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 3kbm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYQPTPEDR FTFGLWTVGW QGRDPFGDAT RRALDPVESV RRLAELGAHG DATA SEQUENCE VTFHDDDLIP FGSSDSEREE HVKRFRQALD DTGMKVPMAT TNLFTHPVFK DATA SEQUENCE DGGFTANDRD VRRYALRKTI RNIDLAVELG AETYVAWGGR EGAESGGAKD DATA SEQUENCE VRDALDRMKE AFDLLGEYVT SQGYDIRFAI EPKPNEPRGD ILLPTVGHAL DATA SEQUENCE AFIERLERPE LYGVNPEVGH EQMAGLNFPH GIAQALWAGK LFHIDLNGQN DATA SEQUENCE GIKYDQDLRF GAGDLRAAFW LVDLLESAGY SGPRHFDFKP PRTEDFDGVW DATA SEQUENCE ASAAGCMRNY LILKERAAAF RADPEVQEAL RASRLDELAR PTAADGLQAL DATA SEQUENCE LDDRSAFEEF DVDAAAARGM AFERLDQLAM DHLLGARG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.086 176.300 -0.357 0.000 1.140 1 M CA 0.000 55.165 55.300 -0.224 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.101 0.000 1.302 2 N N 0.084 118.498 118.700 -0.477 0.000 2.260 2 N HA 0.587 5.329 4.740 0.003 0.000 0.293 2 N C -1.597 173.610 175.510 -0.504 0.000 1.058 2 N CA -0.318 52.488 53.050 -0.407 0.000 0.824 2 N CB 2.001 40.397 38.487 -0.151 0.000 1.551 2 N HN 0.088 nan 8.380 nan 0.000 0.475 3 Y N 0.742 121.082 120.300 0.067 0.000 2.617 3 Y HA 0.237 4.790 4.550 0.004 0.000 0.328 3 Y C 0.082 176.041 175.900 0.098 0.000 0.946 3 Y CA -0.494 57.661 58.100 0.091 0.000 1.241 3 Y CB 0.183 38.692 38.460 0.081 0.000 1.226 3 Y HN 0.344 nan 8.280 nan 0.000 0.582 4 Q N 3.749 123.651 119.800 0.171 0.000 2.279 4 Q HA 0.262 4.604 4.340 0.003 0.000 0.256 4 Q C -2.594 173.523 176.000 0.195 0.000 0.937 4 Q CA -1.695 54.199 55.803 0.150 0.000 0.933 4 Q CB 1.524 30.317 28.738 0.092 0.000 1.189 4 Q HN 0.206 nan 8.270 nan 0.000 0.417 5 P HA 0.244 nan 4.420 nan 0.000 0.279 5 P C -0.952 176.487 177.300 0.232 0.000 1.252 5 P CA -0.183 63.116 63.100 0.330 0.000 0.811 5 P CB 1.049 33.017 31.700 0.446 0.000 1.035 6 T N -3.119 111.557 114.554 0.203 0.000 2.906 6 T HA 0.419 4.771 4.350 0.003 0.000 0.295 6 T C -2.331 172.443 174.700 0.123 0.000 1.061 6 T CA -2.252 59.929 62.100 0.135 0.000 1.000 6 T CB 1.327 70.244 68.868 0.082 0.000 1.103 6 T HN -0.012 nan 8.240 nan 0.000 0.486 7 P HA -0.176 nan 4.420 nan 0.000 0.218 7 P C 1.035 178.384 177.300 0.082 0.000 1.147 7 P CA 1.285 64.487 63.100 0.169 0.000 0.827 7 P CB -0.052 31.741 31.700 0.156 0.000 0.778 8 E N -1.046 119.157 120.200 0.005 0.000 2.338 8 E HA -0.143 4.209 4.350 0.003 0.000 0.197 8 E C 1.066 177.543 176.600 -0.206 0.000 1.007 8 E CA 0.615 56.965 56.400 -0.084 0.000 0.849 8 E CB -0.608 29.063 29.700 -0.048 0.000 0.774 8 E HN 0.353 nan 8.360 nan 0.000 0.506 9 D N 0.809 121.060 120.400 -0.248 0.000 2.317 9 D HA -0.033 4.609 4.640 0.003 0.000 0.211 9 D C 0.494 176.325 176.300 -0.783 0.000 0.966 9 D CA 0.268 53.947 54.000 -0.536 0.000 0.876 9 D CB 0.167 40.578 40.800 -0.647 0.000 0.927 9 D HN -0.002 nan 8.370 nan 0.000 0.519 10 R N -0.354 119.806 120.500 -0.568 0.000 3.654 10 R HA -0.169 4.173 4.340 0.003 0.000 0.302 10 R C -0.931 175.153 176.300 -0.360 0.000 1.166 10 R CA 0.168 55.894 56.100 -0.624 0.000 0.810 10 R CB -2.341 27.583 30.300 -0.626 0.000 1.323 10 R HN 0.104 nan 8.270 nan 0.000 0.478 11 F N 0.724 120.649 119.950 -0.041 0.000 2.438 11 F HA 0.304 4.832 4.527 0.002 0.000 0.356 11 F C 1.507 177.365 175.800 0.098 0.000 1.099 11 F CA 0.098 58.078 58.000 -0.033 0.000 1.185 11 F CB 1.227 40.319 39.000 0.154 0.000 1.115 11 F HN 0.010 nan 8.300 nan 0.000 0.526 12 T N 0.084 114.721 114.554 0.139 0.000 2.916 12 T HA 0.823 5.175 4.350 0.003 0.000 0.292 12 T C -1.102 173.622 174.700 0.040 0.000 1.055 12 T CA -0.822 61.433 62.100 0.259 0.000 1.009 12 T CB 1.752 70.816 68.868 0.327 0.000 1.118 12 T HN 0.166 nan 8.240 nan 0.000 0.497 13 F N -0.256 119.847 119.950 0.254 0.000 2.569 13 F HA 0.654 5.182 4.527 0.002 0.000 0.312 13 F C 0.812 176.607 175.800 -0.007 0.000 1.109 13 F CA -0.815 57.232 58.000 0.078 0.000 0.919 13 F CB 2.192 41.289 39.000 0.161 0.000 1.211 13 F HN 1.050 nan 8.300 nan 0.000 0.446 14 G N 2.391 111.041 108.800 -0.249 0.000 2.483 14 G HA2 0.338 4.299 3.960 0.003 0.000 0.248 14 G HA3 0.338 4.299 3.960 0.003 0.000 0.248 14 G C 0.862 175.497 174.900 -0.443 0.000 1.248 14 G CA -0.512 44.075 45.100 -0.855 0.000 0.838 14 G HN 0.823 nan 8.290 nan 0.000 0.566 15 L N 0.609 121.837 121.223 0.008 0.000 2.127 15 L HA -0.111 4.231 4.340 0.003 0.000 0.211 15 L C 2.534 179.538 176.870 0.224 0.000 1.089 15 L CA 1.572 56.540 54.840 0.213 0.000 0.757 15 L CB -0.286 41.991 42.059 0.362 0.000 0.899 15 L HN 0.948 nan 8.230 nan 0.000 0.434 16 W N -0.147 121.326 121.300 0.288 0.000 2.825 16 W HA -0.051 4.611 4.660 0.004 0.000 0.243 16 W C 2.175 178.796 176.519 0.171 0.000 1.293 16 W CA 0.876 58.373 57.345 0.252 0.000 1.403 16 W CB -1.197 28.447 29.460 0.307 0.000 1.134 16 W HN 0.067 nan 8.180 nan 0.000 0.666 17 T N -0.647 113.716 114.554 -0.318 0.000 2.815 17 T HA -0.156 4.196 4.350 0.003 0.000 0.244 17 T C 1.864 176.397 174.700 -0.278 0.000 1.040 17 T CA 1.935 63.817 62.100 -0.364 0.000 1.176 17 T CB -1.175 67.448 68.868 -0.408 0.000 0.880 17 T HN 0.275 nan 8.240 nan 0.000 0.414 18 V N 0.308 120.115 119.914 -0.179 0.000 2.759 18 V HA 0.263 4.385 4.120 0.003 0.000 0.256 18 V C 2.560 178.624 176.094 -0.050 0.000 1.080 18 V CA 1.468 63.659 62.300 -0.181 0.000 1.101 18 V CB -1.673 30.054 31.823 -0.160 0.000 0.698 18 V HN 0.633 nan 8.190 nan 0.000 0.477 19 G N -1.215 107.632 108.800 0.078 0.000 2.920 19 G HA2 -0.090 3.872 3.960 0.003 0.000 0.208 19 G HA3 -0.090 3.872 3.960 0.003 0.000 0.208 19 G C 0.257 175.289 174.900 0.220 0.000 1.159 19 G CA -0.356 44.847 45.100 0.171 0.000 0.784 19 G HN 0.648 nan 8.290 nan 0.000 0.535 20 W N 1.752 123.050 121.300 -0.003 0.000 2.308 20 W HA 0.250 4.912 4.660 0.003 0.000 0.324 20 W C 1.122 177.629 176.519 -0.020 0.000 1.387 20 W CA -0.431 56.919 57.345 0.008 0.000 1.250 20 W CB 0.651 30.090 29.460 -0.034 0.000 1.257 20 W HN 0.159 nan 8.180 nan 0.000 0.554 21 Q N 4.064 123.613 119.800 -0.418 0.000 2.451 21 Q HA 0.118 4.460 4.340 0.003 0.000 0.206 21 Q C 1.593 177.083 176.000 -0.849 0.000 0.947 21 Q CA 0.851 56.366 55.803 -0.479 0.000 0.937 21 Q CB 0.212 28.793 28.738 -0.262 0.000 1.025 21 Q HN 0.995 nan 8.270 nan 0.000 0.511 22 G N 1.643 109.355 108.800 -1.812 0.000 2.163 22 G HA2 -0.267 3.695 3.960 0.003 0.000 0.213 22 G HA3 -0.267 3.695 3.960 0.003 0.000 0.213 22 G C 0.038 174.383 174.900 -0.926 0.000 0.991 22 G CA -0.251 43.821 45.100 -1.713 0.000 0.653 22 G HN 0.239 nan 8.290 nan 0.000 0.518 23 R N 1.118 121.231 120.500 -0.646 0.000 2.401 23 R HA 0.455 4.797 4.340 0.003 0.000 0.299 23 R C 0.129 176.510 176.300 0.135 0.000 1.064 23 R CA 0.737 56.741 56.100 -0.161 0.000 1.000 23 R CB 0.262 30.517 30.300 -0.075 0.000 0.973 23 R HN 0.485 nan 8.270 nan 0.000 0.438 24 D N 3.907 124.391 120.400 0.139 0.000 2.714 24 D HA 0.317 4.959 4.640 0.003 0.000 0.278 24 D C -2.143 174.208 176.300 0.085 0.000 1.102 24 D CA -1.657 52.484 54.000 0.234 0.000 1.108 24 D CB 0.731 41.723 40.800 0.320 0.000 1.444 24 D HN 0.183 nan 8.370 nan 0.000 0.568 25 P HA 0.157 nan 4.420 nan 0.000 0.237 25 P C 0.103 177.034 177.300 -0.616 0.000 1.178 25 P CA 0.731 63.640 63.100 -0.318 0.000 0.766 25 P CB -0.075 31.324 31.700 -0.501 0.000 0.876 26 F N -1.376 118.566 119.950 -0.013 0.000 2.729 26 F HA 0.501 5.030 4.527 0.003 0.000 0.315 26 F C 1.193 176.979 175.800 -0.023 0.000 1.102 26 F CA -0.260 57.726 58.000 -0.023 0.000 1.204 26 F CB 0.806 39.783 39.000 -0.038 0.000 1.052 26 F HN -0.163 nan 8.300 nan 0.000 0.551 27 G N -0.796 108.063 108.800 0.098 0.000 2.677 27 G HA2 0.363 4.325 3.960 0.003 0.000 0.291 27 G HA3 0.363 4.325 3.960 0.003 0.000 0.291 27 G C -1.729 173.165 174.900 -0.010 0.000 1.435 27 G CA -0.676 44.451 45.100 0.044 0.000 0.826 27 G HN -0.236 nan 8.290 nan 0.000 0.491 28 D N 0.034 120.414 120.400 -0.034 0.000 2.377 28 D HA 0.502 5.144 4.640 0.003 0.000 0.245 28 D C 0.979 177.210 176.300 -0.116 0.000 1.196 28 D CA 0.345 54.307 54.000 -0.063 0.000 0.962 28 D CB 1.380 42.148 40.800 -0.053 0.000 1.127 28 D HN 0.605 nan 8.370 nan 0.000 0.471 29 A N -0.080 122.654 122.820 -0.143 0.000 2.498 29 A HA 0.249 4.571 4.320 0.003 0.000 0.239 29 A C 1.099 178.562 177.584 -0.201 0.000 1.068 29 A CA 0.224 52.129 52.037 -0.220 0.000 0.766 29 A CB -0.007 18.881 19.000 -0.186 0.000 1.003 29 A HN 0.598 nan 8.150 nan 0.000 0.497 30 T N -0.392 114.003 114.554 -0.264 0.000 3.023 30 T HA 0.314 4.666 4.350 0.003 0.000 0.253 30 T C 0.610 175.156 174.700 -0.256 0.000 1.038 30 T CA -0.001 61.965 62.100 -0.222 0.000 0.962 30 T CB 0.013 68.748 68.868 -0.220 0.000 1.018 30 T HN 0.650 nan 8.240 nan 0.000 0.521 31 R N 1.282 121.602 120.500 -0.301 0.000 2.744 31 R HA 0.597 4.939 4.340 0.003 0.000 0.279 31 R C -0.589 175.626 176.300 -0.142 0.000 0.977 31 R CA -1.093 54.797 56.100 -0.350 0.000 0.906 31 R CB 2.250 32.171 30.300 -0.632 0.000 1.197 31 R HN 0.363 nan 8.270 nan 0.000 0.463 32 R N 0.852 121.373 120.500 0.035 0.000 2.707 32 R HA 0.508 4.849 4.340 0.003 0.000 0.270 32 R C -0.249 176.180 176.300 0.214 0.000 1.083 32 R CA -0.391 55.790 56.100 0.135 0.000 1.182 32 R CB 0.414 30.821 30.300 0.179 0.000 1.084 32 R HN 0.556 nan 8.270 nan 0.000 0.528 33 A N 2.486 125.388 122.820 0.137 0.000 2.498 33 A HA 0.208 4.530 4.320 0.003 0.000 0.239 33 A C -0.050 177.623 177.584 0.149 0.000 1.068 33 A CA -0.443 51.677 52.037 0.137 0.000 0.766 33 A CB 0.014 19.073 19.000 0.097 0.000 1.003 33 A HN 0.616 nan 8.150 nan 0.000 0.497 34 L N 2.226 123.537 121.223 0.148 0.000 2.276 34 L HA 0.181 4.523 4.340 0.003 0.000 0.286 34 L C 0.146 177.076 176.870 0.101 0.000 1.061 34 L CA -0.748 54.142 54.840 0.084 0.000 0.807 34 L CB 1.164 43.284 42.059 0.101 0.000 1.177 34 L HN 0.745 nan 8.230 nan 0.000 0.429 35 D N 6.143 126.589 120.400 0.076 0.000 2.472 35 D HA 0.008 4.650 4.640 0.003 0.000 0.248 35 D C -1.511 174.864 176.300 0.126 0.000 1.174 35 D CA -1.509 52.549 54.000 0.096 0.000 0.883 35 D CB 1.417 42.259 40.800 0.070 0.000 1.149 35 D HN 0.220 nan 8.370 nan 0.000 0.488 36 P HA -0.184 nan 4.420 nan 0.000 0.217 36 P C 1.639 179.079 177.300 0.233 0.000 1.151 36 P CA 0.540 63.759 63.100 0.198 0.000 0.849 36 P CB 0.265 32.058 31.700 0.156 0.000 0.787 37 V N 0.218 120.248 119.914 0.194 0.000 2.343 37 V HA -0.222 3.899 4.120 0.003 0.000 0.247 37 V C 2.650 178.792 176.094 0.079 0.000 1.051 37 V CA 2.120 64.505 62.300 0.142 0.000 1.036 37 V CB -1.121 30.761 31.823 0.098 0.000 0.654 37 V HN 0.125 nan 8.190 nan 0.000 0.451 38 E N 0.352 120.593 120.200 0.068 0.000 2.110 38 E HA -0.187 4.165 4.350 0.003 0.000 0.193 38 E C 2.438 179.062 176.600 0.041 0.000 0.988 38 E CA 1.667 58.082 56.400 0.025 0.000 0.804 38 E CB -0.526 29.183 29.700 0.015 0.000 0.745 38 E HN 0.542 nan 8.360 nan 0.000 0.458 39 S N -0.909 114.875 115.700 0.139 0.000 2.368 39 S HA -0.117 4.355 4.470 0.003 0.000 0.225 39 S C 2.060 176.734 174.600 0.124 0.000 1.030 39 S CA 1.452 59.787 58.200 0.226 0.000 0.999 39 S CB -0.462 62.899 63.200 0.268 0.000 0.844 39 S HN 0.163 nan 8.310 nan 0.000 0.459 40 V N 2.829 122.813 119.914 0.117 0.000 2.343 40 V HA -0.141 3.981 4.120 0.003 0.000 0.247 40 V C 2.836 178.915 176.094 -0.026 0.000 1.051 40 V CA 2.092 64.430 62.300 0.063 0.000 1.036 40 V CB -0.760 31.086 31.823 0.037 0.000 0.654 40 V HN 0.503 nan 8.190 nan 0.000 0.451 41 R N -0.189 120.275 120.500 -0.059 0.000 2.081 41 R HA -0.091 4.251 4.340 0.003 0.000 0.235 41 R C 2.469 178.650 176.300 -0.198 0.000 1.131 41 R CA 1.049 57.083 56.100 -0.110 0.000 0.960 41 R CB -0.447 29.790 30.300 -0.105 0.000 0.856 41 R HN 0.412 nan 8.270 nan 0.000 0.436 42 R N 0.998 121.305 120.500 -0.322 0.000 2.075 42 R HA -0.014 4.327 4.340 0.003 0.000 0.232 42 R C 2.402 178.414 176.300 -0.480 0.000 1.126 42 R CA 0.944 56.669 56.100 -0.624 0.000 0.963 42 R CB -0.610 28.845 30.300 -1.408 0.000 0.858 42 R HN 0.279 nan 8.270 nan 0.000 0.435 43 L N 0.287 121.338 121.223 -0.286 0.000 2.093 43 L HA -0.096 4.246 4.340 0.003 0.000 0.208 43 L C 2.630 179.464 176.870 -0.060 0.000 1.085 43 L CA 1.202 55.959 54.840 -0.139 0.000 0.755 43 L CB -0.591 41.456 42.059 -0.020 0.000 0.904 43 L HN 0.145 nan 8.230 nan 0.000 0.435 44 A N -0.147 122.639 122.820 -0.057 0.000 1.933 44 A HA -0.219 4.103 4.320 0.003 0.000 0.218 44 A C 2.124 179.685 177.584 -0.039 0.000 1.175 44 A CA 1.544 53.567 52.037 -0.023 0.000 0.628 44 A CB -0.406 18.572 19.000 -0.037 0.000 0.814 44 A HN 0.437 nan 8.150 nan 0.000 0.444 45 E N -0.276 119.865 120.200 -0.098 0.000 2.204 45 E HA -0.101 4.251 4.350 0.003 0.000 0.195 45 E C 1.565 178.126 176.600 -0.065 0.000 0.990 45 E CA 0.790 57.134 56.400 -0.093 0.000 0.821 45 E CB -0.219 29.391 29.700 -0.150 0.000 0.750 45 E HN 0.629 nan 8.360 nan 0.000 0.477 46 L N -0.802 120.379 121.223 -0.070 0.000 2.552 46 L HA 0.064 4.406 4.340 0.003 0.000 0.227 46 L C 1.416 178.324 176.870 0.063 0.000 1.146 46 L CA 0.586 55.416 54.840 -0.018 0.000 0.858 46 L CB 0.082 42.119 42.059 -0.035 0.000 0.969 46 L HN 0.338 nan 8.230 nan 0.000 0.451 47 G N -0.496 108.357 108.800 0.087 0.000 2.168 47 G HA2 -0.179 3.782 3.960 0.003 0.000 0.197 47 G HA3 -0.179 3.782 3.960 0.003 0.000 0.197 47 G C 0.344 175.393 174.900 0.250 0.000 0.997 47 G CA -0.160 45.032 45.100 0.154 0.000 0.658 47 G HN 0.430 nan 8.290 nan 0.000 0.513 48 A N -0.424 122.553 122.820 0.261 0.000 2.425 48 A HA 0.627 4.949 4.320 0.003 0.000 0.242 48 A C 0.861 178.631 177.584 0.311 0.000 1.077 48 A CA 1.210 53.481 52.037 0.390 0.000 0.781 48 A CB 0.384 19.629 19.000 0.407 0.000 1.020 48 A HN 1.154 nan 8.150 nan 0.000 0.494 49 H N 0.132 119.341 119.070 0.231 0.000 2.486 49 H HA 0.415 4.973 4.556 0.003 0.000 0.287 49 H C 0.755 176.158 175.328 0.125 0.000 1.010 49 H CA 1.409 57.533 56.048 0.127 0.000 1.324 49 H CB 0.322 30.123 29.762 0.066 0.000 1.446 49 H HN 0.984 nan 8.280 nan 0.000 0.537 50 G N -0.751 108.136 108.800 0.145 0.000 2.342 50 G HA2 0.414 4.375 3.960 0.003 0.000 0.297 50 G HA3 0.414 4.375 3.960 0.003 0.000 0.297 50 G C -1.549 173.505 174.900 0.257 0.000 1.313 50 G CA -0.337 44.812 45.100 0.082 0.000 0.830 50 G HN 0.571 nan 8.290 nan 0.000 0.506 51 V N -2.297 117.775 119.914 0.264 0.000 3.074 51 V HA 0.989 5.110 4.120 0.003 0.000 0.314 51 V C 0.190 176.517 176.094 0.388 0.000 1.117 51 V CA -0.023 62.490 62.300 0.355 0.000 1.014 51 V CB 1.310 33.361 31.823 0.380 0.000 1.057 51 V HN 1.653 nan 8.190 nan 0.000 0.438 52 T N -0.360 114.430 114.554 0.395 0.000 2.926 52 T HA 0.935 5.287 4.350 0.003 0.000 0.289 52 T C -0.860 174.186 174.700 0.576 0.000 1.054 52 T CA -0.560 61.772 62.100 0.387 0.000 1.015 52 T CB 1.997 70.998 68.868 0.221 0.000 1.167 52 T HN 1.857 nan 8.240 nan 0.000 0.526 53 F N -1.631 118.528 119.950 0.348 0.000 2.641 53 F HA 0.703 5.232 4.527 0.003 0.000 0.308 53 F C -1.030 174.856 175.800 0.144 0.000 1.105 53 F CA -1.409 56.809 58.000 0.364 0.000 0.964 53 F CB 0.401 39.492 39.000 0.150 0.000 1.294 53 F HN 0.707 nan 8.300 nan 0.000 0.442 54 H N 1.522 120.746 119.070 0.257 0.000 2.551 54 H HA 0.215 4.773 4.556 0.003 0.000 0.358 54 H C 0.632 176.133 175.328 0.289 0.000 1.151 54 H CA 0.457 56.531 56.048 0.044 0.000 1.374 54 H CB 0.834 30.587 29.762 -0.014 0.000 1.473 54 H HN 0.694 nan 8.280 nan 0.000 0.574 55 D N 0.827 121.425 120.400 0.330 0.000 2.133 55 D HA -0.231 4.411 4.640 0.003 0.000 0.192 55 D C 0.742 177.198 176.300 0.260 0.000 1.001 55 D CA 1.572 55.784 54.000 0.353 0.000 0.844 55 D CB -0.304 40.636 40.800 0.233 0.000 0.944 55 D HN 0.524 nan 8.370 nan 0.000 0.447 56 D N 0.184 120.709 120.400 0.208 0.000 2.348 56 D HA -0.059 4.583 4.640 0.003 0.000 0.216 56 D C 1.252 177.637 176.300 0.142 0.000 0.970 56 D CA 0.527 54.618 54.000 0.151 0.000 0.889 56 D CB -0.142 40.724 40.800 0.111 0.000 0.912 56 D HN 0.304 nan 8.370 nan 0.000 0.524 57 D N -0.048 120.488 120.400 0.228 0.000 2.183 57 D HA -0.080 4.562 4.640 0.003 0.000 0.203 57 D C 2.025 178.382 176.300 0.095 0.000 0.969 57 D CA 0.305 54.441 54.000 0.227 0.000 0.842 57 D CB 0.181 41.225 40.800 0.406 0.000 0.957 57 D HN 0.198 nan 8.370 nan 0.000 0.484 58 L N 0.059 121.299 121.223 0.028 0.000 2.145 58 L HA 0.194 4.535 4.340 0.003 0.000 0.201 58 L C 0.413 177.163 176.870 -0.199 0.000 1.075 58 L CA 0.990 55.715 54.840 -0.191 0.000 0.773 58 L CB 0.227 42.023 42.059 -0.439 0.000 0.936 58 L HN -0.196 nan 8.230 nan 0.000 0.451 59 I N 1.120 121.606 120.570 -0.140 0.000 2.390 59 I HA 0.318 4.490 4.170 0.003 0.000 0.283 59 I C -2.235 173.803 176.117 -0.131 0.000 1.016 59 I CA -1.954 59.218 61.300 -0.214 0.000 1.151 59 I CB 1.112 39.063 38.000 -0.082 0.000 1.293 59 I HN -0.006 nan 8.210 nan 0.000 0.458 60 P HA -0.085 nan 4.420 nan 0.000 0.265 60 P C -0.269 177.062 177.300 0.051 0.000 1.187 60 P CA -0.059 63.021 63.100 -0.033 0.000 0.766 60 P CB 0.285 31.953 31.700 -0.053 0.000 0.820 61 F N 2.892 122.848 119.950 0.011 0.000 2.612 61 F HA 0.219 4.748 4.527 0.003 0.000 0.389 61 F C 1.546 177.370 175.800 0.041 0.000 1.055 61 F CA 1.977 60.004 58.000 0.043 0.000 1.232 61 F CB -0.315 38.736 39.000 0.085 0.000 1.044 61 F HN 0.670 nan 8.300 nan 0.000 0.560 62 G N 2.952 111.455 108.800 -0.495 0.000 2.141 62 G HA2 -0.244 3.717 3.960 0.003 0.000 0.231 62 G HA3 -0.244 3.717 3.960 0.003 0.000 0.231 62 G C 0.178 175.001 174.900 -0.129 0.000 0.984 62 G CA 0.012 44.922 45.100 -0.317 0.000 0.660 62 G HN 0.821 nan 8.290 nan 0.000 0.525 63 S N 0.876 116.516 115.700 -0.101 0.000 2.562 63 S HA 0.525 4.996 4.470 0.003 0.000 0.281 63 S C 1.093 175.678 174.600 -0.024 0.000 1.333 63 S CA 0.281 58.465 58.200 -0.028 0.000 1.052 63 S CB 1.095 64.289 63.200 -0.010 0.000 0.884 63 S HN 1.447 nan 8.310 nan 0.000 0.506 64 S N 1.926 117.631 115.700 0.009 0.000 2.584 64 S HA 0.115 4.587 4.470 0.003 0.000 0.270 64 S C 0.801 175.413 174.600 0.019 0.000 1.346 64 S CA -0.676 57.530 58.200 0.009 0.000 1.018 64 S CB 0.414 63.625 63.200 0.019 0.000 0.899 64 S HN 0.710 nan 8.310 nan 0.000 0.542 65 D N 0.935 121.344 120.400 0.014 0.000 2.190 65 D HA -0.147 4.495 4.640 0.003 0.000 0.200 65 D C 1.999 178.320 176.300 0.034 0.000 0.992 65 D CA 1.608 55.621 54.000 0.023 0.000 0.854 65 D CB -0.081 40.731 40.800 0.020 0.000 0.936 65 D HN 0.629 nan 8.370 nan 0.000 0.462 66 S N 0.854 116.573 115.700 0.032 0.000 2.344 66 S HA -0.183 4.289 4.470 0.003 0.000 0.217 66 S C 1.783 176.411 174.600 0.047 0.000 1.033 66 S CA 1.329 59.548 58.200 0.032 0.000 1.017 66 S CB -0.071 63.144 63.200 0.024 0.000 0.941 66 S HN 0.219 nan 8.310 nan 0.000 0.430 67 E N 0.788 121.029 120.200 0.067 0.000 2.204 67 E HA -0.138 4.214 4.350 0.003 0.000 0.195 67 E C 2.295 179.027 176.600 0.221 0.000 0.990 67 E CA 0.813 57.284 56.400 0.118 0.000 0.821 67 E CB -0.218 29.582 29.700 0.166 0.000 0.750 67 E HN 0.517 nan 8.360 nan 0.000 0.477 68 R N 1.546 122.137 120.500 0.151 0.000 2.082 68 R HA -0.224 4.118 4.340 0.003 0.000 0.234 68 R C 2.148 178.521 176.300 0.122 0.000 1.136 68 R CA 1.753 57.934 56.100 0.134 0.000 0.935 68 R CB -0.117 30.223 30.300 0.066 0.000 0.842 68 R HN 0.146 nan 8.270 nan 0.000 0.430 69 E N -0.123 120.123 120.200 0.077 0.000 2.114 69 E HA -0.280 4.072 4.350 0.003 0.000 0.199 69 E C 1.866 178.493 176.600 0.045 0.000 1.008 69 E CA 1.879 58.313 56.400 0.056 0.000 0.810 69 E CB -0.025 29.698 29.700 0.039 0.000 0.739 69 E HN 0.330 nan 8.360 nan 0.000 0.456 70 E N 0.058 120.269 120.200 0.019 0.000 2.051 70 E HA -0.192 4.160 4.350 0.003 0.000 0.192 70 E C 1.918 178.475 176.600 -0.071 0.000 0.991 70 E CA 1.440 57.808 56.400 -0.053 0.000 0.799 70 E CB -0.203 29.419 29.700 -0.129 0.000 0.748 70 E HN 0.377 nan 8.360 nan 0.000 0.449 71 H N -0.716 118.367 119.070 0.021 0.000 2.389 71 H HA -0.045 4.513 4.556 0.003 0.000 0.299 71 H C 2.161 177.506 175.328 0.029 0.000 1.081 71 H CA 1.540 57.597 56.048 0.016 0.000 1.345 71 H CB -0.017 29.739 29.762 -0.009 0.000 1.393 71 H HN 0.115 nan 8.280 nan 0.000 0.520 72 V N 1.010 121.007 119.914 0.137 0.000 2.358 72 V HA -0.209 3.913 4.120 0.003 0.000 0.246 72 V C 2.583 178.761 176.094 0.140 0.000 1.047 72 V CA 1.688 64.058 62.300 0.118 0.000 1.035 72 V CB -0.334 31.540 31.823 0.084 0.000 0.658 72 V HN 0.263 nan 8.190 nan 0.000 0.452 73 K N 0.249 120.700 120.400 0.085 0.000 2.032 73 K HA -0.204 4.118 4.320 0.003 0.000 0.209 73 K C 2.333 178.967 176.600 0.056 0.000 1.048 73 K CA 1.635 57.955 56.287 0.054 0.000 0.927 73 K CB -0.126 32.388 32.500 0.024 0.000 0.712 73 K HN 0.413 nan 8.250 nan 0.000 0.441 74 R N -0.693 119.845 120.500 0.064 0.000 2.092 74 R HA -0.119 4.222 4.340 0.003 0.000 0.231 74 R C 2.304 178.675 176.300 0.118 0.000 1.119 74 R CA 1.353 57.492 56.100 0.065 0.000 0.970 74 R CB -0.546 29.784 30.300 0.049 0.000 0.864 74 R HN 0.192 nan 8.270 nan 0.000 0.440 75 F N 2.397 122.342 119.950 -0.009 0.000 2.051 75 F HA -0.190 4.338 4.527 0.003 0.000 0.296 75 F C 2.615 178.402 175.800 -0.021 0.000 1.122 75 F CA 1.617 59.606 58.000 -0.018 0.000 1.201 75 F CB -0.337 38.632 39.000 -0.051 0.000 0.978 75 F HN -0.217 nan 8.300 nan 0.000 0.472 76 R N 0.522 121.013 120.500 -0.015 0.000 2.103 76 R HA -0.252 4.089 4.340 0.003 0.000 0.242 76 R C 2.226 178.455 176.300 -0.118 0.000 1.142 76 R CA 2.016 58.055 56.100 -0.101 0.000 0.960 76 R CB -0.892 29.411 30.300 0.006 0.000 0.858 76 R HN 0.370 nan 8.270 nan 0.000 0.439 77 Q N -0.307 119.455 119.800 -0.064 0.000 2.119 77 Q HA 0.063 4.405 4.340 0.003 0.000 0.201 77 Q C 1.897 177.844 176.000 -0.088 0.000 0.972 77 Q CA 2.083 57.851 55.803 -0.059 0.000 0.847 77 Q CB -0.462 28.260 28.738 -0.027 0.000 0.903 77 Q HN 0.436 nan 8.270 nan 0.000 0.433 78 A N -0.040 122.714 122.820 -0.110 0.000 1.933 78 A HA -0.115 4.207 4.320 0.003 0.000 0.218 78 A C 2.051 179.525 177.584 -0.184 0.000 1.175 78 A CA 1.323 53.284 52.037 -0.126 0.000 0.628 78 A CB -0.679 18.259 19.000 -0.103 0.000 0.814 78 A HN 0.441 nan 8.150 nan 0.000 0.444 79 L N -0.624 120.427 121.223 -0.287 0.000 2.093 79 L HA -0.155 4.187 4.340 0.003 0.000 0.208 79 L C 1.913 178.688 176.870 -0.157 0.000 1.085 79 L CA 1.271 55.950 54.840 -0.268 0.000 0.755 79 L CB -0.627 41.223 42.059 -0.348 0.000 0.904 79 L HN 0.256 nan 8.230 nan 0.000 0.435 80 D N -0.046 120.277 120.400 -0.129 0.000 2.144 80 D HA -0.155 4.487 4.640 0.003 0.000 0.200 80 D C 1.748 178.006 176.300 -0.071 0.000 0.978 80 D CA 1.031 54.980 54.000 -0.084 0.000 0.833 80 D CB -0.161 40.600 40.800 -0.065 0.000 0.961 80 D HN 0.257 nan 8.370 nan 0.000 0.470 81 D N -0.494 119.862 120.400 -0.074 0.000 2.178 81 D HA -0.081 4.561 4.640 0.003 0.000 0.202 81 D C 2.031 178.295 176.300 -0.059 0.000 0.974 81 D CA 1.426 55.390 54.000 -0.059 0.000 0.841 81 D CB -0.070 40.696 40.800 -0.057 0.000 0.953 81 D HN 0.350 nan 8.370 nan 0.000 0.478 82 T N -4.603 109.908 114.554 -0.072 0.000 2.990 82 T HA 0.364 4.716 4.350 0.003 0.000 0.250 82 T C 1.661 176.325 174.700 -0.061 0.000 1.041 82 T CA 0.601 62.662 62.100 -0.064 0.000 1.010 82 T CB 0.889 69.714 68.868 -0.072 0.000 1.003 82 T HN 0.142 nan 8.240 nan 0.000 0.499 83 G N 1.998 110.754 108.800 -0.073 0.000 2.143 83 G HA2 -0.220 3.742 3.960 0.003 0.000 0.249 83 G HA3 -0.220 3.742 3.960 0.003 0.000 0.249 83 G C 0.110 174.951 174.900 -0.098 0.000 0.981 83 G CA 0.186 45.244 45.100 -0.071 0.000 0.665 83 G HN 0.486 nan 8.290 nan 0.000 0.528 84 M N 0.207 119.739 119.600 -0.112 0.000 2.242 84 M HA 0.339 4.821 4.480 0.003 0.000 0.344 84 M C 0.717 176.918 176.300 -0.164 0.000 1.140 84 M CA 0.322 55.541 55.300 -0.135 0.000 1.160 84 M CB 0.796 33.340 32.600 -0.092 0.000 1.491 84 M HN 0.027 nan 8.290 nan 0.000 0.459 85 K N 1.553 121.819 120.400 -0.223 0.000 2.211 85 K HA 0.638 4.960 4.320 0.003 0.000 0.237 85 K C -0.912 175.676 176.600 -0.020 0.000 1.002 85 K CA -0.739 55.455 56.287 -0.156 0.000 0.885 85 K CB 1.719 34.069 32.500 -0.251 0.000 1.136 85 K HN 0.424 nan 8.250 nan 0.000 0.448 86 V N 3.352 123.306 119.914 0.067 0.000 2.315 86 V HA 0.153 4.275 4.120 0.003 0.000 0.265 86 V C -2.010 174.182 176.094 0.163 0.000 1.019 86 V CA -1.131 61.286 62.300 0.195 0.000 0.824 86 V CB 1.076 33.094 31.823 0.325 0.000 1.072 86 V HN 0.572 nan 8.190 nan 0.000 0.448 87 P HA 0.119 nan 4.420 nan 0.000 0.240 87 P C 0.204 177.547 177.300 0.072 0.000 1.190 87 P CA 0.615 63.785 63.100 0.117 0.000 0.781 87 P CB 0.477 32.271 31.700 0.156 0.000 0.931 88 M N -0.099 119.523 119.600 0.036 0.000 2.421 88 M HA 0.679 5.161 4.480 0.003 0.000 0.287 88 M C -2.049 174.118 176.300 -0.221 0.000 1.183 88 M CA -0.944 54.278 55.300 -0.131 0.000 0.916 88 M CB 2.589 35.009 32.600 -0.300 0.000 1.701 88 M HN -0.161 nan 8.290 nan 0.000 0.470 89 A N 2.103 124.675 122.820 -0.414 0.000 2.532 89 A HA 0.952 5.274 4.320 0.003 0.000 0.290 89 A C -0.951 176.006 177.584 -1.045 0.000 1.143 89 A CA -0.449 51.124 52.037 -0.773 0.000 0.728 89 A CB 2.005 20.496 19.000 -0.848 0.000 1.317 89 A HN 0.887 nan 8.150 nan 0.000 0.414 90 T N -1.044 112.908 114.554 -1.003 0.000 2.762 90 T HA 0.668 5.020 4.350 0.003 0.000 0.301 90 T C -1.110 173.365 174.700 -0.375 0.000 1.299 90 T CA -0.012 61.557 62.100 -0.886 0.000 1.005 90 T CB 1.496 69.980 68.868 -0.641 0.000 1.377 90 T HN 0.888 nan 8.240 nan 0.000 0.504 91 T N 3.050 117.575 114.554 -0.048 0.000 2.855 91 T HA 0.471 4.823 4.350 0.003 0.000 0.281 91 T C -0.311 174.469 174.700 0.134 0.000 1.007 91 T CA -0.747 61.421 62.100 0.114 0.000 1.009 91 T CB 1.036 69.991 68.868 0.145 0.000 0.983 91 T HN 0.542 nan 8.240 nan 0.000 0.455 92 N N 2.927 121.627 118.700 0.000 0.000 2.439 92 N HA 0.174 4.916 4.740 0.003 0.000 0.243 92 N C -0.478 174.740 175.510 -0.487 0.000 1.088 92 N CA -0.300 52.511 53.050 -0.398 0.000 0.940 92 N CB 0.044 38.204 38.487 -0.545 0.000 1.180 92 N HN 0.567 nan 8.380 nan 0.000 0.505 93 L N 4.577 125.473 121.223 -0.544 0.000 3.154 93 L HA 0.280 4.622 4.340 0.003 0.000 0.266 93 L C 0.049 176.590 176.870 -0.548 0.000 1.300 93 L CA -0.180 54.079 54.840 -0.969 0.000 1.028 93 L CB -0.350 41.160 42.059 -0.914 0.000 1.412 93 L HN 0.485 nan 8.230 nan 0.000 0.564 94 F N -5.389 114.452 119.950 -0.181 0.000 2.897 94 F HA 0.238 4.767 4.527 0.003 0.000 0.364 94 F C 1.601 177.459 175.800 0.097 0.000 0.940 94 F CA -0.219 57.760 58.000 -0.037 0.000 1.106 94 F CB -0.151 38.800 39.000 -0.081 0.000 1.034 94 F HN -0.256 nan 8.300 nan 0.000 0.583 95 T N -0.376 114.096 114.554 -0.137 0.000 2.852 95 T HA -0.044 4.308 4.350 0.003 0.000 0.256 95 T C 0.634 175.331 174.700 -0.006 0.000 1.038 95 T CA 0.963 63.055 62.100 -0.013 0.000 1.141 95 T CB -0.483 68.300 68.868 -0.142 0.000 0.869 95 T HN 0.272 nan 8.240 nan 0.000 0.439 96 H N 2.461 121.479 119.070 -0.087 0.000 2.928 96 H HA 0.030 4.588 4.556 0.003 0.000 0.338 96 H C -1.834 173.376 175.328 -0.196 0.000 1.047 96 H CA -1.452 54.442 56.048 -0.258 0.000 1.435 96 H CB 1.313 30.760 29.762 -0.525 0.000 1.428 96 H HN -0.020 nan 8.280 nan 0.000 0.590 97 P HA -0.197 nan 4.420 nan 0.000 0.218 97 P C 1.596 178.834 177.300 -0.102 0.000 1.146 97 P CA 0.701 63.650 63.100 -0.251 0.000 0.820 97 P CB 0.207 31.695 31.700 -0.353 0.000 0.778 98 V N -1.704 118.229 119.914 0.031 0.000 2.759 98 V HA -0.154 3.967 4.120 0.003 0.000 0.256 98 V C 1.103 177.003 176.094 -0.323 0.000 1.080 98 V CA 1.494 63.644 62.300 -0.251 0.000 1.101 98 V CB -1.048 30.461 31.823 -0.523 0.000 0.698 98 V HN -0.046 nan 8.190 nan 0.000 0.477 99 F N 0.935 120.922 119.950 0.061 0.000 2.660 99 F HA 0.234 4.763 4.527 0.003 0.000 0.297 99 F C 1.966 177.761 175.800 -0.009 0.000 1.132 99 F CA -0.040 57.970 58.000 0.018 0.000 1.372 99 F CB -0.601 38.402 39.000 0.004 0.000 1.003 99 F HN 0.268 nan 8.300 nan 0.000 0.524 100 K N -0.308 120.143 120.400 0.085 0.000 2.280 100 K HA -0.191 4.131 4.320 0.003 0.000 0.202 100 K C 0.690 177.309 176.600 0.032 0.000 1.047 100 K CA 1.933 58.245 56.287 0.043 0.000 0.942 100 K CB -0.149 32.349 32.500 -0.004 0.000 0.739 100 K HN 0.172 nan 8.250 nan 0.000 0.457 101 D N 0.378 120.802 120.400 0.041 0.000 2.424 101 D HA 0.208 4.850 4.640 0.003 0.000 0.220 101 D C -0.001 176.317 176.300 0.030 0.000 1.150 101 D CA 0.635 54.648 54.000 0.022 0.000 0.831 101 D CB 0.784 41.593 40.800 0.014 0.000 0.981 101 D HN 0.491 nan 8.370 nan 0.000 0.500 102 G N -1.937 106.901 108.800 0.063 0.000 2.408 102 G HA2 0.227 4.188 3.960 0.003 0.000 0.682 102 G HA3 0.227 4.188 3.960 0.003 0.000 0.682 102 G C 0.482 175.455 174.900 0.122 0.000 1.303 102 G CA -0.331 44.783 45.100 0.024 0.000 0.966 102 G HN 0.282 nan 8.290 nan 0.000 0.560 103 G N -1.512 107.268 108.800 -0.032 0.000 2.710 103 G HA2 0.439 4.401 3.960 0.003 0.000 0.215 103 G HA3 0.439 4.401 3.960 0.003 0.000 0.215 103 G C 1.301 176.262 174.900 0.101 0.000 1.345 103 G CA 1.102 46.189 45.100 -0.020 0.000 0.812 103 G HN 0.518 nan 8.290 nan 0.000 0.606 104 F N 2.234 122.131 119.950 -0.089 0.000 2.407 104 F HA 0.137 4.666 4.527 0.003 0.000 0.299 104 F C 2.538 178.301 175.800 -0.060 0.000 1.097 104 F CA 1.238 59.176 58.000 -0.103 0.000 1.422 104 F CB -0.504 38.375 39.000 -0.200 0.000 1.067 104 F HN 0.271 nan 8.300 nan 0.000 0.539 105 T N -2.805 111.819 114.554 0.117 0.000 3.200 105 T HA 0.637 4.989 4.350 0.003 0.000 0.284 105 T C 0.573 175.300 174.700 0.045 0.000 1.009 105 T CA -0.099 62.039 62.100 0.064 0.000 0.907 105 T CB -0.548 68.335 68.868 0.025 0.000 1.120 105 T HN 0.100 nan 8.240 nan 0.000 0.534 106 A N 1.907 124.767 122.820 0.066 0.000 2.561 106 A HA 0.262 4.583 4.320 0.003 0.000 0.234 106 A C 1.379 178.991 177.584 0.047 0.000 1.055 106 A CA -0.234 51.840 52.037 0.063 0.000 0.756 106 A CB 0.033 19.095 19.000 0.103 0.000 0.986 106 A HN 0.397 nan 8.150 nan 0.000 0.505 107 N N 0.819 119.538 118.700 0.030 0.000 2.244 107 N HA -0.068 4.674 4.740 0.003 0.000 0.183 107 N C -0.172 175.353 175.510 0.024 0.000 1.016 107 N CA 0.956 54.020 53.050 0.022 0.000 0.866 107 N CB -0.121 38.374 38.487 0.012 0.000 0.980 107 N HN 0.665 nan 8.380 nan 0.000 0.430 108 D N 0.704 121.120 120.400 0.027 0.000 2.358 108 D HA -0.010 4.632 4.640 0.003 0.000 0.258 108 D C 1.247 177.570 176.300 0.039 0.000 1.223 108 D CA 0.028 54.042 54.000 0.024 0.000 0.886 108 D CB 1.256 42.065 40.800 0.014 0.000 1.120 108 D HN 0.167 nan 8.370 nan 0.000 0.482 109 R N 2.636 123.155 120.500 0.032 0.000 2.096 109 R HA -0.162 4.180 4.340 0.003 0.000 0.235 109 R C 1.130 177.460 176.300 0.051 0.000 1.127 109 R CA 1.506 57.629 56.100 0.039 0.000 0.968 109 R CB 0.177 30.492 30.300 0.025 0.000 0.861 109 R HN 0.397 nan 8.270 nan 0.000 0.440 110 D N -0.289 120.135 120.400 0.040 0.000 2.219 110 D HA -0.111 4.530 4.640 0.003 0.000 0.205 110 D C 1.804 178.156 176.300 0.087 0.000 0.970 110 D CA 0.701 54.730 54.000 0.049 0.000 0.851 110 D CB -0.330 40.481 40.800 0.018 0.000 0.943 110 D HN 0.173 nan 8.370 nan 0.000 0.488 111 V N 0.775 120.739 119.914 0.083 0.000 2.453 111 V HA -0.149 3.973 4.120 0.003 0.000 0.247 111 V C 2.620 178.863 176.094 0.248 0.000 1.048 111 V CA 1.464 63.851 62.300 0.146 0.000 1.049 111 V CB -0.459 31.427 31.823 0.105 0.000 0.672 111 V HN 0.164 nan 8.190 nan 0.000 0.457 112 R N 0.046 120.653 120.500 0.179 0.000 2.096 112 R HA -0.115 4.227 4.340 0.003 0.000 0.235 112 R C 2.484 178.884 176.300 0.167 0.000 1.127 112 R CA 1.320 57.531 56.100 0.185 0.000 0.968 112 R CB -0.375 29.995 30.300 0.117 0.000 0.861 112 R HN 0.472 nan 8.270 nan 0.000 0.440 113 R N -0.289 120.291 120.500 0.132 0.000 2.075 113 R HA -0.157 4.185 4.340 0.003 0.000 0.232 113 R C 2.161 178.544 176.300 0.140 0.000 1.126 113 R CA 1.456 57.615 56.100 0.098 0.000 0.963 113 R CB -0.429 29.916 30.300 0.075 0.000 0.858 113 R HN 0.253 nan 8.270 nan 0.000 0.435 114 Y N 1.341 121.692 120.300 0.085 0.000 2.181 114 Y HA -0.203 4.349 4.550 0.003 0.000 0.288 114 Y C 2.237 178.246 175.900 0.183 0.000 1.146 114 Y CA 1.237 59.402 58.100 0.108 0.000 1.164 114 Y CB -0.325 38.190 38.460 0.092 0.000 0.982 114 Y HN 0.048 nan 8.280 nan 0.000 0.515 115 A N 0.250 123.224 122.820 0.257 0.000 1.902 115 A HA -0.165 4.157 4.320 0.003 0.000 0.217 115 A C 2.292 179.953 177.584 0.129 0.000 1.181 115 A CA 1.861 54.002 52.037 0.173 0.000 0.623 115 A CB -1.113 18.035 19.000 0.247 0.000 0.818 115 A HN 0.560 nan 8.150 nan 0.000 0.443 116 L N -1.095 120.198 121.223 0.117 0.000 2.027 116 L HA -0.159 4.183 4.340 0.003 0.000 0.206 116 L C 2.864 179.685 176.870 -0.081 0.000 1.074 116 L CA 1.023 55.862 54.840 -0.003 0.000 0.745 116 L CB -0.393 41.602 42.059 -0.107 0.000 0.898 116 L HN 0.256 nan 8.230 nan 0.000 0.433 117 R N 0.217 120.656 120.500 -0.102 0.000 2.081 117 R HA -0.193 4.149 4.340 0.003 0.000 0.235 117 R C 2.167 178.364 176.300 -0.171 0.000 1.131 117 R CA 1.272 57.288 56.100 -0.140 0.000 0.960 117 R CB -0.543 29.694 30.300 -0.105 0.000 0.856 117 R HN 0.358 nan 8.270 nan 0.000 0.436 118 K N 0.133 120.384 120.400 -0.248 0.000 2.097 118 K HA -0.091 4.231 4.320 0.003 0.000 0.206 118 K C 1.764 178.323 176.600 -0.068 0.000 1.049 118 K CA 1.681 57.841 56.287 -0.212 0.000 0.933 118 K CB 0.064 32.382 32.500 -0.303 0.000 0.717 118 K HN 0.053 nan 8.250 nan 0.000 0.442 119 T N 1.371 115.909 114.554 -0.028 0.000 2.737 119 T HA -0.086 4.266 4.350 0.003 0.000 0.265 119 T C 1.826 176.501 174.700 -0.042 0.000 1.038 119 T CA 1.436 63.565 62.100 0.047 0.000 1.144 119 T CB -0.136 68.818 68.868 0.145 0.000 0.866 119 T HN 0.169 nan 8.240 nan 0.000 0.434 120 I N 0.671 121.164 120.570 -0.129 0.000 2.226 120 I HA -0.179 3.993 4.170 0.003 0.000 0.245 120 I C 2.785 178.832 176.117 -0.116 0.000 1.100 120 I CA 1.240 62.389 61.300 -0.251 0.000 1.374 120 I CB -0.299 37.391 38.000 -0.516 0.000 1.057 120 I HN 0.101 nan 8.210 nan 0.000 0.413 121 R N 0.926 121.384 120.500 -0.069 0.000 2.105 121 R HA -0.237 4.105 4.340 0.003 0.000 0.239 121 R C 2.042 178.384 176.300 0.069 0.000 1.135 121 R CA 2.027 58.133 56.100 0.010 0.000 0.967 121 R CB -0.228 30.069 30.300 -0.004 0.000 0.861 121 R HN 0.272 nan 8.270 nan 0.000 0.442 122 N N -0.141 118.609 118.700 0.083 0.000 2.354 122 N HA 0.000 4.742 4.740 0.003 0.000 0.179 122 N C 1.461 177.063 175.510 0.153 0.000 1.021 122 N CA 0.798 53.957 53.050 0.181 0.000 0.887 122 N CB 0.084 38.736 38.487 0.276 0.000 0.974 122 N HN 0.235 nan 8.380 nan 0.000 0.437 123 I N 0.277 120.820 120.570 -0.045 0.000 2.252 123 I HA -0.228 3.943 4.170 0.003 0.000 0.245 123 I C 1.379 177.488 176.117 -0.013 0.000 1.102 123 I CA 0.942 62.138 61.300 -0.173 0.000 1.385 123 I CB -0.203 37.677 38.000 -0.199 0.000 1.064 123 I HN 0.104 nan 8.210 nan 0.000 0.414 124 D N 0.709 121.173 120.400 0.106 0.000 2.104 124 D HA -0.203 4.439 4.640 0.003 0.000 0.194 124 D C 1.996 178.324 176.300 0.046 0.000 0.994 124 D CA 1.203 55.261 54.000 0.098 0.000 0.830 124 D CB -0.380 40.545 40.800 0.209 0.000 0.959 124 D HN 0.155 nan 8.370 nan 0.000 0.452 125 L N 0.796 122.093 121.223 0.123 0.000 2.046 125 L HA -0.089 4.253 4.340 0.003 0.000 0.208 125 L C 2.074 179.071 176.870 0.211 0.000 1.077 125 L CA 1.801 56.745 54.840 0.173 0.000 0.747 125 L CB -0.886 41.316 42.059 0.240 0.000 0.896 125 L HN -0.012 nan 8.230 nan 0.000 0.432 126 A N -1.104 121.851 122.820 0.225 0.000 1.858 126 A HA -0.171 4.151 4.320 0.003 0.000 0.216 126 A C 2.300 179.937 177.584 0.089 0.000 1.190 126 A CA 2.143 54.319 52.037 0.233 0.000 0.617 126 A CB -1.223 17.929 19.000 0.253 0.000 0.827 126 A HN 0.285 nan 8.150 nan 0.000 0.443 127 V N 0.094 119.958 119.914 -0.083 0.000 2.332 127 V HA -0.296 3.826 4.120 0.003 0.000 0.248 127 V C 2.556 178.594 176.094 -0.093 0.000 1.055 127 V CA 2.437 64.615 62.300 -0.203 0.000 1.038 127 V CB -0.690 30.762 31.823 -0.618 0.000 0.651 127 V HN 0.764 nan 8.190 nan 0.000 0.450 128 E N -0.179 119.994 120.200 -0.046 0.000 2.110 128 E HA -0.200 4.152 4.350 0.003 0.000 0.193 128 E C 1.981 178.612 176.600 0.052 0.000 0.988 128 E CA 1.137 57.545 56.400 0.013 0.000 0.804 128 E CB -0.085 29.641 29.700 0.043 0.000 0.745 128 E HN 0.588 nan 8.360 nan 0.000 0.458 129 L N -0.718 120.569 121.223 0.106 0.000 2.599 129 L HA 0.131 4.473 4.340 0.003 0.000 0.230 129 L C 1.362 178.293 176.870 0.100 0.000 1.141 129 L CA 0.485 55.405 54.840 0.134 0.000 0.877 129 L CB 0.136 42.350 42.059 0.258 0.000 1.009 129 L HN 0.393 nan 8.230 nan 0.000 0.447 130 G N -0.011 108.826 108.800 0.062 0.000 2.131 130 G HA2 -0.221 3.741 3.960 0.003 0.000 0.223 130 G HA3 -0.221 3.741 3.960 0.003 0.000 0.223 130 G C 0.329 175.255 174.900 0.044 0.000 0.990 130 G CA -0.097 45.025 45.100 0.036 0.000 0.671 130 G HN 0.471 nan 8.290 nan 0.000 0.521 131 A N -0.273 122.585 122.820 0.064 0.000 2.425 131 A HA 0.675 4.996 4.320 0.003 0.000 0.249 131 A C 1.007 178.592 177.584 0.003 0.000 1.084 131 A CA 0.933 53.001 52.037 0.053 0.000 0.781 131 A CB 0.330 19.372 19.000 0.069 0.000 1.019 131 A HN 0.501 nan 8.150 nan 0.000 0.490 132 E N 0.386 120.583 120.200 -0.004 0.000 2.364 132 E HA 0.069 4.421 4.350 0.003 0.000 0.196 132 E C -0.299 176.267 176.600 -0.058 0.000 0.990 132 E CA 0.669 57.045 56.400 -0.040 0.000 0.886 132 E CB 0.483 30.159 29.700 -0.040 0.000 0.866 132 E HN 0.630 nan 8.360 nan 0.000 0.493 133 T N 0.008 114.542 114.554 -0.033 0.000 2.861 133 T HA 0.321 4.673 4.350 0.003 0.000 0.287 133 T C -1.602 173.065 174.700 -0.055 0.000 1.003 133 T CA -0.583 61.497 62.100 -0.033 0.000 0.977 133 T CB 1.335 70.205 68.868 0.004 0.000 0.996 133 T HN -0.006 nan 8.240 nan 0.000 0.448 134 Y N 2.674 122.887 120.300 -0.144 0.000 2.328 134 Y HA 0.595 5.147 4.550 0.003 0.000 0.333 134 Y C -0.635 175.316 175.900 0.086 0.000 0.958 134 Y CA -0.655 57.394 58.100 -0.086 0.000 1.167 134 Y CB 0.890 39.254 38.460 -0.159 0.000 1.151 134 Y HN 0.423 nan 8.280 nan 0.000 0.470 135 V N 5.286 125.027 119.914 -0.289 0.000 2.539 135 V HA 0.758 4.879 4.120 0.003 0.000 0.292 135 V C -0.339 175.826 176.094 0.118 0.000 1.045 135 V CA -0.552 61.725 62.300 -0.037 0.000 0.945 135 V CB 1.452 33.169 31.823 -0.178 0.000 0.993 135 V HN 0.861 nan 8.190 nan 0.000 0.464 136 A N 4.603 127.615 122.820 0.321 0.000 2.311 136 A HA 0.617 4.939 4.320 0.003 0.000 0.306 136 A C -1.439 176.351 177.584 0.343 0.000 1.189 136 A CA -0.463 51.808 52.037 0.391 0.000 0.791 136 A CB 0.546 19.951 19.000 0.676 0.000 1.172 136 A HN 0.937 nan 8.150 nan 0.000 0.481 137 W N 3.520 124.867 121.300 0.078 0.000 2.338 137 W HA 0.554 5.216 4.660 0.004 0.000 0.315 137 W C 0.366 176.869 176.519 -0.026 0.000 1.005 137 W CA -1.003 56.357 57.345 0.026 0.000 1.380 137 W CB 1.194 30.642 29.460 -0.020 0.000 1.235 137 W HN 0.773 nan 8.180 nan 0.000 0.409 138 G N 3.694 112.219 108.800 -0.459 0.000 3.213 138 G HA2 0.282 4.244 3.960 0.003 0.000 0.263 138 G HA3 0.282 4.244 3.960 0.003 0.000 0.263 138 G C 0.975 175.293 174.900 -0.970 0.000 0.829 138 G CA 0.063 44.812 45.100 -0.585 0.000 1.983 138 G HN 0.845 nan 8.290 nan 0.000 0.616 139 G N 1.221 108.970 108.800 -1.752 0.000 2.462 139 G HA2 -0.174 3.788 3.960 0.003 0.000 0.220 139 G HA3 -0.174 3.788 3.960 0.003 0.000 0.220 139 G C 1.663 176.098 174.900 -0.775 0.000 1.121 139 G CA 0.136 44.064 45.100 -1.953 0.000 0.758 139 G HN 0.466 nan 8.290 nan 0.000 0.559 140 R N 0.490 120.686 120.500 -0.507 0.000 2.362 140 R HA 0.114 4.456 4.340 0.003 0.000 0.227 140 R C -0.302 175.878 176.300 -0.201 0.000 0.905 140 R CA -0.006 55.947 56.100 -0.245 0.000 1.067 140 R CB 0.441 30.681 30.300 -0.099 0.000 1.078 140 R HN 0.323 nan 8.270 nan 0.000 0.516 141 E N 1.526 121.572 120.200 -0.256 0.000 2.070 141 E HA 0.391 4.743 4.350 0.003 0.000 0.282 141 E C 0.619 177.129 176.600 -0.149 0.000 1.104 141 E CA -0.036 56.259 56.400 -0.174 0.000 0.876 141 E CB 1.153 30.747 29.700 -0.178 0.000 1.055 141 E HN 0.341 nan 8.360 nan 0.000 0.401 142 G N 1.005 109.743 108.800 -0.102 0.000 2.455 142 G HA2 0.538 4.499 3.960 0.003 0.000 0.223 142 G HA3 0.538 4.499 3.960 0.003 0.000 0.223 142 G C -1.582 173.282 174.900 -0.061 0.000 1.226 142 G CA -0.033 45.015 45.100 -0.088 0.000 0.948 142 G HN 0.684 nan 8.290 nan 0.000 0.478 143 A N -1.666 121.122 122.820 -0.053 0.000 2.597 143 A HA 0.762 5.084 4.320 0.003 0.000 0.292 143 A C -0.338 177.227 177.584 -0.031 0.000 1.057 143 A CA 0.291 52.306 52.037 -0.037 0.000 0.674 143 A CB 1.244 20.226 19.000 -0.029 0.000 1.278 143 A HN 0.592 nan 8.150 nan 0.000 0.416 144 E N 0.073 120.260 120.200 -0.023 0.000 2.431 144 E HA 0.205 4.557 4.350 0.003 0.000 0.200 144 E C 0.435 177.027 176.600 -0.013 0.000 0.995 144 E CA 1.116 57.506 56.400 -0.017 0.000 0.915 144 E CB 0.671 30.363 29.700 -0.014 0.000 0.930 144 E HN 0.753 nan 8.360 nan 0.000 0.496 145 S N -2.037 113.655 115.700 -0.013 0.000 2.595 145 S HA 0.609 5.080 4.470 0.003 0.000 0.281 145 S C 1.072 175.667 174.600 -0.010 0.000 1.117 145 S CA -0.545 57.649 58.200 -0.010 0.000 0.873 145 S CB 1.495 64.691 63.200 -0.008 0.000 1.108 145 S HN 0.021 nan 8.310 nan 0.000 0.477 146 G N 0.198 108.994 108.800 -0.007 0.000 2.448 146 G HA2 0.207 4.169 3.960 0.003 0.000 0.218 146 G HA3 0.207 4.169 3.960 0.003 0.000 0.218 146 G C 1.035 175.932 174.900 -0.005 0.000 1.135 146 G CA 0.435 45.531 45.100 -0.006 0.000 0.784 146 G HN 1.049 nan 8.290 nan 0.000 0.543 147 G N 0.339 109.137 108.800 -0.004 0.000 2.777 147 G HA2 0.279 4.241 3.960 0.003 0.000 0.211 147 G HA3 0.279 4.241 3.960 0.003 0.000 0.211 147 G C 1.693 176.591 174.900 -0.004 0.000 1.149 147 G CA 1.024 46.122 45.100 -0.003 0.000 0.785 147 G HN 0.502 nan 8.290 nan 0.000 0.536 148 A N -0.602 122.214 122.820 -0.006 0.000 2.119 148 A HA 0.321 4.643 4.320 0.003 0.000 0.217 148 A C 1.152 178.732 177.584 -0.006 0.000 1.153 148 A CA 0.970 53.003 52.037 -0.006 0.000 0.692 148 A CB 0.036 19.031 19.000 -0.009 0.000 0.799 148 A HN 0.187 nan 8.150 nan 0.000 0.458 149 K N 0.843 121.239 120.400 -0.007 0.000 2.637 149 K HA 0.197 4.518 4.320 0.003 0.000 0.248 149 K C -1.711 174.887 176.600 -0.003 0.000 0.971 149 K CA -0.482 55.801 56.287 -0.006 0.000 0.858 149 K CB 0.939 33.431 32.500 -0.014 0.000 1.170 149 K HN 0.129 nan 8.250 nan 0.000 0.443 150 D N 4.265 124.666 120.400 0.002 0.000 2.358 150 D HA 0.024 4.665 4.640 0.003 0.000 0.258 150 D C 0.569 176.873 176.300 0.007 0.000 1.223 150 D CA 0.116 54.119 54.000 0.005 0.000 0.886 150 D CB 1.211 42.016 40.800 0.008 0.000 1.120 150 D HN 0.329 nan 8.370 nan 0.000 0.482 151 V N 5.467 125.384 119.914 0.006 0.000 2.719 151 V HA -0.137 3.985 4.120 0.003 0.000 0.252 151 V C 2.520 178.626 176.094 0.020 0.000 1.065 151 V CA 1.156 63.460 62.300 0.006 0.000 1.086 151 V CB -0.310 31.515 31.823 0.002 0.000 0.700 151 V HN 0.518 nan 8.190 nan 0.000 0.467 152 R N 0.103 120.618 120.500 0.025 0.000 2.075 152 R HA -0.124 4.218 4.340 0.003 0.000 0.232 152 R C 2.041 178.363 176.300 0.036 0.000 1.126 152 R CA 1.637 57.758 56.100 0.035 0.000 0.963 152 R CB -0.335 29.983 30.300 0.030 0.000 0.858 152 R HN 0.476 nan 8.270 nan 0.000 0.435 153 D N 0.522 120.938 120.400 0.027 0.000 2.178 153 D HA -0.101 4.541 4.640 0.003 0.000 0.202 153 D C 1.738 178.057 176.300 0.032 0.000 0.974 153 D CA 1.334 55.350 54.000 0.027 0.000 0.841 153 D CB -0.131 40.681 40.800 0.019 0.000 0.953 153 D HN 0.250 nan 8.370 nan 0.000 0.478 154 A N 0.626 123.461 122.820 0.026 0.000 1.930 154 A HA -0.078 4.244 4.320 0.003 0.000 0.217 154 A C 2.352 179.962 177.584 0.042 0.000 1.175 154 A CA 0.702 52.754 52.037 0.024 0.000 0.627 154 A CB -0.658 18.344 19.000 0.003 0.000 0.815 154 A HN 0.187 nan 8.150 nan 0.000 0.443 155 L N -0.551 120.705 121.223 0.055 0.000 2.141 155 L HA -0.166 4.176 4.340 0.003 0.000 0.209 155 L C 1.984 178.958 176.870 0.175 0.000 1.094 155 L CA 1.142 56.051 54.840 0.115 0.000 0.763 155 L CB -0.583 41.552 42.059 0.127 0.000 0.908 155 L HN 0.291 nan 8.230 nan 0.000 0.437 156 D N -0.034 120.429 120.400 0.106 0.000 2.123 156 D HA -0.161 4.481 4.640 0.003 0.000 0.196 156 D C 2.341 178.684 176.300 0.072 0.000 0.992 156 D CA 1.025 55.073 54.000 0.081 0.000 0.833 156 D CB -0.085 40.743 40.800 0.046 0.000 0.954 156 D HN 0.133 nan 8.370 nan 0.000 0.455 157 R N -0.187 120.349 120.500 0.061 0.000 2.115 157 R HA 0.011 4.353 4.340 0.003 0.000 0.226 157 R C 2.174 178.498 176.300 0.041 0.000 1.100 157 R CA 0.328 56.450 56.100 0.037 0.000 0.980 157 R CB -0.570 29.752 30.300 0.036 0.000 0.875 157 R HN 0.283 nan 8.270 nan 0.000 0.445 158 M N 1.204 120.873 119.600 0.115 0.000 2.156 158 M HA -0.115 4.367 4.480 0.003 0.000 0.264 158 M C 2.220 178.734 176.300 0.356 0.000 1.067 158 M CA 1.701 57.116 55.300 0.192 0.000 1.131 158 M CB -0.094 32.599 32.600 0.156 0.000 1.368 158 M HN -0.067 nan 8.290 nan 0.000 0.416 159 K N -0.175 120.470 120.400 0.409 0.000 2.057 159 K HA -0.247 4.075 4.320 0.003 0.000 0.207 159 K C 2.004 178.632 176.600 0.047 0.000 1.049 159 K CA 1.931 58.354 56.287 0.227 0.000 0.931 159 K CB -0.402 32.131 32.500 0.054 0.000 0.714 159 K HN 0.557 nan 8.250 nan 0.000 0.440 160 E N 0.000 120.206 120.200 0.010 0.000 2.085 160 E HA -0.228 4.124 4.350 0.003 0.000 0.194 160 E C 1.797 178.304 176.600 -0.154 0.000 0.994 160 E CA 1.190 57.556 56.400 -0.058 0.000 0.801 160 E CB -0.162 29.509 29.700 -0.048 0.000 0.743 160 E HN 0.483 nan 8.360 nan 0.000 0.453 161 A N 0.298 122.948 122.820 -0.283 0.000 1.877 161 A HA -0.150 4.172 4.320 0.003 0.000 0.216 161 A C 1.892 179.102 177.584 -0.624 0.000 1.186 161 A CA 1.275 52.920 52.037 -0.653 0.000 0.620 161 A CB -0.850 17.398 19.000 -1.255 0.000 0.822 161 A HN 0.328 nan 8.150 nan 0.000 0.443 162 F N 0.574 120.337 119.950 -0.312 0.000 2.186 162 F HA -0.106 4.423 4.527 0.003 0.000 0.299 162 F C 2.062 177.754 175.800 -0.178 0.000 1.090 162 F CA 1.430 59.268 58.000 -0.269 0.000 1.307 162 F CB -0.370 38.464 39.000 -0.276 0.000 1.019 162 F HN 0.200 nan 8.300 nan 0.000 0.489 163 D N 0.169 120.568 120.400 -0.001 0.000 2.117 163 D HA -0.146 4.496 4.640 0.003 0.000 0.197 163 D C 2.506 178.822 176.300 0.027 0.000 0.987 163 D CA 1.106 55.120 54.000 0.023 0.000 0.829 163 D CB -0.482 40.306 40.800 -0.021 0.000 0.961 163 D HN 0.210 nan 8.370 nan 0.000 0.460 164 L N 0.252 121.448 121.223 -0.046 0.000 2.046 164 L HA -0.132 4.210 4.340 0.003 0.000 0.208 164 L C 2.512 179.387 176.870 0.008 0.000 1.077 164 L CA 0.656 55.474 54.840 -0.037 0.000 0.747 164 L CB -0.336 41.658 42.059 -0.107 0.000 0.896 164 L HN 0.063 nan 8.230 nan 0.000 0.432 165 L N -0.703 120.483 121.223 -0.061 0.000 2.131 165 L HA -0.128 4.214 4.340 0.003 0.000 0.210 165 L C 2.643 179.635 176.870 0.203 0.000 1.092 165 L CA 1.245 56.102 54.840 0.027 0.000 0.759 165 L CB -1.231 40.700 42.059 -0.215 0.000 0.903 165 L HN 0.320 nan 8.230 nan 0.000 0.435 166 G N -0.269 108.635 108.800 0.174 0.000 2.402 166 G HA2 -0.272 3.689 3.960 0.003 0.000 0.216 166 G HA3 -0.272 3.689 3.960 0.003 0.000 0.216 166 G C 1.485 176.497 174.900 0.185 0.000 1.162 166 G CA 0.702 45.956 45.100 0.258 0.000 0.777 166 G HN 0.454 nan 8.290 nan 0.000 0.539 167 E N -0.743 119.542 120.200 0.141 0.000 2.077 167 E HA -0.200 4.152 4.350 0.003 0.000 0.193 167 E C 2.060 178.716 176.600 0.094 0.000 0.989 167 E CA 0.811 57.268 56.400 0.095 0.000 0.800 167 E CB -0.321 29.423 29.700 0.072 0.000 0.746 167 E HN 0.480 nan 8.360 nan 0.000 0.452 168 Y N 0.754 121.070 120.300 0.026 0.000 2.145 168 Y HA -0.220 4.331 4.550 0.003 0.000 0.286 168 Y C 2.118 178.009 175.900 -0.015 0.000 1.145 168 Y CA 1.591 59.694 58.100 0.006 0.000 1.148 168 Y CB -0.455 38.025 38.460 0.033 0.000 0.981 168 Y HN -0.086 nan 8.280 nan 0.000 0.507 169 V N 0.081 120.034 119.914 0.065 0.000 2.343 169 V HA -0.313 3.808 4.120 0.003 0.000 0.247 169 V C 2.508 178.525 176.094 -0.128 0.000 1.051 169 V CA 2.568 64.871 62.300 0.006 0.000 1.036 169 V CB -1.096 30.893 31.823 0.276 0.000 0.654 169 V HN 0.734 nan 8.190 nan 0.000 0.451 170 T N -1.822 112.698 114.554 -0.056 0.000 2.857 170 T HA -0.152 4.200 4.350 0.003 0.000 0.266 170 T C 2.041 176.654 174.700 -0.145 0.000 1.048 170 T CA 1.482 63.539 62.100 -0.072 0.000 1.139 170 T CB -0.545 68.314 68.868 -0.014 0.000 0.874 170 T HN 0.585 nan 8.240 nan 0.000 0.455 171 S N 1.611 117.206 115.700 -0.176 0.000 2.399 171 S HA -0.138 4.334 4.470 0.003 0.000 0.231 171 S C 2.047 176.455 174.600 -0.320 0.000 1.022 171 S CA 0.600 58.681 58.200 -0.199 0.000 0.983 171 S CB -0.569 62.538 63.200 -0.155 0.000 0.803 171 S HN 0.422 nan 8.310 nan 0.000 0.480 172 Q N 0.622 120.089 119.800 -0.555 0.000 2.403 172 Q HA 0.238 4.580 4.340 0.003 0.000 0.203 172 Q C 1.530 177.189 176.000 -0.569 0.000 0.932 172 Q CA 0.655 56.010 55.803 -0.747 0.000 0.945 172 Q CB -0.304 27.506 28.738 -1.546 0.000 1.045 172 Q HN 0.826 nan 8.270 nan 0.000 0.511 173 G N 0.986 109.582 108.800 -0.340 0.000 2.168 173 G HA2 -0.290 3.672 3.960 0.003 0.000 0.257 173 G HA3 -0.290 3.672 3.960 0.003 0.000 0.257 173 G C -0.303 174.578 174.900 -0.033 0.000 0.997 173 G CA 0.074 45.083 45.100 -0.153 0.000 0.708 173 G HN 0.222 nan 8.290 nan 0.000 0.520 174 Y N 0.590 120.831 120.300 -0.098 0.000 2.497 174 Y HA 0.307 4.858 4.550 0.003 0.000 0.334 174 Y C 0.937 176.789 175.900 -0.079 0.000 1.199 174 Y CA -1.321 56.729 58.100 -0.083 0.000 1.425 174 Y CB 0.606 39.010 38.460 -0.094 0.000 1.291 174 Y HN 0.093 nan 8.280 nan 0.000 0.562 175 D N 4.173 124.630 120.400 0.094 0.000 2.522 175 D HA 0.298 4.940 4.640 0.003 0.000 0.218 175 D C -0.900 175.371 176.300 -0.049 0.000 1.149 175 D CA 0.216 54.217 54.000 0.001 0.000 0.981 175 D CB -0.385 40.407 40.800 -0.013 0.000 1.041 175 D HN 0.524 nan 8.370 nan 0.000 0.518 176 I N 1.733 122.255 120.570 -0.080 0.000 2.753 176 I HA 0.276 4.447 4.170 0.003 0.000 0.291 176 I C -1.208 174.760 176.117 -0.248 0.000 1.425 176 I CA -0.607 60.597 61.300 -0.160 0.000 1.039 176 I CB 1.617 39.507 38.000 -0.184 0.000 1.349 176 I HN -0.047 nan 8.210 nan 0.000 0.430 177 R N 4.949 125.300 120.500 -0.248 0.000 2.720 177 R HA 0.667 5.009 4.340 0.003 0.000 0.272 177 R C -1.546 174.651 176.300 -0.171 0.000 0.991 177 R CA -0.497 55.496 56.100 -0.179 0.000 1.010 177 R CB 1.560 31.781 30.300 -0.132 0.000 1.141 177 R HN 0.311 nan 8.270 nan 0.000 0.494 178 F N 0.419 120.486 119.950 0.195 0.000 2.425 178 F HA 0.626 5.155 4.527 0.003 0.000 0.331 178 F C 0.257 176.259 175.800 0.338 0.000 1.085 178 F CA -0.591 57.588 58.000 0.298 0.000 1.028 178 F CB 1.918 41.124 39.000 0.343 0.000 1.177 178 F HN 0.440 nan 8.300 nan 0.000 0.487 179 A N 3.642 126.741 122.820 0.464 0.000 2.353 179 A HA 0.709 5.031 4.320 0.003 0.000 0.299 179 A C -0.888 176.845 177.584 0.248 0.000 1.089 179 A CA -0.560 51.648 52.037 0.285 0.000 0.736 179 A CB 0.475 19.624 19.000 0.247 0.000 1.195 179 A HN 0.709 nan 8.150 nan 0.000 0.447 180 I N 1.792 122.459 120.570 0.162 0.000 2.371 180 I HA 0.211 4.383 4.170 0.003 0.000 0.290 180 I C 0.534 176.755 176.117 0.173 0.000 1.028 180 I CA 0.041 61.430 61.300 0.149 0.000 1.345 180 I CB 1.357 39.375 38.000 0.030 0.000 1.407 180 I HN 0.786 nan 8.210 nan 0.000 0.501 181 E N 8.923 129.267 120.200 0.239 0.000 2.073 181 E HA 0.376 4.728 4.350 0.003 0.000 0.269 181 E C -2.465 174.345 176.600 0.350 0.000 0.917 181 E CA -1.956 54.617 56.400 0.288 0.000 0.757 181 E CB 1.072 30.962 29.700 0.317 0.000 1.111 181 E HN 0.266 nan 8.360 nan 0.000 0.410 182 P HA 0.195 nan 4.420 nan 0.000 0.274 182 P C -1.371 176.107 177.300 0.296 0.000 1.231 182 P CA -0.376 62.864 63.100 0.234 0.000 0.790 182 P CB 0.755 32.565 31.700 0.185 0.000 0.951 183 K N 2.390 122.879 120.400 0.149 0.000 2.550 183 K HA 0.329 4.651 4.320 0.003 0.000 0.252 183 K C -2.451 174.124 176.600 -0.042 0.000 0.943 183 K CA -1.776 54.499 56.287 -0.019 0.000 0.806 183 K CB 2.020 34.452 32.500 -0.112 0.000 1.289 183 K HN 0.084 nan 8.250 nan 0.000 0.435 184 P HA -0.047 nan 4.420 nan 0.000 0.224 184 P C -0.746 176.516 177.300 -0.063 0.000 1.157 184 P CA 0.685 63.752 63.100 -0.055 0.000 0.799 184 P CB 0.077 31.762 31.700 -0.025 0.000 0.809 185 N N -1.374 117.293 118.700 -0.055 0.000 3.046 185 N HA 0.110 4.852 4.740 0.003 0.000 0.243 185 N C -1.398 174.098 175.510 -0.023 0.000 1.452 185 N CA -0.513 52.512 53.050 -0.041 0.000 0.882 185 N CB 1.519 39.994 38.487 -0.021 0.000 1.425 185 N HN -0.100 nan 8.380 nan 0.000 0.517 186 E N -0.083 120.113 120.200 -0.006 0.000 7.504 186 E HA -0.088 4.263 4.350 0.003 0.000 0.337 186 E C -2.300 174.334 176.600 0.058 0.000 0.701 186 E CA -0.163 56.253 56.400 0.027 0.000 1.302 186 E CB 0.148 29.878 29.700 0.050 0.000 0.927 186 E HN 0.588 nan 8.360 nan 0.000 0.263 187 P HA 0.062 nan 4.420 nan 0.000 0.255 187 P C 0.085 177.376 177.300 -0.014 0.000 1.248 187 P CA 0.217 63.329 63.100 0.020 0.000 0.807 187 P CB 0.276 31.997 31.700 0.035 0.000 1.150 188 R N -0.152 120.320 120.500 -0.047 0.000 2.528 188 R HA 0.378 4.720 4.340 0.003 0.000 0.271 188 R C 1.930 178.208 176.300 -0.037 0.000 1.056 188 R CA -0.033 56.037 56.100 -0.051 0.000 1.117 188 R CB -0.708 29.543 30.300 -0.082 0.000 1.085 188 R HN -0.025 nan 8.270 nan 0.000 0.530 189 G N 0.645 109.427 108.800 -0.030 0.000 2.446 189 G HA2 -0.169 3.793 3.960 0.003 0.000 0.217 189 G HA3 -0.169 3.793 3.960 0.003 0.000 0.217 189 G C -0.031 174.852 174.900 -0.029 0.000 1.168 189 G CA 0.910 45.997 45.100 -0.021 0.000 0.771 189 G HN 0.493 nan 8.290 nan 0.000 0.551 190 D N -0.800 119.573 120.400 -0.045 0.000 2.879 190 D HA 0.486 5.128 4.640 0.003 0.000 0.236 190 D C -0.799 175.451 176.300 -0.083 0.000 1.171 190 D CA -0.386 53.578 54.000 -0.059 0.000 0.868 190 D CB 2.495 43.262 40.800 -0.055 0.000 1.598 190 D HN 0.016 nan 8.370 nan 0.000 0.497 191 I N 1.689 122.197 120.570 -0.103 0.000 2.525 191 I HA 0.291 4.463 4.170 0.003 0.000 0.301 191 I C 0.397 176.428 176.117 -0.144 0.000 0.992 191 I CA -0.844 60.374 61.300 -0.136 0.000 1.162 191 I CB 1.788 39.692 38.000 -0.160 0.000 1.332 191 I HN 0.113 nan 8.210 nan 0.000 0.458 192 L N 5.868 127.001 121.223 -0.151 0.000 2.439 192 L HA 0.205 4.547 4.340 0.003 0.000 0.269 192 L C 0.254 177.023 176.870 -0.170 0.000 1.179 192 L CA -0.569 54.179 54.840 -0.153 0.000 0.828 192 L CB 0.208 42.180 42.059 -0.145 0.000 1.106 192 L HN 0.542 nan 8.230 nan 0.000 0.467 193 L N 2.179 123.299 121.223 -0.171 0.000 3.746 193 L HA -0.169 4.173 4.340 0.003 0.000 0.542 193 L C -1.643 175.155 176.870 -0.120 0.000 1.268 193 L CA -0.481 54.287 54.840 -0.120 0.000 0.818 193 L CB -1.096 40.878 42.059 -0.142 0.000 1.472 193 L HN 0.617 nan 8.230 nan 0.000 0.843 194 P HA -0.032 nan 4.420 nan 0.000 0.236 194 P C 0.692 177.964 177.300 -0.047 0.000 1.177 194 P CA 1.340 64.331 63.100 -0.182 0.000 0.773 194 P CB 0.318 31.849 31.700 -0.281 0.000 0.878 195 T N -5.426 109.163 114.554 0.058 0.000 2.865 195 T HA 0.340 4.691 4.350 0.003 0.000 0.294 195 T C 1.039 175.869 174.700 0.216 0.000 1.119 195 T CA -0.666 61.549 62.100 0.192 0.000 1.007 195 T CB 1.355 70.382 68.868 0.264 0.000 1.225 195 T HN -0.302 nan 8.240 nan 0.000 0.515 196 V N 1.555 121.577 119.914 0.181 0.000 2.278 196 V HA -0.119 4.003 4.120 0.003 0.000 0.251 196 V C 2.874 179.036 176.094 0.113 0.000 1.062 196 V CA 2.872 65.251 62.300 0.133 0.000 1.038 196 V CB -1.440 30.438 31.823 0.091 0.000 0.646 196 V HN 1.110 nan 8.190 nan 0.000 0.447 197 G N -1.203 107.661 108.800 0.106 0.000 2.446 197 G HA2 -0.299 3.663 3.960 0.003 0.000 0.217 197 G HA3 -0.299 3.663 3.960 0.003 0.000 0.217 197 G C 1.272 176.169 174.900 -0.006 0.000 1.168 197 G CA 1.305 46.416 45.100 0.019 0.000 0.771 197 G HN 0.649 nan 8.290 nan 0.000 0.551 198 H N 0.701 119.798 119.070 0.046 0.000 2.387 198 H HA 0.185 4.742 4.556 0.003 0.000 0.299 198 H C 2.784 178.151 175.328 0.064 0.000 1.090 198 H CA 1.305 57.380 56.048 0.046 0.000 1.332 198 H CB -0.167 29.608 29.762 0.020 0.000 1.386 198 H HN 0.424 nan 8.280 nan 0.000 0.516 199 A N 0.579 123.506 122.820 0.178 0.000 1.929 199 A HA -0.048 4.273 4.320 0.003 0.000 0.216 199 A C 2.281 179.944 177.584 0.131 0.000 1.176 199 A CA 0.919 53.037 52.037 0.135 0.000 0.628 199 A CB -0.647 18.410 19.000 0.095 0.000 0.816 199 A HN 0.314 nan 8.150 nan 0.000 0.444 200 L N -0.654 120.620 121.223 0.084 0.000 2.046 200 L HA -0.212 4.129 4.340 0.003 0.000 0.208 200 L C 3.080 179.980 176.870 0.049 0.000 1.077 200 L CA 1.135 56.003 54.840 0.047 0.000 0.747 200 L CB -0.495 41.587 42.059 0.039 0.000 0.896 200 L HN 0.439 nan 8.230 nan 0.000 0.432 201 A N -0.387 122.472 122.820 0.065 0.000 1.930 201 A HA -0.257 4.065 4.320 0.003 0.000 0.217 201 A C 2.153 179.784 177.584 0.078 0.000 1.175 201 A CA 1.366 53.434 52.037 0.052 0.000 0.627 201 A CB -0.773 18.246 19.000 0.032 0.000 0.815 201 A HN 0.424 nan 8.150 nan 0.000 0.443 202 F N 0.557 120.487 119.950 -0.033 0.000 2.171 202 F HA -0.109 4.420 4.527 0.003 0.000 0.300 202 F C 1.798 177.532 175.800 -0.110 0.000 1.090 202 F CA 1.437 59.405 58.000 -0.054 0.000 1.293 202 F CB -0.226 38.746 39.000 -0.047 0.000 1.013 202 F HN 0.169 nan 8.300 nan 0.000 0.486 203 I N 0.342 120.826 120.570 -0.142 0.000 2.361 203 I HA -0.227 3.945 4.170 0.003 0.000 0.251 203 I C 1.926 177.889 176.117 -0.257 0.000 1.133 203 I CA 1.033 62.159 61.300 -0.290 0.000 1.413 203 I CB -0.423 37.509 38.000 -0.113 0.000 1.073 203 I HN 0.076 nan 8.210 nan 0.000 0.424 204 E N 0.600 120.706 120.200 -0.157 0.000 2.418 204 E HA -0.083 4.269 4.350 0.003 0.000 0.197 204 E C 1.653 178.165 176.600 -0.147 0.000 1.026 204 E CA 0.532 56.866 56.400 -0.110 0.000 0.862 204 E CB -0.062 29.604 29.700 -0.057 0.000 0.799 204 E HN 0.402 nan 8.360 nan 0.000 0.518 205 R N 0.105 120.458 120.500 -0.245 0.000 2.334 205 R HA 0.242 4.584 4.340 0.003 0.000 0.216 205 R C 0.837 176.954 176.300 -0.305 0.000 0.905 205 R CA -0.118 55.839 56.100 -0.239 0.000 1.064 205 R CB 0.195 30.361 30.300 -0.225 0.000 1.046 205 R HN 0.141 nan 8.270 nan 0.000 0.508 206 L N 0.711 121.705 121.223 -0.381 0.000 2.456 206 L HA 0.089 4.431 4.340 0.003 0.000 0.257 206 L C 1.745 178.526 176.870 -0.148 0.000 1.162 206 L CA -0.413 54.214 54.840 -0.355 0.000 0.808 206 L CB 0.605 42.325 42.059 -0.565 0.000 1.136 206 L HN -0.118 nan 8.230 nan 0.000 0.466 207 E N 0.954 121.108 120.200 -0.077 0.000 2.106 207 E HA -0.079 4.273 4.350 0.003 0.000 0.192 207 E C 0.319 176.950 176.600 0.051 0.000 0.984 207 E CA 1.307 57.703 56.400 -0.007 0.000 0.806 207 E CB 0.110 29.817 29.700 0.012 0.000 0.750 207 E HN 0.396 nan 8.360 nan 0.000 0.458 208 R N 0.265 120.853 120.500 0.147 0.000 2.587 208 R HA 0.221 4.563 4.340 0.003 0.000 0.283 208 R C -2.051 174.425 176.300 0.293 0.000 1.472 208 R CA -1.346 54.863 56.100 0.183 0.000 1.578 208 R CB 1.119 31.522 30.300 0.170 0.000 1.130 208 R HN -0.074 nan 8.270 nan 0.000 0.602 209 P HA -0.250 nan 4.420 nan 0.000 0.219 209 P C 1.019 178.476 177.300 0.263 0.000 1.146 209 P CA 1.127 64.348 63.100 0.202 0.000 0.808 209 P CB 0.300 32.034 31.700 0.058 0.000 0.779 210 E N 0.130 120.439 120.200 0.182 0.000 2.338 210 E HA -0.121 4.231 4.350 0.003 0.000 0.197 210 E C 1.636 178.350 176.600 0.191 0.000 1.007 210 E CA 0.834 57.335 56.400 0.168 0.000 0.849 210 E CB -1.099 28.662 29.700 0.101 0.000 0.774 210 E HN 0.323 nan 8.360 nan 0.000 0.506 211 L N -0.117 121.165 121.223 0.098 0.000 2.554 211 L HA 0.072 4.413 4.340 0.003 0.000 0.226 211 L C 0.127 176.921 176.870 -0.128 0.000 1.137 211 L CA 0.349 55.125 54.840 -0.107 0.000 0.863 211 L CB -0.066 41.754 42.059 -0.400 0.000 0.985 211 L HN 0.014 nan 8.230 nan 0.000 0.451 212 Y N -1.160 119.330 120.300 0.316 0.000 2.425 212 Y HA 0.665 5.217 4.550 0.003 0.000 0.344 212 Y C 0.574 176.315 175.900 -0.265 0.000 0.969 212 Y CA -0.815 57.386 58.100 0.168 0.000 1.052 212 Y CB 1.685 40.145 38.460 0.001 0.000 1.215 212 Y HN -0.168 nan 8.280 nan 0.000 0.451 213 G N 0.527 109.014 108.800 -0.522 0.000 3.166 213 G HA2 0.677 4.639 3.960 0.003 0.000 0.267 213 G HA3 0.677 4.639 3.960 0.003 0.000 0.267 213 G C -1.268 173.417 174.900 -0.358 0.000 1.256 213 G CA -0.697 43.800 45.100 -1.005 0.000 0.859 213 G HN 0.701 nan 8.290 nan 0.000 0.590 214 V N -1.942 117.823 119.914 -0.248 0.000 2.919 214 V HA 0.786 4.908 4.120 0.003 0.000 0.316 214 V C -0.748 175.394 176.094 0.080 0.000 1.077 214 V CA -1.209 61.079 62.300 -0.021 0.000 0.977 214 V CB 1.952 33.780 31.823 0.008 0.000 1.039 214 V HN 0.629 nan 8.190 nan 0.000 0.441 215 N N 2.738 121.524 118.700 0.144 0.000 2.851 215 N HA 0.544 5.286 4.740 0.003 0.000 0.248 215 N C -2.965 172.666 175.510 0.201 0.000 1.221 215 N CA -1.774 51.398 53.050 0.203 0.000 0.847 215 N CB 1.366 39.976 38.487 0.204 0.000 1.150 215 N HN 0.528 nan 8.380 nan 0.000 0.507 216 P HA 0.132 nan 4.420 nan 0.000 0.275 216 P C -0.879 176.609 177.300 0.313 0.000 1.228 216 P CA 0.000 63.266 63.100 0.277 0.000 0.786 216 P CB 0.831 32.677 31.700 0.243 0.000 0.927 217 E N 1.701 122.020 120.200 0.199 0.000 2.187 217 E HA 0.184 4.536 4.350 0.003 0.000 0.268 217 E C 0.659 176.956 176.600 -0.505 0.000 0.896 217 E CA -0.742 55.565 56.400 -0.155 0.000 0.766 217 E CB 1.517 30.893 29.700 -0.540 0.000 1.142 217 E HN 0.006 nan 8.360 nan 0.000 0.408 218 V N 4.119 123.481 119.914 -0.920 0.000 2.231 218 V HA -0.295 3.827 4.120 0.003 0.000 0.250 218 V C 2.010 177.715 176.094 -0.648 0.000 1.058 218 V CA 2.621 64.080 62.300 -1.403 0.000 1.022 218 V CB -0.707 30.707 31.823 -0.682 0.000 0.640 218 V HN 0.926 nan 8.190 nan 0.000 0.445 219 G N -1.969 106.611 108.800 -0.366 0.000 2.422 219 G HA2 -0.217 3.745 3.960 0.003 0.000 0.218 219 G HA3 -0.217 3.745 3.960 0.003 0.000 0.218 219 G C 1.288 176.181 174.900 -0.012 0.000 1.140 219 G CA 0.904 45.904 45.100 -0.167 0.000 0.775 219 G HN 0.683 nan 8.290 nan 0.000 0.545 220 H N 0.045 119.059 119.070 -0.093 0.000 2.326 220 H HA -0.003 4.555 4.556 0.003 0.000 0.301 220 H C 2.479 177.826 175.328 0.032 0.000 1.081 220 H CA 0.864 56.905 56.048 -0.012 0.000 1.334 220 H CB 0.330 30.112 29.762 0.032 0.000 1.385 220 H HN 0.222 nan 8.280 nan 0.000 0.504 221 E N 1.065 121.385 120.200 0.200 0.000 2.150 221 E HA -0.147 4.205 4.350 0.003 0.000 0.193 221 E C 2.019 178.697 176.600 0.129 0.000 0.985 221 E CA 0.748 57.274 56.400 0.211 0.000 0.814 221 E CB -0.121 29.803 29.700 0.374 0.000 0.752 221 E HN 0.623 nan 8.360 nan 0.000 0.466 222 Q N -0.237 119.604 119.800 0.068 0.000 2.291 222 Q HA 0.037 4.378 4.340 0.003 0.000 0.205 222 Q C 1.937 177.950 176.000 0.022 0.000 0.970 222 Q CA 0.657 56.478 55.803 0.030 0.000 0.876 222 Q CB -0.097 28.629 28.738 -0.021 0.000 0.935 222 Q HN 0.260 nan 8.270 nan 0.000 0.455 223 M N -0.764 118.856 119.600 0.033 0.000 2.630 223 M HA -0.040 4.442 4.480 0.003 0.000 0.254 223 M C 1.384 177.699 176.300 0.025 0.000 1.092 223 M CA 0.665 55.976 55.300 0.019 0.000 1.087 223 M CB 0.347 32.959 32.600 0.020 0.000 1.453 223 M HN 0.110 nan 8.290 nan 0.000 0.509 224 A N -0.627 122.218 122.820 0.041 0.000 2.430 224 A HA 0.520 4.842 4.320 0.003 0.000 0.243 224 A C 1.474 179.081 177.584 0.038 0.000 1.254 224 A CA 0.369 52.430 52.037 0.040 0.000 0.914 224 A CB -0.356 18.677 19.000 0.055 0.000 0.998 224 A HN 0.542 nan 8.150 nan 0.000 0.515 225 G N -0.365 108.454 108.800 0.032 0.000 2.179 225 G HA2 -0.235 3.727 3.960 0.003 0.000 0.257 225 G HA3 -0.235 3.727 3.960 0.003 0.000 0.257 225 G C 0.123 175.039 174.900 0.026 0.000 1.010 225 G CA 0.667 45.780 45.100 0.022 0.000 0.736 225 G HN 0.473 nan 8.290 nan 0.000 0.513 226 L N -0.291 120.961 121.223 0.048 0.000 2.416 226 L HA 0.409 4.751 4.340 0.003 0.000 0.262 226 L C 0.810 177.705 176.870 0.043 0.000 1.093 226 L CA -1.105 53.765 54.840 0.049 0.000 0.801 226 L CB 0.734 42.843 42.059 0.085 0.000 1.191 226 L HN 0.150 nan 8.230 nan 0.000 0.459 227 N N 0.758 119.448 118.700 -0.016 0.000 2.406 227 N HA -0.013 4.728 4.740 0.003 0.000 0.251 227 N C 0.429 175.964 175.510 0.043 0.000 1.069 227 N CA 0.077 53.076 53.050 -0.084 0.000 0.947 227 N CB 0.652 38.884 38.487 -0.424 0.000 1.111 227 N HN 0.509 nan 8.380 nan 0.000 0.497 228 F N 6.956 126.894 119.950 -0.021 0.000 2.113 228 F HA 0.105 4.634 4.527 0.003 0.000 0.297 228 F C -0.914 174.916 175.800 0.050 0.000 1.103 228 F CA 0.831 58.848 58.000 0.029 0.000 1.248 228 F CB -0.843 38.185 39.000 0.046 0.000 0.999 228 F HN 0.484 nan 8.300 nan 0.000 0.475 229 P HA -0.198 nan 4.420 nan 0.000 0.216 229 P C 1.221 178.543 177.300 0.036 0.000 1.150 229 P CA 2.056 65.164 63.100 0.014 0.000 0.843 229 P CB -0.317 31.468 31.700 0.141 0.000 0.787 230 H N -1.734 117.277 119.070 -0.099 0.000 2.389 230 H HA -0.020 4.538 4.556 0.003 0.000 0.299 230 H C 2.219 177.467 175.328 -0.132 0.000 1.081 230 H CA 0.787 56.767 56.048 -0.115 0.000 1.345 230 H CB -0.517 29.188 29.762 -0.095 0.000 1.393 230 H HN 0.176 nan 8.280 nan 0.000 0.520 231 G N 1.315 110.108 108.800 -0.011 0.000 2.418 231 G HA2 -0.204 3.758 3.960 0.003 0.000 0.217 231 G HA3 -0.204 3.758 3.960 0.003 0.000 0.217 231 G C 1.544 176.345 174.900 -0.166 0.000 1.158 231 G CA 0.527 45.580 45.100 -0.079 0.000 0.771 231 G HN 0.159 nan 8.290 nan 0.000 0.545 232 I N 1.971 122.347 120.570 -0.322 0.000 2.252 232 I HA -0.058 4.114 4.170 0.003 0.000 0.245 232 I C 3.231 179.268 176.117 -0.134 0.000 1.102 232 I CA 0.795 61.907 61.300 -0.312 0.000 1.385 232 I CB -1.325 36.393 38.000 -0.470 0.000 1.064 232 I HN 0.249 nan 8.210 nan 0.000 0.414 233 A N 0.020 122.785 122.820 -0.092 0.000 1.908 233 A HA -0.292 4.030 4.320 0.003 0.000 0.218 233 A C 2.359 179.947 177.584 0.006 0.000 1.181 233 A CA 2.045 54.058 52.037 -0.040 0.000 0.627 233 A CB -0.776 18.178 19.000 -0.078 0.000 0.818 233 A HN 0.541 nan 8.150 nan 0.000 0.445 234 Q N -0.706 119.080 119.800 -0.022 0.000 2.079 234 Q HA -0.079 4.262 4.340 0.003 0.000 0.200 234 Q C 2.181 178.262 176.000 0.136 0.000 0.974 234 Q CA 1.529 57.357 55.803 0.040 0.000 0.840 234 Q CB -0.357 28.374 28.738 -0.012 0.000 0.898 234 Q HN 0.610 nan 8.270 nan 0.000 0.430 235 A N 0.711 123.562 122.820 0.051 0.000 1.877 235 A HA -0.177 4.145 4.320 0.003 0.000 0.216 235 A C 2.045 179.674 177.584 0.075 0.000 1.186 235 A CA 1.321 53.382 52.037 0.041 0.000 0.620 235 A CB -0.811 18.176 19.000 -0.022 0.000 0.822 235 A HN 0.458 nan 8.150 nan 0.000 0.443 236 L N -2.631 118.637 121.223 0.075 0.000 2.042 236 L HA -0.220 4.122 4.340 0.003 0.000 0.210 236 L C 2.514 179.476 176.870 0.154 0.000 1.076 236 L CA 1.694 56.596 54.840 0.103 0.000 0.749 236 L CB -0.503 41.606 42.059 0.084 0.000 0.893 236 L HN 0.753 nan 8.230 nan 0.000 0.432 237 W N 0.737 122.028 121.300 -0.014 0.000 2.350 237 W HA -0.237 4.424 4.660 0.003 0.000 0.289 237 W C 2.283 178.801 176.519 -0.001 0.000 1.215 237 W CA 1.608 58.947 57.345 -0.011 0.000 1.236 237 W CB -0.035 29.408 29.460 -0.028 0.000 1.130 237 W HN 0.100 nan 8.180 nan 0.000 0.541 238 A N -0.275 122.591 122.820 0.077 0.000 2.218 238 A HA 0.366 4.688 4.320 0.003 0.000 0.209 238 A C 1.741 179.290 177.584 -0.059 0.000 1.168 238 A CA 0.982 52.977 52.037 -0.071 0.000 0.804 238 A CB -1.057 17.974 19.000 0.051 0.000 0.834 238 A HN 0.877 nan 8.150 nan 0.000 0.482 239 G N -0.535 108.266 108.800 0.001 0.000 2.176 239 G HA2 -0.228 3.734 3.960 0.003 0.000 0.252 239 G HA3 -0.228 3.734 3.960 0.003 0.000 0.252 239 G C 0.528 175.511 174.900 0.139 0.000 1.024 239 G CA 0.600 45.739 45.100 0.064 0.000 0.755 239 G HN 0.367 nan 8.290 nan 0.000 0.507 240 K N -0.936 119.503 120.400 0.066 0.000 2.469 240 K HA 0.257 4.579 4.320 0.003 0.000 0.204 240 K C 0.646 177.196 176.600 -0.085 0.000 1.047 240 K CA -0.484 55.739 56.287 -0.106 0.000 1.072 240 K CB 0.746 33.147 32.500 -0.165 0.000 0.863 240 K HN 0.368 nan 8.250 nan 0.000 0.530 241 L N 2.201 123.503 121.223 0.131 0.000 2.404 241 L HA 0.171 4.513 4.340 0.003 0.000 0.277 241 L C 0.366 177.492 176.870 0.427 0.000 1.184 241 L CA 0.149 55.085 54.840 0.160 0.000 1.013 241 L CB -0.318 41.779 42.059 0.064 0.000 1.318 241 L HN -0.076 nan 8.230 nan 0.000 0.435 242 F N 2.598 122.648 119.950 0.165 0.000 2.569 242 F HA 0.209 4.737 4.527 0.003 0.000 0.295 242 F C 1.189 177.167 175.800 0.297 0.000 1.115 242 F CA 0.092 58.210 58.000 0.197 0.000 1.450 242 F CB -0.441 38.653 39.000 0.156 0.000 1.107 242 F HN 0.537 nan 8.300 nan 0.000 0.563 243 H N -1.728 117.540 119.070 0.330 0.000 2.950 243 H HA 0.459 5.017 4.556 0.003 0.000 0.307 243 H C -1.526 173.873 175.328 0.118 0.000 1.403 243 H CA -0.732 55.459 56.048 0.237 0.000 1.145 243 H CB 1.937 31.796 29.762 0.161 0.000 1.844 243 H HN -0.047 nan 8.280 nan 0.000 0.515 244 I N 1.806 122.363 120.570 -0.021 0.000 2.841 244 I HA 0.189 4.361 4.170 0.003 0.000 0.298 244 I C -1.554 174.594 176.117 0.052 0.000 1.304 244 I CA -0.567 60.746 61.300 0.022 0.000 1.019 244 I CB 2.246 40.146 38.000 -0.167 0.000 1.282 244 I HN 0.436 nan 8.210 nan 0.000 0.432 245 D N 7.125 127.593 120.400 0.114 0.000 2.381 245 D HA 0.526 5.168 4.640 0.003 0.000 0.235 245 D C -0.937 175.315 176.300 -0.080 0.000 1.068 245 D CA 0.087 54.129 54.000 0.071 0.000 0.832 245 D CB 1.889 42.748 40.800 0.098 0.000 1.101 245 D HN 0.303 nan 8.370 nan 0.000 0.515 246 L N 3.507 124.617 121.223 -0.188 0.000 2.295 246 L HA 0.548 4.890 4.340 0.003 0.000 0.285 246 L C 0.308 177.242 176.870 0.106 0.000 1.035 246 L CA -0.666 54.072 54.840 -0.170 0.000 0.806 246 L CB 0.935 42.633 42.059 -0.600 0.000 1.214 246 L HN 0.433 nan 8.230 nan 0.000 0.426 247 N N 1.530 120.364 118.700 0.223 0.000 3.427 247 N HA 0.517 5.259 4.740 0.003 0.000 0.313 247 N C -1.033 174.571 175.510 0.157 0.000 1.491 247 N CA -0.532 52.656 53.050 0.230 0.000 0.870 247 N CB 1.060 39.608 38.487 0.102 0.000 1.763 247 N HN 0.494 nan 8.380 nan 0.000 0.502 248 G N -1.448 107.375 108.800 0.040 0.000 2.519 248 G HA2 0.581 4.542 3.960 0.003 0.000 0.307 248 G HA3 0.581 4.542 3.960 0.003 0.000 0.307 248 G C -1.719 173.136 174.900 -0.074 0.000 1.266 248 G CA -0.345 44.729 45.100 -0.044 0.000 0.970 248 G HN 0.709 nan 8.290 nan 0.000 0.481 249 Q N 0.261 120.004 119.800 -0.095 0.000 2.284 249 Q HA 0.321 4.663 4.340 0.003 0.000 0.269 249 Q C -1.319 174.621 176.000 -0.100 0.000 1.026 249 Q CA -0.676 55.059 55.803 -0.113 0.000 0.831 249 Q CB 1.477 30.146 28.738 -0.114 0.000 1.322 249 Q HN 0.421 nan 8.270 nan 0.000 0.419 250 N N 3.017 121.649 118.700 -0.113 0.000 3.229 250 N HA 0.445 5.187 4.740 0.003 0.000 0.275 250 N C -0.201 175.264 175.510 -0.076 0.000 1.225 250 N CA 1.086 54.086 53.050 -0.083 0.000 1.119 250 N CB 0.690 39.135 38.487 -0.071 0.000 1.392 250 N HN 0.927 nan 8.380 nan 0.000 0.520 251 G N 0.640 109.403 108.800 -0.062 0.000 2.660 251 G HA2 -0.242 3.719 3.960 0.003 0.000 0.215 251 G HA3 -0.242 3.719 3.960 0.003 0.000 0.215 251 G C -0.318 174.555 174.900 -0.045 0.000 1.345 251 G CA -0.852 44.223 45.100 -0.042 0.000 0.877 251 G HN 0.369 nan 8.290 nan 0.000 0.549 252 I N 2.199 122.756 120.570 -0.022 0.000 2.329 252 I HA 0.463 4.635 4.170 0.003 0.000 0.295 252 I C 0.743 176.857 176.117 -0.004 0.000 1.109 252 I CA 0.453 61.747 61.300 -0.010 0.000 1.297 252 I CB 0.122 38.124 38.000 0.004 0.000 1.433 252 I HN 0.842 nan 8.210 nan 0.000 0.509 253 K N 5.051 125.441 120.400 -0.017 0.000 2.756 253 K HA 0.278 4.599 4.320 0.003 0.000 0.286 253 K C -0.816 175.790 176.600 0.009 0.000 1.029 253 K CA -1.091 55.211 56.287 0.026 0.000 0.791 253 K CB 0.492 33.007 32.500 0.024 0.000 1.481 253 K HN 0.200 nan 8.250 nan 0.000 0.360 254 Y N 0.424 120.738 120.300 0.023 0.000 2.757 254 Y HA 0.088 4.640 4.550 0.003 0.000 0.344 254 Y C 0.122 176.032 175.900 0.016 0.000 1.263 254 Y CA -0.273 57.842 58.100 0.026 0.000 1.493 254 Y CB -0.034 38.453 38.460 0.045 0.000 1.342 254 Y HN 0.646 nan 8.280 nan 0.000 0.627 255 D N 2.768 123.162 120.400 -0.010 0.000 2.356 255 D HA -0.009 4.632 4.640 0.003 0.000 0.272 255 D C 0.380 176.577 176.300 -0.171 0.000 1.337 255 D CA 0.396 54.351 54.000 -0.075 0.000 0.970 255 D CB 0.615 41.428 40.800 0.021 0.000 1.092 255 D HN 0.737 nan 8.370 nan 0.000 0.516 256 Q N 2.010 121.609 119.800 -0.335 0.000 2.212 256 Q HA -0.040 4.302 4.340 0.003 0.000 0.199 256 Q C -0.046 175.874 176.000 -0.133 0.000 0.950 256 Q CA 0.383 56.012 55.803 -0.291 0.000 0.863 256 Q CB 0.285 28.817 28.738 -0.344 0.000 0.944 256 Q HN 0.532 nan 8.270 nan 0.000 0.465 257 D N 0.657 120.992 120.400 -0.109 0.000 2.689 257 D HA -0.162 4.480 4.640 0.003 0.000 0.237 257 D C -0.716 175.596 176.300 0.021 0.000 1.148 257 D CA 0.691 54.655 54.000 -0.060 0.000 0.656 257 D CB -1.341 39.380 40.800 -0.131 0.000 1.050 257 D HN 0.246 nan 8.370 nan 0.000 0.426 258 L N -0.312 120.923 121.223 0.021 0.000 2.472 258 L HA 0.210 4.552 4.340 0.003 0.000 0.260 258 L C 1.737 178.688 176.870 0.136 0.000 1.209 258 L CA -0.542 54.341 54.840 0.071 0.000 0.817 258 L CB 0.325 42.385 42.059 0.002 0.000 1.106 258 L HN 0.119 nan 8.230 nan 0.000 0.479 259 R N 0.645 121.212 120.500 0.111 0.000 2.643 259 R HA 0.076 4.418 4.340 0.003 0.000 0.270 259 R C -0.392 175.878 176.300 -0.049 0.000 1.061 259 R CA -0.603 55.452 56.100 -0.076 0.000 1.107 259 R CB 0.234 30.397 30.300 -0.228 0.000 0.999 259 R HN 0.340 nan 8.270 nan 0.000 0.460 260 F N 1.993 121.822 119.950 -0.202 0.000 2.623 260 F HA 0.171 4.699 4.527 0.002 0.000 0.383 260 F C 1.403 177.149 175.800 -0.089 0.000 1.077 260 F CA 1.941 59.900 58.000 -0.069 0.000 1.268 260 F CB 0.492 39.552 39.000 0.099 0.000 1.053 260 F HN 0.951 nan 8.300 nan 0.000 0.571 261 G N 3.160 111.431 108.800 -0.882 0.000 2.308 261 G HA2 -0.140 3.822 3.960 0.003 0.000 0.221 261 G HA3 -0.140 3.822 3.960 0.003 0.000 0.221 261 G C 0.364 175.054 174.900 -0.350 0.000 1.032 261 G CA 0.012 44.712 45.100 -0.666 0.000 0.623 261 G HN 1.313 nan 8.290 nan 0.000 0.506 262 A N 0.219 122.895 122.820 -0.240 0.000 2.327 262 A HA 0.793 5.115 4.320 0.003 0.000 0.255 262 A C 1.972 179.470 177.584 -0.143 0.000 1.099 262 A CA 2.095 54.042 52.037 -0.151 0.000 0.801 262 A CB -0.021 18.923 19.000 -0.093 0.000 1.062 262 A HN 2.590 nan 8.150 nan 0.000 0.496 263 G N -0.137 108.600 108.800 -0.105 0.000 2.554 263 G HA2 -0.179 3.783 3.960 0.003 0.000 0.253 263 G HA3 -0.179 3.783 3.960 0.003 0.000 0.253 263 G C -0.141 174.704 174.900 -0.091 0.000 1.172 263 G CA 0.462 45.505 45.100 -0.094 0.000 0.950 263 G HN 1.236 nan 8.290 nan 0.000 0.557 264 D N 1.429 121.779 120.400 -0.084 0.000 2.441 264 D HA 0.412 5.054 4.640 0.003 0.000 0.221 264 D C 1.533 177.787 176.300 -0.078 0.000 1.156 264 D CA -0.406 53.559 54.000 -0.059 0.000 0.896 264 D CB 1.006 41.792 40.800 -0.024 0.000 1.028 264 D HN 0.405 nan 8.370 nan 0.000 0.509 265 L N 5.410 126.575 121.223 -0.097 0.000 2.046 265 L HA -0.058 4.283 4.340 0.003 0.000 0.208 265 L C 2.071 178.886 176.870 -0.091 0.000 1.077 265 L CA 1.566 56.327 54.840 -0.133 0.000 0.747 265 L CB -0.221 41.755 42.059 -0.139 0.000 0.896 265 L HN 0.341 nan 8.230 nan 0.000 0.432 266 R N -0.468 120.004 120.500 -0.047 0.000 2.092 266 R HA -0.013 4.329 4.340 0.003 0.000 0.231 266 R C 2.134 178.524 176.300 0.150 0.000 1.119 266 R CA 1.164 57.259 56.100 -0.008 0.000 0.970 266 R CB -0.742 29.589 30.300 0.051 0.000 0.864 266 R HN 0.505 nan 8.270 nan 0.000 0.440 267 A N 1.248 124.168 122.820 0.167 0.000 1.972 267 A HA -0.070 4.252 4.320 0.003 0.000 0.219 267 A C 2.351 180.066 177.584 0.219 0.000 1.169 267 A CA 1.618 53.801 52.037 0.242 0.000 0.635 267 A CB -0.388 18.713 19.000 0.168 0.000 0.810 267 A HN 0.350 nan 8.150 nan 0.000 0.446 268 A N -1.182 121.692 122.820 0.089 0.000 1.969 268 A HA 0.008 4.330 4.320 0.003 0.000 0.218 268 A C 1.992 179.627 177.584 0.086 0.000 1.169 268 A CA 1.466 53.540 52.037 0.062 0.000 0.635 268 A CB -0.638 18.158 19.000 -0.340 0.000 0.810 268 A HN 0.706 nan 8.150 nan 0.000 0.445 269 F N -0.835 119.017 119.950 -0.163 0.000 2.084 269 F HA -0.138 4.391 4.527 0.002 0.000 0.296 269 F C 1.943 177.586 175.800 -0.263 0.000 1.111 269 F CA 1.651 59.461 58.000 -0.316 0.000 1.224 269 F CB -0.489 38.176 39.000 -0.559 0.000 0.991 269 F HN 0.367 nan 8.300 nan 0.000 0.471 270 W N -0.016 121.275 121.300 -0.015 0.000 2.425 270 W HA -0.081 4.582 4.660 0.005 0.000 0.277 270 W C 2.110 178.582 176.519 -0.078 0.000 1.231 270 W CA 0.480 57.763 57.345 -0.104 0.000 1.248 270 W CB -0.398 29.085 29.460 0.039 0.000 1.117 270 W HN 0.160 nan 8.180 nan 0.000 0.568 271 L N -0.116 121.231 121.223 0.207 0.000 2.044 271 L HA -0.112 4.229 4.340 0.003 0.000 0.205 271 L C 2.119 179.037 176.870 0.079 0.000 1.075 271 L CA 1.725 56.676 54.840 0.186 0.000 0.747 271 L CB -1.035 41.224 42.059 0.334 0.000 0.903 271 L HN -0.161 nan 8.230 nan 0.000 0.435 272 V N 0.306 120.217 119.914 -0.006 0.000 2.343 272 V HA -0.315 3.807 4.120 0.003 0.000 0.247 272 V C 2.341 178.341 176.094 -0.156 0.000 1.051 272 V CA 1.996 64.211 62.300 -0.142 0.000 1.036 272 V CB -0.887 30.727 31.823 -0.348 0.000 0.654 272 V HN 0.644 nan 8.190 nan 0.000 0.451 273 D N -0.147 120.094 120.400 -0.264 0.000 2.123 273 D HA -0.216 4.426 4.640 0.003 0.000 0.196 273 D C 1.959 178.244 176.300 -0.025 0.000 0.992 273 D CA 1.591 55.467 54.000 -0.207 0.000 0.833 273 D CB -0.106 40.490 40.800 -0.339 0.000 0.954 273 D HN 0.320 nan 8.370 nan 0.000 0.455 274 L N 0.050 121.286 121.223 0.022 0.000 2.044 274 L HA 0.041 4.383 4.340 0.003 0.000 0.205 274 L C 2.168 179.068 176.870 0.049 0.000 1.075 274 L CA 1.362 56.232 54.840 0.050 0.000 0.747 274 L CB -0.609 41.482 42.059 0.052 0.000 0.903 274 L HN 0.182 nan 8.230 nan 0.000 0.435 275 L N -0.410 120.845 121.223 0.054 0.000 2.043 275 L HA -0.204 4.138 4.340 0.003 0.000 0.212 275 L C 2.627 179.582 176.870 0.143 0.000 1.075 275 L CA 1.303 56.206 54.840 0.106 0.000 0.752 275 L CB -0.756 41.395 42.059 0.153 0.000 0.891 275 L HN 0.358 nan 8.230 nan 0.000 0.432 276 E N -0.236 120.023 120.200 0.099 0.000 2.112 276 E HA -0.109 4.243 4.350 0.003 0.000 0.190 276 E C 2.395 179.033 176.600 0.063 0.000 0.979 276 E CA 1.445 57.896 56.400 0.085 0.000 0.814 276 E CB -0.137 29.595 29.700 0.052 0.000 0.762 276 E HN 0.542 nan 8.360 nan 0.000 0.460 277 S N 0.900 116.633 115.700 0.055 0.000 2.406 277 S HA 0.061 4.533 4.470 0.003 0.000 0.228 277 S C 2.124 176.760 174.600 0.059 0.000 1.020 277 S CA 0.809 59.041 58.200 0.053 0.000 0.965 277 S CB -0.034 63.200 63.200 0.058 0.000 0.798 277 S HN 0.200 nan 8.310 nan 0.000 0.488 278 A N 1.070 123.934 122.820 0.072 0.000 2.206 278 A HA 0.524 4.845 4.320 0.003 0.000 0.211 278 A C 1.736 179.370 177.584 0.083 0.000 1.158 278 A CA 0.564 52.647 52.037 0.078 0.000 0.761 278 A CB -1.259 17.793 19.000 0.087 0.000 0.801 278 A HN 1.555 nan 8.150 nan 0.000 0.473 279 G N -1.512 107.338 108.800 0.083 0.000 2.225 279 G HA2 -0.318 3.643 3.960 0.003 0.000 0.264 279 G HA3 -0.318 3.643 3.960 0.003 0.000 0.264 279 G C -0.005 174.939 174.900 0.073 0.000 1.060 279 G CA 0.164 45.298 45.100 0.058 0.000 0.833 279 G HN 1.038 nan 8.290 nan 0.000 0.498 280 Y N 1.306 121.605 120.300 -0.001 0.000 2.881 280 Y HA 0.263 4.815 4.550 0.003 0.000 0.335 280 Y C 1.397 177.269 175.900 -0.046 0.000 1.263 280 Y CA 0.621 58.713 58.100 -0.014 0.000 1.572 280 Y CB 0.787 39.242 38.460 -0.009 0.000 1.237 280 Y HN 0.583 nan 8.280 nan 0.000 0.568 281 S N 3.291 118.589 115.700 -0.670 0.000 2.603 281 S HA 0.367 4.839 4.470 0.003 0.000 0.232 281 S C 0.746 174.907 174.600 -0.733 0.000 1.016 281 S CA -0.024 57.843 58.200 -0.555 0.000 0.976 281 S CB -0.384 62.644 63.200 -0.287 0.000 0.921 281 S HN 0.907 nan 8.310 nan 0.000 0.516 282 G N 1.993 109.995 108.800 -1.331 0.000 2.588 282 G HA2 0.548 4.510 3.960 0.003 0.000 0.278 282 G HA3 0.548 4.510 3.960 0.003 0.000 0.278 282 G C -3.003 171.569 174.900 -0.546 0.000 1.307 282 G CA -1.703 42.925 45.100 -0.787 0.000 1.016 282 G HN 0.276 nan 8.290 nan 0.000 0.503 283 P HA 0.256 nan 4.420 nan 0.000 0.269 283 P C -0.534 176.619 177.300 -0.246 0.000 1.209 283 P CA -0.193 62.757 63.100 -0.250 0.000 0.776 283 P CB 0.555 32.173 31.700 -0.137 0.000 0.876 284 R N 1.588 121.895 120.500 -0.323 0.000 2.391 284 R HA 0.216 4.557 4.340 0.003 0.000 0.310 284 R C 0.165 176.082 176.300 -0.639 0.000 1.174 284 R CA -0.113 55.705 56.100 -0.469 0.000 1.118 284 R CB -0.591 29.333 30.300 -0.628 0.000 1.134 284 R HN 0.533 nan 8.270 nan 0.000 0.524 285 H N 3.262 121.934 119.070 -0.662 0.000 2.502 285 H HA 0.218 4.776 4.556 0.003 0.000 0.327 285 H C -0.830 174.061 175.328 -0.729 0.000 1.099 285 H CA -0.509 55.218 56.048 -0.535 0.000 1.323 285 H CB 0.654 30.326 29.762 -0.150 0.000 1.450 285 H HN 0.265 nan 8.280 nan 0.000 0.502 286 F N 3.163 122.634 119.950 -0.798 0.000 2.404 286 F HA 0.104 4.632 4.527 0.003 0.000 0.354 286 F C 0.402 175.881 175.800 -0.536 0.000 1.122 286 F CA -0.830 56.801 58.000 -0.615 0.000 1.080 286 F CB 1.129 39.688 39.000 -0.736 0.000 1.131 286 F HN 0.512 nan 8.300 nan 0.000 0.471 287 D N 5.462 125.815 120.400 -0.078 0.000 2.477 287 D HA 0.275 4.917 4.640 0.003 0.000 0.239 287 D C -1.156 175.250 176.300 0.177 0.000 1.102 287 D CA -0.157 53.878 54.000 0.058 0.000 0.901 287 D CB 0.031 40.926 40.800 0.157 0.000 1.026 287 D HN 0.214 nan 8.370 nan 0.000 0.515 288 F N 0.224 120.158 119.950 -0.027 0.000 2.629 288 F HA 0.668 5.197 4.527 0.004 0.000 0.316 288 F C -1.364 174.406 175.800 -0.049 0.000 1.081 288 F CA -1.192 56.793 58.000 -0.026 0.000 0.954 288 F CB 1.360 40.368 39.000 0.014 0.000 1.337 288 F HN -0.184 nan 8.300 nan 0.000 0.474 289 K N 2.764 122.905 120.400 -0.433 0.000 2.450 289 K HA 0.456 4.777 4.320 0.003 0.000 0.257 289 K C -2.865 173.564 176.600 -0.285 0.000 0.953 289 K CA -1.904 54.051 56.287 -0.554 0.000 0.844 289 K CB 1.962 34.018 32.500 -0.740 0.000 1.103 289 K HN 0.323 nan 8.250 nan 0.000 0.429 290 P HA 0.078 nan 4.420 nan 0.000 0.267 290 P C -2.520 174.901 177.300 0.201 0.000 1.209 290 P CA -1.124 62.014 63.100 0.064 0.000 0.763 290 P CB 0.011 31.708 31.700 -0.005 0.000 0.816 291 P HA -0.029 nan 4.420 nan 0.000 0.266 291 P C 0.956 178.364 177.300 0.181 0.000 1.193 291 P CA 0.036 63.273 63.100 0.228 0.000 0.770 291 P CB 0.407 32.187 31.700 0.133 0.000 0.836 292 R N 1.195 121.816 120.500 0.200 0.000 2.339 292 R HA -0.060 4.281 4.340 0.003 0.000 0.199 292 R C 0.902 177.166 176.300 -0.059 0.000 1.018 292 R CA 1.457 57.532 56.100 -0.043 0.000 1.036 292 R CB -1.218 28.997 30.300 -0.142 0.000 0.899 292 R HN 0.453 nan 8.270 nan 0.000 0.473 293 T N -2.197 112.354 114.554 -0.006 0.000 3.072 293 T HA -0.000 4.352 4.350 0.003 0.000 0.266 293 T C 0.364 175.034 174.700 -0.050 0.000 1.127 293 T CA 0.360 62.446 62.100 -0.024 0.000 1.107 293 T CB -0.006 68.864 68.868 0.003 0.000 0.910 293 T HN 0.158 nan 8.240 nan 0.000 0.513 294 E N 3.047 123.207 120.200 -0.067 0.000 2.277 294 E HA 0.373 4.725 4.350 0.003 0.000 0.274 294 E C -0.218 176.277 176.600 -0.175 0.000 1.022 294 E CA -0.679 55.668 56.400 -0.088 0.000 0.853 294 E CB 1.140 30.803 29.700 -0.063 0.000 1.086 294 E HN 0.622 nan 8.360 nan 0.000 0.397 295 D N 0.013 120.322 120.400 -0.152 0.000 2.478 295 D HA 0.057 4.699 4.640 0.003 0.000 0.269 295 D C 0.751 176.901 176.300 -0.249 0.000 1.232 295 D CA -0.502 53.364 54.000 -0.223 0.000 1.059 295 D CB 0.137 40.881 40.800 -0.093 0.000 1.104 295 D HN 0.178 nan 8.370 nan 0.000 0.566 296 F N -0.175 119.734 119.950 -0.068 0.000 2.269 296 F HA -0.079 4.450 4.527 0.003 0.000 0.301 296 F C 1.965 177.719 175.800 -0.076 0.000 1.082 296 F CA 0.990 58.912 58.000 -0.130 0.000 1.360 296 F CB -0.370 38.635 39.000 0.008 0.000 1.041 296 F HN 0.272 nan 8.300 nan 0.000 0.512 297 D N -0.477 120.040 120.400 0.195 0.000 2.144 297 D HA -0.097 4.545 4.640 0.003 0.000 0.200 297 D C 2.518 178.892 176.300 0.124 0.000 0.978 297 D CA 1.394 55.519 54.000 0.210 0.000 0.833 297 D CB -0.626 40.267 40.800 0.154 0.000 0.961 297 D HN 0.351 nan 8.370 nan 0.000 0.470 298 G N 0.638 109.459 108.800 0.036 0.000 2.448 298 G HA2 -0.130 3.832 3.960 0.003 0.000 0.218 298 G HA3 -0.130 3.832 3.960 0.003 0.000 0.218 298 G C 1.869 176.762 174.900 -0.013 0.000 1.135 298 G CA 0.229 45.339 45.100 0.016 0.000 0.784 298 G HN 0.177 nan 8.290 nan 0.000 0.543 299 V N -0.130 119.707 119.914 -0.128 0.000 2.295 299 V HA -0.183 3.939 4.120 0.003 0.000 0.246 299 V C 2.422 178.394 176.094 -0.204 0.000 1.049 299 V CA 1.829 63.970 62.300 -0.264 0.000 1.024 299 V CB -0.607 30.892 31.823 -0.541 0.000 0.648 299 V HN 0.654 nan 8.190 nan 0.000 0.447 300 W N -0.321 121.046 121.300 0.113 0.000 2.436 300 W HA 0.040 4.701 4.660 0.002 0.000 0.284 300 W C 2.532 179.060 176.519 0.016 0.000 1.225 300 W CA 0.597 57.968 57.345 0.043 0.000 1.271 300 W CB -0.392 29.085 29.460 0.029 0.000 1.114 300 W HN 0.179 nan 8.180 nan 0.000 0.559 301 A N -0.316 122.623 122.820 0.199 0.000 1.930 301 A HA -0.193 4.129 4.320 0.003 0.000 0.217 301 A C 2.003 179.618 177.584 0.051 0.000 1.175 301 A CA 1.970 54.071 52.037 0.107 0.000 0.627 301 A CB -1.114 17.933 19.000 0.078 0.000 0.815 301 A HN 0.165 nan 8.150 nan 0.000 0.443 302 S N -0.531 115.210 115.700 0.067 0.000 2.356 302 S HA -0.060 4.412 4.470 0.003 0.000 0.223 302 S C 2.242 176.761 174.600 -0.136 0.000 1.032 302 S CA 1.513 59.740 58.200 0.046 0.000 1.005 302 S CB -0.455 62.904 63.200 0.264 0.000 0.867 302 S HN 0.789 nan 8.310 nan 0.000 0.449 303 A N 1.337 124.155 122.820 -0.003 0.000 1.883 303 A HA 0.085 4.406 4.320 0.003 0.000 0.217 303 A C 2.416 179.911 177.584 -0.148 0.000 1.186 303 A CA 1.997 53.952 52.037 -0.137 0.000 0.624 303 A CB -1.358 17.598 19.000 -0.075 0.000 0.822 303 A HN 0.679 nan 8.150 nan 0.000 0.444 304 A N -0.526 122.260 122.820 -0.056 0.000 1.902 304 A HA 0.097 4.419 4.320 0.003 0.000 0.217 304 A C 2.439 179.944 177.584 -0.132 0.000 1.181 304 A CA 1.989 53.992 52.037 -0.056 0.000 0.623 304 A CB -1.460 17.544 19.000 0.007 0.000 0.818 304 A HN 0.803 nan 8.150 nan 0.000 0.443 305 G N -0.822 107.891 108.800 -0.145 0.000 2.442 305 G HA2 -0.288 3.674 3.960 0.003 0.000 0.219 305 G HA3 -0.288 3.674 3.960 0.003 0.000 0.219 305 G C 1.557 176.288 174.900 -0.282 0.000 1.141 305 G CA 1.323 46.319 45.100 -0.173 0.000 0.763 305 G HN 0.538 nan 8.290 nan 0.000 0.554 306 C N 0.460 119.462 119.300 -0.497 0.000 2.413 306 C HA -0.018 4.444 4.460 0.003 0.000 0.276 306 C C 3.001 177.585 174.990 -0.676 0.000 1.248 306 C CA 1.170 59.724 59.018 -0.772 0.000 1.742 306 C CB -0.866 25.842 27.740 -1.719 0.000 2.017 306 C HN 0.468 nan 8.230 nan 0.000 0.481 307 M N -0.157 119.045 119.600 -0.663 0.000 2.123 307 M HA -0.104 4.378 4.480 0.003 0.000 0.263 307 M C 2.513 178.680 176.300 -0.221 0.000 1.069 307 M CA 1.346 56.215 55.300 -0.718 0.000 1.133 307 M CB -0.644 31.566 32.600 -0.651 0.000 1.356 307 M HN 0.340 nan 8.290 nan 0.000 0.415 308 R N 0.823 121.252 120.500 -0.117 0.000 2.096 308 R HA -0.181 4.161 4.340 0.003 0.000 0.240 308 R C 1.788 178.068 176.300 -0.034 0.000 1.139 308 R CA 1.898 57.988 56.100 -0.017 0.000 0.952 308 R CB -0.161 30.117 30.300 -0.036 0.000 0.854 308 R HN 0.356 nan 8.270 nan 0.000 0.436 309 N N -0.380 118.297 118.700 -0.039 0.000 2.188 309 N HA -0.183 4.559 4.740 0.003 0.000 0.184 309 N C 1.443 177.039 175.510 0.144 0.000 1.018 309 N CA 1.096 54.128 53.050 -0.030 0.000 0.858 309 N CB -0.477 37.953 38.487 -0.095 0.000 0.989 309 N HN 0.301 nan 8.380 nan 0.000 0.426 310 Y N 1.741 122.197 120.300 0.260 0.000 2.097 310 Y HA -0.097 4.455 4.550 0.003 0.000 0.282 310 Y C 2.193 178.258 175.900 0.274 0.000 1.152 310 Y CA 1.454 59.798 58.100 0.407 0.000 1.136 310 Y CB -0.367 38.379 38.460 0.476 0.000 0.975 310 Y HN -0.032 nan 8.280 nan 0.000 0.498 311 L N -0.532 120.964 121.223 0.454 0.000 2.131 311 L HA -0.238 4.104 4.340 0.003 0.000 0.210 311 L C 2.286 179.232 176.870 0.126 0.000 1.092 311 L CA 1.248 56.309 54.840 0.370 0.000 0.759 311 L CB -0.515 41.808 42.059 0.439 0.000 0.903 311 L HN 0.313 nan 8.230 nan 0.000 0.435 312 I N -0.429 120.049 120.570 -0.153 0.000 2.286 312 I HA -0.277 3.895 4.170 0.003 0.000 0.245 312 I C 2.348 178.404 176.117 -0.102 0.000 1.104 312 I CA 1.177 62.264 61.300 -0.356 0.000 1.397 312 I CB -0.163 37.510 38.000 -0.544 0.000 1.072 312 I HN 0.194 nan 8.210 nan 0.000 0.417 313 L N 0.662 121.837 121.223 -0.081 0.000 2.083 313 L HA -0.215 4.127 4.340 0.003 0.000 0.209 313 L C 2.601 179.416 176.870 -0.091 0.000 1.083 313 L CA 1.299 56.108 54.840 -0.052 0.000 0.752 313 L CB -0.604 41.404 42.059 -0.085 0.000 0.899 313 L HN 0.227 nan 8.230 nan 0.000 0.433 314 K N 0.633 120.958 120.400 -0.125 0.000 2.063 314 K HA -0.263 4.058 4.320 0.003 0.000 0.208 314 K C 2.120 178.735 176.600 0.026 0.000 1.048 314 K CA 1.828 58.067 56.287 -0.081 0.000 0.928 314 K CB -0.058 32.453 32.500 0.018 0.000 0.713 314 K HN 0.352 nan 8.250 nan 0.000 0.442 315 E N 0.159 120.418 120.200 0.098 0.000 2.107 315 E HA -0.193 4.159 4.350 0.003 0.000 0.191 315 E C 1.812 178.493 176.600 0.135 0.000 0.982 315 E CA 0.609 57.095 56.400 0.143 0.000 0.809 315 E CB 0.110 29.959 29.700 0.248 0.000 0.756 315 E HN 0.204 nan 8.360 nan 0.000 0.459 316 R N 0.463 121.046 120.500 0.137 0.000 2.092 316 R HA -0.032 4.309 4.340 0.003 0.000 0.231 316 R C 2.281 178.729 176.300 0.247 0.000 1.119 316 R CA 1.211 57.437 56.100 0.211 0.000 0.970 316 R CB -0.968 29.459 30.300 0.210 0.000 0.864 316 R HN 0.290 nan 8.270 nan 0.000 0.440 317 A N 1.200 124.068 122.820 0.081 0.000 1.930 317 A HA 0.027 4.348 4.320 0.003 0.000 0.217 317 A C 2.386 179.998 177.584 0.047 0.000 1.175 317 A CA 1.560 53.534 52.037 -0.105 0.000 0.627 317 A CB -0.481 18.248 19.000 -0.452 0.000 0.815 317 A HN 0.318 nan 8.150 nan 0.000 0.443 318 A N 0.014 122.856 122.820 0.037 0.000 1.902 318 A HA 0.172 4.493 4.320 0.003 0.000 0.217 318 A C 2.502 180.111 177.584 0.042 0.000 1.181 318 A CA 2.019 54.082 52.037 0.044 0.000 0.623 318 A CB -1.022 18.006 19.000 0.047 0.000 0.818 318 A HN 1.029 nan 8.150 nan 0.000 0.443 319 A N -1.049 121.811 122.820 0.067 0.000 1.902 319 A HA -0.058 4.264 4.320 0.003 0.000 0.217 319 A C 2.042 179.510 177.584 -0.194 0.000 1.181 319 A CA 1.646 53.707 52.037 0.041 0.000 0.623 319 A CB -0.747 18.363 19.000 0.182 0.000 0.818 319 A HN 0.746 nan 8.150 nan 0.000 0.443 320 F N 0.762 120.446 119.950 -0.444 0.000 2.069 320 F HA -0.192 4.336 4.527 0.002 0.000 0.298 320 F C 2.334 177.981 175.800 -0.255 0.000 1.113 320 F CA 1.995 59.613 58.000 -0.638 0.000 1.214 320 F CB -0.126 38.759 39.000 -0.191 0.000 0.978 320 F HN 0.056 nan 8.300 nan 0.000 0.474 321 R N 0.518 120.938 120.500 -0.132 0.000 2.189 321 R HA 0.027 4.369 4.340 0.003 0.000 0.223 321 R C 2.136 178.343 176.300 -0.156 0.000 1.092 321 R CA 0.990 56.981 56.100 -0.180 0.000 0.989 321 R CB -1.271 29.031 30.300 0.003 0.000 0.876 321 R HN 0.445 nan 8.270 nan 0.000 0.457 322 A N 0.862 123.615 122.820 -0.112 0.000 2.123 322 A HA -0.045 4.276 4.320 0.003 0.000 0.214 322 A C 0.567 178.113 177.584 -0.063 0.000 1.152 322 A CA -0.083 51.918 52.037 -0.061 0.000 0.728 322 A CB -0.031 18.960 19.000 -0.014 0.000 0.814 322 A HN 0.049 nan 8.150 nan 0.000 0.464 323 D N 0.147 120.479 120.400 -0.113 0.000 2.371 323 D HA 0.188 4.829 4.640 0.003 0.000 0.256 323 D C -1.736 174.536 176.300 -0.047 0.000 1.193 323 D CA -1.959 52.021 54.000 -0.033 0.000 0.881 323 D CB 1.297 42.122 40.800 0.042 0.000 1.143 323 D HN 0.024 nan 8.370 nan 0.000 0.473 324 P HA -0.080 nan 4.420 nan 0.000 0.218 324 P C 1.006 178.302 177.300 -0.006 0.000 1.149 324 P CA 0.835 63.929 63.100 -0.010 0.000 0.817 324 P CB 0.383 32.087 31.700 0.006 0.000 0.785 325 E N -0.611 119.599 120.200 0.016 0.000 2.106 325 E HA -0.106 4.246 4.350 0.003 0.000 0.192 325 E C 1.836 178.440 176.600 0.007 0.000 0.984 325 E CA 0.823 57.239 56.400 0.026 0.000 0.806 325 E CB -0.308 29.426 29.700 0.057 0.000 0.750 325 E HN -0.003 nan 8.360 nan 0.000 0.458 326 V N 0.929 120.818 119.914 -0.041 0.000 2.453 326 V HA -0.249 3.873 4.120 0.003 0.000 0.247 326 V C 2.109 178.123 176.094 -0.133 0.000 1.048 326 V CA 1.632 63.842 62.300 -0.150 0.000 1.049 326 V CB -0.359 31.182 31.823 -0.470 0.000 0.672 326 V HN 0.267 nan 8.190 nan 0.000 0.457 327 Q N -0.521 119.215 119.800 -0.107 0.000 2.167 327 Q HA -0.212 4.129 4.340 0.003 0.000 0.202 327 Q C 2.307 178.293 176.000 -0.023 0.000 0.970 327 Q CA 1.455 57.219 55.803 -0.066 0.000 0.855 327 Q CB -0.107 28.601 28.738 -0.051 0.000 0.911 327 Q HN 0.656 nan 8.270 nan 0.000 0.438 328 E N 0.302 120.495 120.200 -0.012 0.000 2.072 328 E HA -0.164 4.188 4.350 0.003 0.000 0.191 328 E C 1.965 178.577 176.600 0.020 0.000 0.985 328 E CA 0.855 57.259 56.400 0.007 0.000 0.801 328 E CB -0.017 29.689 29.700 0.011 0.000 0.750 328 E HN 0.340 nan 8.360 nan 0.000 0.452 329 A N 1.021 123.858 122.820 0.028 0.000 1.933 329 A HA -0.160 4.162 4.320 0.003 0.000 0.218 329 A C 2.163 179.791 177.584 0.073 0.000 1.175 329 A CA 0.975 53.047 52.037 0.058 0.000 0.628 329 A CB -0.595 18.457 19.000 0.087 0.000 0.814 329 A HN 0.194 nan 8.150 nan 0.000 0.444 330 L N -1.238 120.018 121.223 0.055 0.000 2.083 330 L HA -0.177 4.165 4.340 0.003 0.000 0.209 330 L C 2.862 179.771 176.870 0.064 0.000 1.083 330 L CA 1.341 56.226 54.840 0.074 0.000 0.752 330 L CB -0.403 41.681 42.059 0.042 0.000 0.899 330 L HN 0.359 nan 8.230 nan 0.000 0.433 331 R N -0.289 120.234 120.500 0.040 0.000 2.090 331 R HA -0.060 4.282 4.340 0.003 0.000 0.228 331 R C 2.408 178.727 176.300 0.032 0.000 1.110 331 R CA 1.130 57.249 56.100 0.033 0.000 0.973 331 R CB -0.383 29.929 30.300 0.020 0.000 0.869 331 R HN 0.314 nan 8.270 nan 0.000 0.440 332 A N 0.374 123.213 122.820 0.031 0.000 2.019 332 A HA -0.091 4.231 4.320 0.003 0.000 0.219 332 A C 1.869 179.457 177.584 0.006 0.000 1.164 332 A CA 1.456 53.503 52.037 0.017 0.000 0.644 332 A CB -0.086 18.924 19.000 0.017 0.000 0.805 332 A HN 0.179 nan 8.150 nan 0.000 0.449 333 S N -1.691 114.037 115.700 0.045 0.000 2.575 333 S HA 0.236 4.708 4.470 0.003 0.000 0.215 333 S C 0.467 175.122 174.600 0.092 0.000 0.966 333 S CA 0.095 58.327 58.200 0.053 0.000 0.911 333 S CB 0.077 63.420 63.200 0.239 0.000 0.780 333 S HN 0.542 nan 8.310 nan 0.000 0.514 334 R N 0.350 120.890 120.500 0.067 0.000 3.656 334 R HA -0.103 4.238 4.340 0.003 0.000 0.297 334 R C 0.558 176.907 176.300 0.081 0.000 1.166 334 R CA 0.157 56.293 56.100 0.060 0.000 0.799 334 R CB -2.494 27.832 30.300 0.043 0.000 1.285 334 R HN 0.244 nan 8.270 nan 0.000 0.477 335 L N 0.667 121.948 121.223 0.097 0.000 2.187 335 L HA -0.209 4.132 4.340 0.003 0.000 0.213 335 L C 2.146 179.046 176.870 0.050 0.000 1.100 335 L CA 2.532 57.418 54.840 0.076 0.000 0.765 335 L CB -0.996 41.109 42.059 0.076 0.000 0.904 335 L HN 0.470 nan 8.230 nan 0.000 0.437 336 D N -0.531 119.895 120.400 0.044 0.000 2.144 336 D HA -0.221 4.420 4.640 0.003 0.000 0.200 336 D C 1.671 177.989 176.300 0.030 0.000 0.978 336 D CA 0.935 54.955 54.000 0.032 0.000 0.833 336 D CB -0.330 40.486 40.800 0.027 0.000 0.961 336 D HN 0.392 nan 8.370 nan 0.000 0.470 337 E N -0.296 119.923 120.200 0.032 0.000 2.208 337 E HA -0.066 4.286 4.350 0.003 0.000 0.193 337 E C 2.098 178.714 176.600 0.026 0.000 0.988 337 E CA 0.022 56.439 56.400 0.028 0.000 0.828 337 E CB -0.064 29.654 29.700 0.030 0.000 0.763 337 E HN 0.156 nan 8.360 nan 0.000 0.478 338 L N 0.822 122.063 121.223 0.030 0.000 2.083 338 L HA -0.104 4.238 4.340 0.003 0.000 0.209 338 L C 2.046 178.923 176.870 0.013 0.000 1.083 338 L CA 1.831 56.682 54.840 0.019 0.000 0.752 338 L CB -0.337 41.733 42.059 0.018 0.000 0.899 338 L HN -0.021 nan 8.230 nan 0.000 0.433 339 A N -0.805 122.027 122.820 0.019 0.000 2.235 339 A HA 0.068 4.390 4.320 0.003 0.000 0.208 339 A C 1.103 178.701 177.584 0.023 0.000 1.172 339 A CA 0.061 52.112 52.037 0.023 0.000 0.786 339 A CB -0.462 18.553 19.000 0.026 0.000 0.804 339 A HN 0.401 nan 8.150 nan 0.000 0.479 340 R N 0.491 121.003 120.500 0.020 0.000 2.428 340 R HA 0.413 4.755 4.340 0.003 0.000 0.294 340 R C -2.730 173.579 176.300 0.016 0.000 1.000 340 R CA -1.941 54.170 56.100 0.018 0.000 0.960 340 R CB 0.203 30.513 30.300 0.017 0.000 1.076 340 R HN 0.046 nan 8.270 nan 0.000 0.475 341 P HA 0.006 nan 4.420 nan 0.000 0.266 341 P C 0.316 177.620 177.300 0.007 0.000 1.195 341 P CA 0.173 63.282 63.100 0.015 0.000 0.768 341 P CB 0.635 32.344 31.700 0.015 0.000 0.838 342 T N 0.916 115.472 114.554 0.003 0.000 2.821 342 T HA 0.019 4.371 4.350 0.003 0.000 0.267 342 T C 0.914 175.609 174.700 -0.009 0.000 1.046 342 T CA 1.602 63.698 62.100 -0.007 0.000 1.139 342 T CB -0.077 68.783 68.868 -0.013 0.000 0.871 342 T HN 0.564 nan 8.240 nan 0.000 0.454 343 A N -0.053 122.764 122.820 -0.004 0.000 3.409 343 A HA 0.761 5.082 4.320 0.003 0.000 0.282 343 A C 1.052 178.636 177.584 -0.001 0.000 1.064 343 A CA 0.029 52.063 52.037 -0.006 0.000 0.889 343 A CB 0.055 19.047 19.000 -0.012 0.000 1.251 343 A HN 0.250 nan 8.150 nan 0.000 0.538 344 A N 0.553 123.374 122.820 0.003 0.000 2.168 344 A HA 0.032 4.353 4.320 0.003 0.000 0.215 344 A C 1.487 179.073 177.584 0.003 0.000 1.152 344 A CA 1.541 53.581 52.037 0.004 0.000 0.716 344 A CB -0.308 18.696 19.000 0.007 0.000 0.794 344 A HN 0.673 nan 8.150 nan 0.000 0.465 345 D N -0.898 119.503 120.400 0.001 0.000 2.312 345 D HA 0.289 4.931 4.640 0.003 0.000 0.211 345 D C 1.060 177.359 176.300 -0.001 0.000 0.964 345 D CA 0.973 54.973 54.000 0.001 0.000 0.877 345 D CB -0.629 40.172 40.800 0.002 0.000 0.924 345 D HN 0.935 nan 8.370 nan 0.000 0.515 346 G N -0.093 108.705 108.800 -0.003 0.000 2.619 346 G HA2 -0.170 3.792 3.960 0.003 0.000 0.686 346 G HA3 -0.170 3.792 3.960 0.003 0.000 0.686 346 G C 0.050 174.944 174.900 -0.009 0.000 1.256 346 G CA -0.263 44.834 45.100 -0.005 0.000 0.826 346 G HN 0.271 nan 8.290 nan 0.000 0.619 347 L N 0.282 121.498 121.223 -0.011 0.000 2.012 347 L HA -0.049 4.293 4.340 0.003 0.000 0.210 347 L C 2.809 179.669 176.870 -0.018 0.000 1.073 347 L CA 3.415 58.245 54.840 -0.017 0.000 0.748 347 L CB -0.640 41.409 42.059 -0.017 0.000 0.891 347 L HN 0.848 nan 8.230 nan 0.000 0.431 348 Q N -0.239 119.553 119.800 -0.013 0.000 2.050 348 Q HA -0.120 4.222 4.340 0.003 0.000 0.202 348 Q C 2.166 178.161 176.000 -0.009 0.000 0.980 348 Q CA 2.266 58.062 55.803 -0.012 0.000 0.840 348 Q CB -0.598 28.135 28.738 -0.008 0.000 0.898 348 Q HN 0.610 nan 8.270 nan 0.000 0.424 349 A N -0.164 122.652 122.820 -0.006 0.000 2.015 349 A HA -0.091 4.231 4.320 0.003 0.000 0.219 349 A C 1.973 179.555 177.584 -0.004 0.000 1.163 349 A CA 1.297 53.333 52.037 -0.002 0.000 0.646 349 A CB -0.662 18.338 19.000 0.000 0.000 0.806 349 A HN 0.474 nan 8.150 nan 0.000 0.448 350 L N -0.563 120.653 121.223 -0.011 0.000 2.072 350 L HA 0.005 4.347 4.340 0.003 0.000 0.205 350 L C 2.118 178.977 176.870 -0.019 0.000 1.079 350 L CA 1.474 56.305 54.840 -0.016 0.000 0.752 350 L CB -0.366 41.679 42.059 -0.024 0.000 0.906 350 L HN 0.346 nan 8.230 nan 0.000 0.436 351 L N -0.325 120.882 121.223 -0.026 0.000 2.131 351 L HA -0.182 4.160 4.340 0.003 0.000 0.210 351 L C 1.661 178.523 176.870 -0.014 0.000 1.092 351 L CA 1.143 55.963 54.840 -0.034 0.000 0.759 351 L CB -0.672 41.366 42.059 -0.036 0.000 0.903 351 L HN 0.330 nan 8.230 nan 0.000 0.435 352 D N -1.152 119.246 120.400 -0.002 0.000 2.349 352 D HA -0.049 4.592 4.640 0.003 0.000 0.215 352 D C 0.469 176.782 176.300 0.022 0.000 1.016 352 D CA 0.448 54.454 54.000 0.010 0.000 0.870 352 D CB -0.060 40.744 40.800 0.008 0.000 0.917 352 D HN 0.139 nan 8.370 nan 0.000 0.524 353 D N 0.920 121.334 120.400 0.023 0.000 2.383 353 D HA 0.065 4.707 4.640 0.003 0.000 0.245 353 D C 1.120 177.457 176.300 0.063 0.000 1.263 353 D CA -0.095 53.925 54.000 0.035 0.000 0.936 353 D CB 0.389 41.203 40.800 0.024 0.000 1.053 353 D HN -0.061 nan 8.370 nan 0.000 0.507 354 R N 1.204 121.745 120.500 0.070 0.000 2.189 354 R HA -0.093 4.249 4.340 0.003 0.000 0.223 354 R C 2.054 178.422 176.300 0.114 0.000 1.092 354 R CA 1.039 57.198 56.100 0.098 0.000 0.989 354 R CB 0.003 30.349 30.300 0.077 0.000 0.876 354 R HN 0.389 nan 8.270 nan 0.000 0.457 355 S N 0.091 115.849 115.700 0.096 0.000 2.555 355 S HA 0.007 4.478 4.470 0.003 0.000 0.230 355 S C 1.768 176.455 174.600 0.145 0.000 0.978 355 S CA 0.767 59.041 58.200 0.123 0.000 0.934 355 S CB 0.261 63.518 63.200 0.096 0.000 0.766 355 S HN 0.322 nan 8.310 nan 0.000 0.533 356 A N -0.926 121.952 122.820 0.096 0.000 2.238 356 A HA 0.576 4.898 4.320 0.003 0.000 0.210 356 A C 1.187 178.849 177.584 0.131 0.000 1.179 356 A CA 0.124 52.173 52.037 0.020 0.000 0.827 356 A CB -0.263 18.738 19.000 0.002 0.000 0.856 356 A HN 0.645 nan 8.150 nan 0.000 0.488 357 F N -1.644 118.324 119.950 0.031 0.000 1.759 357 F HA 0.175 4.704 4.527 0.003 0.000 0.239 357 F C 1.392 177.257 175.800 0.108 0.000 1.234 357 F CA 0.592 58.626 58.000 0.057 0.000 1.313 357 F CB -0.298 38.709 39.000 0.011 0.000 1.912 357 F HN 0.046 nan 8.300 nan 0.000 0.254 358 E N 1.023 121.342 120.200 0.199 0.000 2.070 358 E HA -0.199 4.153 4.350 0.003 0.000 0.197 358 E C 0.964 177.568 176.600 0.006 0.000 1.004 358 E CA 2.226 58.673 56.400 0.079 0.000 0.805 358 E CB -0.183 29.598 29.700 0.135 0.000 0.744 358 E HN 0.542 nan 8.360 nan 0.000 0.451 359 E N -0.859 119.377 120.200 0.059 0.000 2.558 359 E HA 0.111 4.463 4.350 0.003 0.000 0.205 359 E C -0.690 175.959 176.600 0.082 0.000 1.006 359 E CA -0.499 55.927 56.400 0.044 0.000 0.961 359 E CB 0.249 29.978 29.700 0.049 0.000 1.044 359 E HN 0.083 nan 8.360 nan 0.000 0.465 360 F N 2.235 122.145 119.950 -0.067 0.000 2.467 360 F HA 0.095 4.624 4.527 0.003 0.000 0.362 360 F C 0.356 176.111 175.800 -0.075 0.000 1.090 360 F CA -0.876 57.090 58.000 -0.057 0.000 1.202 360 F CB 0.644 39.613 39.000 -0.052 0.000 1.113 360 F HN -0.192 nan 8.300 nan 0.000 0.541 361 D N 5.997 126.001 120.400 -0.660 0.000 2.422 361 D HA 0.106 4.748 4.640 0.003 0.000 0.227 361 D C 1.177 176.910 176.300 -0.945 0.000 1.190 361 D CA -0.043 53.593 54.000 -0.607 0.000 0.905 361 D CB 0.753 41.331 40.800 -0.369 0.000 1.034 361 D HN 0.431 nan 8.370 nan 0.000 0.507 362 V N 1.403 120.925 119.914 -0.654 0.000 2.548 362 V HA -0.113 4.009 4.120 0.003 0.000 0.249 362 V C 1.649 177.588 176.094 -0.258 0.000 1.055 362 V CA 1.013 63.049 62.300 -0.439 0.000 1.065 362 V CB -0.297 31.475 31.823 -0.085 0.000 0.681 362 V HN 0.239 nan 8.190 nan 0.000 0.462 363 D N 1.416 121.685 120.400 -0.217 0.000 2.097 363 D HA -0.068 4.574 4.640 0.003 0.000 0.195 363 D C 2.333 178.551 176.300 -0.137 0.000 0.989 363 D CA 2.041 55.958 54.000 -0.138 0.000 0.827 363 D CB -0.447 40.284 40.800 -0.114 0.000 0.966 363 D HN 0.507 nan 8.370 nan 0.000 0.456 364 A N 1.044 123.758 122.820 -0.177 0.000 1.883 364 A HA -0.121 4.201 4.320 0.003 0.000 0.217 364 A C 2.327 179.838 177.584 -0.122 0.000 1.186 364 A CA 2.652 54.604 52.037 -0.141 0.000 0.624 364 A CB -0.956 17.952 19.000 -0.153 0.000 0.822 364 A HN 0.244 nan 8.150 nan 0.000 0.444 365 A N -0.129 122.585 122.820 -0.176 0.000 1.883 365 A HA 0.068 4.390 4.320 0.003 0.000 0.217 365 A C 2.550 180.122 177.584 -0.020 0.000 1.186 365 A CA 2.523 54.523 52.037 -0.062 0.000 0.624 365 A CB -1.196 17.814 19.000 0.017 0.000 0.822 365 A HN 1.207 nan 8.150 nan 0.000 0.444 366 A N -0.169 122.629 122.820 -0.036 0.000 1.892 366 A HA 0.070 4.392 4.320 0.003 0.000 0.218 366 A C 2.467 180.034 177.584 -0.028 0.000 1.188 366 A CA 2.369 54.396 52.037 -0.018 0.000 0.631 366 A CB -1.076 17.909 19.000 -0.025 0.000 0.822 366 A HN 1.242 nan 8.150 nan 0.000 0.447 367 A N -0.792 122.003 122.820 -0.042 0.000 2.121 367 A HA -0.005 4.317 4.320 0.003 0.000 0.218 367 A C 1.413 178.973 177.584 -0.041 0.000 1.154 367 A CA 0.259 52.272 52.037 -0.040 0.000 0.679 367 A CB -0.272 18.701 19.000 -0.045 0.000 0.795 367 A HN 0.492 nan 8.150 nan 0.000 0.458 368 R N 0.784 121.259 120.500 -0.042 0.000 2.343 368 R HA 0.278 4.620 4.340 0.003 0.000 0.326 368 R C 0.665 176.921 176.300 -0.073 0.000 1.055 368 R CA 0.178 56.248 56.100 -0.050 0.000 0.961 368 R CB 0.396 30.672 30.300 -0.040 0.000 0.978 368 R HN 0.365 nan 8.270 nan 0.000 0.443 369 G N 2.582 111.333 108.800 -0.081 0.000 2.491 369 G HA2 -0.007 3.955 3.960 0.003 0.000 0.238 369 G HA3 -0.007 3.955 3.960 0.003 0.000 0.238 369 G C 0.917 175.696 174.900 -0.202 0.000 1.277 369 G CA -0.557 44.472 45.100 -0.117 0.000 0.851 369 G HN 0.494 nan 8.290 nan 0.000 0.573 370 M N 1.847 121.234 119.600 -0.354 0.000 2.541 370 M HA 0.173 4.654 4.480 0.003 0.000 0.252 370 M C 2.080 178.002 176.300 -0.631 0.000 1.125 370 M CA 0.449 55.322 55.300 -0.710 0.000 1.091 370 M CB -0.932 30.752 32.600 -1.527 0.000 1.420 370 M HN 1.245 nan 8.290 nan 0.000 0.486 371 A N 0.106 122.743 122.820 -0.304 0.000 2.826 371 A HA -0.226 4.096 4.320 0.003 0.000 0.274 371 A C 0.867 178.477 177.584 0.045 0.000 1.443 371 A CA 0.772 52.751 52.037 -0.096 0.000 0.833 371 A CB -2.660 16.311 19.000 -0.049 0.000 1.023 371 A HN 0.371 nan 8.150 nan 0.000 0.600 372 F N -0.032 119.943 119.950 0.042 0.000 2.367 372 F HA 0.021 4.550 4.527 0.002 0.000 0.298 372 F C 2.196 178.035 175.800 0.064 0.000 1.094 372 F CA 1.219 59.250 58.000 0.050 0.000 1.409 372 F CB -0.215 38.804 39.000 0.031 0.000 1.064 372 F HN 0.394 nan 8.300 nan 0.000 0.528 373 E N 0.079 120.414 120.200 0.225 0.000 2.107 373 E HA -0.157 4.194 4.350 0.003 0.000 0.191 373 E C 2.334 179.018 176.600 0.141 0.000 0.982 373 E CA 0.541 57.035 56.400 0.157 0.000 0.809 373 E CB -0.346 29.419 29.700 0.108 0.000 0.756 373 E HN 0.353 nan 8.360 nan 0.000 0.459 374 R N 0.812 121.388 120.500 0.127 0.000 2.081 374 R HA -0.134 4.208 4.340 0.003 0.000 0.235 374 R C 2.455 178.856 176.300 0.169 0.000 1.131 374 R CA 0.976 57.148 56.100 0.121 0.000 0.960 374 R CB -0.350 30.005 30.300 0.092 0.000 0.856 374 R HN 0.103 nan 8.270 nan 0.000 0.436 375 L N 1.204 122.553 121.223 0.211 0.000 2.042 375 L HA -0.180 4.162 4.340 0.003 0.000 0.210 375 L C 1.638 178.711 176.870 0.338 0.000 1.076 375 L CA 2.352 57.363 54.840 0.284 0.000 0.749 375 L CB -0.704 41.539 42.059 0.307 0.000 0.893 375 L HN 0.241 nan 8.230 nan 0.000 0.432 376 D N -1.637 118.925 120.400 0.269 0.000 2.144 376 D HA -0.228 4.414 4.640 0.003 0.000 0.200 376 D C 2.149 178.562 176.300 0.189 0.000 0.978 376 D CA 0.845 54.997 54.000 0.253 0.000 0.833 376 D CB 0.038 40.949 40.800 0.184 0.000 0.961 376 D HN 0.392 nan 8.370 nan 0.000 0.470 377 Q N -0.071 119.820 119.800 0.152 0.000 2.119 377 Q HA -0.002 4.340 4.340 0.003 0.000 0.201 377 Q C 2.076 178.149 176.000 0.122 0.000 0.972 377 Q CA 1.043 56.906 55.803 0.100 0.000 0.847 377 Q CB -0.308 28.476 28.738 0.078 0.000 0.903 377 Q HN 0.391 nan 8.270 nan 0.000 0.433 378 L N -0.501 120.844 121.223 0.204 0.000 2.083 378 L HA -0.157 4.185 4.340 0.003 0.000 0.209 378 L C 2.271 179.370 176.870 0.382 0.000 1.083 378 L CA 1.121 56.133 54.840 0.287 0.000 0.752 378 L CB -0.682 41.590 42.059 0.355 0.000 0.899 378 L HN 0.277 nan 8.230 nan 0.000 0.433 379 A N -0.585 122.437 122.820 0.336 0.000 1.930 379 A HA -0.243 4.078 4.320 0.003 0.000 0.217 379 A C 2.216 179.633 177.584 -0.279 0.000 1.175 379 A CA 1.708 53.709 52.037 -0.059 0.000 0.627 379 A CB -0.392 18.489 19.000 -0.198 0.000 0.815 379 A HN 0.360 nan 8.150 nan 0.000 0.443 380 M N 0.128 119.645 119.600 -0.138 0.000 2.099 380 M HA -0.128 4.354 4.480 0.003 0.000 0.262 380 M C 1.232 177.432 176.300 -0.168 0.000 1.067 380 M CA 2.121 57.298 55.300 -0.204 0.000 1.124 380 M CB -0.413 32.131 32.600 -0.093 0.000 1.353 380 M HN 0.324 nan 8.290 nan 0.000 0.410 381 D N -0.698 119.658 120.400 -0.074 0.000 2.123 381 D HA -0.207 4.434 4.640 0.003 0.000 0.196 381 D C 2.064 178.290 176.300 -0.125 0.000 0.992 381 D CA 1.365 55.310 54.000 -0.092 0.000 0.833 381 D CB -0.547 40.203 40.800 -0.083 0.000 0.954 381 D HN 0.512 nan 8.370 nan 0.000 0.455 382 H N -0.261 118.780 119.070 -0.048 0.000 2.357 382 H HA -0.061 4.496 4.556 0.003 0.000 0.301 382 H C 2.206 177.452 175.328 -0.137 0.000 1.082 382 H CA 0.715 56.755 56.048 -0.012 0.000 1.342 382 H CB -0.342 29.512 29.762 0.153 0.000 1.389 382 H HN 0.110 nan 8.280 nan 0.000 0.511 383 L N 1.065 122.125 121.223 -0.273 0.000 2.042 383 L HA -0.138 4.204 4.340 0.003 0.000 0.210 383 L C 1.905 178.644 176.870 -0.218 0.000 1.076 383 L CA 1.504 56.087 54.840 -0.429 0.000 0.749 383 L CB -0.663 40.893 42.059 -0.838 0.000 0.893 383 L HN 0.138 nan 8.230 nan 0.000 0.432 384 L N -0.193 120.924 121.223 -0.177 0.000 2.591 384 L HA 0.271 4.612 4.340 0.003 0.000 0.228 384 L C 1.286 178.111 176.870 -0.074 0.000 1.133 384 L CA 0.345 55.113 54.840 -0.120 0.000 0.880 384 L CB -0.952 41.041 42.059 -0.110 0.000 1.033 384 L HN 0.512 nan 8.230 nan 0.000 0.450 385 G N 1.189 109.954 108.800 -0.058 0.000 2.323 385 G HA2 -0.262 3.700 3.960 0.003 0.000 0.292 385 G HA3 -0.262 3.700 3.960 0.003 0.000 0.292 385 G C 0.417 175.287 174.900 -0.051 0.000 1.040 385 G CA 0.353 45.436 45.100 -0.029 0.000 0.942 385 G HN 0.516 nan 8.290 nan 0.000 0.506 386 A N -0.171 122.599 122.820 -0.084 0.000 2.793 386 A HA 0.602 4.924 4.320 0.003 0.000 0.301 386 A C 1.157 178.677 177.584 -0.106 0.000 1.172 386 A CA -0.302 51.689 52.037 -0.077 0.000 0.973 386 A CB 0.251 19.211 19.000 -0.065 0.000 1.164 386 A HN 0.199 nan 8.150 nan 0.000 0.542 387 R N 1.264 121.671 120.500 -0.155 0.000 4.390 387 R HA 0.367 4.709 4.340 0.003 0.000 0.229 387 R C 0.850 177.082 176.300 -0.114 0.000 1.674 387 R CA 0.708 56.679 56.100 -0.215 0.000 1.526 387 R CB -1.045 28.960 30.300 -0.493 0.000 1.418 387 R HN 0.968 nan 8.270 nan 0.000 0.790 388 G N 0.000 108.759 108.800 -0.068 0.000 5.446 388 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 388 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 388 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925