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 1a3g_1_C DATA FIRST_RESID 4 DATA SEQUENCE KADYIWFNGE MVRWEDAKVH VMSHALHYGT SVFEGIRCYD SHKGPVVFRH DATA SEQUENCE REHMQRLHDS AKIYRFPVSQ SIDELMEACR DVIRKNNLTS AYIRPLIFVG DATA SEQUENCE DVGMGVNPPA GYSTDVIIAA FPWXXXXXXX XXXQGIDAMV SSWNRAAPNT DATA SEQUENCE IPTAAKAGGN YLSSLLVGSE ARRHGYQEGI ALDVNGYISE GAGENLFEVK DATA SEQUENCE DGVLFTPPFT SSALPGITRD AIIKLAKELG IEVREQVLSR ESLYLADEVF DATA SEQUENCE MSGTAAEITP VRSVDGIQVG EGRCGPVTKR IQQAFFGLFT GETEDKWGWL DATA SEQUENCE DQVNQ 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.250 176.600 -0.583 0.000 0.988 4 K CA 0.000 55.808 56.287 -0.798 0.000 0.838 4 K CB 0.000 31.991 32.500 -0.849 0.000 1.064 5 A N 0.641 122.954 122.820 -0.845 0.000 2.588 5 A HA 0.605 4.902 4.320 -0.037 0.000 0.309 5 A C -2.228 175.190 177.584 -0.278 0.000 1.173 5 A CA -0.454 51.418 52.037 -0.275 0.000 0.631 5 A CB 1.044 20.086 19.000 0.070 0.000 1.364 5 A HN 0.709 nan 8.150 nan 0.000 0.526 6 D N -1.289 119.060 120.400 -0.084 0.000 2.575 6 D HA 0.632 5.250 4.640 -0.037 0.000 0.236 6 D C -1.445 174.750 176.300 -0.175 0.000 1.075 6 D CA -0.250 53.627 54.000 -0.204 0.000 0.860 6 D CB 0.803 41.320 40.800 -0.471 0.000 1.475 6 D HN 0.725 nan 8.370 nan 0.000 0.474 7 Y N -0.916 119.583 120.300 0.332 0.000 2.705 7 Y HA -0.112 4.416 4.550 -0.038 0.000 0.025 7 Y C -0.986 175.101 175.900 0.311 0.000 1.956 7 Y CA -0.338 57.926 58.100 0.274 0.000 1.280 7 Y CB -1.164 37.422 38.460 0.209 0.000 1.946 7 Y HN 0.537 nan 8.280 nan 0.000 0.277 8 I N 3.264 124.079 120.570 0.410 0.000 2.466 8 I HA 0.209 4.357 4.170 -0.037 0.000 0.289 8 I C -0.384 175.934 176.117 0.335 0.000 1.026 8 I CA -0.861 60.602 61.300 0.272 0.000 1.078 8 I CB 1.298 39.308 38.000 0.018 0.000 1.249 8 I HN 0.681 nan 8.210 nan 0.000 0.429 9 W N 8.207 129.588 121.300 0.136 0.000 2.368 9 W HA 0.235 4.872 4.660 -0.038 0.000 0.316 9 W C -1.244 175.380 176.519 0.176 0.000 1.375 9 W CA 0.068 57.499 57.345 0.143 0.000 1.261 9 W CB 0.473 29.994 29.460 0.101 0.000 1.298 9 W HN 0.259 nan 8.180 nan 0.000 0.539 10 F N 8.190 127.993 119.950 -0.245 0.000 2.496 10 F HA 0.261 4.766 4.527 -0.037 0.000 0.341 10 F C 0.151 175.598 175.800 -0.588 0.000 1.134 10 F CA -1.719 56.151 58.000 -0.216 0.000 0.968 10 F CB 0.490 39.426 39.000 -0.106 0.000 1.205 10 F HN 0.487 nan 8.300 nan 0.000 0.436 11 N N 3.928 122.526 118.700 -0.170 0.000 2.716 11 N HA -0.221 4.497 4.740 -0.037 0.000 0.250 11 N C 1.090 176.166 175.510 -0.723 0.000 1.033 11 N CA 1.584 54.417 53.050 -0.360 0.000 0.727 11 N CB -1.055 37.323 38.487 -0.181 0.000 0.950 11 N HN 1.232 nan 8.380 nan 0.000 0.541 12 G N -1.596 106.159 108.800 -1.742 0.000 2.397 12 G HA2 -0.266 3.671 3.960 -0.037 0.000 0.211 12 G HA3 -0.266 3.671 3.960 -0.037 0.000 0.211 12 G C -0.175 174.239 174.900 -0.810 0.000 1.077 12 G CA 0.261 44.765 45.100 -0.993 0.000 0.649 12 G HN 0.432 nan 8.290 nan 0.000 0.511 13 E N 1.306 121.117 120.200 -0.649 0.000 2.250 13 E HA 0.626 4.953 4.350 -0.037 0.000 0.265 13 E C 0.288 176.723 176.600 -0.275 0.000 1.033 13 E CA -0.546 55.656 56.400 -0.330 0.000 0.888 13 E CB 0.895 30.472 29.700 -0.204 0.000 1.151 13 E HN 0.335 nan 8.360 nan 0.000 0.412 14 M N 1.470 121.027 119.600 -0.071 0.000 2.300 14 M HA 0.384 4.842 4.480 -0.037 0.000 0.348 14 M C -0.390 176.005 176.300 0.158 0.000 1.151 14 M CA -0.802 54.544 55.300 0.077 0.000 1.046 14 M CB 1.475 34.094 32.600 0.033 0.000 1.647 14 M HN 0.165 nan 8.290 nan 0.000 0.451 15 V N 2.665 122.759 119.914 0.299 0.000 2.864 15 V HA 0.443 4.541 4.120 -0.037 0.000 0.314 15 V C 0.214 176.555 176.094 0.411 0.000 1.073 15 V CA -0.996 61.488 62.300 0.306 0.000 0.956 15 V CB 2.507 34.472 31.823 0.237 0.000 1.023 15 V HN 0.794 nan 8.190 nan 0.000 0.435 16 R N 2.084 122.761 120.500 0.294 0.000 2.484 16 R HA -0.047 4.271 4.340 -0.037 0.000 0.293 16 R C 1.116 177.522 176.300 0.176 0.000 1.023 16 R CA 0.012 56.172 56.100 0.099 0.000 1.037 16 R CB 0.261 30.611 30.300 0.085 0.000 0.951 16 R HN 0.920 nan 8.270 nan 0.000 0.418 17 W N 4.284 125.542 121.300 -0.070 0.000 2.292 17 W HA -0.278 4.358 4.660 -0.038 0.000 0.304 17 W C 0.514 177.039 176.519 0.010 0.000 1.228 17 W CA 2.064 59.406 57.345 -0.004 0.000 1.241 17 W CB 0.137 29.577 29.460 -0.033 0.000 1.142 17 W HN 0.674 nan 8.180 nan 0.000 0.520 18 E N -0.353 120.064 120.200 0.362 0.000 2.418 18 E HA -0.138 4.190 4.350 -0.037 0.000 0.197 18 E C 1.299 177.981 176.600 0.138 0.000 1.026 18 E CA 1.252 57.805 56.400 0.255 0.000 0.862 18 E CB -0.473 29.321 29.700 0.157 0.000 0.799 18 E HN 0.137 nan 8.360 nan 0.000 0.518 19 D N 0.102 120.577 120.400 0.125 0.000 2.349 19 D HA 0.111 4.729 4.640 -0.037 0.000 0.214 19 D C 0.042 176.416 176.300 0.123 0.000 1.063 19 D CA 0.151 54.215 54.000 0.105 0.000 0.847 19 D CB 0.334 41.197 40.800 0.105 0.000 0.933 19 D HN 0.107 nan 8.370 nan 0.000 0.513 20 A N 1.451 124.327 122.820 0.093 0.000 3.037 20 A HA 0.151 4.448 4.320 -0.037 0.000 0.272 20 A C 0.462 178.102 177.584 0.094 0.000 1.723 20 A CA 0.009 52.130 52.037 0.140 0.000 1.413 20 A CB -0.373 18.565 19.000 -0.103 0.000 1.112 20 A HN -0.090 nan 8.150 nan 0.000 0.606 21 K N -0.031 120.484 120.400 0.192 0.000 2.166 21 K HA 0.721 5.019 4.320 -0.037 0.000 0.245 21 K C -1.029 175.713 176.600 0.236 0.000 0.967 21 K CA -0.664 55.703 56.287 0.134 0.000 0.863 21 K CB 2.369 34.922 32.500 0.089 0.000 1.107 21 K HN 0.220 nan 8.250 nan 0.000 0.436 22 V N 1.361 121.371 119.914 0.162 0.000 2.789 22 V HA 0.144 4.242 4.120 -0.037 0.000 0.311 22 V C -0.793 175.406 176.094 0.174 0.000 1.073 22 V CA -0.793 61.643 62.300 0.227 0.000 0.921 22 V CB 1.822 33.738 31.823 0.155 0.000 1.009 22 V HN 0.768 nan 8.190 nan 0.000 0.426 23 H N 2.192 121.328 119.070 0.110 0.000 2.757 23 H HA 0.176 4.710 4.556 -0.037 0.000 0.370 23 H C 0.824 176.192 175.328 0.067 0.000 1.172 23 H CA 0.978 57.069 56.048 0.072 0.000 1.426 23 H CB 1.500 31.301 29.762 0.064 0.000 1.438 23 H HN 0.320 nan 8.280 nan 0.000 0.612 24 V N 2.776 122.493 119.914 -0.328 0.000 2.667 24 V HA -0.158 3.940 4.120 -0.037 0.000 0.252 24 V C 1.322 177.501 176.094 0.142 0.000 1.065 24 V CA 1.350 63.580 62.300 -0.117 0.000 1.083 24 V CB -0.311 31.381 31.823 -0.219 0.000 0.692 24 V HN 0.727 nan 8.190 nan 0.000 0.468 25 M N 0.167 119.958 119.600 0.318 0.000 2.652 25 M HA 0.208 4.665 4.480 -0.037 0.000 0.226 25 M C 0.679 177.040 176.300 0.102 0.000 1.244 25 M CA 0.168 55.588 55.300 0.200 0.000 0.986 25 M CB -0.920 31.781 32.600 0.167 0.000 1.666 25 M HN 0.160 nan 8.290 nan 0.000 0.460 26 S N -0.315 115.494 115.700 0.182 0.000 2.565 26 S HA 0.081 4.528 4.470 -0.037 0.000 0.276 26 S C 1.184 175.872 174.600 0.148 0.000 1.326 26 S CA -0.350 57.964 58.200 0.189 0.000 1.045 26 S CB 1.183 64.538 63.200 0.258 0.000 0.918 26 S HN 0.476 nan 8.310 nan 0.000 0.505 27 H N 3.217 122.306 119.070 0.032 0.000 2.265 27 H HA -0.197 4.336 4.556 -0.037 0.000 0.293 27 H C 2.187 177.533 175.328 0.030 0.000 1.089 27 H CA 2.447 58.492 56.048 -0.005 0.000 1.244 27 H CB -0.390 29.407 29.762 0.059 0.000 1.355 27 H HN 0.778 nan 8.280 nan 0.000 0.485 28 A N 0.375 123.344 122.820 0.249 0.000 2.042 28 A HA -0.191 4.107 4.320 -0.037 0.000 0.222 28 A C 2.505 180.102 177.584 0.022 0.000 1.167 28 A CA 1.695 53.812 52.037 0.134 0.000 0.649 28 A CB -0.856 18.214 19.000 0.118 0.000 0.809 28 A HN 0.501 nan 8.150 nan 0.000 0.457 29 L N -2.088 119.143 121.223 0.014 0.000 2.072 29 L HA -0.152 4.166 4.340 -0.037 0.000 0.205 29 L C 2.585 179.358 176.870 -0.162 0.000 1.079 29 L CA 1.623 56.424 54.840 -0.064 0.000 0.752 29 L CB -0.527 41.504 42.059 -0.048 0.000 0.906 29 L HN 0.491 nan 8.230 nan 0.000 0.436 30 H N -1.792 117.069 119.070 -0.348 0.000 2.317 30 H HA -0.059 4.475 4.556 -0.037 0.000 0.304 30 H C 0.870 175.913 175.328 -0.475 0.000 1.067 30 H CA 1.335 57.061 56.048 -0.537 0.000 1.352 30 H CB -0.032 29.113 29.762 -1.028 0.000 1.398 30 H HN 0.194 nan 8.280 nan 0.000 0.510 31 Y N -0.344 119.962 120.300 0.011 0.000 2.571 31 Y HA 0.337 4.864 4.550 -0.039 0.000 0.275 31 Y C 1.573 177.488 175.900 0.025 0.000 1.179 31 Y CA -0.262 57.817 58.100 -0.034 0.000 1.242 31 Y CB -0.139 38.216 38.460 -0.174 0.000 1.126 31 Y HN 0.332 nan 8.280 nan 0.000 0.524 32 G N 1.012 109.882 108.800 0.118 0.000 2.269 32 G HA2 -0.340 3.597 3.960 -0.037 0.000 0.277 32 G HA3 -0.340 3.597 3.960 -0.037 0.000 0.277 32 G C 0.367 175.349 174.900 0.136 0.000 1.008 32 G CA 0.800 45.965 45.100 0.107 0.000 0.774 32 G HN 0.446 nan 8.290 nan 0.000 0.511 33 T N -0.966 113.702 114.554 0.191 0.000 3.176 33 T HA 0.625 4.953 4.350 -0.037 0.000 0.301 33 T C 0.226 174.936 174.700 0.018 0.000 1.115 33 T CA 0.363 62.575 62.100 0.188 0.000 1.027 33 T CB 0.917 69.972 68.868 0.311 0.000 1.063 33 T HN 1.653 nan 8.240 nan 0.000 0.669 34 S N 1.197 116.943 115.700 0.077 0.000 2.587 34 S HA 0.747 5.195 4.470 -0.037 0.000 0.269 34 S C -1.382 173.340 174.600 0.202 0.000 1.154 34 S CA -0.852 57.399 58.200 0.085 0.000 0.824 34 S CB 1.876 65.150 63.200 0.123 0.000 1.118 34 S HN 0.615 nan 8.310 nan 0.000 0.462 35 V N 2.207 122.261 119.914 0.234 0.000 3.007 35 V HA 0.973 5.070 4.120 -0.037 0.000 0.311 35 V C -1.614 174.639 176.094 0.265 0.000 1.120 35 V CA -0.631 61.813 62.300 0.241 0.000 0.980 35 V CB 1.925 33.910 31.823 0.270 0.000 1.033 35 V HN 1.315 nan 8.190 nan 0.000 0.429 36 F N 2.429 122.419 119.950 0.066 0.000 2.741 36 F HA 0.929 5.433 4.527 -0.040 0.000 0.313 36 F C -1.093 174.725 175.800 0.030 0.000 1.153 36 F CA -0.795 57.224 58.000 0.031 0.000 0.931 36 F CB 1.714 40.701 39.000 -0.021 0.000 1.335 36 F HN 0.522 nan 8.300 nan 0.000 0.460 37 E N -0.206 120.121 120.200 0.211 0.000 2.446 37 E HA 0.728 5.055 4.350 -0.037 0.000 0.276 37 E C -1.437 175.250 176.600 0.144 0.000 0.969 37 E CA -0.966 55.483 56.400 0.082 0.000 0.800 37 E CB 2.445 32.182 29.700 0.062 0.000 1.341 37 E HN 1.170 nan 8.360 nan 0.000 0.460 38 G N 1.394 110.212 108.800 0.029 0.000 2.626 38 G HA2 0.647 4.585 3.960 -0.037 0.000 0.304 38 G HA3 0.647 4.585 3.960 -0.037 0.000 0.304 38 G C -1.147 173.395 174.900 -0.597 0.000 1.385 38 G CA -0.466 44.482 45.100 -0.253 0.000 0.957 38 G HN 0.385 nan 8.290 nan 0.000 0.504 39 I N 1.775 121.809 120.570 -0.895 0.000 2.545 39 I HA 0.519 4.666 4.170 -0.037 0.000 0.292 39 I C -0.308 175.382 176.117 -0.711 0.000 1.040 39 I CA -1.084 59.716 61.300 -0.833 0.000 1.068 39 I CB 2.434 40.045 38.000 -0.648 0.000 1.251 39 I HN 0.111 nan 8.210 nan 0.000 0.424 40 R N 2.875 123.118 120.500 -0.429 0.000 2.407 40 R HA 0.467 4.784 4.340 -0.037 0.000 0.303 40 R C -1.186 174.969 176.300 -0.243 0.000 0.981 40 R CA -0.595 55.264 56.100 -0.401 0.000 0.905 40 R CB 1.730 31.791 30.300 -0.398 0.000 1.099 40 R HN 0.719 nan 8.270 nan 0.000 0.459 41 C N 5.458 124.574 119.300 -0.306 0.000 2.281 41 C HA 0.573 5.010 4.460 -0.037 0.000 0.325 41 C C -0.789 174.107 174.990 -0.156 0.000 1.282 41 C CA -0.564 58.379 59.018 -0.126 0.000 1.640 41 C CB -0.850 26.822 27.740 -0.112 0.000 2.288 41 C HN 0.674 nan 8.230 nan 0.000 0.507 42 Y N 2.753 123.024 120.300 -0.048 0.000 2.457 42 Y HA 0.439 4.966 4.550 -0.038 0.000 0.333 42 Y C 0.406 176.301 175.900 -0.009 0.000 1.119 42 Y CA -0.288 57.731 58.100 -0.135 0.000 1.143 42 Y CB 0.841 39.006 38.460 -0.491 0.000 1.230 42 Y HN 0.583 nan 8.280 nan 0.000 0.469 43 D N 0.998 121.495 120.400 0.162 0.000 2.232 43 D HA 0.365 4.982 4.640 -0.037 0.000 0.242 43 D C -0.465 175.953 176.300 0.198 0.000 1.093 43 D CA 0.024 54.113 54.000 0.149 0.000 0.845 43 D CB 1.042 41.903 40.800 0.102 0.000 1.124 43 D HN 0.616 nan 8.370 nan 0.000 0.467 44 S N 1.905 117.757 115.700 0.253 0.000 2.998 44 S HA 0.299 4.747 4.470 -0.037 0.000 0.307 44 S C 0.451 175.258 174.600 0.346 0.000 1.063 44 S CA -0.769 57.639 58.200 0.346 0.000 0.895 44 S CB 0.127 63.641 63.200 0.523 0.000 1.362 44 S HN 0.609 nan 8.310 nan 0.000 0.657 45 H N 0.353 119.497 119.070 0.123 0.000 3.262 45 H HA 0.544 5.078 4.556 -0.037 0.000 0.270 45 H C 0.345 175.716 175.328 0.072 0.000 1.431 45 H CA 0.069 56.166 56.048 0.081 0.000 1.237 45 H CB -0.746 29.053 29.762 0.062 0.000 1.443 45 H HN 0.820 nan 8.280 nan 0.000 0.609 46 K N -2.220 118.238 120.400 0.097 0.000 1.057 46 K HA -0.027 4.271 4.320 -0.037 0.000 0.072 46 K C 0.792 177.429 176.600 0.061 0.000 2.360 46 K CA 0.218 56.493 56.287 -0.020 0.000 0.953 46 K CB -1.013 31.360 32.500 -0.212 0.000 2.617 46 K HN 0.278 nan 8.250 nan 0.000 0.311 47 G N 2.133 111.027 108.800 0.157 0.000 2.661 47 G HA2 0.323 4.260 3.960 -0.037 0.000 0.272 47 G HA3 0.323 4.260 3.960 -0.037 0.000 0.272 47 G C -2.242 172.729 174.900 0.118 0.000 1.296 47 G CA -0.625 44.579 45.100 0.174 0.000 0.998 47 G HN 0.007 nan 8.290 nan 0.000 0.553 48 P HA 0.141 nan 4.420 nan 0.000 0.261 48 P C -0.531 176.853 177.300 0.140 0.000 1.165 48 P CA 0.238 63.406 63.100 0.113 0.000 0.759 48 P CB 0.734 32.478 31.700 0.073 0.000 0.772 49 V N 5.556 125.585 119.914 0.192 0.000 2.567 49 V HA 0.120 4.218 4.120 -0.037 0.000 0.298 49 V C -0.362 175.892 176.094 0.268 0.000 1.047 49 V CA -0.732 61.711 62.300 0.238 0.000 0.880 49 V CB 2.392 34.400 31.823 0.307 0.000 1.009 49 V HN 0.131 nan 8.190 nan 0.000 0.429 50 V N 6.504 126.519 119.914 0.169 0.000 2.508 50 V HA 0.221 4.319 4.120 -0.037 0.000 0.281 50 V C -0.003 176.258 176.094 0.278 0.000 1.041 50 V CA -0.031 62.320 62.300 0.085 0.000 1.016 50 V CB 0.874 32.580 31.823 -0.196 0.000 0.984 50 V HN 0.661 nan 8.190 nan 0.000 0.478 51 F N 6.020 126.078 119.950 0.180 0.000 2.410 51 F HA 0.444 4.948 4.527 -0.038 0.000 0.348 51 F C 1.223 177.143 175.800 0.200 0.000 1.106 51 F CA -1.029 57.127 58.000 0.259 0.000 1.163 51 F CB 0.200 39.443 39.000 0.404 0.000 1.129 51 F HN 0.576 nan 8.300 nan 0.000 0.516 52 R N 4.418 124.704 120.500 -0.357 0.000 3.184 52 R HA -0.321 3.997 4.340 -0.037 0.000 0.242 52 R C 1.195 177.565 176.300 0.116 0.000 0.907 52 R CA 1.126 57.066 56.100 -0.267 0.000 0.618 52 R CB -2.063 27.846 30.300 -0.653 0.000 1.016 52 R HN 0.923 nan 8.270 nan 0.000 0.469 53 H N 0.442 119.528 119.070 0.027 0.000 2.353 53 H HA -0.120 4.414 4.556 -0.038 0.000 0.300 53 H C 2.384 177.727 175.328 0.025 0.000 1.090 53 H CA 1.705 57.774 56.048 0.036 0.000 1.327 53 H CB 0.246 30.022 29.762 0.023 0.000 1.383 53 H HN 0.398 nan 8.280 nan 0.000 0.508 54 R N 0.398 120.929 120.500 0.051 0.000 2.073 54 R HA -0.124 4.194 4.340 -0.037 0.000 0.229 54 R C 2.023 178.300 176.300 -0.037 0.000 1.120 54 R CA 1.706 57.767 56.100 -0.065 0.000 0.967 54 R CB 0.155 30.418 30.300 -0.062 0.000 0.862 54 R HN 0.349 nan 8.270 nan 0.000 0.436 55 E N -0.704 119.476 120.200 -0.033 0.000 2.077 55 E HA -0.188 4.139 4.350 -0.037 0.000 0.193 55 E C 1.806 178.331 176.600 -0.125 0.000 0.989 55 E CA 1.676 58.015 56.400 -0.102 0.000 0.800 55 E CB -0.240 29.355 29.700 -0.176 0.000 0.746 55 E HN 0.513 nan 8.360 nan 0.000 0.452 56 H N -0.949 118.092 119.070 -0.048 0.000 2.423 56 H HA 0.019 4.552 4.556 -0.038 0.000 0.297 56 H C 1.607 176.925 175.328 -0.017 0.000 1.075 56 H CA 1.311 57.339 56.048 -0.033 0.000 1.342 56 H CB 0.159 29.910 29.762 -0.019 0.000 1.395 56 H HN 0.084 nan 8.280 nan 0.000 0.530 57 M N -0.326 119.327 119.600 0.088 0.000 2.388 57 M HA -0.073 4.385 4.480 -0.037 0.000 0.265 57 M C 2.055 178.356 176.300 0.001 0.000 1.088 57 M CA 0.860 56.181 55.300 0.035 0.000 1.134 57 M CB -0.298 32.278 32.600 -0.040 0.000 1.384 57 M HN 0.255 nan 8.290 nan 0.000 0.447 58 Q N 1.157 120.931 119.800 -0.045 0.000 2.020 58 Q HA -0.124 4.194 4.340 -0.037 0.000 0.202 58 Q C 2.059 178.068 176.000 0.016 0.000 0.982 58 Q CA 1.924 57.699 55.803 -0.046 0.000 0.838 58 Q CB -0.374 28.325 28.738 -0.066 0.000 0.899 58 Q HN 0.370 nan 8.270 nan 0.000 0.423 59 R N -0.499 119.985 120.500 -0.027 0.000 2.117 59 R HA -0.122 4.195 4.340 -0.037 0.000 0.243 59 R C 2.330 178.644 176.300 0.023 0.000 1.143 59 R CA 1.338 57.417 56.100 -0.036 0.000 0.968 59 R CB -0.477 29.759 30.300 -0.108 0.000 0.863 59 R HN 0.395 nan 8.270 nan 0.000 0.444 60 L N -0.099 121.165 121.223 0.069 0.000 2.042 60 L HA -0.257 4.060 4.340 -0.037 0.000 0.210 60 L C 2.064 179.016 176.870 0.136 0.000 1.076 60 L CA 1.877 56.778 54.840 0.103 0.000 0.749 60 L CB -0.407 41.740 42.059 0.148 0.000 0.893 60 L HN 0.384 nan 8.230 nan 0.000 0.432 61 H N -0.191 118.886 119.070 0.012 0.000 2.353 61 H HA -0.162 4.371 4.556 -0.038 0.000 0.300 61 H C 1.933 177.268 175.328 0.012 0.000 1.090 61 H CA 1.627 57.686 56.048 0.018 0.000 1.327 61 H CB -0.143 29.619 29.762 0.000 0.000 1.383 61 H HN 0.328 nan 8.280 nan 0.000 0.508 62 D N -0.438 120.017 120.400 0.092 0.000 2.123 62 D HA -0.128 4.489 4.640 -0.037 0.000 0.196 62 D C 2.221 178.527 176.300 0.009 0.000 0.992 62 D CA 1.399 55.412 54.000 0.022 0.000 0.833 62 D CB -0.371 40.419 40.800 -0.016 0.000 0.954 62 D HN 0.234 nan 8.370 nan 0.000 0.455 63 S N 0.132 115.850 115.700 0.031 0.000 2.399 63 S HA -0.110 4.337 4.470 -0.037 0.000 0.231 63 S C 1.995 176.669 174.600 0.124 0.000 1.022 63 S CA 1.097 59.342 58.200 0.075 0.000 0.983 63 S CB -0.066 63.176 63.200 0.071 0.000 0.803 63 S HN 0.389 nan 8.310 nan 0.000 0.480 64 A N 1.152 124.030 122.820 0.097 0.000 2.021 64 A HA 0.106 4.404 4.320 -0.037 0.000 0.216 64 A C 1.945 179.523 177.584 -0.011 0.000 1.163 64 A CA 0.909 53.020 52.037 0.122 0.000 0.676 64 A CB -0.291 18.811 19.000 0.170 0.000 0.818 64 A HN 0.416 nan 8.150 nan 0.000 0.453 65 K N 0.282 120.666 120.400 -0.025 0.000 2.009 65 K HA -0.124 4.174 4.320 -0.037 0.000 0.210 65 K C 1.685 178.225 176.600 -0.100 0.000 1.049 65 K CA 1.832 58.089 56.287 -0.050 0.000 0.929 65 K CB -0.369 32.112 32.500 -0.031 0.000 0.714 65 K HN 0.451 nan 8.250 nan 0.000 0.440 66 I N 0.131 120.631 120.570 -0.117 0.000 2.399 66 I HA -0.277 3.871 4.170 -0.037 0.000 0.254 66 I C 1.135 177.001 176.117 -0.418 0.000 1.146 66 I CA 1.388 62.538 61.300 -0.251 0.000 1.412 66 I CB -0.121 37.707 38.000 -0.286 0.000 1.076 66 I HN 0.242 nan 8.210 nan 0.000 0.432 67 Y N 0.011 120.088 120.300 -0.372 0.000 2.555 67 Y HA 0.292 4.819 4.550 -0.039 0.000 0.259 67 Y C 0.525 176.083 175.900 -0.571 0.000 1.179 67 Y CA -0.530 57.232 58.100 -0.564 0.000 1.230 67 Y CB 0.183 38.028 38.460 -1.026 0.000 1.146 67 Y HN -0.030 nan 8.280 nan 0.000 0.526 68 R N -0.778 119.589 120.500 -0.222 0.000 3.422 68 R HA -0.197 4.120 4.340 -0.037 0.000 0.267 68 R C -1.375 174.969 176.300 0.074 0.000 1.074 68 R CA 0.216 56.275 56.100 -0.068 0.000 0.718 68 R CB -2.484 27.806 30.300 -0.016 0.000 1.157 68 R HN 0.059 nan 8.270 nan 0.000 0.440 69 F N 1.777 121.795 119.950 0.113 0.000 2.404 69 F HA 0.319 4.823 4.527 -0.038 0.000 0.345 69 F C -1.268 174.507 175.800 -0.041 0.000 1.110 69 F CA -3.191 54.862 58.000 0.089 0.000 1.130 69 F CB 0.519 39.575 39.000 0.093 0.000 1.129 69 F HN -0.119 nan 8.300 nan 0.000 0.500 70 P HA 0.163 nan 4.420 nan 0.000 0.280 70 P C -0.751 176.491 177.300 -0.096 0.000 1.300 70 P CA -0.033 63.008 63.100 -0.097 0.000 0.785 70 P CB 1.235 32.778 31.700 -0.262 0.000 0.874 71 V N 3.964 123.825 119.914 -0.088 0.000 2.333 71 V HA 0.041 4.139 4.120 -0.037 0.000 0.274 71 V C 1.651 177.725 176.094 -0.033 0.000 1.028 71 V CA 0.234 62.480 62.300 -0.091 0.000 0.851 71 V CB 0.899 32.576 31.823 -0.243 0.000 1.000 71 V HN 0.513 nan 8.190 nan 0.000 0.456 72 S N 3.602 119.299 115.700 -0.006 0.000 2.368 72 S HA -0.121 4.327 4.470 -0.037 0.000 0.225 72 S C 0.821 175.467 174.600 0.078 0.000 1.030 72 S CA 0.914 59.129 58.200 0.025 0.000 0.999 72 S CB -0.107 63.108 63.200 0.025 0.000 0.844 72 S HN 0.833 nan 8.310 nan 0.000 0.459 73 Q N 2.145 122.017 119.800 0.121 0.000 2.327 73 Q HA 0.409 4.726 4.340 -0.037 0.000 0.254 73 Q C 0.476 176.586 176.000 0.183 0.000 0.952 73 Q CA -0.225 55.667 55.803 0.148 0.000 0.884 73 Q CB 0.599 29.437 28.738 0.166 0.000 1.224 73 Q HN 0.429 nan 8.270 nan 0.000 0.422 74 S N 1.166 116.922 115.700 0.094 0.000 2.640 74 S HA 0.282 4.729 4.470 -0.037 0.000 0.262 74 S C 1.063 175.609 174.600 -0.090 0.000 1.232 74 S CA -0.594 57.617 58.200 0.018 0.000 0.988 74 S CB 0.368 63.559 63.200 -0.017 0.000 1.034 74 S HN 0.610 nan 8.310 nan 0.000 0.569 75 I N 0.848 121.273 120.570 -0.241 0.000 2.286 75 I HA -0.137 4.011 4.170 -0.037 0.000 0.245 75 I C 1.884 177.887 176.117 -0.190 0.000 1.104 75 I CA 1.266 62.390 61.300 -0.294 0.000 1.397 75 I CB -0.499 37.293 38.000 -0.346 0.000 1.072 75 I HN 0.671 nan 8.210 nan 0.000 0.417 76 D N 0.823 121.138 120.400 -0.141 0.000 2.144 76 D HA -0.175 4.443 4.640 -0.037 0.000 0.200 76 D C 1.869 178.116 176.300 -0.088 0.000 0.978 76 D CA 1.140 55.071 54.000 -0.116 0.000 0.833 76 D CB -0.176 40.577 40.800 -0.079 0.000 0.961 76 D HN 0.466 nan 8.370 nan 0.000 0.470 77 E N 0.935 121.103 120.200 -0.053 0.000 2.058 77 E HA -0.156 4.171 4.350 -0.037 0.000 0.194 77 E C 2.492 179.034 176.600 -0.098 0.000 0.997 77 E CA 0.606 56.991 56.400 -0.024 0.000 0.801 77 E CB -0.162 29.562 29.700 0.040 0.000 0.746 77 E HN 0.247 nan 8.360 nan 0.000 0.450 78 L N 0.340 121.492 121.223 -0.119 0.000 2.012 78 L HA -0.247 4.070 4.340 -0.037 0.000 0.210 78 L C 2.670 179.434 176.870 -0.177 0.000 1.073 78 L CA 1.229 55.956 54.840 -0.188 0.000 0.748 78 L CB -0.382 41.618 42.059 -0.099 0.000 0.891 78 L HN 0.236 nan 8.230 nan 0.000 0.431 79 M N -1.170 118.327 119.600 -0.172 0.000 2.080 79 M HA -0.206 4.251 4.480 -0.037 0.000 0.260 79 M C 2.292 178.579 176.300 -0.021 0.000 1.068 79 M CA 1.492 56.688 55.300 -0.174 0.000 1.109 79 M CB -0.494 31.843 32.600 -0.438 0.000 1.342 79 M HN 0.167 nan 8.290 nan 0.000 0.405 80 E N 0.595 120.755 120.200 -0.067 0.000 2.085 80 E HA -0.142 4.185 4.350 -0.037 0.000 0.194 80 E C 2.066 178.623 176.600 -0.072 0.000 0.994 80 E CA 1.642 58.022 56.400 -0.032 0.000 0.801 80 E CB -0.241 29.448 29.700 -0.018 0.000 0.743 80 E HN 0.483 nan 8.360 nan 0.000 0.453 81 A N 0.376 123.076 122.820 -0.199 0.000 2.019 81 A HA -0.183 4.114 4.320 -0.037 0.000 0.219 81 A C 2.571 179.949 177.584 -0.343 0.000 1.164 81 A CA 1.513 53.295 52.037 -0.424 0.000 0.644 81 A CB -0.910 17.444 19.000 -1.077 0.000 0.805 81 A HN 0.471 nan 8.150 nan 0.000 0.449 82 C N -0.386 118.795 119.300 -0.199 0.000 2.486 82 C HA 0.043 4.481 4.460 -0.037 0.000 0.279 82 C C 2.740 177.686 174.990 -0.074 0.000 1.302 82 C CA 1.002 59.941 59.018 -0.132 0.000 1.720 82 C CB -1.138 26.569 27.740 -0.055 0.000 2.030 82 C HN 0.627 nan 8.230 nan 0.000 0.490 83 R N 0.692 121.188 120.500 -0.006 0.000 2.081 83 R HA -0.109 4.209 4.340 -0.037 0.000 0.235 83 R C 1.781 178.087 176.300 0.011 0.000 1.131 83 R CA 2.013 58.118 56.100 0.009 0.000 0.960 83 R CB -0.542 29.788 30.300 0.050 0.000 0.856 83 R HN 0.558 nan 8.270 nan 0.000 0.436 84 D N 0.240 120.646 120.400 0.009 0.000 2.149 84 D HA -0.125 4.492 4.640 -0.037 0.000 0.198 84 D C 1.882 178.221 176.300 0.064 0.000 0.990 84 D CA 0.856 54.883 54.000 0.044 0.000 0.839 84 D CB -0.167 40.681 40.800 0.081 0.000 0.948 84 D HN -0.027 nan 8.370 nan 0.000 0.460 85 V N 0.498 120.442 119.914 0.050 0.000 2.427 85 V HA -0.192 3.906 4.120 -0.037 0.000 0.248 85 V C 2.308 178.455 176.094 0.087 0.000 1.051 85 V CA 0.982 63.342 62.300 0.100 0.000 1.048 85 V CB -0.199 31.673 31.823 0.082 0.000 0.666 85 V HN 0.156 nan 8.190 nan 0.000 0.456 86 I N -0.782 119.809 120.570 0.035 0.000 2.142 86 I HA -0.238 3.910 4.170 -0.037 0.000 0.240 86 I C 2.675 178.828 176.117 0.060 0.000 1.078 86 I CA 1.678 62.997 61.300 0.032 0.000 1.343 86 I CB -0.419 37.577 38.000 -0.008 0.000 1.046 86 I HN 0.151 nan 8.210 nan 0.000 0.405 87 R N 0.701 121.234 120.500 0.054 0.000 2.082 87 R HA -0.251 4.066 4.340 -0.037 0.000 0.234 87 R C 2.303 178.649 176.300 0.076 0.000 1.136 87 R CA 1.903 58.037 56.100 0.058 0.000 0.935 87 R CB -0.364 29.965 30.300 0.047 0.000 0.842 87 R HN 0.161 nan 8.270 nan 0.000 0.430 88 K N 0.310 120.759 120.400 0.081 0.000 2.442 88 K HA -0.112 4.185 4.320 -0.037 0.000 0.200 88 K C 0.850 177.558 176.600 0.180 0.000 1.045 88 K CA 1.272 57.612 56.287 0.089 0.000 0.937 88 K CB 0.107 32.622 32.500 0.024 0.000 0.757 88 K HN 0.179 nan 8.250 nan 0.000 0.474 89 N N 0.574 119.381 118.700 0.178 0.000 2.205 89 N HA -0.049 4.669 4.740 -0.037 0.000 0.201 89 N C -0.548 175.036 175.510 0.124 0.000 1.128 89 N CA 0.115 53.279 53.050 0.190 0.000 0.867 89 N CB 0.422 39.025 38.487 0.193 0.000 0.996 89 N HN 0.174 nan 8.380 nan 0.000 0.503 90 N N 0.972 119.733 118.700 0.102 0.000 2.714 90 N HA -0.173 4.545 4.740 -0.037 0.000 0.253 90 N C -1.124 174.426 175.510 0.067 0.000 1.024 90 N CA 0.357 53.452 53.050 0.075 0.000 0.726 90 N CB -1.374 37.156 38.487 0.070 0.000 0.908 90 N HN 0.287 nan 8.380 nan 0.000 0.542 91 L N -0.832 120.431 121.223 0.067 0.000 2.387 91 L HA 0.552 4.870 4.340 -0.037 0.000 0.266 91 L C 1.809 178.707 176.870 0.047 0.000 1.059 91 L CA 0.149 55.024 54.840 0.059 0.000 0.801 91 L CB 1.459 43.554 42.059 0.059 0.000 1.223 91 L HN 0.477 nan 8.230 nan 0.000 0.456 92 T N -4.136 110.446 114.554 0.046 0.000 3.361 92 T HA 0.100 4.428 4.350 -0.037 0.000 0.241 92 T C 0.444 175.164 174.700 0.034 0.000 0.998 92 T CA 0.236 62.363 62.100 0.045 0.000 1.215 92 T CB 0.126 69.025 68.868 0.050 0.000 1.196 92 T HN 0.499 nan 8.240 nan 0.000 0.376 93 S N 1.384 117.108 115.700 0.039 0.000 2.433 93 S HA 0.866 5.314 4.470 -0.037 0.000 0.310 93 S C -0.314 174.316 174.600 0.050 0.000 1.097 93 S CA -0.443 57.767 58.200 0.017 0.000 1.103 93 S CB 1.217 64.431 63.200 0.023 0.000 0.992 93 S HN 1.029 nan 8.310 nan 0.000 0.469 94 A N 2.397 125.199 122.820 -0.029 0.000 2.524 94 A HA 0.814 5.111 4.320 -0.037 0.000 0.289 94 A C -1.950 175.496 177.584 -0.231 0.000 1.248 94 A CA -0.888 51.131 52.037 -0.030 0.000 0.712 94 A CB 0.945 19.912 19.000 -0.055 0.000 1.312 94 A HN 1.033 nan 8.150 nan 0.000 0.441 95 Y N 0.014 120.000 120.300 -0.524 0.000 2.350 95 Y HA 0.705 5.233 4.550 -0.037 0.000 0.338 95 Y C -1.118 174.307 175.900 -0.792 0.000 0.961 95 Y CA -0.810 56.785 58.100 -0.842 0.000 1.100 95 Y CB 1.229 38.944 38.460 -1.242 0.000 1.179 95 Y HN 0.524 nan 8.280 nan 0.000 0.454 96 I N 6.191 126.094 120.570 -1.111 0.000 2.404 96 I HA 0.485 4.633 4.170 -0.037 0.000 0.293 96 I C -0.674 175.029 176.117 -0.690 0.000 0.992 96 I CA -0.826 60.043 61.300 -0.718 0.000 1.149 96 I CB 1.637 39.344 38.000 -0.488 0.000 1.315 96 I HN 0.434 nan 8.210 nan 0.000 0.446 97 R N 7.498 127.801 120.500 -0.328 0.000 2.352 97 R HA 0.541 4.859 4.340 -0.037 0.000 0.304 97 R C -2.925 173.354 176.300 -0.036 0.000 1.104 97 R CA -2.339 53.689 56.100 -0.120 0.000 0.991 97 R CB 0.800 31.141 30.300 0.068 0.000 1.140 97 R HN 0.181 nan 8.270 nan 0.000 0.540 98 P HA 0.290 nan 4.420 nan 0.000 0.290 98 P C -1.251 176.121 177.300 0.120 0.000 1.276 98 P CA -0.525 62.595 63.100 0.034 0.000 0.808 98 P CB 1.230 32.938 31.700 0.013 0.000 0.966 99 L N 4.464 125.775 121.223 0.145 0.000 2.439 99 L HA 0.523 4.840 4.340 -0.037 0.000 0.270 99 L C -1.277 175.753 176.870 0.266 0.000 0.972 99 L CA -0.680 54.282 54.840 0.204 0.000 0.836 99 L CB 1.345 43.478 42.059 0.124 0.000 1.255 99 L HN 0.331 nan 8.230 nan 0.000 0.404 100 I N 5.619 126.333 120.570 0.239 0.000 2.354 100 I HA 0.428 4.576 4.170 -0.037 0.000 0.292 100 I C -0.780 175.452 176.117 0.192 0.000 0.989 100 I CA -0.605 60.794 61.300 0.165 0.000 1.188 100 I CB 1.447 39.508 38.000 0.101 0.000 1.342 100 I HN 0.440 nan 8.210 nan 0.000 0.457 101 F N 4.354 124.265 119.950 -0.066 0.000 2.613 101 F HA 0.645 5.150 4.527 -0.037 0.000 0.310 101 F C -1.017 174.701 175.800 -0.138 0.000 1.085 101 F CA -1.283 56.635 58.000 -0.136 0.000 0.945 101 F CB 0.638 39.601 39.000 -0.061 0.000 1.298 101 F HN -0.030 nan 8.300 nan 0.000 0.455 102 V N 3.403 123.274 119.914 -0.071 0.000 2.479 102 V HA 0.426 4.524 4.120 -0.037 0.000 0.281 102 V C 0.990 177.152 176.094 0.112 0.000 1.031 102 V CA 0.575 62.836 62.300 -0.065 0.000 1.038 102 V CB 0.095 31.805 31.823 -0.188 0.000 0.981 102 V HN 1.124 nan 8.190 nan 0.000 0.478 103 G N 2.915 111.714 108.800 -0.001 0.000 2.679 103 G HA2 0.023 3.960 3.960 -0.037 0.000 0.202 103 G HA3 0.023 3.960 3.960 -0.037 0.000 0.202 103 G C 0.425 175.409 174.900 0.140 0.000 1.566 103 G CA -0.097 45.059 45.100 0.095 0.000 1.074 103 G HN 0.672 nan 8.290 nan 0.000 0.564 104 D N -0.243 120.221 120.400 0.107 0.000 2.652 104 D HA 0.127 4.745 4.640 -0.037 0.000 0.247 104 D C 1.076 177.395 176.300 0.032 0.000 1.232 104 D CA -0.316 53.726 54.000 0.071 0.000 0.863 104 D CB -0.685 40.130 40.800 0.024 0.000 1.023 104 D HN -0.030 nan 8.370 nan 0.000 0.474 105 V N -0.138 119.798 119.914 0.035 0.000 3.503 105 V HA 0.293 4.391 4.120 -0.037 0.000 0.300 105 V C 1.873 177.982 176.094 0.025 0.000 1.099 105 V CA 0.068 62.368 62.300 -0.001 0.000 1.117 105 V CB 0.917 32.677 31.823 -0.105 0.000 1.122 105 V HN 0.375 nan 8.190 nan 0.000 0.476 106 G N 0.773 109.582 108.800 0.015 0.000 2.597 106 G HA2 0.039 3.977 3.960 -0.037 0.000 0.283 106 G HA3 0.039 3.977 3.960 -0.037 0.000 0.283 106 G C 0.400 175.362 174.900 0.103 0.000 1.319 106 G CA -0.239 44.885 45.100 0.039 0.000 1.054 106 G HN 0.591 nan 8.290 nan 0.000 0.583 107 M N 0.751 120.390 119.600 0.067 0.000 2.505 107 M HA 0.287 4.745 4.480 -0.037 0.000 0.230 107 M C 1.105 177.505 176.300 0.165 0.000 1.153 107 M CA -0.623 54.724 55.300 0.079 0.000 0.997 107 M CB -0.293 32.309 32.600 0.002 0.000 1.606 107 M HN 0.472 nan 8.290 nan 0.000 0.481 108 G N -1.169 107.715 108.800 0.140 0.000 2.420 108 G HA2 0.446 4.384 3.960 -0.037 0.000 0.284 108 G HA3 0.446 4.384 3.960 -0.037 0.000 0.284 108 G C 0.770 175.704 174.900 0.056 0.000 1.177 108 G CA -0.716 44.421 45.100 0.062 0.000 0.841 108 G HN 0.105 nan 8.290 nan 0.000 0.527 109 V N 2.059 121.870 119.914 -0.171 0.000 2.287 109 V HA -0.164 3.934 4.120 -0.037 0.000 0.248 109 V C 1.245 177.382 176.094 0.073 0.000 1.053 109 V CA 1.449 63.599 62.300 -0.251 0.000 1.027 109 V CB -0.849 30.763 31.823 -0.352 0.000 0.646 109 V HN 0.647 nan 8.190 nan 0.000 0.447 110 N N 2.150 120.857 118.700 0.012 0.000 2.402 110 N HA 0.206 4.923 4.740 -0.037 0.000 0.259 110 N C -2.529 172.928 175.510 -0.089 0.000 1.167 110 N CA -0.913 52.131 53.050 -0.009 0.000 0.949 110 N CB 0.271 38.754 38.487 -0.007 0.000 1.212 110 N HN 0.397 nan 8.380 nan 0.000 0.493 111 P HA 0.036 nan 4.420 nan 0.000 0.264 111 P C -2.487 174.577 177.300 -0.393 0.000 1.183 111 P CA -0.808 61.938 63.100 -0.590 0.000 0.763 111 P CB 0.040 30.893 31.700 -1.411 0.000 0.807 112 P HA -0.002 nan 4.420 nan 0.000 0.258 112 P C 0.094 177.451 177.300 0.095 0.000 1.187 112 P CA 0.641 63.718 63.100 -0.038 0.000 0.767 112 P CB -0.042 31.652 31.700 -0.011 0.000 0.770 113 A N 4.232 127.125 122.820 0.121 0.000 2.587 113 A HA 0.364 4.661 4.320 -0.037 0.000 0.235 113 A C 1.579 179.266 177.584 0.173 0.000 1.044 113 A CA 0.801 52.952 52.037 0.190 0.000 0.754 113 A CB -0.994 18.068 19.000 0.103 0.000 0.968 113 A HN 0.901 nan 8.150 nan 0.000 0.509 114 G N 0.638 109.532 108.800 0.155 0.000 2.132 114 G HA2 -0.209 3.729 3.960 -0.037 0.000 0.234 114 G HA3 -0.209 3.729 3.960 -0.037 0.000 0.234 114 G C 0.014 174.931 174.900 0.028 0.000 0.989 114 G CA 0.662 45.788 45.100 0.044 0.000 0.676 114 G HN 2.102 nan 8.290 nan 0.000 0.522 115 Y N 0.545 120.831 120.300 -0.023 0.000 2.289 115 Y HA 0.836 5.363 4.550 -0.038 0.000 0.332 115 Y C 0.488 176.362 175.900 -0.043 0.000 1.324 115 Y CA -1.094 56.981 58.100 -0.041 0.000 1.478 115 Y CB 0.699 39.125 38.460 -0.058 0.000 1.378 115 Y HN 0.217 nan 8.280 nan 0.000 0.558 116 S N -0.867 114.680 115.700 -0.255 0.000 2.651 116 S HA 0.547 4.995 4.470 -0.037 0.000 0.279 116 S C -0.646 173.832 174.600 -0.204 0.000 1.148 116 S CA -0.595 57.404 58.200 -0.335 0.000 0.837 116 S CB 1.543 64.628 63.200 -0.191 0.000 1.138 116 S HN 0.994 nan 8.310 nan 0.000 0.478 117 T N -0.474 113.950 114.554 -0.216 0.000 2.814 117 T HA 0.657 4.984 4.350 -0.037 0.000 0.284 117 T C -1.199 173.349 174.700 -0.254 0.000 0.998 117 T CA -0.579 61.386 62.100 -0.224 0.000 0.935 117 T CB 0.203 68.961 68.868 -0.184 0.000 1.167 117 T HN 0.415 nan 8.240 nan 0.000 0.545 118 D N -0.185 119.947 120.400 -0.446 0.000 2.787 118 D HA 0.600 5.217 4.640 -0.037 0.000 0.246 118 D C -0.795 175.336 176.300 -0.282 0.000 1.150 118 D CA -0.383 53.388 54.000 -0.383 0.000 0.864 118 D CB 2.001 42.405 40.800 -0.661 0.000 1.481 118 D HN 0.470 nan 8.370 nan 0.000 0.509 119 V N 1.985 121.943 119.914 0.075 0.000 2.881 119 V HA 0.661 4.758 4.120 -0.037 0.000 0.316 119 V C 0.005 176.313 176.094 0.357 0.000 1.070 119 V CA -0.742 61.703 62.300 0.243 0.000 0.976 119 V CB 2.197 34.223 31.823 0.339 0.000 1.038 119 V HN 0.481 nan 8.190 nan 0.000 0.446 120 I N 2.652 123.417 120.570 0.325 0.000 2.710 120 I HA 0.453 4.600 4.170 -0.037 0.000 0.290 120 I C -1.514 174.727 176.117 0.206 0.000 1.318 120 I CA -0.128 61.301 61.300 0.215 0.000 1.045 120 I CB 2.077 40.015 38.000 -0.104 0.000 1.307 120 I HN 0.478 nan 8.210 nan 0.000 0.424 121 I N 5.841 126.568 120.570 0.262 0.000 2.465 121 I HA 0.769 4.916 4.170 -0.037 0.000 0.291 121 I C -0.294 175.879 176.117 0.095 0.000 1.014 121 I CA -0.499 60.853 61.300 0.087 0.000 1.093 121 I CB 1.950 39.923 38.000 -0.045 0.000 1.267 121 I HN 0.556 nan 8.210 nan 0.000 0.431 122 A N 4.702 127.544 122.820 0.038 0.000 2.435 122 A HA 0.970 5.268 4.320 -0.037 0.000 0.304 122 A C -1.107 176.516 177.584 0.064 0.000 1.064 122 A CA -0.546 51.551 52.037 0.099 0.000 0.727 122 A CB 1.889 20.923 19.000 0.058 0.000 1.284 122 A HN 0.817 nan 8.150 nan 0.000 0.415 123 A N 0.886 123.802 122.820 0.160 0.000 2.435 123 A HA 0.985 5.283 4.320 -0.037 0.000 0.304 123 A C -0.923 176.799 177.584 0.230 0.000 1.064 123 A CA -0.534 51.501 52.037 -0.003 0.000 0.727 123 A CB 0.868 19.860 19.000 -0.013 0.000 1.284 123 A HN 1.889 nan 8.150 nan 0.000 0.415 124 F N -0.712 119.363 119.950 0.208 0.000 2.668 124 F HA 0.806 5.310 4.527 -0.039 0.000 0.309 124 F C -3.065 172.859 175.800 0.206 0.000 1.117 124 F CA -2.920 55.200 58.000 0.200 0.000 0.951 124 F CB 1.053 40.190 39.000 0.229 0.000 1.323 124 F HN 0.318 nan 8.300 nan 0.000 0.451 125 P HA 0.063 nan 4.420 nan 0.000 0.272 125 P C -0.994 176.618 177.300 0.520 0.000 1.223 125 P CA 0.164 63.464 63.100 0.332 0.000 0.784 125 P CB 1.442 33.260 31.700 0.196 0.000 0.923 138 G N 0.044 108.883 108.800 0.066 0.000 2.679 138 G HA2 0.415 4.352 3.960 -0.037 0.000 0.202 138 G HA3 0.415 4.352 3.960 -0.037 0.000 0.202 138 G C 0.499 175.450 174.900 0.085 0.000 1.566 138 G CA 0.527 45.678 45.100 0.085 0.000 1.074 138 G HN 0.700 nan 8.290 nan 0.000 0.564 139 I N -4.531 116.101 120.570 0.103 0.000 4.620 139 I HA 0.329 4.477 4.170 -0.037 0.000 0.347 139 I C -1.069 175.125 176.117 0.128 0.000 1.302 139 I CA -0.244 61.118 61.300 0.104 0.000 1.277 139 I CB 0.609 38.672 38.000 0.105 0.000 1.566 139 I HN 0.186 nan 8.210 nan 0.000 0.547 140 D N 2.271 122.757 120.400 0.144 0.000 4.669 140 D HA -0.031 4.587 4.640 -0.037 0.000 0.240 140 D C -0.053 176.403 176.300 0.260 0.000 1.111 140 D CA 1.086 55.210 54.000 0.206 0.000 1.179 140 D CB -0.775 40.149 40.800 0.207 0.000 0.750 140 D HN 0.618 nan 8.370 nan 0.000 0.360 141 A N 2.022 124.954 122.820 0.187 0.000 2.282 141 A HA 0.901 5.199 4.320 -0.037 0.000 0.324 141 A C 0.228 177.757 177.584 -0.091 0.000 1.119 141 A CA -0.660 51.431 52.037 0.090 0.000 0.880 141 A CB 1.580 20.613 19.000 0.055 0.000 1.294 141 A HN 0.583 nan 8.150 nan 0.000 0.493 142 M N 0.591 120.011 119.600 -0.301 0.000 2.386 142 M HA 0.602 5.059 4.480 -0.037 0.000 0.293 142 M C -1.821 174.340 176.300 -0.232 0.000 1.120 142 M CA -0.539 54.426 55.300 -0.559 0.000 0.909 142 M CB 1.930 33.854 32.600 -1.126 0.000 1.661 142 M HN 0.342 nan 8.290 nan 0.000 0.452 143 V N 3.248 123.080 119.914 -0.137 0.000 2.508 143 V HA 0.262 4.359 4.120 -0.037 0.000 0.281 143 V C 0.440 176.503 176.094 -0.050 0.000 1.041 143 V CA -0.158 62.102 62.300 -0.067 0.000 1.016 143 V CB 1.023 32.826 31.823 -0.033 0.000 0.984 143 V HN 0.950 nan 8.190 nan 0.000 0.478 144 S N 3.122 118.811 115.700 -0.017 0.000 2.617 144 S HA 0.184 4.632 4.470 -0.037 0.000 0.269 144 S C 1.378 176.000 174.600 0.038 0.000 1.292 144 S CA 0.032 58.250 58.200 0.030 0.000 1.010 144 S CB 1.265 64.514 63.200 0.081 0.000 0.944 144 S HN 1.048 nan 8.310 nan 0.000 0.536 145 S N 2.151 117.872 115.700 0.036 0.000 2.558 145 S HA 0.167 4.614 4.470 -0.037 0.000 0.217 145 S C -0.072 174.456 174.600 -0.120 0.000 0.975 145 S CA -0.565 57.586 58.200 -0.083 0.000 0.912 145 S CB -0.221 62.873 63.200 -0.177 0.000 0.776 145 S HN 0.655 nan 8.310 nan 0.000 0.526 146 W N 1.846 123.134 121.300 -0.020 0.000 2.509 146 W HA 0.582 5.250 4.660 0.013 0.000 0.351 146 W C 0.071 176.575 176.519 -0.024 0.000 1.107 146 W CA -1.024 56.310 57.345 -0.019 0.000 1.264 146 W CB 0.709 30.157 29.460 -0.021 0.000 1.312 146 W HN 0.064 nan 8.180 nan 0.000 0.608 147 N N 0.792 119.653 118.700 0.269 0.000 2.384 147 N HA 0.471 5.189 4.740 -0.037 0.000 0.301 147 N C -0.572 175.001 175.510 0.105 0.000 1.133 147 N CA -1.082 52.048 53.050 0.134 0.000 0.853 147 N CB 1.441 39.984 38.487 0.094 0.000 1.241 147 N HN 0.167 nan 8.380 nan 0.000 0.502 148 R N 0.875 121.411 120.500 0.060 0.000 2.582 148 R HA 0.377 4.695 4.340 -0.037 0.000 0.271 148 R C 0.037 176.360 176.300 0.039 0.000 1.078 148 R CA -0.556 55.564 56.100 0.034 0.000 1.127 148 R CB 0.579 30.891 30.300 0.020 0.000 1.038 148 R HN 0.612 nan 8.270 nan 0.000 0.500 149 A N 1.560 124.397 122.820 0.027 0.000 2.624 149 A HA 0.168 4.466 4.320 -0.037 0.000 0.231 149 A C 0.205 177.812 177.584 0.038 0.000 1.034 149 A CA 0.576 52.633 52.037 0.034 0.000 0.754 149 A CB -0.018 19.000 19.000 0.030 0.000 0.953 149 A HN 0.774 nan 8.150 nan 0.000 0.509 150 A N 3.787 126.630 122.820 0.039 0.000 2.286 150 A HA 0.629 4.926 4.320 -0.037 0.000 0.286 150 A C -0.907 176.697 177.584 0.033 0.000 1.097 150 A CA -1.271 50.788 52.037 0.037 0.000 0.821 150 A CB -0.195 18.825 19.000 0.034 0.000 1.076 150 A HN 0.618 nan 8.150 nan 0.000 0.490 151 P HA -0.205 nan 4.420 nan 0.000 0.222 151 P C 0.567 177.877 177.300 0.016 0.000 1.157 151 P CA 2.275 65.390 63.100 0.026 0.000 0.905 151 P CB 0.133 31.848 31.700 0.026 0.000 0.792 152 N N -2.560 116.149 118.700 0.014 0.000 2.598 152 N HA 0.054 4.772 4.740 -0.037 0.000 0.309 152 N C 0.524 176.038 175.510 0.007 0.000 1.645 152 N CA 0.084 53.136 53.050 0.003 0.000 0.936 152 N CB -0.161 38.326 38.487 0.001 0.000 1.323 152 N HN -0.003 nan 8.380 nan 0.000 0.497 153 T N -2.509 112.055 114.554 0.017 0.000 3.156 153 T HA 0.363 4.691 4.350 -0.037 0.000 0.236 153 T C 0.434 175.157 174.700 0.039 0.000 0.978 153 T CA 0.235 62.351 62.100 0.027 0.000 1.240 153 T CB 0.272 69.162 68.868 0.035 0.000 0.951 153 T HN 0.060 nan 8.240 nan 0.000 0.420 154 I N 3.644 124.245 120.570 0.052 0.000 2.503 154 I HA 0.344 4.492 4.170 -0.037 0.000 0.282 154 I C -2.502 173.661 176.117 0.077 0.000 1.059 154 I CA -2.671 58.686 61.300 0.095 0.000 1.081 154 I CB 2.362 40.429 38.000 0.111 0.000 1.210 154 I HN 0.153 nan 8.210 nan 0.000 0.450 155 P HA -0.052 nan 4.420 nan 0.000 0.253 155 P C 0.770 178.101 177.300 0.051 0.000 1.159 155 P CA 0.287 63.386 63.100 -0.003 0.000 0.779 155 P CB 0.347 31.975 31.700 -0.121 0.000 0.745 156 T N -0.205 114.368 114.554 0.032 0.000 3.081 156 T HA 0.111 4.438 4.350 -0.037 0.000 0.255 156 T C 1.594 176.298 174.700 0.007 0.000 1.113 156 T CA 0.596 62.717 62.100 0.036 0.000 1.082 156 T CB -0.156 68.732 68.868 0.033 0.000 0.939 156 T HN 0.316 nan 8.240 nan 0.000 0.506 157 A N 0.987 123.790 122.820 -0.028 0.000 2.206 157 A HA 0.685 4.983 4.320 -0.037 0.000 0.211 157 A C 1.396 178.938 177.584 -0.069 0.000 1.158 157 A CA 0.308 52.288 52.037 -0.095 0.000 0.761 157 A CB -0.585 18.338 19.000 -0.128 0.000 0.801 157 A HN 0.747 nan 8.150 nan 0.000 0.473 158 A N -0.034 122.789 122.820 0.005 0.000 2.292 158 A HA 0.554 4.852 4.320 -0.037 0.000 0.319 158 A C 0.180 177.795 177.584 0.051 0.000 1.206 158 A CA -0.569 51.502 52.037 0.058 0.000 0.835 158 A CB 0.299 19.424 19.000 0.208 0.000 1.164 158 A HN 0.233 nan 8.150 nan 0.000 0.505 159 K N 2.323 122.700 120.400 -0.039 0.000 2.187 159 K HA 0.449 4.746 4.320 -0.037 0.000 0.242 159 K C 0.103 176.614 176.600 -0.148 0.000 1.179 159 K CA 0.009 56.204 56.287 -0.154 0.000 1.097 159 K CB -0.197 32.074 32.500 -0.381 0.000 1.634 159 K HN 0.786 nan 8.250 nan 0.000 0.335 160 A N 1.579 124.457 122.820 0.096 0.000 2.281 160 A HA 0.579 4.877 4.320 -0.037 0.000 0.329 160 A C 1.173 178.950 177.584 0.322 0.000 1.122 160 A CA -0.304 51.830 52.037 0.163 0.000 0.850 160 A CB 0.898 19.951 19.000 0.089 0.000 1.207 160 A HN 0.676 nan 8.150 nan 0.000 0.495 161 G N 0.929 109.909 108.800 0.300 0.000 2.806 161 G HA2 -0.036 3.901 3.960 -0.037 0.000 0.214 161 G HA3 -0.036 3.901 3.960 -0.037 0.000 0.214 161 G C 1.570 176.640 174.900 0.282 0.000 1.331 161 G CA 1.538 46.807 45.100 0.281 0.000 0.807 161 G HN 1.577 nan 8.290 nan 0.000 0.644 162 G N 1.186 110.091 108.800 0.175 0.000 2.661 162 G HA2 -0.387 3.551 3.960 -0.037 0.000 0.224 162 G HA3 -0.387 3.551 3.960 -0.037 0.000 0.224 162 G C 1.675 176.671 174.900 0.159 0.000 1.114 162 G CA 1.611 46.797 45.100 0.143 0.000 0.751 162 G HN 0.475 nan 8.290 nan 0.000 0.609 163 N N -0.084 118.740 118.700 0.206 0.000 2.334 163 N HA -0.120 4.597 4.740 -0.037 0.000 0.187 163 N C 1.555 177.061 175.510 -0.007 0.000 1.016 163 N CA 0.861 53.981 53.050 0.117 0.000 0.879 163 N CB -0.479 38.097 38.487 0.148 0.000 0.965 163 N HN 0.476 nan 8.380 nan 0.000 0.438 164 Y N 0.986 121.336 120.300 0.083 0.000 2.569 164 Y HA 0.038 4.570 4.550 -0.030 0.000 0.293 164 Y C 1.987 177.883 175.900 -0.006 0.000 1.144 164 Y CA 0.240 58.373 58.100 0.056 0.000 1.321 164 Y CB -0.441 38.066 38.460 0.078 0.000 0.982 164 Y HN 0.071 nan 8.280 nan 0.000 0.558 165 L N -1.424 119.788 121.223 -0.018 0.000 2.131 165 L HA -0.252 4.066 4.340 -0.037 0.000 0.210 165 L C 2.640 179.398 176.870 -0.188 0.000 1.092 165 L CA 1.661 56.449 54.840 -0.087 0.000 0.759 165 L CB -0.665 41.346 42.059 -0.080 0.000 0.903 165 L HN 0.187 nan 8.230 nan 0.000 0.435 166 S N -0.721 114.857 115.700 -0.205 0.000 2.383 166 S HA -0.152 4.296 4.470 -0.037 0.000 0.227 166 S C 2.160 176.603 174.600 -0.262 0.000 1.026 166 S CA 1.611 59.663 58.200 -0.246 0.000 0.981 166 S CB -0.069 63.023 63.200 -0.180 0.000 0.818 166 S HN 0.397 nan 8.310 nan 0.000 0.472 167 S N 1.484 116.988 115.700 -0.327 0.000 2.402 167 S HA 0.080 4.528 4.470 -0.037 0.000 0.229 167 S C 1.707 176.227 174.600 -0.134 0.000 1.021 167 S CA 0.828 58.875 58.200 -0.255 0.000 0.974 167 S CB -0.454 62.511 63.200 -0.391 0.000 0.800 167 S HN 0.476 nan 8.310 nan 0.000 0.484 168 L N 1.323 122.470 121.223 -0.127 0.000 1.976 168 L HA -0.102 4.215 4.340 -0.037 0.000 0.209 168 L C 2.138 178.911 176.870 -0.162 0.000 1.071 168 L CA 1.541 56.323 54.840 -0.095 0.000 0.746 168 L CB -0.610 41.395 42.059 -0.091 0.000 0.890 168 L HN 0.341 nan 8.230 nan 0.000 0.432 169 L N -0.858 120.185 121.223 -0.300 0.000 1.990 169 L HA -0.290 4.027 4.340 -0.037 0.000 0.213 169 L C 2.494 179.194 176.870 -0.282 0.000 1.072 169 L CA 1.351 55.896 54.840 -0.491 0.000 0.755 169 L CB -0.778 40.636 42.059 -1.074 0.000 0.889 169 L HN 0.130 nan 8.230 nan 0.000 0.432 170 V N -0.024 119.776 119.914 -0.190 0.000 2.490 170 V HA -0.186 3.912 4.120 -0.037 0.000 0.250 170 V C 2.473 178.558 176.094 -0.014 0.000 1.061 170 V CA 1.882 64.165 62.300 -0.028 0.000 1.064 170 V CB -1.052 30.760 31.823 -0.018 0.000 0.670 170 V HN 0.598 nan 8.190 nan 0.000 0.461 171 G N -0.048 108.730 108.800 -0.036 0.000 2.395 171 G HA2 -0.157 3.781 3.960 -0.037 0.000 0.214 171 G HA3 -0.157 3.781 3.960 -0.037 0.000 0.214 171 G C 1.782 176.681 174.900 -0.001 0.000 1.177 171 G CA 0.953 46.050 45.100 -0.004 0.000 0.794 171 G HN 0.580 nan 8.290 nan 0.000 0.532 172 S N 0.724 116.413 115.700 -0.018 0.000 2.355 172 S HA -0.080 4.367 4.470 -0.037 0.000 0.222 172 S C 1.934 176.519 174.600 -0.024 0.000 1.031 172 S CA 1.274 59.468 58.200 -0.010 0.000 0.993 172 S CB -0.420 62.773 63.200 -0.013 0.000 0.859 172 S HN 0.539 nan 8.310 nan 0.000 0.453 173 E N 1.716 121.900 120.200 -0.027 0.000 2.086 173 E HA -0.284 4.044 4.350 -0.037 0.000 0.205 173 E C 2.211 178.694 176.600 -0.195 0.000 1.027 173 E CA 1.441 57.775 56.400 -0.110 0.000 0.830 173 E CB -0.370 29.337 29.700 0.012 0.000 0.751 173 E HN 0.568 nan 8.360 nan 0.000 0.456 174 A N 0.932 123.719 122.820 -0.056 0.000 1.902 174 A HA -0.184 4.114 4.320 -0.037 0.000 0.217 174 A C 2.145 179.807 177.584 0.130 0.000 1.181 174 A CA 1.422 53.484 52.037 0.043 0.000 0.623 174 A CB -0.440 18.597 19.000 0.060 0.000 0.818 174 A HN 0.169 nan 8.150 nan 0.000 0.443 175 R N -0.951 119.589 120.500 0.066 0.000 2.073 175 R HA -0.074 4.244 4.340 -0.037 0.000 0.234 175 R C 2.427 178.765 176.300 0.064 0.000 1.134 175 R CA 1.451 57.592 56.100 0.069 0.000 0.952 175 R CB -0.318 30.006 30.300 0.041 0.000 0.850 175 R HN 0.454 nan 8.270 nan 0.000 0.433 176 R N -0.423 120.091 120.500 0.024 0.000 2.170 176 R HA -0.153 4.165 4.340 -0.037 0.000 0.242 176 R C 0.705 177.129 176.300 0.208 0.000 1.145 176 R CA 1.401 57.539 56.100 0.063 0.000 0.984 176 R CB -0.108 30.198 30.300 0.009 0.000 0.869 176 R HN 0.529 nan 8.270 nan 0.000 0.455 177 H N -2.003 117.147 119.070 0.134 0.000 2.512 177 H HA 0.199 4.715 4.556 -0.067 0.000 0.276 177 H C 0.543 175.854 175.328 -0.027 0.000 1.126 177 H CA -0.095 56.024 56.048 0.118 0.000 1.060 177 H CB 1.234 31.159 29.762 0.272 0.000 1.646 177 H HN 0.370 nan 8.280 nan 0.000 0.571 178 G N 0.629 109.462 108.800 0.055 0.000 2.160 178 G HA2 -0.303 3.634 3.960 -0.037 0.000 0.244 178 G HA3 -0.303 3.634 3.960 -0.037 0.000 0.244 178 G C -0.610 174.113 174.900 -0.295 0.000 1.022 178 G CA -0.045 44.974 45.100 -0.135 0.000 0.741 178 G HN 0.366 nan 8.290 nan 0.000 0.508 179 Y N -1.624 118.716 120.300 0.068 0.000 2.650 179 Y HA 0.600 5.143 4.550 -0.012 0.000 0.331 179 Y C 1.393 177.322 175.900 0.048 0.000 1.082 179 Y CA -0.776 57.361 58.100 0.061 0.000 1.171 179 Y CB 1.248 39.749 38.460 0.067 0.000 1.326 179 Y HN 0.018 nan 8.280 nan 0.000 0.513 180 Q N -0.045 119.899 119.800 0.240 0.000 2.247 180 Q HA 0.202 4.519 4.340 -0.037 0.000 0.211 180 Q C -0.765 175.315 176.000 0.134 0.000 0.861 180 Q CA 0.199 56.090 55.803 0.147 0.000 0.949 180 Q CB 0.954 29.760 28.738 0.114 0.000 1.115 180 Q HN 0.419 nan 8.270 nan 0.000 0.507 181 E N -1.196 119.091 120.200 0.145 0.000 2.388 181 E HA 0.512 4.839 4.350 -0.037 0.000 0.282 181 E C -1.433 175.197 176.600 0.050 0.000 1.026 181 E CA -0.338 56.118 56.400 0.093 0.000 0.820 181 E CB 1.382 31.138 29.700 0.093 0.000 1.226 181 E HN 0.085 nan 8.360 nan 0.000 0.432 182 G N 2.778 111.592 108.800 0.023 0.000 2.372 182 G HA2 0.632 4.570 3.960 -0.037 0.000 0.323 182 G HA3 0.632 4.570 3.960 -0.037 0.000 0.323 182 G C -0.527 174.370 174.900 -0.004 0.000 1.152 182 G CA -0.526 44.563 45.100 -0.018 0.000 0.906 182 G HN 0.435 nan 8.290 nan 0.000 0.460 183 I N 1.813 122.371 120.570 -0.020 0.000 2.353 183 I HA 0.474 4.622 4.170 -0.037 0.000 0.293 183 I C 0.742 176.855 176.117 -0.007 0.000 0.992 183 I CA -0.513 60.780 61.300 -0.012 0.000 1.268 183 I CB 1.837 39.821 38.000 -0.027 0.000 1.387 183 I HN 0.516 nan 8.210 nan 0.000 0.478 184 A N 7.342 130.165 122.820 0.004 0.000 2.306 184 A HA 0.820 5.118 4.320 -0.037 0.000 0.330 184 A C -0.576 177.014 177.584 0.011 0.000 1.146 184 A CA -0.553 51.495 52.037 0.019 0.000 0.827 184 A CB 0.875 19.892 19.000 0.028 0.000 1.178 184 A HN 0.673 nan 8.150 nan 0.000 0.490 185 L N 1.053 122.287 121.223 0.018 0.000 2.334 185 L HA 0.388 4.706 4.340 -0.037 0.000 0.270 185 L C -0.125 176.763 176.870 0.029 0.000 1.018 185 L CA -1.075 53.773 54.840 0.014 0.000 0.811 185 L CB 1.595 43.650 42.059 -0.008 0.000 1.271 185 L HN 0.915 nan 8.230 nan 0.000 0.443 186 D N 0.028 120.453 120.400 0.042 0.000 2.451 186 D HA 0.080 4.697 4.640 -0.037 0.000 0.259 186 D C 1.046 177.361 176.300 0.025 0.000 1.201 186 D CA -0.577 53.452 54.000 0.048 0.000 1.028 186 D CB 0.770 41.615 40.800 0.076 0.000 1.095 186 D HN 0.304 nan 8.370 nan 0.000 0.539 187 V N -2.299 117.632 119.914 0.028 0.000 3.140 187 V HA -0.149 3.949 4.120 -0.037 0.000 0.269 187 V C 0.808 176.884 176.094 -0.030 0.000 1.149 187 V CA 1.163 63.468 62.300 0.007 0.000 1.162 187 V CB -0.988 30.847 31.823 0.020 0.000 0.756 187 V HN 0.419 nan 8.190 nan 0.000 0.523 188 N N 0.831 119.506 118.700 -0.042 0.000 2.236 188 N HA 0.220 4.938 4.740 -0.037 0.000 0.196 188 N C 1.531 176.807 175.510 -0.389 0.000 1.114 188 N CA 0.934 53.888 53.050 -0.160 0.000 0.859 188 N CB 1.056 39.516 38.487 -0.045 0.000 0.982 188 N HN 0.780 nan 8.380 nan 0.000 0.493 189 G N 0.606 109.259 108.800 -0.245 0.000 2.136 189 G HA2 -0.265 3.672 3.960 -0.037 0.000 0.242 189 G HA3 -0.265 3.672 3.960 -0.037 0.000 0.242 189 G C -0.563 174.171 174.900 -0.276 0.000 0.989 189 G CA 0.012 44.955 45.100 -0.262 0.000 0.682 189 G HN 0.278 nan 8.290 nan 0.000 0.522 190 Y N -0.462 119.813 120.300 -0.041 0.000 2.496 190 Y HA 0.680 5.211 4.550 -0.032 0.000 0.331 190 Y C 1.329 177.193 175.900 -0.061 0.000 1.140 190 Y CA -1.633 56.434 58.100 -0.056 0.000 1.166 190 Y CB 0.825 39.254 38.460 -0.053 0.000 1.249 190 Y HN 0.123 nan 8.280 nan 0.000 0.479 191 I N 1.238 121.867 120.570 0.098 0.000 2.683 191 I HA -0.061 4.087 4.170 -0.037 0.000 0.286 191 I C 0.958 177.079 176.117 0.006 0.000 1.175 191 I CA 0.573 61.879 61.300 0.009 0.000 1.429 191 I CB 0.962 38.934 38.000 -0.047 0.000 1.371 191 I HN 0.734 nan 8.210 nan 0.000 0.569 192 S N 4.987 120.687 115.700 0.001 0.000 2.612 192 S HA 0.179 4.627 4.470 -0.037 0.000 0.193 192 S C 0.152 174.739 174.600 -0.021 0.000 0.898 192 S CA 0.379 58.579 58.200 -0.000 0.000 0.872 192 S CB 0.327 63.537 63.200 0.016 0.000 0.843 192 S HN 0.844 nan 8.310 nan 0.000 0.611 193 E N -1.369 118.824 120.200 -0.013 0.000 2.429 193 E HA 0.506 4.833 4.350 -0.037 0.000 0.277 193 E C 0.039 176.641 176.600 0.003 0.000 1.130 193 E CA -0.774 55.619 56.400 -0.013 0.000 0.875 193 E CB 0.120 29.821 29.700 0.002 0.000 1.443 193 E HN 0.408 nan 8.360 nan 0.000 0.444 194 G N -0.284 108.529 108.800 0.021 0.000 2.525 194 G HA2 0.343 4.281 3.960 -0.037 0.000 0.276 194 G HA3 0.343 4.281 3.960 -0.037 0.000 0.276 194 G C 0.904 175.821 174.900 0.028 0.000 1.388 194 G CA -0.029 45.089 45.100 0.031 0.000 1.050 194 G HN 0.686 nan 8.290 nan 0.000 0.520 195 A N -1.434 121.405 122.820 0.032 0.000 1.908 195 A HA 0.255 4.552 4.320 -0.037 0.000 0.218 195 A C 1.826 179.419 177.584 0.014 0.000 1.181 195 A CA 2.179 54.222 52.037 0.010 0.000 0.627 195 A CB -0.369 18.644 19.000 0.022 0.000 0.818 195 A HN 1.693 nan 8.150 nan 0.000 0.445 196 G N -0.373 108.476 108.800 0.082 0.000 5.252 196 G HA2 0.473 4.410 3.960 -0.037 0.000 0.214 196 G HA3 0.473 4.410 3.960 -0.037 0.000 0.214 196 G C -0.558 174.437 174.900 0.158 0.000 0.817 196 G CA 0.351 45.539 45.100 0.148 0.000 0.715 196 G HN 0.553 nan 8.290 nan 0.000 0.480 197 E N 0.123 120.394 120.200 0.119 0.000 2.388 197 E HA 0.194 4.522 4.350 -0.037 0.000 0.280 197 E C -1.417 175.245 176.600 0.103 0.000 1.019 197 E CA -0.944 55.534 56.400 0.131 0.000 0.806 197 E CB 0.564 30.354 29.700 0.150 0.000 1.246 197 E HN -0.042 nan 8.360 nan 0.000 0.443 198 N N 0.881 119.648 118.700 0.112 0.000 2.326 198 N HA 0.251 4.968 4.740 -0.037 0.000 0.239 198 N C -0.426 175.115 175.510 0.051 0.000 1.301 198 N CA -0.235 52.849 53.050 0.057 0.000 0.909 198 N CB 0.584 39.105 38.487 0.057 0.000 1.156 198 N HN 0.441 nan 8.380 nan 0.000 0.462 199 L N 0.923 122.092 121.223 -0.090 0.000 2.401 199 L HA 0.596 4.913 4.340 -0.037 0.000 0.266 199 L C -1.652 175.038 176.870 -0.301 0.000 0.991 199 L CA -0.485 54.303 54.840 -0.086 0.000 0.818 199 L CB 1.018 43.030 42.059 -0.077 0.000 1.321 199 L HN 0.413 nan 8.230 nan 0.000 0.413 200 F N 1.715 121.404 119.950 -0.435 0.000 2.603 200 F HA 0.662 5.167 4.527 -0.037 0.000 0.317 200 F C -0.098 175.441 175.800 -0.435 0.000 1.066 200 F CA -0.440 57.240 58.000 -0.533 0.000 0.941 200 F CB 2.247 40.536 39.000 -1.185 0.000 1.291 200 F HN 0.446 nan 8.300 nan 0.000 0.472 201 E N 0.591 120.791 120.200 -0.000 0.000 2.383 201 E HA 0.661 4.988 4.350 -0.037 0.000 0.275 201 E C -1.759 174.971 176.600 0.216 0.000 0.918 201 E CA -1.029 55.410 56.400 0.064 0.000 0.764 201 E CB 3.216 32.920 29.700 0.007 0.000 1.252 201 E HN 0.205 nan 8.360 nan 0.000 0.449 202 V N 2.471 122.515 119.914 0.215 0.000 2.495 202 V HA 0.292 4.389 4.120 -0.037 0.000 0.298 202 V C 0.321 176.557 176.094 0.238 0.000 1.031 202 V CA -0.576 61.887 62.300 0.271 0.000 0.871 202 V CB 1.707 33.670 31.823 0.233 0.000 0.988 202 V HN 0.604 nan 8.190 nan 0.000 0.432 203 K N 1.540 122.139 120.400 0.331 0.000 3.784 203 K HA 0.306 4.603 4.320 -0.037 0.000 0.226 203 K C 0.078 176.791 176.600 0.188 0.000 1.180 203 K CA 0.115 56.538 56.287 0.228 0.000 1.557 203 K CB 0.176 32.794 32.500 0.196 0.000 2.225 203 K HN 0.565 nan 8.250 nan 0.000 0.479 204 D N 0.890 121.409 120.400 0.198 0.000 3.057 204 D HA 0.250 4.868 4.640 -0.037 0.000 0.246 204 D C 0.151 176.516 176.300 0.109 0.000 1.238 204 D CA 0.291 54.366 54.000 0.125 0.000 0.949 204 D CB -0.250 40.610 40.800 0.100 0.000 1.086 204 D HN 0.699 nan 8.370 nan 0.000 0.487 205 G N -0.320 108.551 108.800 0.119 0.000 2.137 205 G HA2 -0.245 3.693 3.960 -0.037 0.000 0.237 205 G HA3 -0.245 3.693 3.960 -0.037 0.000 0.237 205 G C 0.280 175.225 174.900 0.074 0.000 1.002 205 G CA 0.135 45.291 45.100 0.093 0.000 0.702 205 G HN 0.351 nan 8.290 nan 0.000 0.515 206 V N 0.272 120.240 119.914 0.090 0.000 2.994 206 V HA 0.595 4.692 4.120 -0.037 0.000 0.318 206 V C 1.438 177.498 176.094 -0.057 0.000 1.085 206 V CA -0.754 61.511 62.300 -0.060 0.000 0.998 206 V CB 1.890 33.589 31.823 -0.207 0.000 1.063 206 V HN 0.085 nan 8.190 nan 0.000 0.447 207 L N 1.012 122.119 121.223 -0.194 0.000 2.185 207 L HA 0.326 4.644 4.340 -0.037 0.000 0.198 207 L C -0.211 176.666 176.870 0.011 0.000 1.079 207 L CA 0.903 55.732 54.840 -0.017 0.000 0.780 207 L CB 0.117 42.231 42.059 0.092 0.000 0.955 207 L HN 0.708 nan 8.230 nan 0.000 0.462 208 F N -0.088 119.871 119.950 0.015 0.000 2.092 208 F HA -0.188 4.318 4.527 -0.035 0.000 0.446 208 F C -0.215 175.481 175.800 -0.174 0.000 1.207 208 F CA 0.410 58.370 58.000 -0.067 0.000 1.444 208 F CB -1.942 37.020 39.000 -0.063 0.000 2.290 208 F HN 0.182 nan 8.300 nan 0.000 0.730 209 T N 2.049 116.544 114.554 -0.098 0.000 3.012 209 T HA 0.608 4.935 4.350 -0.037 0.000 0.330 209 T C -3.059 171.489 174.700 -0.252 0.000 1.321 209 T CA -1.845 60.048 62.100 -0.345 0.000 1.067 209 T CB 3.107 71.548 68.868 -0.712 0.000 1.235 209 T HN 0.242 nan 8.240 nan 0.000 0.479 210 P HA 0.281 nan 4.420 nan 0.000 0.268 210 P C -2.617 174.531 177.300 -0.253 0.000 1.208 210 P CA -0.952 62.031 63.100 -0.196 0.000 0.777 210 P CB -0.607 31.005 31.700 -0.146 0.000 0.875 211 P HA 0.197 nan 4.420 nan 0.000 0.278 211 P C 0.645 177.741 177.300 -0.339 0.000 1.266 211 P CA -0.193 62.660 63.100 -0.411 0.000 0.807 211 P CB 0.163 31.690 31.700 -0.289 0.000 1.094 212 F N -0.885 119.028 119.950 -0.060 0.000 2.365 212 F HA -0.107 4.396 4.527 -0.040 0.000 0.300 212 F C 2.179 177.956 175.800 -0.039 0.000 1.090 212 F CA 1.374 59.344 58.000 -0.048 0.000 1.408 212 F CB -2.235 36.741 39.000 -0.041 0.000 1.060 212 F HN 0.232 nan 8.300 nan 0.000 0.534 213 T N -4.005 110.570 114.554 0.036 0.000 3.025 213 T HA -0.096 4.232 4.350 -0.037 0.000 0.270 213 T C 1.511 176.218 174.700 0.011 0.000 1.126 213 T CA 1.089 63.201 62.100 0.020 0.000 1.105 213 T CB -0.541 68.316 68.868 -0.019 0.000 0.884 213 T HN 0.105 nan 8.240 nan 0.000 0.522 214 S N 1.208 116.904 115.700 -0.007 0.000 2.677 214 S HA 0.364 4.811 4.470 -0.037 0.000 0.246 214 S C 0.693 175.314 174.600 0.035 0.000 1.005 214 S CA -0.152 58.054 58.200 0.009 0.000 1.062 214 S CB -0.589 62.594 63.200 -0.029 0.000 0.778 214 S HN 0.546 nan 8.310 nan 0.000 0.461 215 S N 0.772 116.503 115.700 0.052 0.000 3.587 215 S HA -0.204 4.244 4.470 -0.037 0.000 0.337 215 S C 0.317 174.951 174.600 0.056 0.000 1.119 215 S CA 0.502 58.735 58.200 0.055 0.000 0.976 215 S CB -1.451 61.776 63.200 0.044 0.000 0.922 215 S HN 0.829 nan 8.310 nan 0.000 0.503 216 A N 0.427 123.297 122.820 0.084 0.000 2.301 216 A HA 0.747 5.044 4.320 -0.037 0.000 0.312 216 A C 0.039 177.708 177.584 0.141 0.000 1.182 216 A CA -0.502 51.592 52.037 0.095 0.000 0.826 216 A CB 0.678 19.727 19.000 0.081 0.000 1.134 216 A HN 0.569 nan 8.150 nan 0.000 0.501 217 L N 3.525 124.797 121.223 0.081 0.000 2.371 217 L HA 0.433 4.750 4.340 -0.037 0.000 0.272 217 L C -2.072 174.797 176.870 -0.000 0.000 1.124 217 L CA -1.985 52.865 54.840 0.017 0.000 0.816 217 L CB 1.351 43.420 42.059 0.016 0.000 1.129 217 L HN 0.398 nan 8.230 nan 0.000 0.448 218 P HA 0.167 nan 4.420 nan 0.000 0.271 218 P C -0.337 176.887 177.300 -0.128 0.000 1.380 218 P CA -0.169 62.716 63.100 -0.358 0.000 0.992 218 P CB 0.494 31.547 31.700 -1.079 0.000 1.230 219 G N 2.593 111.402 108.800 0.015 0.000 2.444 219 G HA2 0.212 4.150 3.960 -0.037 0.000 0.268 219 G HA3 0.212 4.150 3.960 -0.037 0.000 0.268 219 G C 0.931 175.808 174.900 -0.038 0.000 1.203 219 G CA -0.618 44.483 45.100 0.003 0.000 0.835 219 G HN 0.364 nan 8.290 nan 0.000 0.543 220 I N 0.806 121.314 120.570 -0.103 0.000 2.353 220 I HA -0.133 4.015 4.170 -0.037 0.000 0.248 220 I C 2.845 178.904 176.117 -0.096 0.000 1.119 220 I CA 1.131 62.318 61.300 -0.188 0.000 1.417 220 I CB 0.004 37.739 38.000 -0.442 0.000 1.078 220 I HN 0.500 nan 8.210 nan 0.000 0.421 221 T N 0.262 114.835 114.554 0.032 0.000 2.737 221 T HA -0.202 4.125 4.350 -0.037 0.000 0.265 221 T C 1.999 176.722 174.700 0.037 0.000 1.038 221 T CA 1.131 63.263 62.100 0.053 0.000 1.144 221 T CB -0.310 68.602 68.868 0.073 0.000 0.866 221 T HN 0.293 nan 8.240 nan 0.000 0.434 222 R N 1.047 121.624 120.500 0.129 0.000 2.096 222 R HA -0.213 4.105 4.340 -0.037 0.000 0.240 222 R C 2.185 178.598 176.300 0.189 0.000 1.139 222 R CA 2.231 58.500 56.100 0.282 0.000 0.952 222 R CB -0.498 29.932 30.300 0.216 0.000 0.854 222 R HN 0.300 nan 8.270 nan 0.000 0.436 223 D N -0.278 120.157 120.400 0.059 0.000 2.097 223 D HA -0.117 4.501 4.640 -0.037 0.000 0.195 223 D C 1.760 178.008 176.300 -0.087 0.000 0.989 223 D CA 1.776 55.776 54.000 -0.001 0.000 0.827 223 D CB -0.160 40.602 40.800 -0.063 0.000 0.966 223 D HN 0.380 nan 8.370 nan 0.000 0.456 224 A N 0.090 122.765 122.820 -0.241 0.000 1.865 224 A HA -0.170 4.127 4.320 -0.037 0.000 0.217 224 A C 2.416 179.939 177.584 -0.102 0.000 1.191 224 A CA 1.647 53.430 52.037 -0.423 0.000 0.623 224 A CB -0.963 17.748 19.000 -0.483 0.000 0.826 224 A HN 0.335 nan 8.150 nan 0.000 0.444 225 I N -0.389 120.156 120.570 -0.042 0.000 2.264 225 I HA -0.269 3.878 4.170 -0.037 0.000 0.248 225 I C 2.249 178.392 176.117 0.044 0.000 1.111 225 I CA 1.264 62.546 61.300 -0.030 0.000 1.382 225 I CB -0.299 37.599 38.000 -0.170 0.000 1.060 225 I HN 0.320 nan 8.210 nan 0.000 0.418 226 I N 0.194 120.831 120.570 0.112 0.000 2.142 226 I HA -0.320 3.827 4.170 -0.037 0.000 0.240 226 I C 2.444 178.607 176.117 0.077 0.000 1.078 226 I CA 1.572 62.945 61.300 0.122 0.000 1.343 226 I CB -0.372 37.702 38.000 0.123 0.000 1.046 226 I HN 0.082 nan 8.210 nan 0.000 0.405 227 K N 0.535 120.960 120.400 0.041 0.000 2.001 227 K HA -0.203 4.094 4.320 -0.037 0.000 0.214 227 K C 2.048 178.683 176.600 0.059 0.000 1.050 227 K CA 1.663 57.956 56.287 0.011 0.000 0.934 227 K CB -0.461 31.925 32.500 -0.189 0.000 0.718 227 K HN 0.209 nan 8.250 nan 0.000 0.443 228 L N 0.442 121.692 121.223 0.045 0.000 2.013 228 L HA -0.270 4.047 4.340 -0.037 0.000 0.212 228 L C 2.589 179.533 176.870 0.124 0.000 1.073 228 L CA 1.396 56.313 54.840 0.128 0.000 0.753 228 L CB -0.718 41.424 42.059 0.138 0.000 0.890 228 L HN 0.287 nan 8.230 nan 0.000 0.432 229 A N 0.127 123.000 122.820 0.088 0.000 1.892 229 A HA -0.261 4.037 4.320 -0.037 0.000 0.218 229 A C 2.346 179.980 177.584 0.084 0.000 1.188 229 A CA 2.044 54.128 52.037 0.079 0.000 0.631 229 A CB -0.453 18.593 19.000 0.078 0.000 0.822 229 A HN 0.370 nan 8.150 nan 0.000 0.447 230 K N -0.631 119.826 120.400 0.094 0.000 2.057 230 K HA -0.133 4.164 4.320 -0.037 0.000 0.207 230 K C 1.867 178.531 176.600 0.107 0.000 1.049 230 K CA 1.323 57.665 56.287 0.091 0.000 0.931 230 K CB -0.182 32.377 32.500 0.099 0.000 0.714 230 K HN 0.467 nan 8.250 nan 0.000 0.440 231 E N 0.901 121.194 120.200 0.154 0.000 2.204 231 E HA -0.112 4.216 4.350 -0.037 0.000 0.194 231 E C 1.818 178.479 176.600 0.101 0.000 0.989 231 E CA 0.783 57.273 56.400 0.150 0.000 0.824 231 E CB 0.014 29.857 29.700 0.238 0.000 0.756 231 E HN 0.354 nan 8.360 nan 0.000 0.477 232 L N -0.078 121.202 121.223 0.095 0.000 2.599 232 L HA 0.116 4.433 4.340 -0.037 0.000 0.230 232 L C 1.095 177.998 176.870 0.054 0.000 1.141 232 L CA 0.372 55.254 54.840 0.069 0.000 0.877 232 L CB -0.430 41.668 42.059 0.065 0.000 1.009 232 L HN 0.143 nan 8.230 nan 0.000 0.447 233 G N 1.517 110.350 108.800 0.055 0.000 2.225 233 G HA2 -0.278 3.659 3.960 -0.037 0.000 0.264 233 G HA3 -0.278 3.659 3.960 -0.037 0.000 0.264 233 G C -0.024 174.896 174.900 0.034 0.000 1.060 233 G CA -0.075 45.050 45.100 0.040 0.000 0.833 233 G HN 0.333 nan 8.290 nan 0.000 0.498 234 I N 0.102 120.694 120.570 0.037 0.000 2.392 234 I HA 0.344 4.492 4.170 -0.037 0.000 0.295 234 I C 0.737 176.859 176.117 0.007 0.000 0.985 234 I CA -0.806 60.510 61.300 0.028 0.000 1.221 234 I CB 1.617 39.643 38.000 0.043 0.000 1.366 234 I HN 0.274 nan 8.210 nan 0.000 0.467 235 E N 5.115 125.303 120.200 -0.021 0.000 2.366 235 E HA 0.366 4.693 4.350 -0.037 0.000 0.266 235 E C -1.464 175.077 176.600 -0.098 0.000 1.051 235 E CA -0.392 55.975 56.400 -0.056 0.000 0.884 235 E CB 1.229 30.882 29.700 -0.079 0.000 1.006 235 E HN 0.336 nan 8.360 nan 0.000 0.417 236 V N 5.018 124.872 119.914 -0.100 0.000 2.588 236 V HA 0.444 4.541 4.120 -0.037 0.000 0.304 236 V C -0.432 175.556 176.094 -0.177 0.000 1.042 236 V CA -0.748 61.480 62.300 -0.121 0.000 0.877 236 V CB 1.832 33.642 31.823 -0.022 0.000 0.996 236 V HN 0.688 nan 8.190 nan 0.000 0.425 237 R N 2.920 123.255 120.500 -0.275 0.000 2.422 237 R HA 0.422 4.739 4.340 -0.037 0.000 0.307 237 R C -0.818 175.402 176.300 -0.134 0.000 1.004 237 R CA -0.536 55.426 56.100 -0.231 0.000 0.882 237 R CB 2.106 32.184 30.300 -0.371 0.000 1.164 237 R HN 0.723 nan 8.270 nan 0.000 0.489 238 E N 3.940 124.069 120.200 -0.118 0.000 2.152 238 E HA 0.050 4.378 4.350 -0.037 0.000 0.285 238 E C -0.412 176.122 176.600 -0.109 0.000 1.043 238 E CA -0.124 56.192 56.400 -0.140 0.000 0.839 238 E CB 1.152 30.730 29.700 -0.203 0.000 1.069 238 E HN 0.469 nan 8.360 nan 0.000 0.399 239 Q N 0.152 119.908 119.800 -0.072 0.000 2.391 239 Q HA 0.407 4.724 4.340 -0.037 0.000 0.279 239 Q C -0.990 174.937 176.000 -0.121 0.000 1.028 239 Q CA -0.984 54.775 55.803 -0.074 0.000 0.836 239 Q CB 0.983 29.730 28.738 0.014 0.000 1.414 239 Q HN 0.173 nan 8.270 nan 0.000 0.397 240 V N 2.449 122.244 119.914 -0.198 0.000 2.694 240 V HA 0.036 4.134 4.120 -0.037 0.000 0.306 240 V C -0.096 175.852 176.094 -0.244 0.000 1.054 240 V CA 0.540 62.660 62.300 -0.300 0.000 1.161 240 V CB -0.008 31.483 31.823 -0.554 0.000 0.916 240 V HN 0.588 nan 8.190 nan 0.000 0.490 241 L N 4.615 125.730 121.223 -0.179 0.000 2.365 241 L HA 0.525 4.843 4.340 -0.037 0.000 0.273 241 L C 0.147 177.027 176.870 0.017 0.000 1.000 241 L CA -0.409 54.366 54.840 -0.108 0.000 0.819 241 L CB 2.305 44.288 42.059 -0.128 0.000 1.284 241 L HN 0.722 nan 8.230 nan 0.000 0.418 242 S N 1.542 117.254 115.700 0.020 0.000 2.537 242 S HA 0.295 4.742 4.470 -0.037 0.000 0.275 242 S C 1.011 175.581 174.600 -0.050 0.000 1.272 242 S CA -0.760 57.484 58.200 0.073 0.000 1.050 242 S CB 1.746 64.973 63.200 0.045 0.000 0.961 242 S HN 0.755 nan 8.310 nan 0.000 0.496 243 R N 1.533 121.993 120.500 -0.067 0.000 2.165 243 R HA -0.245 4.072 4.340 -0.037 0.000 0.254 243 R C 1.163 177.283 176.300 -0.301 0.000 1.153 243 R CA 2.446 58.449 56.100 -0.163 0.000 0.971 243 R CB -0.580 29.644 30.300 -0.126 0.000 0.878 243 R HN 0.869 nan 8.270 nan 0.000 0.449 244 E N -0.128 119.953 120.200 -0.199 0.000 2.338 244 E HA -0.108 4.220 4.350 -0.037 0.000 0.197 244 E C 1.871 178.344 176.600 -0.211 0.000 1.007 244 E CA 1.287 57.569 56.400 -0.197 0.000 0.849 244 E CB -0.011 29.687 29.700 -0.004 0.000 0.774 244 E HN 0.508 nan 8.360 nan 0.000 0.506 245 S N 0.585 116.165 115.700 -0.199 0.000 2.423 245 S HA -0.114 4.334 4.470 -0.037 0.000 0.231 245 S C 1.925 176.411 174.600 -0.190 0.000 1.014 245 S CA 0.583 58.677 58.200 -0.178 0.000 0.965 245 S CB -0.420 62.653 63.200 -0.211 0.000 0.785 245 S HN 0.197 nan 8.310 nan 0.000 0.495 246 L N -0.439 120.602 121.223 -0.302 0.000 2.127 246 L HA -0.098 4.219 4.340 -0.037 0.000 0.211 246 L C 1.947 178.748 176.870 -0.114 0.000 1.089 246 L CA 1.248 55.930 54.840 -0.263 0.000 0.757 246 L CB -0.665 41.174 42.059 -0.366 0.000 0.899 246 L HN 0.338 nan 8.230 nan 0.000 0.434 247 Y N -1.468 118.826 120.300 -0.011 0.000 2.482 247 Y HA 0.141 4.660 4.550 -0.053 0.000 0.270 247 Y C 1.774 177.673 175.900 -0.002 0.000 1.152 247 Y CA -0.010 58.090 58.100 -0.000 0.000 1.292 247 Y CB -0.200 38.260 38.460 -0.001 0.000 1.070 247 Y HN 0.069 nan 8.280 nan 0.000 0.528 248 L N -1.108 120.181 121.223 0.110 0.000 2.731 248 L HA 0.444 4.762 4.340 -0.037 0.000 0.240 248 L C 1.111 177.998 176.870 0.029 0.000 1.120 248 L CA -0.274 54.604 54.840 0.062 0.000 0.913 248 L CB 0.006 42.082 42.059 0.027 0.000 1.213 248 L HN 0.010 nan 8.230 nan 0.000 0.515 249 A N 0.173 123.002 122.820 0.015 0.000 2.366 249 A HA 0.109 4.407 4.320 -0.037 0.000 0.249 249 A C 0.530 178.149 177.584 0.059 0.000 1.084 249 A CA -0.200 51.846 52.037 0.016 0.000 0.794 249 A CB 0.319 19.316 19.000 -0.004 0.000 1.034 249 A HN 0.126 nan 8.150 nan 0.000 0.491 250 D N 0.201 120.647 120.400 0.076 0.000 2.162 250 D HA 0.053 4.671 4.640 -0.037 0.000 0.203 250 D C 0.212 176.577 176.300 0.107 0.000 0.967 250 D CA 1.387 55.441 54.000 0.089 0.000 0.840 250 D CB 0.222 41.079 40.800 0.095 0.000 0.972 250 D HN 0.743 nan 8.370 nan 0.000 0.482 251 E N -0.777 119.502 120.200 0.132 0.000 2.390 251 E HA 0.502 4.829 4.350 -0.037 0.000 0.277 251 E C -1.334 175.374 176.600 0.180 0.000 0.939 251 E CA -0.862 55.640 56.400 0.170 0.000 0.769 251 E CB 3.578 33.409 29.700 0.219 0.000 1.251 251 E HN -0.136 nan 8.360 nan 0.000 0.450 252 V N 0.868 120.906 119.914 0.208 0.000 2.932 252 V HA 0.876 4.973 4.120 -0.037 0.000 0.307 252 V C -1.918 174.348 176.094 0.287 0.000 1.147 252 V CA -0.539 61.856 62.300 0.159 0.000 0.951 252 V CB 1.187 33.052 31.823 0.071 0.000 1.031 252 V HN 0.720 nan 8.190 nan 0.000 0.426 253 F N 4.030 124.057 119.950 0.129 0.000 2.678 253 F HA 0.891 5.397 4.527 -0.036 0.000 0.308 253 F C -1.179 174.719 175.800 0.164 0.000 1.118 253 F CA -1.225 56.841 58.000 0.109 0.000 0.959 253 F CB 1.655 40.689 39.000 0.056 0.000 1.305 253 F HN 0.594 nan 8.300 nan 0.000 0.443 254 M N 2.291 122.122 119.600 0.384 0.000 2.654 254 M HA 0.762 5.220 4.480 -0.037 0.000 0.310 254 M C -0.687 175.821 176.300 0.348 0.000 1.211 254 M CA -0.727 54.749 55.300 0.293 0.000 0.947 254 M CB 1.897 34.617 32.600 0.200 0.000 1.647 254 M HN 0.882 nan 8.290 nan 0.000 0.481 255 S N -0.562 115.306 115.700 0.280 0.000 2.541 255 S HA 0.961 5.408 4.470 -0.037 0.000 0.271 255 S C -0.695 174.008 174.600 0.170 0.000 1.133 255 S CA -0.560 57.759 58.200 0.198 0.000 0.876 255 S CB 2.348 65.668 63.200 0.200 0.000 1.105 255 S HN 1.187 nan 8.310 nan 0.000 0.470 256 G N 0.143 109.027 108.800 0.140 0.000 2.632 256 G HA2 0.497 4.435 3.960 -0.037 0.000 0.292 256 G HA3 0.497 4.435 3.960 -0.037 0.000 0.292 256 G C 0.142 175.148 174.900 0.176 0.000 1.465 256 G CA -0.224 44.975 45.100 0.165 0.000 0.824 256 G HN 0.581 nan 8.290 nan 0.000 0.509 257 T N 0.921 115.601 114.554 0.210 0.000 2.699 257 T HA -0.116 4.212 4.350 -0.037 0.000 0.268 257 T C 2.566 177.381 174.700 0.190 0.000 1.036 257 T CA 2.701 64.933 62.100 0.219 0.000 1.147 257 T CB -0.203 68.780 68.868 0.193 0.000 0.862 257 T HN 0.873 nan 8.240 nan 0.000 0.446 258 A N -0.048 122.897 122.820 0.208 0.000 2.169 258 A HA 0.585 4.883 4.320 -0.037 0.000 0.212 258 A C 1.926 179.709 177.584 0.332 0.000 1.153 258 A CA 1.010 53.186 52.037 0.230 0.000 0.756 258 A CB -0.113 18.994 19.000 0.178 0.000 0.813 258 A HN 0.455 nan 8.150 nan 0.000 0.471 259 A N -1.219 121.752 122.820 0.252 0.000 2.571 259 A HA 0.513 4.810 4.320 -0.037 0.000 0.274 259 A C 0.600 178.292 177.584 0.180 0.000 1.196 259 A CA 0.725 52.898 52.037 0.227 0.000 0.957 259 A CB 0.034 19.149 19.000 0.192 0.000 1.150 259 A HN 0.383 nan 8.150 nan 0.000 0.539 260 E N -0.615 119.676 120.200 0.151 0.000 3.428 260 E HA -0.270 4.058 4.350 -0.037 0.000 0.443 260 E C -0.167 176.380 176.600 -0.088 0.000 1.604 260 E CA 2.265 58.657 56.400 -0.014 0.000 1.328 260 E CB -0.738 29.063 29.700 0.169 0.000 1.408 260 E HN 0.518 nan 8.360 nan 0.000 0.437 261 I N 1.070 121.602 120.570 -0.064 0.000 2.493 261 I HA 0.215 4.362 4.170 -0.037 0.000 0.279 261 I C -0.814 175.325 176.117 0.037 0.000 1.045 261 I CA -0.353 60.908 61.300 -0.064 0.000 1.106 261 I CB 1.617 39.441 38.000 -0.294 0.000 1.216 261 I HN 0.110 nan 8.210 nan 0.000 0.459 262 T N 7.033 121.666 114.554 0.131 0.000 2.767 262 T HA 0.376 4.703 4.350 -0.037 0.000 0.288 262 T C -2.478 172.328 174.700 0.178 0.000 0.963 262 T CA -1.314 60.868 62.100 0.137 0.000 1.019 262 T CB 1.329 70.288 68.868 0.152 0.000 0.923 262 T HN 0.221 nan 8.240 nan 0.000 0.468 263 P HA 0.424 nan 4.420 nan 0.000 0.281 263 P C -1.018 176.381 177.300 0.165 0.000 1.249 263 P CA -0.600 62.601 63.100 0.169 0.000 0.810 263 P CB 0.723 32.480 31.700 0.095 0.000 1.008 264 V N 3.468 123.491 119.914 0.181 0.000 2.448 264 V HA 0.324 4.422 4.120 -0.037 0.000 0.295 264 V C 1.421 177.594 176.094 0.132 0.000 1.025 264 V CA -0.337 62.051 62.300 0.147 0.000 0.859 264 V CB 1.444 33.353 31.823 0.143 0.000 0.988 264 V HN 0.587 nan 8.190 nan 0.000 0.431 265 R N 2.665 123.235 120.500 0.117 0.000 2.254 265 R HA 0.293 4.611 4.340 -0.037 0.000 0.193 265 R C 0.603 176.969 176.300 0.109 0.000 0.929 265 R CA 0.492 56.654 56.100 0.105 0.000 1.038 265 R CB 0.403 30.755 30.300 0.087 0.000 1.009 265 R HN 0.640 nan 8.270 nan 0.000 0.512 266 S N -0.314 115.461 115.700 0.125 0.000 2.541 266 S HA 0.626 5.073 4.470 -0.037 0.000 0.271 266 S C -0.916 173.780 174.600 0.160 0.000 1.133 266 S CA -0.825 57.458 58.200 0.137 0.000 0.876 266 S CB 2.590 65.872 63.200 0.137 0.000 1.105 266 S HN -0.058 nan 8.310 nan 0.000 0.470 267 V N 2.583 122.604 119.914 0.178 0.000 2.531 267 V HA 0.478 4.576 4.120 -0.037 0.000 0.301 267 V C -0.475 175.758 176.094 0.231 0.000 1.034 267 V CA -0.522 61.886 62.300 0.181 0.000 0.865 267 V CB 1.283 33.221 31.823 0.191 0.000 0.995 267 V HN 1.105 nan 8.190 nan 0.000 0.424 268 D N 3.816 124.305 120.400 0.148 0.000 3.039 268 D HA -0.218 4.399 4.640 -0.037 0.000 0.222 268 D C 1.340 177.730 176.300 0.149 0.000 1.179 268 D CA 2.104 56.185 54.000 0.134 0.000 0.880 268 D CB -1.059 39.845 40.800 0.175 0.000 1.115 268 D HN 1.491 nan 8.370 nan 0.000 0.416 269 G N -0.847 108.068 108.800 0.191 0.000 2.195 269 G HA2 -0.308 3.630 3.960 -0.037 0.000 0.246 269 G HA3 -0.308 3.630 3.960 -0.037 0.000 0.246 269 G C 0.330 175.265 174.900 0.059 0.000 0.984 269 G CA 0.145 45.323 45.100 0.131 0.000 0.633 269 G HN 0.493 nan 8.290 nan 0.000 0.525 270 I N 1.755 122.347 120.570 0.037 0.000 2.304 270 I HA 0.257 4.404 4.170 -0.037 0.000 0.291 270 I C 0.843 177.004 176.117 0.074 0.000 1.018 270 I CA -0.570 60.725 61.300 -0.008 0.000 1.260 270 I CB 1.480 39.379 38.000 -0.168 0.000 1.390 270 I HN 0.199 nan 8.210 nan 0.000 0.475 271 Q N 4.932 124.768 119.800 0.059 0.000 2.263 271 Q HA 0.096 4.414 4.340 -0.037 0.000 0.289 271 Q C -0.821 175.233 176.000 0.090 0.000 1.061 271 Q CA -0.072 55.775 55.803 0.074 0.000 0.927 271 Q CB 0.848 29.617 28.738 0.053 0.000 1.154 271 Q HN 0.485 nan 8.270 nan 0.000 0.378 272 V N 4.619 124.595 119.914 0.104 0.000 2.455 272 V HA 0.192 4.289 4.120 -0.037 0.000 0.273 272 V C 0.839 176.987 176.094 0.089 0.000 1.045 272 V CA 0.234 62.598 62.300 0.108 0.000 0.976 272 V CB 0.683 32.573 31.823 0.111 0.000 0.993 272 V HN 1.034 nan 8.190 nan 0.000 0.475 273 G N 5.081 113.930 108.800 0.081 0.000 2.530 273 G HA2 -0.229 3.709 3.960 -0.037 0.000 0.305 273 G HA3 -0.229 3.709 3.960 -0.037 0.000 0.305 273 G C 0.248 175.185 174.900 0.062 0.000 0.185 273 G CA 0.910 46.051 45.100 0.068 0.000 1.140 273 G HN 1.138 nan 8.290 nan 0.000 0.516 274 E N -0.416 119.816 120.200 0.053 0.000 2.302 274 E HA -0.159 4.168 4.350 -0.037 0.000 0.186 274 E C 1.511 178.141 176.600 0.051 0.000 1.444 274 E CA 0.588 57.017 56.400 0.047 0.000 0.671 274 E CB -1.502 28.224 29.700 0.044 0.000 1.122 274 E HN 1.985 nan 8.360 nan 0.000 0.366 275 G N 2.032 110.864 108.800 0.052 0.000 2.406 275 G HA2 -0.367 3.571 3.960 -0.037 0.000 0.311 275 G HA3 -0.367 3.571 3.960 -0.037 0.000 0.311 275 G C 0.318 175.251 174.900 0.055 0.000 0.804 275 G CA 1.348 46.481 45.100 0.054 0.000 0.875 275 G HN 0.575 nan 8.290 nan 0.000 0.495 276 R N -2.874 117.663 120.500 0.062 0.000 1.198 276 R HA -0.138 4.179 4.340 -0.037 0.000 0.432 276 R C 0.413 176.743 176.300 0.049 0.000 1.352 276 R CA 1.456 57.593 56.100 0.061 0.000 0.985 276 R CB -1.363 28.973 30.300 0.058 0.000 3.033 276 R HN 1.827 nan 8.270 nan 0.000 0.534 277 C N -0.523 118.806 119.300 0.049 0.000 5.226 277 C HA 0.117 4.554 4.460 -0.037 0.000 0.314 277 C C 1.025 176.040 174.990 0.042 0.000 2.252 277 C CA 0.194 59.235 59.018 0.039 0.000 1.403 277 C CB -1.342 26.420 27.740 0.036 0.000 2.230 277 C HN 1.673 nan 8.230 nan 0.000 0.542 278 G N 2.805 111.636 108.800 0.052 0.000 2.689 278 G HA2 0.251 4.189 3.960 -0.037 0.000 0.298 278 G HA3 0.251 4.189 3.960 -0.037 0.000 0.298 278 G C -0.553 174.371 174.900 0.039 0.000 0.527 278 G CA 0.834 45.970 45.100 0.059 0.000 1.247 278 G HN 0.531 nan 8.290 nan 0.000 0.232 279 P HA -0.164 nan 4.420 nan 0.000 0.216 279 P C 2.070 179.390 177.300 0.033 0.000 1.157 279 P CA 0.714 63.837 63.100 0.038 0.000 0.880 279 P CB 0.209 31.936 31.700 0.046 0.000 0.791 280 V N -0.945 119.000 119.914 0.052 0.000 2.548 280 V HA -0.170 3.927 4.120 -0.037 0.000 0.249 280 V C 2.173 178.262 176.094 -0.009 0.000 1.055 280 V CA 2.287 64.617 62.300 0.049 0.000 1.065 280 V CB -1.731 30.152 31.823 0.100 0.000 0.681 280 V HN 0.197 nan 8.190 nan 0.000 0.462 281 T N -0.755 113.776 114.554 -0.037 0.000 2.867 281 T HA -0.149 4.179 4.350 -0.037 0.000 0.268 281 T C 2.029 176.612 174.700 -0.196 0.000 1.057 281 T CA 0.934 62.881 62.100 -0.255 0.000 1.136 281 T CB -0.138 68.597 68.868 -0.221 0.000 0.874 281 T HN 0.221 nan 8.240 nan 0.000 0.466 282 K N 1.664 122.022 120.400 -0.071 0.000 1.973 282 K HA 0.021 4.318 4.320 -0.037 0.000 0.212 282 K C 2.494 179.091 176.600 -0.005 0.000 1.047 282 K CA 1.331 57.604 56.287 -0.022 0.000 0.937 282 K CB -0.413 32.090 32.500 0.005 0.000 0.721 282 K HN 0.315 nan 8.250 nan 0.000 0.440 283 R N 0.443 120.943 120.500 0.001 0.000 2.117 283 R HA -0.088 4.230 4.340 -0.037 0.000 0.243 283 R C 2.363 178.671 176.300 0.013 0.000 1.143 283 R CA 1.491 57.602 56.100 0.018 0.000 0.968 283 R CB -0.394 29.920 30.300 0.022 0.000 0.863 283 R HN 0.261 nan 8.270 nan 0.000 0.444 284 I N 0.187 120.733 120.570 -0.040 0.000 2.617 284 I HA -0.180 3.968 4.170 -0.037 0.000 0.256 284 I C 2.311 178.399 176.117 -0.048 0.000 1.167 284 I CA 1.003 62.264 61.300 -0.065 0.000 1.469 284 I CB -0.278 37.612 38.000 -0.183 0.000 1.098 284 I HN 0.281 nan 8.210 nan 0.000 0.436 285 Q N 0.600 120.381 119.800 -0.031 0.000 2.137 285 Q HA -0.178 4.140 4.340 -0.037 0.000 0.198 285 Q C 2.227 178.405 176.000 0.297 0.000 0.960 285 Q CA 1.151 57.027 55.803 0.123 0.000 0.847 285 Q CB 0.177 28.996 28.738 0.136 0.000 0.915 285 Q HN 0.498 nan 8.270 nan 0.000 0.448 286 Q N -0.387 119.519 119.800 0.177 0.000 2.050 286 Q HA -0.151 4.167 4.340 -0.037 0.000 0.202 286 Q C 2.012 178.103 176.000 0.152 0.000 0.980 286 Q CA 1.422 57.328 55.803 0.171 0.000 0.840 286 Q CB -0.141 28.654 28.738 0.095 0.000 0.898 286 Q HN 0.375 nan 8.270 nan 0.000 0.424 287 A N 0.546 123.433 122.820 0.112 0.000 1.858 287 A HA -0.210 4.087 4.320 -0.037 0.000 0.216 287 A C 1.901 179.537 177.584 0.087 0.000 1.190 287 A CA 1.299 53.394 52.037 0.098 0.000 0.617 287 A CB -0.960 18.104 19.000 0.107 0.000 0.827 287 A HN 0.467 nan 8.150 nan 0.000 0.443 288 F N -0.350 119.543 119.950 -0.095 0.000 2.120 288 F HA -0.204 4.302 4.527 -0.035 0.000 0.300 288 F C 1.784 177.397 175.800 -0.311 0.000 1.095 288 F CA 1.899 59.743 58.000 -0.259 0.000 1.249 288 F CB -0.324 38.395 39.000 -0.468 0.000 0.995 288 F HN 0.203 nan 8.300 nan 0.000 0.480 289 F N 0.152 120.151 119.950 0.081 0.000 2.456 289 F HA 0.157 4.661 4.527 -0.038 0.000 0.298 289 F C 2.588 178.350 175.800 -0.063 0.000 1.104 289 F CA 0.901 58.934 58.000 0.056 0.000 1.435 289 F CB -1.290 37.813 39.000 0.172 0.000 1.078 289 F HN -0.004 nan 8.300 nan 0.000 0.546 290 G N 0.089 108.926 108.800 0.061 0.000 2.586 290 G HA2 -0.137 3.801 3.960 -0.037 0.000 0.215 290 G HA3 -0.137 3.801 3.960 -0.037 0.000 0.215 290 G C 1.678 176.445 174.900 -0.222 0.000 1.128 290 G CA 0.410 45.486 45.100 -0.039 0.000 0.774 290 G HN 0.313 nan 8.290 nan 0.000 0.543 291 L N -0.774 120.173 121.223 -0.459 0.000 2.027 291 L HA 0.039 4.356 4.340 -0.037 0.000 0.206 291 L C 2.181 178.622 176.870 -0.715 0.000 1.074 291 L CA 0.871 55.320 54.840 -0.651 0.000 0.745 291 L CB -0.412 41.051 42.059 -0.994 0.000 0.898 291 L HN 0.181 nan 8.230 nan 0.000 0.433 292 F N -1.294 118.475 119.950 -0.302 0.000 2.802 292 F HA -0.018 4.486 4.527 -0.038 0.000 0.300 292 F C 2.254 177.879 175.800 -0.292 0.000 1.168 292 F CA 0.489 58.342 58.000 -0.246 0.000 1.433 292 F CB -0.728 38.152 39.000 -0.199 0.000 1.115 292 F HN -0.077 nan 8.300 nan 0.000 0.582 293 T N -1.635 112.772 114.554 -0.245 0.000 3.000 293 T HA 0.326 4.654 4.350 -0.037 0.000 0.248 293 T C 1.859 176.305 174.700 -0.423 0.000 1.034 293 T CA 0.954 62.935 62.100 -0.199 0.000 1.060 293 T CB 0.131 68.964 68.868 -0.059 0.000 0.983 293 T HN 0.388 nan 8.240 nan 0.000 0.482 294 G N 1.368 109.771 108.800 -0.662 0.000 2.195 294 G HA2 -0.203 3.735 3.960 -0.037 0.000 0.224 294 G HA3 -0.203 3.735 3.960 -0.037 0.000 0.224 294 G C 0.715 175.540 174.900 -0.125 0.000 0.990 294 G CA 0.444 45.302 45.100 -0.404 0.000 0.639 294 G HN 0.509 nan 8.290 nan 0.000 0.514 295 E N 0.193 120.324 120.200 -0.114 0.000 2.204 295 E HA 0.057 4.385 4.350 -0.037 0.000 0.194 295 E C 0.503 177.075 176.600 -0.047 0.000 0.989 295 E CA 1.253 57.624 56.400 -0.049 0.000 0.824 295 E CB 0.060 29.745 29.700 -0.024 0.000 0.756 295 E HN 0.484 nan 8.360 nan 0.000 0.477 296 T N 1.000 115.507 114.554 -0.078 0.000 2.770 296 T HA 0.147 4.475 4.350 -0.037 0.000 0.283 296 T C -0.437 174.223 174.700 -0.068 0.000 0.988 296 T CA -0.598 61.474 62.100 -0.047 0.000 0.957 296 T CB 1.726 70.581 68.868 -0.022 0.000 0.930 296 T HN -0.010 nan 8.240 nan 0.000 0.443 297 E N 2.876 123.030 120.200 -0.076 0.000 2.265 297 E HA -0.044 4.284 4.350 -0.037 0.000 0.272 297 E C -0.230 176.245 176.600 -0.208 0.000 1.067 297 E CA -0.365 55.960 56.400 -0.125 0.000 0.900 297 E CB 0.416 30.023 29.700 -0.155 0.000 1.017 297 E HN 0.473 nan 8.360 nan 0.000 0.431 298 D N 5.183 125.492 120.400 -0.152 0.000 2.542 298 D HA -0.058 4.560 4.640 -0.037 0.000 0.242 298 D C 0.525 176.555 176.300 -0.450 0.000 1.207 298 D CA 0.339 54.232 54.000 -0.178 0.000 1.172 298 D CB 0.103 40.884 40.800 -0.032 0.000 1.126 298 D HN 0.416 nan 8.370 nan 0.000 0.500 299 K N 1.362 121.175 120.400 -0.978 0.000 2.288 299 K HA -0.061 4.237 4.320 -0.037 0.000 0.201 299 K C 1.284 177.249 176.600 -1.059 0.000 1.048 299 K CA 0.639 56.250 56.287 -1.127 0.000 0.956 299 K CB 0.278 31.898 32.500 -1.466 0.000 0.746 299 K HN 0.480 nan 8.250 nan 0.000 0.461 300 W N 0.729 121.668 121.300 -0.603 0.000 3.177 300 W HA 0.257 4.896 4.660 -0.035 0.000 0.309 300 W C 0.436 176.725 176.519 -0.384 0.000 1.224 300 W CA 0.148 57.159 57.345 -0.556 0.000 1.718 300 W CB 0.154 29.069 29.460 -0.909 0.000 1.078 300 W HN 0.246 nan 8.180 nan 0.000 0.618 301 G N 0.947 109.638 108.800 -0.183 0.000 2.401 301 G HA2 -0.259 3.678 3.960 -0.037 0.000 0.283 301 G HA3 -0.259 3.678 3.960 -0.037 0.000 0.283 301 G C 0.149 175.149 174.900 0.166 0.000 1.117 301 G CA -0.125 44.968 45.100 -0.012 0.000 1.051 301 G HN 0.192 nan 8.290 nan 0.000 0.510 302 W N -0.334 121.041 121.300 0.124 0.000 2.737 302 W HA 0.351 4.990 4.660 -0.036 0.000 0.262 302 W C 1.398 177.954 176.519 0.061 0.000 1.282 302 W CA 0.034 57.389 57.345 0.015 0.000 1.386 302 W CB -0.065 29.373 29.460 -0.036 0.000 1.099 302 W HN 0.345 nan 8.180 nan 0.000 0.621 303 L N 1.884 123.311 121.223 0.340 0.000 2.275 303 L HA 0.283 4.600 4.340 -0.037 0.000 0.288 303 L C 0.093 177.099 176.870 0.227 0.000 1.046 303 L CA -0.008 55.022 54.840 0.317 0.000 0.805 303 L CB 1.065 43.298 42.059 0.290 0.000 1.193 303 L HN -0.216 nan 8.230 nan 0.000 0.426 304 D N 4.202 124.738 120.400 0.228 0.000 2.440 304 D HA 0.168 4.786 4.640 -0.037 0.000 0.252 304 D C -0.574 175.822 176.300 0.161 0.000 1.180 304 D CA -0.464 53.646 54.000 0.183 0.000 0.894 304 D CB 1.130 42.063 40.800 0.222 0.000 1.111 304 D HN 0.553 nan 8.370 nan 0.000 0.544 305 Q N 1.391 121.266 119.800 0.124 0.000 2.386 305 Q HA 0.049 4.366 4.340 -0.037 0.000 0.282 305 Q C 1.476 177.527 176.000 0.085 0.000 1.050 305 Q CA -0.350 55.512 55.803 0.099 0.000 0.918 305 Q CB 1.802 30.584 28.738 0.073 0.000 1.266 305 Q HN 0.342 nan 8.270 nan 0.000 0.423 306 V N 0.816 120.771 119.914 0.069 0.000 2.488 306 V HA -0.120 3.977 4.120 -0.037 0.000 0.246 306 V C 0.414 176.537 176.094 0.048 0.000 1.046 306 V CA 1.180 63.512 62.300 0.053 0.000 1.053 306 V CB -0.157 31.691 31.823 0.042 0.000 0.679 306 V HN 0.697 nan 8.190 nan 0.000 0.458 307 N N 2.370 121.097 118.700 0.045 0.000 2.707 307 N HA 0.396 5.114 4.740 -0.037 0.000 0.235 307 N C -0.507 175.022 175.510 0.033 0.000 1.028 307 N CA -0.080 52.991 53.050 0.036 0.000 0.906 307 N CB 1.385 39.892 38.487 0.033 0.000 1.131 307 N HN 0.742 nan 8.380 nan 0.000 0.509 308 Q N 0.000 119.819 119.800 0.032 0.000 2.315 308 Q HA 0.000 4.318 4.340 -0.037 0.000 0.214 308 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 308 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 308 Q HN 0.000 nan 8.270 nan 0.000 0.481