 0.004 0.000 0.194 317 E C 2.169 178.673 176.600 -0.160 0.000 0.997 317 E CA 1.433 57.767 56.400 -0.110 0.000 0.801 317 E CB -0.190 29.454 29.700 -0.093 0.000 0.746 317 E HN 0.205 nan 8.360 nan 0.000 0.450 318 K N 1.374 121.721 120.400 -0.089 0.000 2.009 318 K HA -0.252 4.071 4.320 0.004 0.000 0.210 318 K C 1.951 178.490 176.600 -0.102 0.000 1.049 318 K CA 1.800 58.041 56.287 -0.077 0.000 0.929 318 K CB -0.016 32.554 32.500 0.116 0.000 0.714 318 K HN 0.081 nan 8.250 nan 0.000 0.440 319 E N 0.559 120.735 120.200 -0.041 0.000 2.038 319 E HA -0.214 4.138 4.350 0.004 0.000 0.195 319 E C 2.183 178.752 176.600 -0.052 0.000 1.000 319 E CA 1.762 58.147 56.400 -0.026 0.000 0.803 319 E CB -0.210 29.482 29.700 -0.014 0.000 0.750 319 E HN 0.399 nan 8.360 nan 0.000 0.448 320 I N 1.046 121.570 120.570 -0.078 0.000 2.127 320 I HA -0.314 3.859 4.170 0.004 0.000 0.241 320 I C 2.507 178.547 176.117 -0.128 0.000 1.075 320 I CA 1.124 62.381 61.300 -0.070 0.000 1.334 320 I CB -0.298 37.640 38.000 -0.103 0.000 1.040 320 I HN 0.125 nan 8.210 nan 0.000 0.405 321 L N 0.407 121.459 121.223 -0.284 0.000 2.042 321 L HA -0.176 4.167 4.340 0.004 0.000 0.210 321 L C 2.678 179.358 176.870 -0.317 0.000 1.076 321 L CA 1.620 56.199 54.840 -0.435 0.000 0.749 321 L CB -1.157 40.386 42.059 -0.860 0.000 0.893 321 L HN 0.356 nan 8.230 nan 0.000 0.432 322 G N 0.086 108.754 108.800 -0.220 0.000 2.459 322 G HA2 -0.253 3.709 3.960 0.004 0.000 0.217 322 G HA3 -0.253 3.709 3.960 0.004 0.000 0.217 322 G C 1.666 176.597 174.900 0.052 0.000 1.183 322 G CA 0.680 45.781 45.100 0.002 0.000 0.776 322 G HN 0.316 nan 8.290 nan 0.000 0.552 323 K N -0.033 120.406 120.400 0.064 0.000 2.057 323 K HA 0.062 4.385 4.320 0.004 0.000 0.207 323 K C 2.453 179.157 176.600 0.172 0.000 1.049 323 K CA 0.865 57.247 56.287 0.158 0.000 0.931 323 K CB -0.257 32.370 32.500 0.211 0.000 0.714 323 K HN 0.316 nan 8.250 nan 0.000 0.440 324 I N 1.306 121.937 120.570 0.103 0.000 2.118 324 I HA -0.325 3.847 4.170 0.004 0.000 0.241 324 I C 2.287 178.441 176.117 0.062 0.000 1.070 324 I CA 1.511 62.836 61.300 0.042 0.000 1.327 324 I CB -0.359 37.620 38.000 -0.034 0.000 1.034 324 I HN 0.137 nan 8.210 nan 0.000 0.405 325 I N 0.270 120.881 120.570 0.069 0.000 2.361 325 I HA -0.286 3.886 4.170 0.004 0.000 0.251 325 I C 2.561 178.770 176.117 0.153 0.000 1.133 325 I CA 1.304 62.703 61.300 0.165 0.000 1.413 325 I CB -0.455 37.658 38.000 0.188 0.000 1.073 325 I HN 0.328 nan 8.210 nan 0.000 0.424 326 E N 1.120 121.394 120.200 0.124 0.000 2.051 326 E HA -0.235 4.117 4.350 0.004 0.000 0.192 326 E C 2.247 178.904 176.600 0.095 0.000 0.991 326 E CA 1.280 57.747 56.400 0.112 0.000 0.799 326 E CB 0.094 29.864 29.700 0.117 0.000 0.748 326 E HN 0.244 nan 8.360 nan 0.000 0.449 327 L N 0.952 122.225 121.223 0.083 0.000 2.012 327 L HA -0.226 4.116 4.340 0.004 0.000 0.210 327 L C 2.339 179.236 176.870 0.045 0.000 1.073 327 L CA 1.555 56.418 54.840 0.037 0.000 0.748 327 L CB -0.629 41.396 42.059 -0.056 0.000 0.891 327 L HN 0.277 nan 8.230 nan 0.000 0.431 328 I N -0.741 119.876 120.570 0.078 0.000 2.208 328 I HA -0.309 3.863 4.170 0.004 0.000 0.245 328 I C 2.106 178.265 176.117 0.069 0.000 1.097 328 I CA 1.336 62.694 61.300 0.097 0.000 1.363 328 I CB -0.501 37.602 38.000 0.172 0.000 1.051 328 I HN 0.329 nan 8.210 nan 0.000 0.413 329 D N 0.884 121.331 120.400 0.078 0.000 2.097 329 D HA -0.130 4.513 4.640 0.004 0.000 0.197 329 D C 1.759 178.081 176.300 0.037 0.000 0.984 329 D CA 1.106 55.139 54.000 0.054 0.000 0.826 329 D CB -0.408 40.434 40.800 0.070 0.000 0.973 329 D HN 0.358 nan 8.370 nan 0.000 0.460 330 N N 1.147 119.872 118.700 0.041 0.000 2.520 330 N HA -0.060 4.682 4.740 0.004 0.000 0.185 330 N C 0.744 176.264 175.510 0.016 0.000 1.068 330 N CA 0.474 53.542 53.050 0.030 0.000 0.911 330 N CB 0.008 38.518 38.487 0.038 0.000 0.961 330 N HN 0.259 nan 8.380 nan 0.000 0.446 331 N N 0.847 119.554 118.700 0.012 0.000 2.204 331 N HA 0.006 4.749 4.740 0.004 0.000 0.219 331 N C -0.862 174.640 175.510 -0.014 0.000 1.151 331 N CA -0.018 53.027 53.050 -0.007 0.000 0.867 331 N CB 0.727 39.203 38.487 -0.018 0.000 1.043 331 N HN -0.015 nan 8.380 nan 0.000 0.516 332 D N -0.465 119.933 120.400 -0.004 0.000 2.697 332 D HA -0.167 4.475 4.640 0.004 0.000 0.238 332 D C -0.079 176.214 176.300 -0.013 0.000 1.152 332 D CA 0.434 54.428 54.000 -0.010 0.000 0.666 332 D CB -1.632 39.158 40.800 -0.016 0.000 1.037 332 D HN 0.321 nan 8.370 nan 0.000 0.423 333 C N 0.422 119.725 119.300 0.005 0.000 3.000 333 C HA 0.130 4.592 4.460 0.004 0.000 0.286 333 C C 1.057 176.065 174.990 0.030 0.000 1.343 333 C CA -0.470 58.566 59.018 0.031 0.000 1.742 333 C CB -0.571 27.216 27.740 0.078 0.000 2.200 333 C HN 0.277 nan 8.230 nan 0.000 0.621 334 R N 0.693 121.177 120.500 -0.027 0.000 2.489 334 R HA 0.387 4.730 4.340 0.004 0.000 0.287 334 R C 1.299 177.549 176.300 -0.084 0.000 1.053 334 R CA 1.142 57.174 56.100 -0.114 0.000 1.036 334 R CB 0.121 30.327 30.300 -0.157 0.000 0.966 334 R HN 0.540 nan 8.270 nan 0.000 0.432 335 G N 2.189 110.931 108.800 -0.097 0.000 2.213 335 G HA2 -0.219 3.743 3.960 0.004 0.000 0.226 335 G HA3 -0.219 3.743 3.960 0.004 0.000 0.226 335 G C 0.818 175.727 174.900 0.015 0.000 0.992 335 G CA -0.234 44.841 45.100 -0.042 0.000 0.632 335 G HN 0.470 nan 8.290 nan 0.000 0.511 336 K N -0.146 120.285 120.400 0.052 0.000 2.367 336 K HA 0.473 4.796 4.320 0.004 0.000 0.195 336 K C 0.911 177.591 176.600 0.133 0.000 1.060 336 K CA 0.496 56.861 56.287 0.131 0.000 1.022 336 K CB 1.062 33.688 32.500 0.210 0.000 0.894 336 K HN 0.394 nan 8.250 nan 0.000 0.540 337 V N 0.508 120.488 119.914 0.110 0.000 2.881 337 V HA 0.476 4.598 4.120 0.004 0.000 0.316 337 V C -0.348 175.847 176.094 0.170 0.000 1.070 337 V CA -0.833 61.531 62.300 0.108 0.000 0.976 337 V CB 1.954 33.896 31.823 0.199 0.000 1.038 337 V HN 0.061 nan 8.190 nan 0.000 0.446 338 S N 3.389 119.198 115.700 0.182 0.000 2.649 338 S HA 0.679 5.152 4.470 0.004 0.000 0.274 338 S C -1.159 173.518 174.600 0.129 0.000 1.176 338 S CA -0.590 57.768 58.200 0.263 0.000 0.988 338 S CB 0.820 64.180 63.200 0.266 0.000 1.071 338 S HN 0.627 nan 8.310 nan 0.000 0.478 339 M N 5.642 125.322 119.600 0.134 0.000 2.253 339 M HA 0.633 5.115 4.480 0.004 0.000 0.314 339 M C -1.129 175.091 176.300 -0.133 0.000 1.019 339 M CA -0.585 54.611 55.300 -0.172 0.000 0.932 339 M CB 1.409 33.828 32.600 -0.301 0.000 1.606 339 M HN 0.684 nan 8.290 nan 0.000 0.430 340 F N 2.051 121.852 119.950 -0.249 0.000 2.685 340 F HA 0.959 5.489 4.527 0.004 0.000 0.315 340 F C -3.195 172.373 175.800 -0.388 0.000 1.126 340 F CA -2.510 55.172 58.000 -0.532 0.000 0.950 340 F CB 0.692 39.024 39.000 -1.113 0.000 1.360 340 F HN 0.230 nan 8.300 nan 0.000 0.469 341 P HA 0.578 nan 4.420 nan 0.000 0.285 341 P C -1.586 175.824 177.300 0.183 0.000 1.280 341 P CA -0.509 62.603 63.100 0.021 0.000 0.862 341 P CB 2.923 34.633 31.700 0.016 0.000 1.153 342 L N 2.229 123.527 121.223 0.126 0.000 2.404 342 L HA 0.389 4.731 4.340 0.004 0.000 0.272 342 L C 1.205 178.128 176.870 0.089 0.000 0.980 342 L CA -0.343 54.583 54.840 0.143 0.000 0.836 342 L CB 1.452 43.588 42.059 0.128 0.000 1.238 342 L HN 0.307 nan 8.230 nan 0.000 0.408 343 N N 0.861 119.614 118.700 0.089 0.000 2.515 343 N HA -0.030 4.713 4.740 0.004 0.000 0.185 343 N C -0.018 175.523 175.510 0.052 0.000 1.109 343 N CA 0.162 53.251 53.050 0.065 0.000 0.903 343 N CB 0.309 38.834 38.487 0.065 0.000 0.969 343 N HN 0.657 nan 8.380 nan 0.000 0.450 344 S N -1.754 113.974 115.700 0.048 0.000 2.615 344 S HA 0.068 4.540 4.470 0.004 0.000 0.268 344 S C 0.200 174.816 174.600 0.026 0.000 1.146 344 S CA -0.926 57.297 58.200 0.038 0.000 0.818 344 S CB 1.932 65.149 63.200 0.029 0.000 1.111 344 S HN 0.014 nan 8.310 nan 0.000 0.465 345 Q N -0.146 119.670 119.800 0.026 0.000 2.170 345 Q HA -0.174 4.168 4.340 0.004 0.000 0.203 345 Q C 1.410 177.340 176.000 -0.116 0.000 0.976 345 Q CA 1.891 57.699 55.803 0.009 0.000 0.858 345 Q CB -0.215 28.547 28.738 0.040 0.000 0.907 345 Q HN 0.693 nan 8.270 nan 0.000 0.433 346 Q N 0.423 120.168 119.800 -0.093 0.000 2.119 346 Q HA -0.112 4.230 4.340 0.004 0.000 0.201 346 Q C 1.591 177.555 176.000 -0.058 0.000 0.972 346 Q CA 1.449 57.184 55.803 -0.114 0.000 0.847 346 Q CB 0.039 28.739 28.738 -0.062 0.000 0.903 346 Q HN 0.449 nan 8.270 nan 0.000 0.433 347 E N -0.144 120.048 120.200 -0.013 0.000 2.106 347 E HA -0.152 4.200 4.350 0.004 0.000 0.192 347 E C 1.781 178.397 176.600 0.026 0.000 0.984 347 E CA 0.643 57.060 56.400 0.028 0.000 0.806 347 E CB -0.104 29.630 29.700 0.057 0.000 0.750 347 E HN 0.186 nan 8.360 nan 0.000 0.458 348 L N 1.164 122.375 121.223 -0.021 0.000 2.017 348 L HA -0.114 4.228 4.340 0.004 0.000 0.208 348 L C 2.259 179.030 176.870 -0.165 0.000 1.073 348 L CA 2.023 56.791 54.840 -0.121 0.000 0.745 348 L CB -0.657 41.337 42.059 -0.108 0.000 0.894 348 L HN 0.002 nan 8.230 nan 0.000 0.432 349 A N -0.509 122.287 122.820 -0.039 0.000 1.883 349 A HA -0.100 4.222 4.320 0.004 0.000 0.217 349 A C 2.346 180.044 177.584 0.190 0.000 1.186 349 A CA 1.694 53.797 52.037 0.110 0.000 0.624 349 A CB -1.657 17.165 19.000 -0.296 0.000 0.822 349 A HN 0.540 nan 8.150 nan 0.000 0.444 350 G N -1.163 107.709 108.800 0.120 0.000 2.418 350 G HA2 -0.317 3.646 3.960 0.004 0.000 0.217 350 G HA3 -0.317 3.646 3.960 0.004 0.000 0.217 350 G C 1.784 176.824 174.900 0.232 0.000 1.158 350 G CA 1.277 46.498 45.100 0.201 0.000 0.771 350 G HN 0.603 nan 8.290 nan 0.000 0.545 351 C N -0.513 118.902 119.300 0.191 0.000 2.413 351 C HA -0.056 4.406 4.460 0.004 0.000 0.276 351 C C 2.468 177.675 174.990 0.361 0.000 1.236 351 C CA 0.937 60.112 59.018 0.261 0.000 1.735 351 C CB -1.130 26.758 27.740 0.246 0.000 2.031 351 C HN 0.505 nan 8.230 nan 0.000 0.474 352 Y N 1.486 121.930 120.300 0.239 0.000 2.097 352 Y HA -0.094 4.459 4.550 0.004 0.000 0.282 352 Y C 2.806 178.824 175.900 0.198 0.000 1.152 352 Y CA 1.425 59.654 58.100 0.216 0.000 1.136 352 Y CB -1.585 37.009 38.460 0.223 0.000 0.975 352 Y HN 0.416 nan 8.280 nan 0.000 0.498 353 A N -0.812 122.258 122.820 0.416 0.000 1.902 353 A HA -0.252 4.071 4.320 0.004 0.000 0.217 353 A C 2.183 179.922 177.584 0.260 0.000 1.181 353 A CA 1.710 53.974 52.037 0.378 0.000 0.623 353 A CB -1.369 17.916 19.000 0.476 0.000 0.818 353 A HN 0.519 nan 8.150 nan 0.000 0.443 354 Y N 0.713 120.927 120.300 -0.143 0.000 2.070 354 Y HA -0.154 4.398 4.550 0.004 0.000 0.279 354 Y C 1.969 177.757 175.900 -0.187 0.000 1.134 354 Y CA 1.792 59.498 58.100 -0.656 0.000 1.113 354 Y CB -0.703 37.345 38.460 -0.688 0.000 0.981 354 Y HN 0.193 nan 8.280 nan 0.000 0.487 355 L N 0.135 121.199 121.223 -0.265 0.000 2.129 355 L HA -0.256 4.086 4.340 0.004 0.000 0.212 355 L C 2.732 179.558 176.870 -0.074 0.000 1.087 355 L CA 1.206 55.899 54.840 -0.244 0.000 0.757 355 L CB -1.130 40.961 42.059 0.053 0.000 0.896 355 L HN 0.382 nan 8.230 nan 0.000 0.434 356 A N 0.252 123.120 122.820 0.079 0.000 1.972 356 A HA -0.202 4.120 4.320 0.004 0.000 0.219 356 A C 2.479 180.195 177.584 0.220 0.000 1.169 356 A CA 1.845 54.020 52.037 0.230 0.000 0.635 356 A CB -0.592 18.558 19.000 0.249 0.000 0.810 356 A HN 0.530 nan 8.150 nan 0.000 0.446 357 S N -0.990 114.766 115.700 0.093 0.000 2.555 357 S HA 0.008 4.480 4.470 0.004 0.000 0.230 357 S C 1.234 175.807 174.600 -0.044 0.000 0.978 357 S CA 0.847 59.108 58.200 0.103 0.000 0.934 357 S CB -0.048 63.269 63.200 0.195 0.000 0.766 357 S HN 0.437 nan 8.310 nan 0.000 0.533 358 K N 0.731 121.039 120.400 -0.153 0.000 2.358 358 K HA 0.294 4.616 4.320 0.004 0.000 0.197 358 K C 1.130 177.601 176.600 -0.214 0.000 1.025 358 K CA 0.510 56.675 56.287 -0.204 0.000 1.104 358 K CB 0.140 32.461 32.500 -0.298 0.000 0.855 358 K HN 0.533 nan 8.250 nan 0.000 0.531 359 G N 1.857 110.498 108.800 -0.265 0.000 2.149 359 G HA2 -0.240 3.722 3.960 0.004 0.000 0.235 359 G HA3 -0.240 3.722 3.960 0.004 0.000 0.235 359 G C 0.002 174.830 174.900 -0.120 0.000 1.018 359 G CA 0.274 44.980 45.100 -0.657 0.000 0.728 359 G HN 0.246 nan 8.290 nan 0.000 0.508 360 S N -1.306 114.512 115.700 0.197 0.000 2.645 360 S HA 0.763 5.236 4.470 0.004 0.000 0.266 360 S C 0.563 175.455 174.600 0.488 0.000 1.258 360 S CA 0.027 58.430 58.200 0.339 0.000 0.990 360 S CB 2.168 65.487 63.200 0.198 0.000 0.967 360 S HN 1.640 nan 8.310 nan 0.000 0.556 361 V N -0.329 119.784 119.914 0.331 0.000 2.876 361 V HA 0.744 4.866 4.120 0.004 0.000 0.312 361 V C -0.917 175.220 176.094 0.071 0.000 1.085 361 V CA -1.132 61.246 62.300 0.129 0.000 0.945 361 V CB 1.361 33.081 31.823 -0.173 0.000 1.017 361 V HN 0.717 nan 8.190 nan 0.000 0.428 362 F N 3.362 123.227 119.950 -0.141 0.000 2.394 362 F HA 0.838 5.368 4.527 0.004 0.000 0.340 362 F C 0.319 176.017 175.800 -0.170 0.000 1.105 362 F CA -0.015 57.873 58.000 -0.186 0.000 1.124 362 F CB 0.972 39.782 39.000 -0.316 0.000 1.145 362 F HN 1.014 nan 8.300 nan 0.000 0.505 363 A N 6.543 128.740 122.820 -1.037 0.000 2.356 363 A HA 0.738 5.061 4.320 0.004 0.000 0.310 363 A C -2.147 174.811 177.584 -1.043 0.000 1.075 363 A CA -0.651 50.909 52.037 -0.795 0.000 0.746 363 A CB 1.384 20.122 19.000 -0.437 0.000 1.221 363 A HN 0.819 nan 8.150 nan 0.000 0.443 364 L N 3.170 124.014 121.223 -0.632 0.000 2.518 364 L HA 0.530 4.873 4.340 0.004 0.000 0.262 364 L C 0.616 177.313 176.870 -0.287 0.000 0.982 364 L CA 0.276 54.864 54.840 -0.420 0.000 0.873 364 L CB 1.718 43.680 42.059 -0.161 0.000 1.198 364 L HN 0.717 nan 8.230 nan 0.000 0.427 365 T N -1.266 113.097 114.554 -0.319 0.000 3.214 365 T HA 0.274 4.626 4.350 0.004 0.000 0.264 365 T C 0.597 175.084 174.700 -0.355 0.000 1.012 365 T CA -0.233 61.692 62.100 -0.291 0.000 0.901 365 T CB -0.361 68.335 68.868 -0.287 0.000 1.070 365 T HN 0.487 nan 8.240 nan 0.000 0.561 366 S N 1.371 116.894 115.700 -0.295 0.000 2.558 366 S HA 0.213 4.685 4.470 0.004 0.000 0.287 366 S C 0.647 175.109 174.600 -0.231 0.000 1.321 366 S CA -0.481 57.551 58.200 -0.279 0.000 1.048 366 S CB -0.032 63.089 63.200 -0.132 0.000 0.844 366 S HN 0.409 nan 8.310 nan 0.000 0.512 367 F N 0.390 120.370 119.950 0.050 0.000 2.216 367 F HA 0.010 4.539 4.527 0.004 0.000 0.300 367 F C 0.860 176.758 175.800 0.164 0.000 1.085 367 F CA 0.949 59.000 58.000 0.086 0.000 1.326 367 F CB -0.038 39.013 39.000 0.086 0.000 1.027 367 F HN 0.582 nan 8.300 nan 0.000 0.497 368 Y N -0.305 120.096 120.300 0.169 0.000 2.552 368 Y HA 0.531 5.083 4.550 0.003 0.000 0.337 368 Y C -1.633 174.312 175.900 0.074 0.000 1.094 368 Y CA -2.030 56.135 58.100 0.107 0.000 1.028 368 Y CB 1.500 40.027 38.460 0.112 0.000 1.321 368 Y HN -0.201 nan 8.280 nan 0.000 0.456 369 E N 6.824 126.473 120.200 -0.919 0.000 2.316 369 E HA 0.425 4.777 4.350 0.004 0.000 0.254 369 E C -2.485 173.563 176.600 -0.920 0.000 0.902 369 E CA -2.671 53.312 56.400 -0.695 0.000 0.801 369 E CB 1.840 31.368 29.700 -0.288 0.000 1.270 369 E HN 0.366 nan 8.360 nan 0.000 0.414 370 P HA -0.038 nan 4.420 nan 0.000 0.261 370 P C -0.410 176.929 177.300 0.065 0.000 1.288 370 P CA 0.179 63.148 63.100 -0.218 0.000 0.751 370 P CB -0.592 31.116 31.700 0.012 0.000 1.103 371 F N -1.084 118.752 119.950 -0.191 0.000 2.152 371 F HA -0.001 4.528 4.527 0.004 0.000 0.503 371 F C -0.464 175.274 175.800 -0.104 0.000 1.268 371 F CA 0.165 58.095 58.000 -0.117 0.000 1.619 371 F CB -1.331 37.639 39.000 -0.050 0.000 2.580 371 F HN 0.225 nan 8.300 nan 0.000 0.727 372 G N 4.870 113.310 108.800 -0.599 0.000 2.866 372 G HA2 0.627 4.589 3.960 0.004 0.000 0.289 372 G HA3 0.627 4.589 3.960 0.004 0.000 0.289 372 G C -0.264 174.270 174.900 -0.609 0.000 1.396 372 G CA -0.585 44.136 45.100 -0.631 0.000 0.848 372 G HN 0.775 nan 8.290 nan 0.000 0.515 373 L N 0.898 121.845 121.223 -0.459 0.000 2.628 373 L HA 0.196 4.538 4.340 0.004 0.000 0.229 373 L C 2.668 179.321 176.870 -0.361 0.000 1.137 373 L CA 0.486 55.084 54.840 -0.402 0.000 0.909 373 L CB 0.129 41.995 42.059 -0.323 0.000 1.137 373 L HN 0.636 nan 8.230 nan 0.000 0.470 374 A N 1.616 124.260 122.820 -0.294 0.000 1.892 374 A HA -0.130 4.192 4.320 0.004 0.000 0.218 374 A C -0.118 177.190 177.584 -0.460 0.000 1.188 374 A CA 1.738 53.614 52.037 -0.268 0.000 0.631 374 A CB -1.516 17.430 19.000 -0.091 0.000 0.822 374 A HN 0.268 nan 8.150 nan 0.000 0.447 375 P HA -0.081 nan 4.420 nan 0.000 0.216 375 P C 1.613 178.581 177.300 -0.553 0.000 1.153 375 P CA 1.278 64.075 63.100 -0.505 0.000 0.848 375 P CB -0.133 31.439 31.700 -0.213 0.000 0.787 376 V N 0.477 120.122 119.914 -0.449 0.000 2.392 376 V HA -0.263 3.859 4.120 0.004 0.000 0.249 376 V C 2.186 178.035 176.094 -0.408 0.000 1.059 376 V CA 1.859 63.924 62.300 -0.390 0.000 1.051 376 V CB -1.318 30.274 31.823 -0.385 0.000 0.658 376 V HN 0.221 nan 8.190 nan 0.000 0.455 377 E N 0.532 120.397 120.200 -0.558 0.000 2.118 377 E HA -0.204 4.149 4.350 0.004 0.000 0.195 377 E C 2.282 178.541 176.600 -0.568 0.000 0.992 377 E CA 1.379 57.285 56.400 -0.823 0.000 0.804 377 E CB -0.306 28.610 29.700 -1.306 0.000 0.741 377 E HN 0.640 nan 8.360 nan 0.000 0.458 378 A N 1.051 123.426 122.820 -0.741 0.000 1.930 378 A HA -0.084 4.238 4.320 0.004 0.000 0.215 378 A C 2.166 179.449 177.584 -0.501 0.000 1.176 378 A CA 0.836 52.296 52.037 -0.961 0.000 0.632 378 A CB -0.312 17.663 19.000 -1.709 0.000 0.819 378 A HN 0.090 nan 8.150 nan 0.000 0.445 379 M N -0.204 119.149 119.600 -0.412 0.000 2.117 379 M HA -0.121 4.361 4.480 0.004 0.000 0.262 379 M C 2.479 178.702 176.300 -0.129 0.000 1.065 379 M CA 1.525 56.685 55.300 -0.233 0.000 1.114 379 M CB -0.513 31.971 32.600 -0.194 0.000 1.361 379 M HN 0.429 nan 8.290 nan 0.000 0.408 380 A N -0.140 122.620 122.820 -0.100 0.000 1.969 380 A HA -0.095 4.228 4.320 0.004 0.000 0.218 380 A C 2.242 179.871 177.584 0.075 0.000 1.169 380 A CA 1.821 53.863 52.037 0.009 0.000 0.635 380 A CB -0.671 18.363 19.000 0.057 0.000 0.810 380 A HN 0.455 nan 8.150 nan 0.000 0.445 381 S N -1.600 114.152 115.700 0.086 0.000 2.555 381 S HA 0.302 4.774 4.470 0.004 0.000 0.230 381 S C 1.400 176.076 174.600 0.127 0.000 0.978 381 S CA 0.945 59.258 58.200 0.189 0.000 0.934 381 S CB -0.041 63.351 63.200 0.320 0.000 0.766 381 S HN 1.636 nan 8.310 nan 0.000 0.533 382 G N 0.815 109.633 108.800 0.030 0.000 2.144 382 G HA2 -0.190 3.772 3.960 0.004 0.000 0.218 382 G HA3 -0.190 3.772 3.960 0.004 0.000 0.218 382 G C -0.151 174.726 174.900 -0.038 0.000 0.988 382 G CA -0.459 44.650 45.100 0.015 0.000 0.659 382 G HN 0.425 nan 8.290 nan 0.000 0.522 383 L N 1.211 122.378 121.223 -0.093 0.000 2.275 383 L HA 0.432 4.774 4.340 0.004 0.000 0.288 383 L C -1.992 174.767 176.870 -0.185 0.000 1.046 383 L CA -2.190 52.594 54.840 -0.093 0.000 0.805 383 L CB 1.591 43.580 42.059 -0.117 0.000 1.193 383 L HN -0.132 nan 8.230 nan 0.000 0.426 384 P HA 0.086 nan 4.420 nan 0.000 0.269 384 P C -0.966 176.213 177.300 -0.203 0.000 1.209 384 P CA -0.137 62.776 63.100 -0.311 0.000 0.776 384 P CB 0.864 32.260 31.700 -0.507 0.000 0.876 385 A N 2.947 125.647 122.820 -0.200 0.000 2.288 385 A HA 0.495 4.818 4.320 0.004 0.000 0.320 385 A C -0.670 176.803 177.584 -0.186 0.000 1.217 385 A CA -0.485 51.497 52.037 -0.092 0.000 0.840 385 A CB 0.528 19.512 19.000 -0.026 0.000 1.179 385 A HN 0.339 nan 8.150 nan 0.000 0.504 386 V N 4.898 124.715 119.914 -0.161 0.000 2.257 386 V HA 0.428 4.550 4.120 0.004 0.000 0.269 386 V C 0.224 176.222 176.094 -0.159 0.000 1.040 386 V CA -0.228 61.951 62.300 -0.201 0.000 0.813 386 V CB 0.358 32.046 31.823 -0.224 0.000 1.065 386 V HN 0.917 nan 8.190 nan 0.000 0.457 387 V N 1.571 121.420 119.914 -0.109 0.000 3.204 387 V HA 0.716 4.838 4.120 0.004 0.000 0.316 387 V C 0.291 176.339 176.094 -0.077 0.000 1.160 387 V CA -0.735 61.512 62.300 -0.088 0.000 1.044 387 V CB 1.900 33.713 31.823 -0.016 0.000 1.136 387 V HN 0.580 nan 8.190 nan 0.000 0.455 388 T N 0.911 115.422 114.554 -0.071 0.000 2.916 388 T HA 0.198 4.551 4.350 0.004 0.000 0.303 388 T C 1.253 175.950 174.700 -0.004 0.000 1.025 388 T CA 0.471 62.545 62.100 -0.044 0.000 1.142 388 T CB 0.380 69.220 68.868 -0.046 0.000 0.947 388 T HN 1.020 nan 8.240 nan 0.000 0.544 389 R N 3.329 123.838 120.500 0.014 0.000 2.339 389 R HA 0.080 4.423 4.340 0.004 0.000 0.199 389 R C -0.167 176.173 176.300 0.066 0.000 1.018 389 R CA 0.248 56.367 56.100 0.032 0.000 1.036 389 R CB -0.103 30.214 30.300 0.028 0.000 0.899 389 R HN 0.390 nan 8.270 nan 0.000 0.473 390 N N 1.441 120.199 118.700 0.096 0.000 2.457 390 N HA 0.357 5.099 4.740 0.004 0.000 0.250 390 N C 0.034 175.683 175.510 0.232 0.000 0.982 390 N CA 0.750 53.910 53.050 0.182 0.000 0.941 390 N CB 1.739 40.365 38.487 0.233 0.000 1.120 390 N HN 0.443 nan 8.380 nan 0.000 0.505 391 G N 0.974 109.927 108.800 0.255 0.000 2.409 391 G HA2 -0.155 3.807 3.960 0.004 0.000 0.421 391 G HA3 -0.155 3.807 3.960 0.004 0.000 0.421 391 G C 0.816 175.771 174.900 0.091 0.000 1.259 391 G CA -0.262 44.954 45.100 0.193 0.000 1.011 391 G HN 0.528 nan 8.290 nan 0.000 0.497 392 G N 0.346 109.192 108.800 0.077 0.000 2.503 392 G HA2 -0.000 3.962 3.960 0.004 0.000 0.221 392 G HA3 -0.000 3.962 3.960 0.004 0.000 0.221 392 G C 0.147 175.120 174.900 0.121 0.000 1.131 392 G CA 2.347 47.555 45.100 0.180 0.000 0.756 392 G HN 0.690 nan 8.290 nan 0.000 0.572 393 P HA -0.089 nan 4.420 nan 0.000 0.217 393 P C 2.139 179.458 177.300 0.031 0.000 1.148 393 P CA 1.911 65.023 63.100 0.019 0.000 0.828 393 P CB -0.108 31.589 31.700 -0.005 0.000 0.783 394 A N -0.356 122.489 122.820 0.042 0.000 1.930 394 A HA -0.211 4.111 4.320 0.004 0.000 0.217 394 A C 2.317 179.935 177.584 0.058 0.000 1.175 394 A CA 1.472 53.537 52.037 0.047 0.000 0.627 394 A CB -1.137 17.892 19.000 0.049 0.000 0.815 394 A HN 0.172 nan 8.150 nan 0.000 0.443 395 E N -0.103 120.124 120.200 0.045 0.000 2.106 395 E HA -0.139 4.213 4.350 0.004 0.000 0.192 395 E C 1.864 178.526 176.600 0.102 0.000 0.984 395 E CA 1.023 57.447 56.400 0.040 0.000 0.806 395 E CB -0.175 29.494 29.700 -0.051 0.000 0.750 395 E HN 0.680 nan 8.360 nan 0.000 0.458 396 I N 0.890 121.509 120.570 0.082 0.000 2.179 396 I HA -0.279 3.893 4.170 0.004 0.000 0.242 396 I C 2.180 178.403 176.117 0.177 0.000 1.088 396 I CA 0.981 62.329 61.300 0.081 0.000 1.357 396 I CB -0.125 37.810 38.000 -0.108 0.000 1.051 396 I HN 0.174 nan 8.210 nan 0.000 0.409 397 L N 0.080 121.396 121.223 0.156 0.000 2.599 397 L HA -0.013 4.330 4.340 0.004 0.000 0.230 397 L C 0.123 177.163 176.870 0.284 0.000 1.141 397 L CA 0.077 55.062 54.840 0.241 0.000 0.877 397 L CB -0.626 41.502 42.059 0.116 0.000 1.009 397 L HN 0.294 nan 8.230 nan 0.000 0.447 398 D N 1.402 121.943 120.400 0.234 0.000 2.904 398 D HA -0.182 4.461 4.640 0.004 0.000 0.231 398 D C 1.209 177.548 176.300 0.065 0.000 1.185 398 D CA 0.916 55.017 54.000 0.168 0.000 0.783 398 D CB -0.873 40.092 40.800 0.276 0.000 0.961 398 D HN 0.578 nan 8.370 nan 0.000 0.409 399 G N 0.605 109.436 108.800 0.051 0.000 2.175 399 G HA2 -0.028 3.934 3.960 0.004 0.000 0.265 399 G HA3 -0.028 3.934 3.960 0.004 0.000 0.265 399 G C 1.347 176.255 174.900 0.013 0.000 0.979 399 G CA 0.935 46.049 45.100 0.024 0.000 0.663 399 G HN 1.886 nan 8.290 nan 0.000 0.533 400 G N -0.889 107.925 108.800 0.023 0.000 2.168 400 G HA2 -0.192 3.770 3.960 0.004 0.000 0.197 400 G HA3 -0.192 3.770 3.960 0.004 0.000 0.197 400 G C 0.844 175.751 174.900 0.011 0.000 0.997 400 G CA 1.155 46.271 45.100 0.027 0.000 0.658 400 G HN 1.037 nan 8.290 nan 0.000 0.513 401 K N -0.565 119.775 120.400 -0.101 0.000 2.097 401 K HA 0.052 4.374 4.320 0.004 0.000 0.205 401 K C 1.385 177.737 176.600 -0.412 0.000 1.050 401 K CA 1.427 57.508 56.287 -0.344 0.000 0.938 401 K CB -0.089 32.038 32.500 -0.622 0.000 0.718 401 K HN 0.480 nan 8.250 nan 0.000 0.442 402 Y N -0.688 119.671 120.300 0.099 0.000 2.555 402 Y HA 0.367 4.919 4.550 0.004 0.000 0.259 402 Y C 0.652 176.653 175.900 0.168 0.000 1.179 402 Y CA -0.154 58.016 58.100 0.116 0.000 1.230 402 Y CB 1.470 39.972 38.460 0.070 0.000 1.146 402 Y HN 0.123 nan 8.280 nan 0.000 0.526 403 G N -0.941 108.011 108.800 0.253 0.000 2.428 403 G HA2 0.451 4.414 3.960 0.004 0.000 0.304 403 G HA3 0.451 4.414 3.960 0.004 0.000 0.304 403 G C -2.047 172.718 174.900 -0.225 0.000 1.303 403 G CA -0.775 44.284 45.100 -0.067 0.000 0.825 403 G HN -0.237 nan 8.290 nan 0.000 0.484 404 V N 1.083 120.738 119.914 -0.431 0.000 2.370 404 V HA 0.525 4.648 4.120 0.004 0.000 0.283 404 V C 0.200 176.203 176.094 -0.152 0.000 1.023 404 V CA -0.494 61.630 62.300 -0.294 0.000 0.857 404 V CB 0.935 32.523 31.823 -0.391 0.000 0.985 404 V HN 0.550 nan 8.190 nan 0.000 0.443 405 L N 5.842 127.019 121.223 -0.078 0.000 2.343 405 L HA 0.826 5.169 4.340 0.004 0.000 0.275 405 L C -0.217 176.628 176.870 -0.042 0.000 1.056 405 L CA -0.674 54.138 54.840 -0.047 0.000 0.804 405 L CB 1.897 43.948 42.059 -0.014 0.000 1.203 405 L HN 0.627 nan 8.230 nan 0.000 0.440 406 V N -1.748 118.143 119.914 -0.038 0.000 3.114 406 V HA 0.490 4.612 4.120 0.004 0.000 0.308 406 V C -1.164 174.923 176.094 -0.012 0.000 1.168 406 V CA -0.942 61.340 62.300 -0.029 0.000 1.015 406 V CB 2.172 33.966 31.823 -0.049 0.000 1.050 406 V HN 0.666 nan 8.190 nan 0.000 0.433 407 D N 3.798 124.200 120.400 0.003 0.000 2.316 407 D HA 0.446 5.088 4.640 0.004 0.000 0.245 407 D C -1.223 175.091 176.300 0.023 0.000 1.171 407 D CA -2.125 51.891 54.000 0.027 0.000 0.856 407 D CB 1.910 42.732 40.800 0.037 0.000 1.090 407 D HN 0.486 nan 8.370 nan 0.000 0.476 408 P HA -0.114 nan 4.420 nan 0.000 0.225 408 P C 0.273 177.622 177.300 0.081 0.000 1.148 408 P CA 0.933 64.021 63.100 -0.021 0.000 0.779 408 P CB 0.404 32.071 31.700 -0.054 0.000 0.780 409 E N -0.824 119.476 120.200 0.168 0.000 2.472 409 E HA 0.028 4.381 4.350 0.004 0.000 0.196 409 E C 0.420 177.101 176.600 0.134 0.000 1.033 409 E CA -0.006 56.526 56.400 0.219 0.000 0.886 409 E CB 0.172 29.989 29.700 0.194 0.000 0.944 409 E HN 0.136 nan 8.360 nan 0.000 0.492 410 D N 1.013 121.464 120.400 0.086 0.000 2.438 410 D HA 0.081 4.723 4.640 0.004 0.000 0.257 410 D C -1.776 174.549 176.300 0.042 0.000 1.148 410 D CA -2.318 51.719 54.000 0.061 0.000 0.902 410 D CB 1.367 42.194 40.800 0.046 0.000 1.062 410 D HN -0.143 nan 8.370 nan 0.000 0.518 411 P HA -0.177 nan 4.420 nan 0.000 0.217 411 P C 1.005 178.316 177.300 0.017 0.000 1.148 411 P CA 1.012 64.127 63.100 0.024 0.000 0.828 411 P CB 0.664 32.381 31.700 0.028 0.000 0.783 412 E N -0.198 120.015 120.200 0.022 0.000 2.110 412 E HA -0.205 4.147 4.350 0.004 0.000 0.193 412 E C 1.895 178.504 176.600 0.016 0.000 0.988 412 E CA 1.297 57.707 56.400 0.017 0.000 0.804 412 E CB -0.455 29.256 29.700 0.018 0.000 0.745 412 E HN 0.274 nan 8.360 nan 0.000 0.458 413 D N 0.709 121.119 120.400 0.016 0.000 2.097 413 D HA -0.117 4.525 4.640 0.004 0.000 0.197 413 D C 1.891 178.192 176.300 0.002 0.000 0.984 413 D CA 0.877 54.884 54.000 0.011 0.000 0.826 413 D CB -0.018 40.789 40.800 0.013 0.000 0.973 413 D HN 0.072 nan 8.370 nan 0.000 0.460 414 I N 0.449 121.017 120.570 -0.004 0.000 2.264 414 I HA -0.288 3.884 4.170 0.004 0.000 0.248 414 I C 2.422 178.539 176.117 -0.001 0.000 1.111 414 I CA 1.122 62.410 61.300 -0.020 0.000 1.382 414 I CB -0.384 37.597 38.000 -0.032 0.000 1.060 414 I HN 0.055 nan 8.210 nan 0.000 0.418 415 A N 0.712 123.543 122.820 0.018 0.000 1.930 415 A HA -0.179 4.143 4.320 0.004 0.000 0.217 415 A C 2.421 180.032 177.584 0.046 0.000 1.175 415 A CA 1.326 53.388 52.037 0.042 0.000 0.627 415 A CB -0.502 18.517 19.000 0.032 0.000 0.815 415 A HN 0.303 nan 8.150 nan 0.000 0.443 416 R N -0.962 119.555 120.500 0.028 0.000 2.081 416 R HA -0.099 4.244 4.340 0.004 0.000 0.235 416 R C 2.398 178.710 176.300 0.021 0.000 1.131 416 R CA 1.155 57.273 56.100 0.030 0.000 0.960 416 R CB -0.589 29.724 30.300 0.021 0.000 0.856 416 R HN 0.536 nan 8.270 nan 0.000 0.436 417 G N 0.819 109.616 108.800 -0.005 0.000 2.422 417 G HA2 -0.211 3.751 3.960 0.004 0.000 0.218 417 G HA3 -0.211 3.751 3.960 0.004 0.000 0.218 417 G C 1.416 176.276 174.900 -0.067 0.000 1.146 417 G CA 0.414 45.488 45.100 -0.045 0.000 0.769 417 G HN 0.130 nan 8.290 nan 0.000 0.547 418 L N -0.280 120.930 121.223 -0.021 0.000 2.072 418 L HA 0.081 4.424 4.340 0.004 0.000 0.205 418 L C 2.822 179.753 176.870 0.102 0.000 1.079 418 L CA 0.452 55.293 54.840 0.002 0.000 0.752 418 L CB -0.358 41.776 42.059 0.124 0.000 0.906 418 L HN 0.156 nan 8.230 nan 0.000 0.436 419 L N -0.127 121.192 121.223 0.159 0.000 2.201 419 L HA -0.202 4.141 4.340 0.004 0.000 0.212 419 L C 2.664 179.629 176.870 0.160 0.000 1.105 419 L CA 1.065 56.033 54.840 0.213 0.000 0.775 419 L CB -0.385 41.757 42.059 0.137 0.000 0.913 419 L HN 0.256 nan 8.230 nan 0.000 0.440 420 K N 0.496 120.943 120.400 0.080 0.000 2.057 420 K HA -0.142 4.181 4.320 0.004 0.000 0.206 420 K C 2.090 178.750 176.600 0.100 0.000 1.050 420 K CA 1.222 57.560 56.287 0.085 0.000 0.935 420 K CB -0.048 32.486 32.500 0.057 0.000 0.715 420 K HN 0.257 nan 8.250 nan 0.000 0.439 421 A N -0.003 122.791 122.820 -0.044 0.000 2.067 421 A HA -0.059 4.263 4.320 0.004 0.000 0.219 421 A C 1.149 178.729 177.584 -0.006 0.000 1.158 421 A CA 0.917 52.892 52.037 -0.103 0.000 0.661 421 A CB -0.289 18.460 19.000 -0.419 0.000 0.801 421 A HN 0.328 nan 8.150 nan 0.000 0.452 422 F N 0.158 120.222 119.950 0.191 0.000 2.639 422 F HA 0.150 4.679 4.527 0.004 0.000 0.302 422 F C 1.852 177.718 175.800 0.109 0.000 1.097 422 F CA -0.044 58.043 58.000 0.145 0.000 1.294 422 F CB -0.128 38.922 39.000 0.083 0.000 1.027 422 F HN 0.537 nan 8.300 nan 0.000 0.550 423 E N 0.483 120.838 120.200 0.259 0.000 2.204 423 E HA -0.043 4.309 4.350 0.004 0.000 0.195 423 E C 0.397 177.088 176.600 0.151 0.000 0.990 423 E CA 1.058 57.564 56.400 0.177 0.000 0.821 423 E CB -0.011 29.772 29.700 0.138 0.000 0.750 423 E HN 0.264 nan 8.360 nan 0.000 0.477 424 S N -1.442 114.366 115.700 0.179 0.000 2.633 424 S HA 0.056 4.528 4.470 0.004 0.000 0.271 424 S C 0.347 175.056 174.600 0.182 0.000 1.112 424 S CA -0.560 57.725 58.200 0.142 0.000 0.828 424 S CB 1.337 64.599 63.200 0.103 0.000 1.086 424 S HN 0.038 nan 8.310 nan 0.000 0.461 425 E N 1.105 121.388 120.200 0.139 0.000 2.085 425 E HA -0.230 4.123 4.350 0.004 0.000 0.194 425 E C 1.479 178.205 176.600 0.210 0.000 0.994 425 E CA 2.048 58.547 56.400 0.166 0.000 0.801 425 E CB -0.255 29.503 29.700 0.097 0.000 0.743 425 E HN 0.834 nan 8.360 nan 0.000 0.453 426 E N -0.593 119.689 120.200 0.136 0.000 2.110 426 E HA -0.130 4.222 4.350 0.004 0.000 0.193 426 E C 1.834 178.484 176.600 0.083 0.000 0.988 426 E CA 1.747 58.205 56.400 0.098 0.000 0.804 426 E CB 0.048 29.780 29.700 0.053 0.000 0.745 426 E HN 0.191 nan 8.360 nan 0.000 0.458 427 T N -0.066 114.552 114.554 0.106 0.000 2.701 427 T HA -0.172 4.181 4.350 0.004 0.000 0.263 427 T C 1.101 175.890 174.700 0.147 0.000 1.040 427 T CA 1.235 63.373 62.100 0.064 0.000 1.147 427 T CB -0.631 68.314 68.868 0.129 0.000 0.865 427 T HN 0.454 nan 8.240 nan 0.000 0.426 428 W N 1.988 123.349 121.300 0.102 0.000 2.342 428 W HA -0.158 4.504 4.660 0.004 0.000 0.297 428 W C 2.407 178.988 176.519 0.103 0.000 1.213 428 W CA 1.315 58.737 57.345 0.129 0.000 1.251 428 W CB -0.305 29.220 29.460 0.109 0.000 1.136 428 W HN 0.116 nan 8.180 nan 0.000 0.526 429 S N 0.127 116.016 115.700 0.314 0.000 2.428 429 S HA -0.075 4.397 4.470 0.004 0.000 0.230 429 S C 1.975 176.540 174.600 -0.058 0.000 1.014 429 S CA 1.050 59.331 58.200 0.136 0.000 0.957 429 S CB -0.731 62.612 63.200 0.238 0.000 0.784 429 S HN 0.390 nan 8.310 nan 0.000 0.499 430 A N 0.791 123.560 122.820 -0.084 0.000 1.877 430 A HA -0.081 4.242 4.320 0.004 0.000 0.216 430 A C 1.812 179.262 177.584 -0.223 0.000 1.186 430 A CA 1.332 53.260 52.037 -0.181 0.000 0.620 430 A CB -0.972 17.856 19.000 -0.287 0.000 0.822 430 A HN 0.508 nan 8.150 nan 0.000 0.443 431 Y N -0.069 120.130 120.300 -0.169 0.000 2.403 431 Y HA -0.160 4.392 4.550 0.004 0.000 0.291 431 Y C 2.598 178.339 175.900 -0.265 0.000 1.143 431 Y CA 1.414 59.395 58.100 -0.199 0.000 1.257 431 Y CB -0.303 38.007 38.460 -0.251 0.000 0.984 431 Y HN 0.453 nan 8.280 nan 0.000 0.550 432 Q N 0.100 119.751 119.800 -0.248 0.000 2.123 432 Q HA -0.181 4.161 4.340 0.004 0.000 0.199 432 Q C 1.939 177.865 176.000 -0.124 0.000 0.966 432 Q CA 1.168 56.798 55.803 -0.289 0.000 0.845 432 Q CB 0.066 28.471 28.738 -0.555 0.000 0.907 432 Q HN 0.542 nan 8.270 nan 0.000 0.439 433 E N 0.095 120.249 120.200 -0.078 0.000 2.122 433 E HA -0.100 4.252 4.350 0.004 0.000 0.190 433 E C 1.875 178.480 176.600 0.008 0.000 0.977 433 E CA 0.484 56.868 56.400 -0.027 0.000 0.820 433 E CB 0.274 29.962 29.700 -0.020 0.000 0.770 433 E HN 0.227 nan 8.360 nan 0.000 0.462 434 K N -0.119 120.299 120.400 0.029 0.000 2.057 434 K HA -0.114 4.208 4.320 0.004 0.000 0.207 434 K C 2.136 178.826 176.600 0.150 0.000 1.049 434 K CA 1.133 57.509 56.287 0.148 0.000 0.931 434 K CB -0.279 32.325 32.500 0.174 0.000 0.714 434 K HN 0.107 nan 8.250 nan 0.000 0.440 435 G N 2.037 110.886 108.800 0.081 0.000 2.459 435 G HA2 -0.285 3.677 3.960 0.004 0.000 0.217 435 G HA3 -0.285 3.677 3.960 0.004 0.000 0.217 435 G C 1.303 176.185 174.900 -0.031 0.000 1.183 435 G CA 0.931 46.042 45.100 0.020 0.000 0.776 435 G HN 0.236 nan 8.290 nan 0.000 0.552 436 K N 0.184 120.566 120.400 -0.031 0.000 2.057 436 K HA -0.095 4.227 4.320 0.004 0.000 0.207 436 K C 2.748 179.333 176.600 -0.025 0.000 1.049 436 K CA 1.355 57.628 56.287 -0.023 0.000 0.931 436 K CB -0.209 32.286 32.500 -0.008 0.000 0.714 436 K HN 0.388 nan 8.250 nan 0.000 0.440 437 Q N 0.315 120.102 119.800 -0.023 0.000 2.124 437 Q HA -0.175 4.168 4.340 0.004 0.000 0.202 437 Q C 2.180 178.111 176.000 -0.117 0.000 0.977 437 Q CA 1.198 56.980 55.803 -0.035 0.000 0.850 437 Q CB -0.102 28.642 28.738 0.010 0.000 0.901 437 Q HN 0.107 nan 8.270 nan 0.000 0.429 438 R N 0.633 121.006 120.500 -0.213 0.000 2.092 438 R HA -0.090 4.253 4.340 0.004 0.000 0.231 438 R C 1.907 178.112 176.300 -0.158 0.000 1.119 438 R CA 1.149 56.997 56.100 -0.421 0.000 0.970 438 R CB -0.580 29.297 30.300 -0.705 0.000 0.864 438 R HN 0.079 nan 8.270 nan 0.000 0.440 439 V N 0.903 120.800 119.914 -0.028 0.000 2.270 439 V HA -0.197 3.926 4.120 0.004 0.000 0.245 439 V C 2.013 178.111 176.094 0.007 0.000 1.043 439 V CA 2.248 64.599 62.300 0.085 0.000 1.014 439 V CB -0.505 31.341 31.823 0.038 0.000 0.645 439 V HN 0.405 nan 8.190 nan 0.000 0.447 440 E N -0.106 120.081 120.200 -0.021 0.000 2.118 440 E HA -0.254 4.098 4.350 0.004 0.000 0.195 440 E C 2.203 178.765 176.600 -0.063 0.000 0.992 440 E CA 1.535 57.921 56.400 -0.022 0.000 0.804 440 E CB -0.140 29.553 29.700 -0.011 0.000 0.741 440 E HN 0.680 nan 8.360 nan 0.000 0.458 441 E N -0.208 119.924 120.200 -0.113 0.000 2.208 441 E HA -0.107 4.245 4.350 0.004 0.000 0.193 441 E C 1.998 178.467 176.600 -0.217 0.000 0.988 441 E CA 0.633 56.947 56.400 -0.144 0.000 0.828 441 E CB 0.177 29.782 29.700 -0.158 0.000 0.763 441 E HN 0.036 nan 8.360 nan 0.000 0.478 442 R N -1.050 119.235 120.500 -0.357 0.000 2.591 442 R HA 0.054 4.396 4.340 0.004 0.000 0.288 442 R C 0.177 176.112 176.300 -0.608 0.000 0.947 442 R CA 0.041 55.817 56.100 -0.540 0.000 1.085 442 R CB 0.697 30.520 30.300 -0.795 0.000 1.618 442 R HN 0.071 nan 8.270 nan 0.000 0.524 443 Y N 1.137 121.389 120.300 -0.080 0.000 2.681 443 Y HA 0.253 4.806 4.550 0.004 0.000 0.267 443 Y C 0.439 176.257 175.900 -0.136 0.000 1.166 443 Y CA -0.189 57.852 58.100 -0.097 0.000 1.209 443 Y CB 0.856 39.260 38.460 -0.092 0.000 1.161 443 Y HN -0.044 nan 8.280 nan 0.000 0.534 444 T N -5.701 108.845 114.554 -0.013 0.000 2.936 444 T HA 0.121 4.474 4.350 0.004 0.000 0.282 444 T C 0.729 175.408 174.700 -0.035 0.000 1.003 444 T CA -0.709 61.384 62.100 -0.013 0.000 1.005 444 T CB 0.787 69.688 68.868 0.056 0.000 1.097 444 T HN 0.327 nan 8.240 nan 0.000 0.532 445 W N 0.225 121.542 121.300 0.029 0.000 2.465 445 W HA -0.007 4.655 4.660 0.004 0.000 0.268 445 W C 2.666 179.180 176.519 -0.007 0.000 1.242 445 W CA -0.015 57.326 57.345 -0.007 0.000 1.248 445 W CB -0.106 29.333 29.460 -0.035 0.000 1.118 445 W HN 0.621 nan 8.180 nan 0.000 0.587 446 Q N 0.284 120.208 119.800 0.208 0.000 2.084 446 Q HA -0.230 4.112 4.340 0.004 0.000 0.202 446 Q C 1.870 177.934 176.000 0.105 0.000 0.978 446 Q CA 1.567 57.448 55.803 0.129 0.000 0.844 446 Q CB -0.588 28.201 28.738 0.086 0.000 0.898 446 Q HN 0.304 nan 8.270 nan 0.000 0.426 447 E N 0.045 120.288 120.200 0.072 0.000 2.106 447 E HA -0.096 4.256 4.350 0.004 0.000 0.192 447 E C 1.783 178.439 176.600 0.093 0.000 0.984 447 E CA 1.495 57.920 56.400 0.042 0.000 0.806 447 E CB -0.088 29.596 29.700 -0.027 0.000 0.750 447 E HN 0.296 nan 8.360 nan 0.000 0.458 448 T N 0.020 114.654 114.554 0.134 0.000 2.737 448 T HA -0.096 4.256 4.350 0.004 0.000 0.265 448 T C 1.860 176.750 174.700 0.317 0.000 1.038 448 T CA 1.503 63.739 62.100 0.227 0.000 1.144 448 T CB -0.517 68.511 68.868 0.266 0.000 0.866 448 T HN 0.316 nan 8.240 nan 0.000 0.434 449 A N 1.656 124.620 122.820 0.240 0.000 1.933 449 A HA -0.109 4.213 4.320 0.004 0.000 0.218 449 A C 2.303 180.025 177.584 0.231 0.000 1.175 449 A CA 1.758 53.926 52.037 0.218 0.000 0.628 449 A CB -0.628 18.448 19.000 0.125 0.000 0.814 449 A HN 0.410 nan 8.150 nan 0.000 0.444 450 R N -0.582 120.018 120.500 0.167 0.000 2.105 450 R HA -0.132 4.210 4.340 0.004 0.000 0.239 450 R C 2.227 178.609 176.300 0.137 0.000 1.135 450 R CA 1.595 57.770 56.100 0.126 0.000 0.967 450 R CB -0.630 29.719 30.300 0.081 0.000 0.861 450 R HN 0.483 nan 8.270 nan 0.000 0.442 451 G N -0.478 108.420 108.800 0.163 0.000 2.414 451 G HA2 -0.276 3.687 3.960 0.004 0.000 0.215 451 G HA3 -0.276 3.687 3.960 0.004 0.000 0.215 451 G C 1.012 175.989 174.900 0.129 0.000 1.188 451 G CA 0.679 45.853 45.100 0.123 0.000 0.783 451 G HN 0.313 nan 8.290 nan 0.000 0.537 452 Y N 0.189 120.556 120.300 0.112 0.000 2.081 452 Y HA -0.131 4.422 4.550 0.004 0.000 0.280 452 Y C 2.699 178.661 175.900 0.103 0.000 1.163 452 Y CA 1.405 59.580 58.100 0.125 0.000 1.135 452 Y CB -0.704 37.880 38.460 0.207 0.000 0.970 452 Y HN 0.183 nan 8.280 nan 0.000 0.498 453 L N 0.414 121.799 121.223 0.270 0.000 2.021 453 L HA -0.262 4.080 4.340 0.004 0.000 0.215 453 L C 2.177 179.111 176.870 0.107 0.000 1.074 453 L CA 1.999 56.945 54.840 0.177 0.000 0.760 453 L CB -0.775 41.371 42.059 0.145 0.000 0.889 453 L HN 0.161 nan 8.230 nan 0.000 0.433 454 E N -0.508 119.739 120.200 0.079 0.000 2.058 454 E HA -0.185 4.167 4.350 0.004 0.000 0.194 454 E C 2.313 178.921 176.600 0.013 0.000 0.997 454 E CA 1.693 58.116 56.400 0.039 0.000 0.801 454 E CB -0.680 29.035 29.700 0.025 0.000 0.746 454 E HN 0.480 nan 8.360 nan 0.000 0.450 455 V N 1.583 121.491 119.914 -0.010 0.000 2.295 455 V HA -0.234 3.889 4.120 0.004 0.000 0.246 455 V C 2.479 178.558 176.094 -0.025 0.000 1.049 455 V CA 1.400 63.667 62.300 -0.055 0.000 1.024 455 V CB -0.485 31.253 31.823 -0.140 0.000 0.648 455 V HN 0.177 nan 8.190 nan 0.000 0.447 456 I N -0.237 120.348 120.570 0.025 0.000 2.118 456 I HA -0.337 3.836 4.170 0.004 0.000 0.241 456 I C 2.701 178.843 176.117 0.040 0.000 1.070 456 I CA 1.947 63.280 61.300 0.054 0.000 1.327 456 I CB -0.403 37.672 38.000 0.125 0.000 1.034 456 I HN 0.332 nan 8.210 nan 0.000 0.405 457 Q N 1.014 120.842 119.800 0.046 0.000 2.061 457 Q HA -0.274 4.069 4.340 0.004 0.000 0.204 457 Q C 2.008 178.017 176.000 0.016 0.000 0.984 457 Q CA 2.056 57.880 55.803 0.036 0.000 0.846 457 Q CB -0.263 28.499 28.738 0.039 0.000 0.902 457 Q HN 0.478 nan 8.270 nan 0.000 0.421 458 E N -0.204 119.998 120.200 0.002 0.000 2.023 458 E HA -0.202 4.150 4.350 0.004 0.000 0.196 458 E C 1.961 178.548 176.600 -0.022 0.000 1.003 458 E CA 1.745 58.137 56.400 -0.013 0.000 0.809 458 E CB -0.408 29.277 29.700 -0.026 0.000 0.755 458 E HN 0.647 nan 8.360 nan 0.000 0.449 459 I N -1.797 118.753 120.570 -0.033 0.000 2.756 459 I HA -0.042 4.130 4.170 0.004 0.000 0.262 459 I C 2.180 178.284 176.117 -0.022 0.000 1.225 459 I CA 1.203 62.476 61.300 -0.044 0.000 1.472 459 I CB -0.192 37.765 38.000 -0.072 0.000 1.094 459 I HN 0.033 nan 8.210 nan 0.000 0.454 460 A N 1.341 124.159 122.820 -0.004 0.000 1.970 460 A HA -0.092 4.230 4.320 0.004 0.000 0.216 460 A C 1.897 179.483 177.584 0.005 0.000 1.170 460 A CA 1.466 53.508 52.037 0.008 0.000 0.645 460 A CB -0.395 18.619 19.000 0.023 0.000 0.816 460 A HN 0.481 nan 8.150 nan 0.000 0.447 461 D N -0.392 120.009 120.400 0.001 0.000 2.213 461 D HA 0.112 4.755 4.640 0.004 0.000 0.205 461 D C 1.601 177.897 176.300 -0.006 0.000 0.961 461 D CA 1.154 55.154 54.000 0.000 0.000 0.853 461 D CB -0.263 40.538 40.800 0.002 0.000 0.967 461 D HN 0.487 nan 8.370 nan 0.000 0.496 462 R N 0.000 120.492 120.500 -0.014 0.000 2.786 462 R HA 0.000 4.342 4.340 0.004 0.000 0.208 462 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 462 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 462 R HN 0.000 nan 8.270 nan 0.000 0.535