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 2af4_1_C DATA FIRST_RESID 2 DATA SEQUENCE VTFLEKISER AKKLNKTIAL PETEDIRTLQ AAAKILERGI ADIVLVGNEA DATA SEQUENCE DIKALAGDLD LSKAKIVDPK TYEKKDEYIN AFYELRKHKG ITLENAAEIM DATA SEQUENCE SDYVYFAVMM AKLGEVDGVV SGAAHSSSDT LRPAVQIVKT AKGAALASAF DATA SEQUENCE FIISVPDXEY GSDGTFLFAD SGMVEMPSVE DVANIAVISA KTFELLVQDV DATA SEQUENCE PKVAMLSYST KGSAKSKLTE ATIASTKLAQ ELAPDIAIDG ELQVDAAIVP DATA SEQUENCE KVAASKAPGS PVAGKANVFI FPDLNCGNIA YKIAQRLAKA EAYGPITQGL DATA SEQUENCE AKPINDLSRG CSDEDIVGAV AITCVQAAAQ DK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.176 176.094 0.136 0.000 1.182 2 V CA 0.000 62.426 62.300 0.210 0.000 1.235 2 V CB 0.000 31.904 31.823 0.135 0.000 1.184 3 T N 0.191 114.833 114.554 0.146 0.000 2.833 3 T HA -0.115 4.238 4.350 0.005 0.000 0.269 3 T C 1.479 176.216 174.700 0.061 0.000 1.054 3 T CA 2.452 64.601 62.100 0.081 0.000 1.135 3 T CB -0.434 68.480 68.868 0.078 0.000 0.869 3 T HN 0.532 nan 8.240 nan 0.000 0.466 4 F N 1.179 121.102 119.950 -0.045 0.000 2.102 4 F HA 0.001 4.531 4.527 0.005 0.000 0.298 4 F C 1.740 177.406 175.800 -0.224 0.000 1.105 4 F CA 1.019 58.914 58.000 -0.175 0.000 1.239 4 F CB -0.591 38.206 39.000 -0.337 0.000 0.991 4 F HN 0.150 nan 8.300 nan 0.000 0.474 5 L N 0.545 121.557 121.223 -0.352 0.000 2.240 5 L HA -0.041 4.302 4.340 0.005 0.000 0.211 5 L C 2.128 178.845 176.870 -0.254 0.000 1.106 5 L CA 1.495 56.100 54.840 -0.392 0.000 0.793 5 L CB -0.786 41.214 42.059 -0.099 0.000 0.927 5 L HN 0.200 nan 8.230 nan 0.000 0.446 6 E N -0.705 119.403 120.200 -0.153 0.000 2.046 6 E HA -0.208 4.146 4.350 0.005 0.000 0.190 6 E C 2.028 178.541 176.600 -0.145 0.000 0.982 6 E CA 1.129 57.464 56.400 -0.108 0.000 0.800 6 E CB -0.036 29.635 29.700 -0.049 0.000 0.756 6 E HN 0.449 nan 8.360 nan 0.000 0.449 7 K N 0.367 120.659 120.400 -0.180 0.000 2.097 7 K HA -0.138 4.185 4.320 0.005 0.000 0.206 7 K C 2.082 178.536 176.600 -0.245 0.000 1.049 7 K CA 0.867 57.045 56.287 -0.183 0.000 0.933 7 K CB -0.089 32.313 32.500 -0.162 0.000 0.717 7 K HN 0.030 nan 8.250 nan 0.000 0.442 8 I N 1.485 121.819 120.570 -0.393 0.000 2.252 8 I HA -0.267 3.906 4.170 0.005 0.000 0.245 8 I C 2.428 178.406 176.117 -0.232 0.000 1.102 8 I CA 1.347 62.416 61.300 -0.385 0.000 1.385 8 I CB -0.260 37.370 38.000 -0.616 0.000 1.064 8 I HN 0.156 nan 8.210 nan 0.000 0.414 9 S N -0.305 115.274 115.700 -0.201 0.000 2.382 9 S HA -0.149 4.324 4.470 0.005 0.000 0.228 9 S C 1.884 176.426 174.600 -0.098 0.000 1.027 9 S CA 0.974 59.097 58.200 -0.127 0.000 0.991 9 S CB -0.414 62.726 63.200 -0.100 0.000 0.823 9 S HN 0.404 nan 8.310 nan 0.000 0.469 10 E N 1.598 121.737 120.200 -0.100 0.000 2.112 10 E HA 0.055 4.408 4.350 0.005 0.000 0.190 10 E C 2.333 178.888 176.600 -0.074 0.000 0.979 10 E CA 0.538 56.893 56.400 -0.076 0.000 0.814 10 E CB -0.293 29.366 29.700 -0.069 0.000 0.762 10 E HN 0.597 nan 8.360 nan 0.000 0.460 11 R N 0.844 121.288 120.500 -0.093 0.000 2.083 11 R HA -0.081 4.262 4.340 0.005 0.000 0.237 11 R C 2.405 178.663 176.300 -0.071 0.000 1.137 11 R CA 1.337 57.387 56.100 -0.083 0.000 0.951 11 R CB -0.457 29.782 30.300 -0.102 0.000 0.851 11 R HN 0.105 nan 8.270 nan 0.000 0.434 12 A N 1.657 124.429 122.820 -0.079 0.000 1.958 12 A HA -0.272 4.051 4.320 0.005 0.000 0.221 12 A C 1.922 179.478 177.584 -0.046 0.000 1.178 12 A CA 1.818 53.818 52.037 -0.062 0.000 0.642 12 A CB -0.390 18.570 19.000 -0.067 0.000 0.816 12 A HN 0.271 nan 8.150 nan 0.000 0.453 13 K N -0.527 119.845 120.400 -0.046 0.000 2.097 13 K HA -0.111 4.212 4.320 0.005 0.000 0.206 13 K C 1.781 178.363 176.600 -0.030 0.000 1.049 13 K CA 1.642 57.908 56.287 -0.035 0.000 0.933 13 K CB -0.132 32.347 32.500 -0.035 0.000 0.717 13 K HN 0.411 nan 8.250 nan 0.000 0.442 14 K N 0.445 120.825 120.400 -0.033 0.000 2.487 14 K HA 0.074 4.397 4.320 0.005 0.000 0.192 14 K C 1.435 178.019 176.600 -0.026 0.000 1.027 14 K CA 0.284 56.554 56.287 -0.028 0.000 1.054 14 K CB 0.294 32.776 32.500 -0.030 0.000 0.824 14 K HN 0.077 nan 8.250 nan 0.000 0.510 15 L N 0.304 121.510 121.223 -0.028 0.000 2.463 15 L HA 0.057 4.400 4.340 0.005 0.000 0.219 15 L C -0.175 176.684 176.870 -0.018 0.000 1.088 15 L CA -0.070 54.755 54.840 -0.024 0.000 0.849 15 L CB 0.004 42.045 42.059 -0.029 0.000 1.012 15 L HN 0.234 nan 8.230 nan 0.000 0.468 16 N N 0.757 119.446 118.700 -0.017 0.000 2.740 16 N HA -0.144 4.600 4.740 0.005 0.000 0.248 16 N C -0.349 175.156 175.510 -0.009 0.000 1.062 16 N CA 0.834 53.876 53.050 -0.012 0.000 0.704 16 N CB -0.898 37.583 38.487 -0.010 0.000 0.968 16 N HN 0.269 nan 8.380 nan 0.000 0.547 17 K N 0.499 120.892 120.400 -0.012 0.000 2.098 17 K HA 0.525 4.848 4.320 0.005 0.000 0.244 17 K C 0.658 177.255 176.600 -0.006 0.000 1.014 17 K CA -0.085 56.197 56.287 -0.008 0.000 0.917 17 K CB 0.860 33.353 32.500 -0.011 0.000 1.072 17 K HN 0.004 nan 8.250 nan 0.000 0.477 18 T N 1.422 115.975 114.554 -0.002 0.000 2.848 18 T HA 0.531 4.884 4.350 0.005 0.000 0.285 18 T C -0.437 174.262 174.700 -0.001 0.000 0.995 18 T CA -0.649 61.451 62.100 0.000 0.000 0.970 18 T CB 0.933 69.804 68.868 0.006 0.000 0.976 18 T HN 0.201 nan 8.240 nan 0.000 0.441 19 I N 2.382 122.951 120.570 -0.002 0.000 2.498 19 I HA 0.572 4.745 4.170 0.005 0.000 0.290 19 I C 0.294 176.411 176.117 -0.001 0.000 1.032 19 I CA -1.136 60.163 61.300 -0.002 0.000 1.073 19 I CB 1.406 39.404 38.000 -0.004 0.000 1.251 19 I HN 0.733 nan 8.210 nan 0.000 0.426 20 A N 7.379 130.200 122.820 0.002 0.000 2.363 20 A HA 0.730 5.053 4.320 0.005 0.000 0.270 20 A C -0.396 177.194 177.584 0.010 0.000 1.121 20 A CA -0.290 51.751 52.037 0.005 0.000 0.800 20 A CB 0.473 19.482 19.000 0.014 0.000 1.052 20 A HN 0.702 nan 8.150 nan 0.000 0.493 21 L N 4.697 125.925 121.223 0.007 0.000 2.417 21 L HA 0.316 4.659 4.340 0.005 0.000 0.259 21 L C -1.664 175.219 176.870 0.021 0.000 1.023 21 L CA -1.453 53.396 54.840 0.014 0.000 0.901 21 L CB 2.257 44.319 42.059 0.006 0.000 1.227 21 L HN 0.608 nan 8.230 nan 0.000 0.454 22 P HA -0.093 nan 4.420 nan 0.000 0.237 22 P C 0.554 177.930 177.300 0.127 0.000 1.178 22 P CA 0.611 63.766 63.100 0.090 0.000 0.766 22 P CB 0.390 32.176 31.700 0.143 0.000 0.876 23 E N 0.349 120.601 120.200 0.086 0.000 2.452 23 E HA 0.053 4.406 4.350 0.005 0.000 0.293 23 E C 0.805 177.449 176.600 0.073 0.000 1.535 23 E CA -0.088 56.363 56.400 0.085 0.000 1.816 23 E CB -0.409 29.328 29.700 0.062 0.000 1.494 23 E HN 0.198 nan 8.360 nan 0.000 0.464 24 T N -1.907 112.701 114.554 0.089 0.000 3.051 24 T HA -0.104 4.249 4.350 0.005 0.000 0.269 24 T C 1.034 175.767 174.700 0.054 0.000 1.127 24 T CA 0.620 62.748 62.100 0.046 0.000 1.107 24 T CB 0.017 68.880 68.868 -0.008 0.000 0.898 24 T HN 0.286 nan 8.240 nan 0.000 0.517 25 E N 1.088 121.334 120.200 0.076 0.000 2.437 25 E HA 0.166 4.519 4.350 0.005 0.000 0.189 25 E C -0.323 176.296 176.600 0.032 0.000 1.054 25 E CA -0.077 56.354 56.400 0.052 0.000 0.874 25 E CB 0.151 29.881 29.700 0.051 0.000 1.011 25 E HN 0.575 nan 8.360 nan 0.000 0.474 26 D N 0.523 120.942 120.400 0.032 0.000 2.502 26 D HA 0.168 4.811 4.640 0.005 0.000 0.249 26 D C 0.395 176.708 176.300 0.021 0.000 1.092 26 D CA -0.431 53.584 54.000 0.026 0.000 0.839 26 D CB 1.324 42.142 40.800 0.030 0.000 1.264 26 D HN -0.093 nan 8.370 nan 0.000 0.511 27 I N 3.573 124.153 120.570 0.017 0.000 2.676 27 I HA -0.080 4.093 4.170 0.005 0.000 0.259 27 I C 1.868 177.993 176.117 0.013 0.000 1.194 27 I CA 0.507 61.815 61.300 0.013 0.000 1.473 27 I CB 0.100 38.106 38.000 0.011 0.000 1.096 27 I HN 0.468 nan 8.210 nan 0.000 0.443 28 R N -0.131 120.378 120.500 0.016 0.000 2.103 28 R HA -0.177 4.166 4.340 0.005 0.000 0.242 28 R C 2.110 178.419 176.300 0.015 0.000 1.142 28 R CA 2.177 58.287 56.100 0.016 0.000 0.960 28 R CB -0.637 29.675 30.300 0.019 0.000 0.858 28 R HN 0.359 nan 8.270 nan 0.000 0.439 29 T N 1.470 116.034 114.554 0.017 0.000 2.708 29 T HA -0.074 4.279 4.350 0.005 0.000 0.266 29 T C 1.841 176.546 174.700 0.009 0.000 1.037 29 T CA 1.067 63.177 62.100 0.016 0.000 1.146 29 T CB -0.099 68.782 68.868 0.022 0.000 0.865 29 T HN 0.145 nan 8.240 nan 0.000 0.435 30 L N 0.606 121.833 121.223 0.008 0.000 2.093 30 L HA -0.087 4.256 4.340 0.005 0.000 0.208 30 L C 2.835 179.707 176.870 0.003 0.000 1.085 30 L CA 1.294 56.136 54.840 0.003 0.000 0.755 30 L CB -0.694 41.366 42.059 0.002 0.000 0.904 30 L HN 0.313 nan 8.230 nan 0.000 0.435 31 Q N 0.090 119.893 119.800 0.005 0.000 2.084 31 Q HA -0.175 4.168 4.340 0.005 0.000 0.202 31 Q C 2.476 178.479 176.000 0.004 0.000 0.978 31 Q CA 1.660 57.466 55.803 0.005 0.000 0.844 31 Q CB -0.231 28.511 28.738 0.007 0.000 0.898 31 Q HN 0.552 nan 8.270 nan 0.000 0.426 32 A N 1.261 124.084 122.820 0.006 0.000 1.845 32 A HA -0.157 4.166 4.320 0.005 0.000 0.215 32 A C 2.355 179.939 177.584 0.001 0.000 1.195 32 A CA 1.697 53.736 52.037 0.004 0.000 0.616 32 A CB -1.136 17.869 19.000 0.007 0.000 0.832 32 A HN 0.409 nan 8.150 nan 0.000 0.443 33 A N -0.296 122.524 122.820 0.000 0.000 1.997 33 A HA 0.031 4.354 4.320 0.005 0.000 0.221 33 A C 2.457 180.038 177.584 -0.004 0.000 1.172 33 A CA 2.503 54.538 52.037 -0.003 0.000 0.645 33 A CB -0.991 18.006 19.000 -0.005 0.000 0.813 33 A HN 1.141 nan 8.150 nan 0.000 0.454 34 A N -0.385 122.433 122.820 -0.003 0.000 1.873 34 A HA -0.113 4.210 4.320 0.005 0.000 0.215 34 A C 2.105 179.687 177.584 -0.004 0.000 1.186 34 A CA 1.696 53.731 52.037 -0.004 0.000 0.616 34 A CB -0.392 18.607 19.000 -0.002 0.000 0.823 34 A HN 0.545 nan 8.150 nan 0.000 0.442 35 K N -0.390 120.009 120.400 -0.003 0.000 2.097 35 K HA -0.023 4.301 4.320 0.005 0.000 0.206 35 K C 1.737 178.333 176.600 -0.007 0.000 1.049 35 K CA 1.413 57.697 56.287 -0.004 0.000 0.933 35 K CB -0.367 32.132 32.500 -0.002 0.000 0.717 35 K HN 0.512 nan 8.250 nan 0.000 0.442 36 I N 1.129 121.695 120.570 -0.007 0.000 2.208 36 I HA -0.307 3.866 4.170 0.005 0.000 0.245 36 I C 2.109 178.220 176.117 -0.011 0.000 1.097 36 I CA 1.337 62.631 61.300 -0.010 0.000 1.363 36 I CB -0.234 37.761 38.000 -0.009 0.000 1.051 36 I HN 0.099 nan 8.210 nan 0.000 0.413 37 L N -0.269 120.949 121.223 -0.009 0.000 2.072 37 L HA -0.156 4.187 4.340 0.005 0.000 0.205 37 L C 2.667 179.532 176.870 -0.008 0.000 1.079 37 L CA 1.025 55.860 54.840 -0.008 0.000 0.752 37 L CB -0.665 41.390 42.059 -0.007 0.000 0.906 37 L HN 0.220 nan 8.230 nan 0.000 0.436 38 E N 0.895 121.091 120.200 -0.007 0.000 2.038 38 E HA -0.214 4.139 4.350 0.005 0.000 0.195 38 E C 2.235 178.830 176.600 -0.009 0.000 1.000 38 E CA 1.437 57.832 56.400 -0.007 0.000 0.803 38 E CB 0.021 29.717 29.700 -0.006 0.000 0.750 38 E HN 0.415 nan 8.360 nan 0.000 0.448 39 R N -0.990 119.504 120.500 -0.011 0.000 2.307 39 R HA 0.027 4.370 4.340 0.005 0.000 0.199 39 R C 1.268 177.559 176.300 -0.016 0.000 1.000 39 R CA 0.658 56.749 56.100 -0.014 0.000 1.023 39 R CB 0.116 30.407 30.300 -0.015 0.000 0.908 39 R HN 0.277 nan 8.270 nan 0.000 0.473 40 G N 1.436 110.227 108.800 -0.015 0.000 2.160 40 G HA2 -0.252 3.711 3.960 0.005 0.000 0.244 40 G HA3 -0.252 3.711 3.960 0.005 0.000 0.244 40 G C 0.649 175.537 174.900 -0.019 0.000 1.022 40 G CA 0.153 45.244 45.100 -0.015 0.000 0.741 40 G HN 0.322 nan 8.290 nan 0.000 0.508 41 I N -0.165 120.392 120.570 -0.021 0.000 2.277 41 I HA 0.342 4.515 4.170 0.005 0.000 0.243 41 I C 1.630 177.733 176.117 -0.024 0.000 1.094 41 I CA 1.537 62.821 61.300 -0.027 0.000 1.393 41 I CB -0.096 37.887 38.000 -0.029 0.000 1.078 41 I HN 0.549 nan 8.210 nan 0.000 0.417 42 A N -0.379 122.430 122.820 -0.018 0.000 2.593 42 A HA 0.449 4.772 4.320 0.005 0.000 0.290 42 A C -1.393 176.185 177.584 -0.010 0.000 1.126 42 A CA -0.700 51.328 52.037 -0.014 0.000 0.695 42 A CB 1.167 20.159 19.000 -0.014 0.000 1.290 42 A HN -0.012 nan 8.150 nan 0.000 0.414 43 D N -0.028 120.367 120.400 -0.007 0.000 2.264 43 D HA 0.538 5.181 4.640 0.005 0.000 0.249 43 D C -1.034 175.263 176.300 -0.005 0.000 1.070 43 D CA 0.450 54.447 54.000 -0.004 0.000 0.912 43 D CB 1.572 42.372 40.800 -0.000 0.000 1.193 43 D HN 0.261 nan 8.370 nan 0.000 0.427 44 I N 1.272 121.839 120.570 -0.005 0.000 2.465 44 I HA 0.131 4.304 4.170 0.005 0.000 0.291 44 I C -0.345 175.766 176.117 -0.011 0.000 1.014 44 I CA -0.717 60.579 61.300 -0.008 0.000 1.093 44 I CB 2.131 40.126 38.000 -0.009 0.000 1.267 44 I HN 0.006 nan 8.210 nan 0.000 0.431 45 V N 7.000 126.906 119.914 -0.013 0.000 2.370 45 V HA 0.387 4.510 4.120 0.005 0.000 0.279 45 V C -0.041 176.032 176.094 -0.035 0.000 1.029 45 V CA -0.662 61.623 62.300 -0.025 0.000 0.870 45 V CB 1.310 33.118 31.823 -0.026 0.000 0.984 45 V HN 0.412 nan 8.190 nan 0.000 0.451 46 L N 5.903 127.094 121.223 -0.053 0.000 2.261 46 L HA 0.421 4.764 4.340 0.005 0.000 0.289 46 L C -0.285 176.510 176.870 -0.126 0.000 1.059 46 L CA -0.516 54.281 54.840 -0.072 0.000 0.816 46 L CB 1.376 43.395 42.059 -0.066 0.000 1.191 46 L HN 0.381 nan 8.230 nan 0.000 0.431 47 V N 3.339 123.170 119.914 -0.140 0.000 2.432 47 V HA 0.813 4.936 4.120 0.005 0.000 0.271 47 V C 0.730 176.501 176.094 -0.538 0.000 1.046 47 V CA 0.011 62.154 62.300 -0.261 0.000 0.945 47 V CB 0.547 32.297 31.823 -0.123 0.000 0.992 47 V HN 1.013 nan 8.190 nan 0.000 0.471 48 G N 4.059 112.425 108.800 -0.723 0.000 2.356 48 G HA2 0.058 4.021 3.960 0.005 0.000 0.300 48 G HA3 0.058 4.021 3.960 0.005 0.000 0.300 48 G C -1.228 173.422 174.900 -0.416 0.000 1.331 48 G CA -0.875 43.694 45.100 -0.886 0.000 0.905 48 G HN 0.752 nan 8.290 nan 0.000 0.587 49 N N -0.382 118.182 118.700 -0.226 0.000 2.458 49 N HA 0.338 5.081 4.740 0.005 0.000 0.270 49 N C 1.193 176.657 175.510 -0.076 0.000 1.102 49 N CA 0.332 53.320 53.050 -0.103 0.000 0.967 49 N CB 1.438 39.914 38.487 -0.018 0.000 1.078 49 N HN 0.698 nan 8.380 nan 0.000 0.471 50 E N 3.615 123.775 120.200 -0.067 0.000 2.031 50 E HA -0.223 4.130 4.350 0.005 0.000 0.193 50 E C 1.656 178.238 176.600 -0.030 0.000 0.994 50 E CA 1.316 57.687 56.400 -0.048 0.000 0.800 50 E CB -0.124 29.552 29.700 -0.039 0.000 0.752 50 E HN 0.774 nan 8.360 nan 0.000 0.447 51 A N 1.221 124.028 122.820 -0.023 0.000 1.884 51 A HA -0.302 4.022 4.320 0.005 0.000 0.219 51 A C 1.842 179.420 177.584 -0.010 0.000 1.197 51 A CA 2.399 54.427 52.037 -0.014 0.000 0.637 51 A CB -0.982 18.012 19.000 -0.010 0.000 0.827 51 A HN 0.376 nan 8.150 nan 0.000 0.450 52 D N -0.487 119.908 120.400 -0.008 0.000 2.117 52 D HA -0.079 4.564 4.640 0.005 0.000 0.197 52 D C 1.757 178.056 176.300 -0.002 0.000 0.987 52 D CA 1.224 55.224 54.000 0.001 0.000 0.829 52 D CB -0.235 40.573 40.800 0.014 0.000 0.961 52 D HN 0.529 nan 8.370 nan 0.000 0.460 53 I N 0.438 121.000 120.570 -0.013 0.000 2.226 53 I HA -0.244 3.929 4.170 0.005 0.000 0.245 53 I C 2.184 178.294 176.117 -0.012 0.000 1.100 53 I CA 1.108 62.398 61.300 -0.016 0.000 1.374 53 I CB -0.069 37.910 38.000 -0.035 0.000 1.057 53 I HN -0.043 nan 8.210 nan 0.000 0.413 54 K N 0.753 121.145 120.400 -0.013 0.000 1.984 54 K HA -0.109 4.214 4.320 0.005 0.000 0.209 54 K C 2.313 178.909 176.600 -0.006 0.000 1.046 54 K CA 1.337 57.618 56.287 -0.010 0.000 0.934 54 K CB -0.364 32.130 32.500 -0.010 0.000 0.717 54 K HN 0.256 nan 8.250 nan 0.000 0.438 55 A N 1.689 124.506 122.820 -0.005 0.000 1.906 55 A HA -0.268 4.055 4.320 0.005 0.000 0.222 55 A C 2.136 179.720 177.584 -0.000 0.000 1.282 55 A CA 2.303 54.339 52.037 -0.002 0.000 0.675 55 A CB -0.919 18.081 19.000 -0.001 0.000 0.838 55 A HN 0.387 nan 8.150 nan 0.000 0.469 56 L N -1.249 119.974 121.223 0.001 0.000 2.240 56 L HA 0.218 4.561 4.340 0.005 0.000 0.211 56 L C 2.541 179.412 176.870 0.002 0.000 1.106 56 L CA 1.906 56.748 54.840 0.003 0.000 0.793 56 L CB -0.568 41.495 42.059 0.006 0.000 0.927 56 L HN 0.353 nan 8.230 nan 0.000 0.446 57 A N 0.064 122.884 122.820 -0.001 0.000 1.892 57 A HA 0.168 4.492 4.320 0.005 0.000 0.218 57 A C 1.913 179.496 177.584 -0.000 0.000 1.188 57 A CA 1.780 53.816 52.037 -0.001 0.000 0.631 57 A CB -1.466 17.532 19.000 -0.004 0.000 0.822 57 A HN 0.874 nan 8.150 nan 0.000 0.447 58 G N -0.148 108.652 108.800 -0.001 0.000 2.527 58 G HA2 -0.344 3.619 3.960 0.005 0.000 0.268 58 G HA3 -0.344 3.619 3.960 0.005 0.000 0.268 58 G C 0.026 174.925 174.900 -0.001 0.000 1.175 58 G CA 0.749 45.849 45.100 -0.000 0.000 0.962 58 G HN 1.041 nan 8.290 nan 0.000 0.560 59 D N 0.894 121.294 120.400 -0.001 0.000 2.413 59 D HA 0.375 5.018 4.640 0.005 0.000 0.237 59 D C 0.995 177.294 176.300 -0.001 0.000 1.171 59 D CA -0.196 53.803 54.000 -0.001 0.000 0.839 59 D CB -0.273 40.527 40.800 -0.001 0.000 0.950 59 D HN 0.562 nan 8.370 nan 0.000 0.499 60 L N 0.514 121.736 121.223 -0.002 0.000 2.416 60 L HA 0.126 4.469 4.340 0.005 0.000 0.272 60 L C 0.687 177.555 176.870 -0.003 0.000 1.161 60 L CA -0.153 54.686 54.840 -0.002 0.000 0.845 60 L CB 0.651 42.709 42.059 -0.002 0.000 1.119 60 L HN -0.046 nan 8.230 nan 0.000 0.464 61 D N 4.007 124.405 120.400 -0.003 0.000 2.494 61 D HA 0.177 4.820 4.640 0.005 0.000 0.217 61 D C 0.392 176.689 176.300 -0.005 0.000 1.153 61 D CA 0.046 54.044 54.000 -0.004 0.000 0.954 61 D CB 0.548 41.345 40.800 -0.004 0.000 1.034 61 D HN 0.373 nan 8.370 nan 0.000 0.518 62 L N 2.047 123.266 121.223 -0.006 0.000 2.741 62 L HA 0.042 4.385 4.340 0.005 0.000 0.237 62 L C 2.156 179.021 176.870 -0.008 0.000 1.178 62 L CA -0.110 54.725 54.840 -0.008 0.000 0.973 62 L CB 0.000 42.053 42.059 -0.011 0.000 1.255 62 L HN 0.213 nan 8.230 nan 0.000 0.498 63 S N -0.600 115.096 115.700 -0.006 0.000 2.447 63 S HA -0.140 4.333 4.470 0.005 0.000 0.233 63 S C 1.704 176.302 174.600 -0.005 0.000 1.006 63 S CA 0.725 58.922 58.200 -0.006 0.000 0.957 63 S CB -0.139 63.059 63.200 -0.004 0.000 0.773 63 S HN 0.440 nan 8.310 nan 0.000 0.507 64 K N 1.280 121.677 120.400 -0.005 0.000 2.444 64 K HA 0.370 4.693 4.320 0.005 0.000 0.193 64 K C 0.589 177.186 176.600 -0.004 0.000 1.024 64 K CA 0.310 56.595 56.287 -0.004 0.000 1.077 64 K CB 0.127 32.625 32.500 -0.004 0.000 0.833 64 K HN 0.494 nan 8.250 nan 0.000 0.517 65 A N 1.955 124.770 122.820 -0.007 0.000 2.304 65 A HA 0.237 4.560 4.320 0.005 0.000 0.301 65 A C -0.459 177.119 177.584 -0.010 0.000 1.132 65 A CA -0.436 51.596 52.037 -0.010 0.000 0.819 65 A CB 0.524 19.515 19.000 -0.014 0.000 1.094 65 A HN 0.096 nan 8.150 nan 0.000 0.492 66 K N 2.171 122.565 120.400 -0.010 0.000 2.201 66 K HA 0.541 4.864 4.320 0.005 0.000 0.278 66 K C -1.099 175.483 176.600 -0.030 0.000 1.027 66 K CA -0.203 56.079 56.287 -0.009 0.000 0.909 66 K CB 0.400 32.902 32.500 0.004 0.000 1.062 66 K HN 0.624 nan 8.250 nan 0.000 0.465 67 I N 4.242 124.792 120.570 -0.035 0.000 2.392 67 I HA 0.252 4.425 4.170 0.005 0.000 0.295 67 I C -0.759 175.307 176.117 -0.084 0.000 0.985 67 I CA -1.065 60.194 61.300 -0.067 0.000 1.221 67 I CB 1.903 39.864 38.000 -0.064 0.000 1.366 67 I HN 0.283 nan 8.210 nan 0.000 0.467 68 V N 4.726 124.549 119.914 -0.152 0.000 2.483 68 V HA 0.276 4.399 4.120 0.005 0.000 0.297 68 V C -0.668 175.257 176.094 -0.282 0.000 1.027 68 V CA -0.662 61.507 62.300 -0.220 0.000 0.855 68 V CB 1.963 33.569 31.823 -0.362 0.000 0.995 68 V HN 0.602 nan 8.190 nan 0.000 0.424 69 D N 6.431 126.695 120.400 -0.227 0.000 2.317 69 D HA 0.360 5.003 4.640 0.005 0.000 0.234 69 D C -1.671 174.378 176.300 -0.419 0.000 1.112 69 D CA -1.937 51.891 54.000 -0.287 0.000 0.840 69 D CB 2.590 43.299 40.800 -0.152 0.000 1.078 69 D HN 0.196 nan 8.370 nan 0.000 0.486 70 P HA -0.112 nan 4.420 nan 0.000 0.219 70 P C 0.843 177.873 177.300 -0.450 0.000 1.146 70 P CA 1.162 63.579 63.100 -1.138 0.000 0.808 70 P CB 0.379 31.542 31.700 -0.894 0.000 0.779 71 K N -1.166 119.102 120.400 -0.219 0.000 2.296 71 K HA 0.038 4.361 4.320 0.005 0.000 0.200 71 K C 0.840 177.407 176.600 -0.055 0.000 1.048 71 K CA 1.558 57.790 56.287 -0.092 0.000 0.966 71 K CB -0.253 32.219 32.500 -0.047 0.000 0.754 71 K HN 0.273 nan 8.250 nan 0.000 0.466 72 T N -3.300 111.223 114.554 -0.053 0.000 3.794 72 T HA 0.119 4.473 4.350 0.005 0.000 0.300 72 T C -0.819 173.906 174.700 0.042 0.000 0.961 72 T CA -0.700 61.394 62.100 -0.010 0.000 1.025 72 T CB -0.626 68.233 68.868 -0.015 0.000 1.175 72 T HN 0.100 nan 8.240 nan 0.000 0.474 73 Y N 1.854 122.099 120.300 -0.092 0.000 2.326 73 Y HA 0.424 4.977 4.550 0.005 0.000 0.337 73 Y C 1.621 177.498 175.900 -0.038 0.000 1.023 73 Y CA -0.628 57.442 58.100 -0.051 0.000 1.143 73 Y CB 1.343 39.802 38.460 -0.002 0.000 1.183 73 Y HN 0.378 nan 8.280 nan 0.000 0.485 74 E N 3.295 123.220 120.200 -0.458 0.000 2.549 74 E HA -0.397 3.956 4.350 0.005 0.000 0.249 74 E C 0.683 177.021 176.600 -0.436 0.000 1.084 74 E CA 2.984 59.067 56.400 -0.528 0.000 1.243 74 E CB -0.009 29.226 29.700 -0.777 0.000 1.105 74 E HN 0.800 nan 8.360 nan 0.000 0.477 75 K N -0.061 119.954 120.400 -0.642 0.000 2.372 75 K HA 0.068 4.391 4.320 0.005 0.000 0.200 75 K C 1.600 178.045 176.600 -0.259 0.000 1.022 75 K CA 0.203 56.246 56.287 -0.408 0.000 1.125 75 K CB 0.316 32.494 32.500 -0.537 0.000 0.855 75 K HN 0.151 nan 8.250 nan 0.000 0.524 76 K N 2.072 122.477 120.400 0.008 0.000 2.049 76 K HA -0.290 4.033 4.320 0.005 0.000 0.219 76 K C 0.834 177.548 176.600 0.189 0.000 1.056 76 K CA 2.386 58.806 56.287 0.223 0.000 0.946 76 K CB -0.064 32.532 32.500 0.160 0.000 0.723 76 K HN 0.029 nan 8.250 nan 0.000 0.453 77 D N 0.178 120.641 120.400 0.104 0.000 2.144 77 D HA -0.162 4.481 4.640 0.005 0.000 0.200 77 D C 1.940 178.331 176.300 0.151 0.000 0.978 77 D CA 1.258 55.325 54.000 0.111 0.000 0.833 77 D CB -0.194 40.643 40.800 0.061 0.000 0.961 77 D HN 0.544 nan 8.370 nan 0.000 0.470 78 E N -0.351 119.938 120.200 0.149 0.000 2.077 78 E HA -0.218 4.136 4.350 0.005 0.000 0.193 78 E C 1.756 178.560 176.600 0.341 0.000 0.989 78 E CA 0.876 57.403 56.400 0.212 0.000 0.800 78 E CB -0.086 29.734 29.700 0.200 0.000 0.746 78 E HN 0.214 nan 8.360 nan 0.000 0.452 79 Y N 0.702 121.058 120.300 0.093 0.000 2.242 79 Y HA -0.112 4.441 4.550 0.005 0.000 0.291 79 Y C 2.215 178.209 175.900 0.156 0.000 1.137 79 Y CA 0.679 58.816 58.100 0.062 0.000 1.181 79 Y CB -0.353 38.055 38.460 -0.086 0.000 0.989 79 Y HN 0.141 nan 8.280 nan 0.000 0.527 80 I N -0.197 120.582 120.570 0.349 0.000 2.252 80 I HA -0.299 3.874 4.170 0.005 0.000 0.245 80 I C 1.866 178.174 176.117 0.319 0.000 1.102 80 I CA 1.139 62.621 61.300 0.303 0.000 1.385 80 I CB -0.300 37.833 38.000 0.223 0.000 1.064 80 I HN 0.198 nan 8.210 nan 0.000 0.414 81 N N 1.241 120.097 118.700 0.259 0.000 2.188 81 N HA -0.103 4.641 4.740 0.005 0.000 0.184 81 N C 1.911 177.582 175.510 0.269 0.000 1.018 81 N CA 1.462 54.666 53.050 0.256 0.000 0.858 81 N CB -0.326 38.269 38.487 0.181 0.000 0.989 81 N HN 0.318 nan 8.380 nan 0.000 0.426 82 A N 0.865 123.819 122.820 0.224 0.000 1.883 82 A HA -0.152 4.171 4.320 0.005 0.000 0.217 82 A C 2.107 179.795 177.584 0.173 0.000 1.186 82 A CA 1.050 53.180 52.037 0.155 0.000 0.624 82 A CB -0.998 18.065 19.000 0.105 0.000 0.822 82 A HN 0.279 nan 8.150 nan 0.000 0.444 83 F N -1.013 119.010 119.950 0.122 0.000 2.134 83 F HA -0.159 4.371 4.527 0.005 0.000 0.299 83 F C 2.130 178.023 175.800 0.154 0.000 1.097 83 F CA 1.827 59.906 58.000 0.132 0.000 1.264 83 F CB -0.474 38.627 39.000 0.169 0.000 1.001 83 F HN 0.401 nan 8.300 nan 0.000 0.479 84 Y N 1.484 121.887 120.300 0.172 0.000 2.097 84 Y HA -0.238 4.314 4.550 0.004 0.000 0.282 84 Y C 2.371 178.263 175.900 -0.014 0.000 1.152 84 Y CA 2.182 60.324 58.100 0.070 0.000 1.136 84 Y CB -0.724 37.804 38.460 0.115 0.000 0.975 84 Y HN 0.036 nan 8.280 nan 0.000 0.498 85 E N 0.633 120.750 120.200 -0.139 0.000 2.058 85 E HA -0.227 4.127 4.350 0.005 0.000 0.194 85 E C 2.407 178.856 176.600 -0.250 0.000 0.997 85 E CA 1.624 57.883 56.400 -0.234 0.000 0.801 85 E CB -0.792 28.881 29.700 -0.046 0.000 0.746 85 E HN 0.573 nan 8.360 nan 0.000 0.450 86 L N -0.326 120.774 121.223 -0.206 0.000 2.127 86 L HA -0.181 4.162 4.340 0.005 0.000 0.211 86 L C 2.288 179.022 176.870 -0.227 0.000 1.089 86 L CA 1.230 55.934 54.840 -0.227 0.000 0.757 86 L CB -0.080 41.846 42.059 -0.222 0.000 0.899 86 L HN -0.009 nan 8.230 nan 0.000 0.434 87 R N -0.712 119.613 120.500 -0.290 0.000 2.544 87 R HA 0.029 4.372 4.340 0.005 0.000 0.303 87 R C 1.872 178.110 176.300 -0.103 0.000 0.939 87 R CA 0.065 56.040 56.100 -0.208 0.000 1.102 87 R CB 0.227 30.136 30.300 -0.652 0.000 1.440 87 R HN 0.212 nan 8.270 nan 0.000 0.532 88 K N -0.316 119.946 120.400 -0.230 0.000 2.152 88 K HA -0.237 4.086 4.320 0.005 0.000 0.206 88 K C 1.215 177.780 176.600 -0.059 0.000 1.048 88 K CA 2.104 58.239 56.287 -0.254 0.000 0.933 88 K CB -0.583 31.475 32.500 -0.736 0.000 0.721 88 K HN 0.546 nan 8.250 nan 0.000 0.447 89 H N -0.561 118.403 119.070 -0.176 0.000 2.560 89 H HA 0.144 4.703 4.556 0.004 0.000 0.283 89 H C 1.067 176.355 175.328 -0.067 0.000 1.028 89 H CA 0.286 56.272 56.048 -0.103 0.000 1.221 89 H CB 0.232 29.935 29.762 -0.099 0.000 1.363 89 H HN -0.000 nan 8.280 nan 0.000 0.594 90 K N 0.199 120.362 120.400 -0.395 0.000 2.399 90 K HA 0.180 4.503 4.320 0.005 0.000 0.204 90 K C 1.057 177.580 176.600 -0.128 0.000 1.023 90 K CA 0.431 56.516 56.287 -0.337 0.000 1.127 90 K CB 1.116 33.393 32.500 -0.372 0.000 0.856 90 K HN 0.677 nan 8.250 nan 0.000 0.514 91 G N 1.428 110.189 108.800 -0.065 0.000 2.234 91 G HA2 -0.254 3.709 3.960 0.005 0.000 0.235 91 G HA3 -0.254 3.709 3.960 0.005 0.000 0.235 91 G C 0.182 175.110 174.900 0.047 0.000 0.997 91 G CA -0.224 44.876 45.100 -0.000 0.000 0.623 91 G HN 0.230 nan 8.290 nan 0.000 0.514 92 I N 3.141 123.738 120.570 0.044 0.000 2.742 92 I HA 0.339 4.512 4.170 0.005 0.000 0.287 92 I C 1.587 177.845 176.117 0.236 0.000 1.186 92 I CA 1.218 62.593 61.300 0.125 0.000 1.417 92 I CB 0.660 38.728 38.000 0.113 0.000 1.377 92 I HN 0.412 nan 8.210 nan 0.000 0.556 93 T N 3.919 118.606 114.554 0.223 0.000 2.824 93 T HA 0.228 4.581 4.350 0.005 0.000 0.277 93 T C 1.179 175.994 174.700 0.191 0.000 0.975 93 T CA -0.764 61.477 62.100 0.236 0.000 0.966 93 T CB 0.791 69.722 68.868 0.105 0.000 1.054 93 T HN 0.328 nan 8.240 nan 0.000 0.533 94 L N 0.606 121.756 121.223 -0.121 0.000 2.083 94 L HA 0.009 4.353 4.340 0.005 0.000 0.209 94 L C 2.543 179.387 176.870 -0.044 0.000 1.083 94 L CA 1.883 56.546 54.840 -0.295 0.000 0.752 94 L CB -1.691 40.097 42.059 -0.451 0.000 0.899 94 L HN 0.762 nan 8.230 nan 0.000 0.433 95 E N -0.371 119.819 120.200 -0.017 0.000 2.047 95 E HA -0.147 4.206 4.350 0.005 0.000 0.191 95 E C 1.927 178.553 176.600 0.044 0.000 0.987 95 E CA 1.279 57.684 56.400 0.009 0.000 0.799 95 E CB -0.446 29.256 29.700 0.004 0.000 0.752 95 E HN 0.539 nan 8.360 nan 0.000 0.449 96 N N 0.387 119.131 118.700 0.075 0.000 2.091 96 N HA -0.241 4.502 4.740 0.005 0.000 0.193 96 N C 1.761 177.348 175.510 0.128 0.000 1.021 96 N CA 1.127 54.235 53.050 0.097 0.000 0.862 96 N CB -0.196 38.373 38.487 0.136 0.000 1.018 96 N HN 0.183 nan 8.380 nan 0.000 0.429 97 A N 1.325 124.275 122.820 0.218 0.000 1.877 97 A HA -0.024 4.299 4.320 0.005 0.000 0.216 97 A C 2.396 180.060 177.584 0.133 0.000 1.186 97 A CA 1.640 53.868 52.037 0.317 0.000 0.620 97 A CB -1.031 18.262 19.000 0.489 0.000 0.822 97 A HN 0.342 nan 8.150 nan 0.000 0.443 98 A N -0.062 122.818 122.820 0.101 0.000 1.896 98 A HA -0.324 3.999 4.320 0.005 0.000 0.220 98 A C 2.009 179.600 177.584 0.012 0.000 1.206 98 A CA 2.666 54.738 52.037 0.058 0.000 0.647 98 A CB -0.671 18.351 19.000 0.036 0.000 0.828 98 A HN 0.608 nan 8.150 nan 0.000 0.455 99 E N -0.262 119.930 120.200 -0.013 0.000 2.107 99 E HA -0.046 4.308 4.350 0.005 0.000 0.191 99 E C 1.744 178.266 176.600 -0.129 0.000 0.982 99 E CA 1.218 57.587 56.400 -0.053 0.000 0.809 99 E CB -0.332 29.342 29.700 -0.042 0.000 0.756 99 E HN 0.644 nan 8.360 nan 0.000 0.459 100 I N 0.049 120.501 120.570 -0.198 0.000 2.315 100 I HA -0.163 4.010 4.170 0.005 0.000 0.248 100 I C 1.598 177.397 176.117 -0.530 0.000 1.117 100 I CA 0.679 61.712 61.300 -0.445 0.000 1.404 100 I CB -0.140 37.543 38.000 -0.529 0.000 1.071 100 I HN 0.200 nan 8.210 nan 0.000 0.419 101 M N 0.261 119.668 119.600 -0.322 0.000 2.628 101 M HA 0.014 4.497 4.480 0.005 0.000 0.232 101 M C 2.166 178.542 176.300 0.127 0.000 1.128 101 M CA 0.681 55.942 55.300 -0.066 0.000 1.040 101 M CB -1.051 31.581 32.600 0.052 0.000 1.608 101 M HN 0.260 nan 8.290 nan 0.000 0.507 102 S N -1.304 114.399 115.700 0.005 0.000 2.527 102 S HA -0.042 4.431 4.470 0.005 0.000 0.222 102 S C 0.506 175.117 174.600 0.019 0.000 0.985 102 S CA -0.221 57.984 58.200 0.010 0.000 0.921 102 S CB -0.331 62.848 63.200 -0.035 0.000 0.772 102 S HN 0.449 nan 8.310 nan 0.000 0.529 103 D N 0.267 120.671 120.400 0.007 0.000 2.390 103 D HA 0.134 4.777 4.640 0.005 0.000 0.249 103 D C 0.784 177.234 176.300 0.250 0.000 1.144 103 D CA -0.248 53.769 54.000 0.027 0.000 0.880 103 D CB 0.334 41.150 40.800 0.026 0.000 1.182 103 D HN 0.318 nan 8.370 nan 0.000 0.451 104 Y N 1.988 122.324 120.300 0.061 0.000 2.224 104 Y HA -0.206 4.347 4.550 0.005 0.000 0.289 104 Y C 2.140 178.128 175.900 0.147 0.000 1.146 104 Y CA -0.070 58.076 58.100 0.076 0.000 1.182 104 Y CB 0.031 38.495 38.460 0.005 0.000 0.983 104 Y HN 0.331 nan 8.280 nan 0.000 0.524 105 V N -0.998 119.088 119.914 0.286 0.000 2.270 105 V HA -0.325 3.798 4.120 0.005 0.000 0.245 105 V C 1.752 177.945 176.094 0.166 0.000 1.043 105 V CA 1.709 64.124 62.300 0.190 0.000 1.014 105 V CB -1.041 30.869 31.823 0.145 0.000 0.645 105 V HN 0.316 nan 8.190 nan 0.000 0.447 106 Y N -0.809 119.554 120.300 0.105 0.000 2.193 106 Y HA -0.268 4.285 4.550 0.005 0.000 0.285 106 Y C 2.281 178.241 175.900 0.100 0.000 1.166 106 Y CA 2.247 60.382 58.100 0.059 0.000 1.181 106 Y CB -0.548 37.887 38.460 -0.041 0.000 0.976 106 Y HN 0.223 nan 8.280 nan 0.000 0.520 107 F N -0.607 119.461 119.950 0.197 0.000 2.234 107 F HA -0.043 4.487 4.527 0.005 0.000 0.296 107 F C 2.324 178.203 175.800 0.132 0.000 1.089 107 F CA 0.926 59.041 58.000 0.192 0.000 1.343 107 F CB -0.511 38.602 39.000 0.188 0.000 1.040 107 F HN -0.038 nan 8.300 nan 0.000 0.498 108 A N -0.438 122.528 122.820 0.242 0.000 1.902 108 A HA -0.140 4.183 4.320 0.005 0.000 0.217 108 A C 2.244 179.825 177.584 -0.006 0.000 1.181 108 A CA 1.982 54.079 52.037 0.101 0.000 0.623 108 A CB -1.287 17.772 19.000 0.098 0.000 0.818 108 A HN 0.225 nan 8.150 nan 0.000 0.443 109 V N -0.795 119.103 119.914 -0.027 0.000 2.427 109 V HA -0.241 3.883 4.120 0.005 0.000 0.248 109 V C 2.519 178.538 176.094 -0.126 0.000 1.051 109 V CA 2.126 64.382 62.300 -0.073 0.000 1.048 109 V CB -0.619 31.145 31.823 -0.100 0.000 0.666 109 V HN 0.620 nan 8.190 nan 0.000 0.456 110 M N -0.500 118.984 119.600 -0.194 0.000 2.117 110 M HA -0.150 4.333 4.480 0.005 0.000 0.262 110 M C 2.028 178.008 176.300 -0.534 0.000 1.065 110 M CA 1.922 56.979 55.300 -0.404 0.000 1.114 110 M CB -0.603 31.637 32.600 -0.601 0.000 1.361 110 M HN 0.208 nan 8.290 nan 0.000 0.408 111 M N -1.104 118.278 119.600 -0.365 0.000 2.213 111 M HA -0.163 4.320 4.480 0.005 0.000 0.263 111 M C 2.007 178.252 176.300 -0.092 0.000 1.062 111 M CA 1.622 56.835 55.300 -0.146 0.000 1.105 111 M CB -0.416 32.188 32.600 0.007 0.000 1.385 111 M HN 0.444 nan 8.290 nan 0.000 0.417 112 A N -0.121 122.644 122.820 -0.093 0.000 1.897 112 A HA -0.148 4.175 4.320 0.005 0.000 0.215 112 A C 2.124 179.665 177.584 -0.072 0.000 1.181 112 A CA 1.429 53.431 52.037 -0.059 0.000 0.620 112 A CB -0.528 18.445 19.000 -0.046 0.000 0.821 112 A HN 0.366 nan 8.150 nan 0.000 0.443 113 K N -0.149 120.185 120.400 -0.110 0.000 2.009 113 K HA -0.067 4.256 4.320 0.005 0.000 0.210 113 K C 1.036 177.581 176.600 -0.091 0.000 1.049 113 K CA 1.420 57.648 56.287 -0.098 0.000 0.929 113 K CB -0.299 32.129 32.500 -0.119 0.000 0.714 113 K HN 0.480 nan 8.250 nan 0.000 0.440 114 L N 0.263 121.405 121.223 -0.136 0.000 2.715 114 L HA 0.134 4.478 4.340 0.005 0.000 0.238 114 L C 0.992 177.854 176.870 -0.014 0.000 1.212 114 L CA 0.356 55.146 54.840 -0.083 0.000 1.017 114 L CB 0.124 42.104 42.059 -0.131 0.000 1.269 114 L HN 0.594 nan 8.230 nan 0.000 0.452 115 G N -0.422 108.369 108.800 -0.015 0.000 2.205 115 G HA2 -0.276 3.687 3.960 0.005 0.000 0.261 115 G HA3 -0.276 3.687 3.960 0.005 0.000 0.261 115 G C 0.977 175.897 174.900 0.034 0.000 0.980 115 G CA 0.218 45.324 45.100 0.011 0.000 0.632 115 G HN 0.364 nan 8.290 nan 0.000 0.533 116 E N -0.540 119.694 120.200 0.057 0.000 2.285 116 E HA 0.274 4.627 4.350 0.005 0.000 0.194 116 E C 1.033 177.667 176.600 0.056 0.000 0.997 116 E CA 1.005 57.459 56.400 0.090 0.000 0.845 116 E CB 0.562 30.371 29.700 0.181 0.000 0.782 116 E HN 0.582 nan 8.360 nan 0.000 0.491 117 V N 0.430 120.361 119.914 0.028 0.000 3.130 117 V HA 0.125 4.248 4.120 0.005 0.000 0.310 117 V C -0.181 175.914 176.094 0.002 0.000 1.158 117 V CA -0.612 61.696 62.300 0.013 0.000 1.029 117 V CB 2.337 34.165 31.823 0.009 0.000 1.057 117 V HN -0.153 nan 8.190 nan 0.000 0.436 118 D N 2.115 122.516 120.400 0.001 0.000 2.305 118 D HA 0.276 4.919 4.640 0.005 0.000 0.206 118 D C 0.458 176.755 176.300 -0.004 0.000 0.974 118 D CA 1.377 55.376 54.000 -0.002 0.000 0.871 118 D CB 1.173 41.972 40.800 -0.001 0.000 0.947 118 D HN 0.803 nan 8.370 nan 0.000 0.516 119 G N -0.473 108.324 108.800 -0.005 0.000 2.451 119 G HA2 0.421 4.384 3.960 0.005 0.000 0.292 119 G HA3 0.421 4.384 3.960 0.005 0.000 0.292 119 G C -1.885 173.013 174.900 -0.004 0.000 1.427 119 G CA -0.526 44.572 45.100 -0.004 0.000 0.792 119 G HN -0.052 nan 8.290 nan 0.000 0.498 120 V N -0.545 119.367 119.914 -0.003 0.000 2.841 120 V HA 0.730 4.854 4.120 0.005 0.000 0.310 120 V C -0.611 175.485 176.094 0.003 0.000 1.090 120 V CA -0.738 61.563 62.300 0.002 0.000 0.930 120 V CB 1.924 33.748 31.823 0.000 0.000 1.014 120 V HN 0.765 nan 8.190 nan 0.000 0.425 121 V N 2.778 122.697 119.914 0.008 0.000 2.531 121 V HA 0.822 4.946 4.120 0.005 0.000 0.301 121 V C -0.168 175.940 176.094 0.022 0.000 1.034 121 V CA -0.036 62.269 62.300 0.009 0.000 0.865 121 V CB 1.828 33.654 31.823 0.005 0.000 0.995 121 V HN 0.957 nan 8.190 nan 0.000 0.424 122 S N 2.413 118.129 115.700 0.028 0.000 2.688 122 S HA 0.806 5.279 4.470 0.005 0.000 0.275 122 S C 0.312 174.947 174.600 0.058 0.000 1.175 122 S CA 0.476 58.708 58.200 0.053 0.000 0.818 122 S CB 1.855 65.100 63.200 0.074 0.000 1.157 122 S HN 2.030 nan 8.310 nan 0.000 0.482 123 G N 0.150 109.007 108.800 0.094 0.000 2.141 123 G HA2 -0.014 3.949 3.960 0.005 0.000 0.164 123 G HA3 -0.014 3.949 3.960 0.005 0.000 0.164 123 G C 0.685 175.632 174.900 0.078 0.000 1.009 123 G CA 0.461 45.625 45.100 0.105 0.000 0.677 123 G HN 1.224 nan 8.290 nan 0.000 0.508 124 A N -0.419 122.446 122.820 0.073 0.000 1.975 124 A HA 0.673 4.996 4.320 0.005 0.000 0.215 124 A C 1.966 179.584 177.584 0.058 0.000 1.170 124 A CA 1.891 53.959 52.037 0.051 0.000 0.656 124 A CB 0.015 19.039 19.000 0.041 0.000 0.821 124 A HN 1.862 nan 8.150 nan 0.000 0.449 125 A N -0.877 121.991 122.820 0.081 0.000 2.855 125 A HA 0.544 4.867 4.320 0.005 0.000 0.301 125 A C -0.236 177.443 177.584 0.157 0.000 1.076 125 A CA -0.168 51.920 52.037 0.085 0.000 1.004 125 A CB -0.266 18.771 19.000 0.061 0.000 1.152 125 A HN 0.463 nan 8.150 nan 0.000 0.531 126 H N 0.158 119.237 119.070 0.016 0.000 3.026 126 H HA 0.476 5.035 4.556 0.005 0.000 0.352 126 H C 0.130 175.468 175.328 0.017 0.000 1.090 126 H CA -0.290 55.769 56.048 0.018 0.000 1.268 126 H CB 1.659 31.435 29.762 0.022 0.000 1.816 126 H HN 0.264 nan 8.280 nan 0.000 0.518 127 S N 2.549 117.970 115.700 -0.464 0.000 2.550 127 S HA -0.040 4.434 4.470 0.005 0.000 0.285 127 S C 0.839 175.237 174.600 -0.336 0.000 1.326 127 S CA 0.406 58.400 58.200 -0.344 0.000 1.037 127 S CB 0.741 63.766 63.200 -0.292 0.000 0.838 127 S HN 0.626 nan 8.310 nan 0.000 0.519 128 S N 2.294 117.900 115.700 -0.156 0.000 2.406 128 S HA -0.060 4.413 4.470 0.005 0.000 0.228 128 S C 2.075 176.630 174.600 -0.074 0.000 1.020 128 S CA 1.039 59.185 58.200 -0.090 0.000 0.965 128 S CB -0.496 62.672 63.200 -0.054 0.000 0.798 128 S HN 0.796 nan 8.310 nan 0.000 0.488 129 S N 1.842 117.494 115.700 -0.079 0.000 2.428 129 S HA -0.047 4.427 4.470 0.005 0.000 0.230 129 S C 1.123 175.710 174.600 -0.022 0.000 1.014 129 S CA 0.858 59.036 58.200 -0.035 0.000 0.957 129 S CB -0.277 62.909 63.200 -0.024 0.000 0.784 129 S HN 0.427 nan 8.310 nan 0.000 0.499 130 D N 1.018 121.373 120.400 -0.074 0.000 2.317 130 D HA 0.040 4.684 4.640 0.005 0.000 0.211 130 D C 1.700 178.042 176.300 0.070 0.000 0.966 130 D CA 0.828 54.844 54.000 0.026 0.000 0.876 130 D CB -0.256 40.541 40.800 -0.006 0.000 0.927 130 D HN 0.290 nan 8.370 nan 0.000 0.519 131 T N 0.139 114.701 114.554 0.014 0.000 2.976 131 T HA 0.096 4.449 4.350 0.005 0.000 0.257 131 T C 2.020 176.696 174.700 -0.040 0.000 1.051 131 T CA 0.208 62.313 62.100 0.008 0.000 1.141 131 T CB 0.204 69.080 68.868 0.014 0.000 0.881 131 T HN 0.037 nan 8.240 nan 0.000 0.461 132 L N 0.746 121.950 121.223 -0.031 0.000 2.240 132 L HA 0.177 4.520 4.340 0.005 0.000 0.211 132 L C 2.603 179.457 176.870 -0.027 0.000 1.106 132 L CA 0.827 55.650 54.840 -0.029 0.000 0.793 132 L CB -0.308 41.741 42.059 -0.017 0.000 0.927 132 L HN 0.099 nan 8.230 nan 0.000 0.446 133 R N 0.541 121.030 120.500 -0.018 0.000 2.070 133 R HA -0.121 4.222 4.340 0.005 0.000 0.233 133 R C -0.529 175.737 176.300 -0.057 0.000 1.137 133 R CA 1.617 57.724 56.100 0.010 0.000 0.945 133 R CB -1.132 29.221 30.300 0.088 0.000 0.845 133 R HN 0.207 nan 8.270 nan 0.000 0.430 134 P HA -0.087 nan 4.420 nan 0.000 0.216 134 P C 1.026 178.223 177.300 -0.172 0.000 1.153 134 P CA 1.918 64.750 63.100 -0.446 0.000 0.848 134 P CB -0.171 30.935 31.700 -0.990 0.000 0.787 135 A N -0.036 122.704 122.820 -0.133 0.000 1.903 135 A HA -0.188 4.135 4.320 0.005 0.000 0.219 135 A C 2.538 180.103 177.584 -0.032 0.000 1.191 135 A CA 2.334 54.331 52.037 -0.067 0.000 0.638 135 A CB -1.730 17.242 19.000 -0.047 0.000 0.823 135 A HN 0.117 nan 8.150 nan 0.000 0.451 136 V N -0.590 119.312 119.914 -0.019 0.000 2.488 136 V HA -0.203 3.920 4.120 0.005 0.000 0.246 136 V C 2.586 178.691 176.094 0.018 0.000 1.046 136 V CA 2.015 64.317 62.300 0.005 0.000 1.053 136 V CB -0.532 31.298 31.823 0.012 0.000 0.679 136 V HN 0.654 nan 8.190 nan 0.000 0.458 137 Q N -0.726 119.096 119.800 0.036 0.000 2.119 137 Q HA -0.092 4.251 4.340 0.005 0.000 0.201 137 Q C 2.013 178.045 176.000 0.054 0.000 0.972 137 Q CA 1.685 57.530 55.803 0.069 0.000 0.847 137 Q CB 0.055 28.898 28.738 0.174 0.000 0.903 137 Q HN 0.593 nan 8.270 nan 0.000 0.433 138 I N -1.425 119.178 120.570 0.056 0.000 2.962 138 I HA -0.109 4.064 4.170 0.005 0.000 0.246 138 I C 2.021 178.136 176.117 -0.003 0.000 1.091 138 I CA 0.239 61.572 61.300 0.054 0.000 1.469 138 I CB -0.048 37.999 38.000 0.080 0.000 1.324 138 I HN -0.076 nan 8.210 nan 0.000 0.461 139 V N 0.358 120.261 119.914 -0.019 0.000 2.323 139 V HA -0.120 4.003 4.120 0.005 0.000 0.244 139 V C 0.766 176.850 176.094 -0.017 0.000 1.041 139 V CA 1.145 63.429 62.300 -0.027 0.000 1.025 139 V CB -0.661 31.143 31.823 -0.031 0.000 0.656 139 V HN 0.458 nan 8.190 nan 0.000 0.451 140 K N -0.903 119.491 120.400 -0.009 0.000 1.048 140 K HA -0.174 4.149 4.320 0.005 0.000 0.812 140 K C 0.200 176.800 176.600 0.000 0.000 2.054 140 K CA 0.816 57.101 56.287 -0.003 0.000 1.365 140 K CB -1.374 31.121 32.500 -0.009 0.000 2.563 140 K HN 0.556 nan 8.250 nan 0.000 0.280 141 T N -1.256 113.300 114.554 0.004 0.000 2.909 141 T HA 0.627 4.980 4.350 0.005 0.000 0.289 141 T C 0.324 175.027 174.700 0.005 0.000 1.005 141 T CA -0.460 61.646 62.100 0.010 0.000 1.084 141 T CB 1.522 70.398 68.868 0.013 0.000 0.975 141 T HN 0.764 nan 8.240 nan 0.000 0.509 142 A N 3.924 126.749 122.820 0.009 0.000 2.483 142 A HA 0.480 4.803 4.320 0.005 0.000 0.238 142 A C 1.143 178.729 177.584 0.003 0.000 1.070 142 A CA -0.263 51.777 52.037 0.006 0.000 0.770 142 A CB -0.334 18.672 19.000 0.010 0.000 1.008 142 A HN 1.282 nan 8.150 nan 0.000 0.497 143 K N 0.259 120.659 120.400 -0.001 0.000 2.179 143 K HA -0.269 4.054 4.320 0.005 0.000 0.144 143 K C 0.801 177.398 176.600 -0.005 0.000 1.469 143 K CA 1.565 57.850 56.287 -0.004 0.000 0.623 143 K CB -1.725 30.774 32.500 -0.002 0.000 0.552 143 K HN 1.522 nan 8.250 nan 0.000 0.958 144 G N 0.665 109.461 108.800 -0.006 0.000 3.371 144 G HA2 0.487 4.451 3.960 0.005 0.000 0.248 144 G HA3 0.487 4.451 3.960 0.005 0.000 0.248 144 G C 0.141 175.041 174.900 -0.001 0.000 1.161 144 G CA 0.345 45.441 45.100 -0.007 0.000 0.796 144 G HN 0.826 nan 8.290 nan 0.000 0.539 145 A N -1.242 121.580 122.820 0.003 0.000 2.330 145 A HA 0.942 5.265 4.320 0.005 0.000 0.329 145 A C 0.915 178.507 177.584 0.013 0.000 1.135 145 A CA 0.386 52.427 52.037 0.007 0.000 0.817 145 A CB 1.194 20.198 19.000 0.006 0.000 1.269 145 A HN 1.828 nan 8.150 nan 0.000 0.469 146 A N -0.755 122.074 122.820 0.016 0.000 5.382 146 A HA 0.092 4.415 4.320 0.005 0.000 0.307 146 A C -0.060 177.539 177.584 0.026 0.000 1.937 146 A CA 1.877 53.927 52.037 0.022 0.000 0.715 146 A CB -2.008 17.007 19.000 0.026 0.000 1.293 146 A HN 2.642 nan 8.150 nan 0.000 0.374 147 L N -4.540 116.703 121.223 0.033 0.000 2.710 147 L HA 0.860 5.203 4.340 0.005 0.000 0.260 147 L C 0.107 177.004 176.870 0.046 0.000 0.993 147 L CA -0.444 54.419 54.840 0.037 0.000 0.877 147 L CB 0.302 42.386 42.059 0.041 0.000 1.461 147 L HN 2.340 nan 8.230 nan 0.000 0.413 148 A N 1.034 123.881 122.820 0.044 0.000 2.477 148 A HA 0.695 5.018 4.320 0.005 0.000 0.246 148 A C 0.524 178.149 177.584 0.068 0.000 1.078 148 A CA 0.696 52.766 52.037 0.054 0.000 0.770 148 A CB -0.295 18.728 19.000 0.039 0.000 1.011 148 A HN 1.449 nan 8.150 nan 0.000 0.494 149 S N 0.540 116.297 115.700 0.095 0.000 2.661 149 S HA 0.856 5.329 4.470 0.005 0.000 0.285 149 S C -0.530 174.149 174.600 0.132 0.000 1.138 149 S CA -0.188 58.082 58.200 0.117 0.000 0.855 149 S CB 1.768 65.052 63.200 0.140 0.000 1.136 149 S HN 2.029 nan 8.310 nan 0.000 0.484 150 A N 1.255 124.151 122.820 0.127 0.000 2.331 150 A HA 0.795 5.118 4.320 0.005 0.000 0.320 150 A C -0.656 177.015 177.584 0.145 0.000 1.138 150 A CA -0.875 51.188 52.037 0.044 0.000 0.790 150 A CB 0.202 19.186 19.000 -0.027 0.000 1.206 150 A HN 1.332 nan 8.150 nan 0.000 0.470 151 F N 0.226 120.186 119.950 0.017 0.000 2.579 151 F HA 0.929 5.459 4.527 0.005 0.000 0.324 151 F C -1.424 174.328 175.800 -0.079 0.000 1.058 151 F CA -1.879 56.181 58.000 0.100 0.000 0.944 151 F CB 1.107 40.186 39.000 0.131 0.000 1.245 151 F HN 0.328 nan 8.300 nan 0.000 0.477 152 F N 2.479 122.512 119.950 0.139 0.000 2.532 152 F HA 0.544 5.074 4.527 0.005 0.000 0.321 152 F C -0.379 175.524 175.800 0.172 0.000 1.089 152 F CA -1.066 56.911 58.000 -0.038 0.000 0.926 152 F CB 1.812 40.656 39.000 -0.260 0.000 1.168 152 F HN 0.258 nan 8.300 nan 0.000 0.459 153 I N 5.135 125.849 120.570 0.240 0.000 2.342 153 I HA 0.274 4.448 4.170 0.005 0.000 0.291 153 I C -0.293 175.892 176.117 0.114 0.000 1.010 153 I CA -0.337 61.015 61.300 0.086 0.000 1.308 153 I CB 0.926 38.697 38.000 -0.382 0.000 1.400 153 I HN 0.302 nan 8.210 nan 0.000 0.488 154 I N 5.344 125.934 120.570 0.033 0.000 2.410 154 I HA 0.240 4.413 4.170 0.005 0.000 0.286 154 I C -0.075 176.102 176.117 0.100 0.000 1.009 154 I CA -0.282 60.989 61.300 -0.048 0.000 1.111 154 I CB 1.691 39.420 38.000 -0.451 0.000 1.262 154 I HN 0.416 nan 8.210 nan 0.000 0.443 155 S N 5.495 121.259 115.700 0.107 0.000 2.594 155 S HA 0.459 4.932 4.470 0.005 0.000 0.322 155 S C -0.069 174.605 174.600 0.124 0.000 1.085 155 S CA -0.495 57.788 58.200 0.138 0.000 1.116 155 S CB 1.477 64.785 63.200 0.179 0.000 0.979 155 S HN 0.301 nan 8.310 nan 0.000 0.465 156 V N 6.440 126.456 119.914 0.169 0.000 2.432 156 V HA 0.352 4.475 4.120 0.005 0.000 0.275 156 V C -1.720 174.436 176.094 0.104 0.000 1.043 156 V CA -1.798 60.590 62.300 0.146 0.000 0.925 156 V CB 0.598 32.556 31.823 0.224 0.000 0.985 156 V HN 0.602 nan 8.190 nan 0.000 0.466 157 P HA 0.205 nan 4.420 nan 0.000 0.274 157 P C -0.274 177.049 177.300 0.039 0.000 1.237 157 P CA -0.050 63.081 63.100 0.052 0.000 0.793 157 P CB 0.527 32.251 31.700 0.040 0.000 0.977 161 Y N 1.286 121.644 120.300 0.097 0.000 2.298 161 Y HA 0.430 4.983 4.550 0.005 0.000 0.329 161 Y C 1.716 177.572 175.900 -0.073 0.000 1.293 161 Y CA 0.243 58.423 58.100 0.133 0.000 1.388 161 Y CB 1.114 39.771 38.460 0.329 0.000 1.309 161 Y HN 0.247 nan 8.280 nan 0.000 0.544 162 G N 0.666 109.452 108.800 -0.023 0.000 2.550 162 G HA2 -0.311 3.652 3.960 0.005 0.000 0.277 162 G HA3 -0.311 3.652 3.960 0.005 0.000 0.277 162 G C -0.267 174.447 174.900 -0.311 0.000 1.190 162 G CA -0.006 44.663 45.100 -0.719 0.000 0.971 162 G HN 0.633 nan 8.290 nan 0.000 0.559 163 S N 0.969 116.482 115.700 -0.312 0.000 2.665 163 S HA 0.473 4.946 4.470 0.005 0.000 0.230 163 S C 0.336 174.895 174.600 -0.069 0.000 1.326 163 S CA 1.095 59.257 58.200 -0.063 0.000 1.055 163 S CB -0.192 63.071 63.200 0.105 0.000 1.178 163 S HN 1.169 nan 8.310 nan 0.000 0.489 164 D N 2.619 122.991 120.400 -0.045 0.000 2.772 164 D HA -0.179 4.464 4.640 0.005 0.000 0.233 164 D C 0.947 177.232 176.300 -0.024 0.000 1.143 164 D CA 2.018 56.006 54.000 -0.020 0.000 0.700 164 D CB -1.261 39.538 40.800 -0.001 0.000 1.076 164 D HN 1.059 nan 8.370 nan 0.000 0.430 165 G N -2.109 106.651 108.800 -0.066 0.000 2.175 165 G HA2 -0.259 3.704 3.960 0.005 0.000 0.244 165 G HA3 -0.259 3.704 3.960 0.005 0.000 0.244 165 G C 0.476 175.348 174.900 -0.046 0.000 0.982 165 G CA 0.389 45.494 45.100 0.008 0.000 0.641 165 G HN 0.623 nan 8.290 nan 0.000 0.527 166 T N 1.168 115.603 114.554 -0.199 0.000 2.799 166 T HA 0.676 5.029 4.350 0.005 0.000 0.286 166 T C -0.614 173.872 174.700 -0.357 0.000 0.973 166 T CA 0.077 62.090 62.100 -0.145 0.000 1.035 166 T CB 1.012 69.855 68.868 -0.041 0.000 0.932 166 T HN 0.236 nan 8.240 nan 0.000 0.469 167 F N 1.604 121.613 119.950 0.098 0.000 2.577 167 F HA 0.619 5.149 4.527 0.005 0.000 0.318 167 F C -0.253 175.663 175.800 0.194 0.000 1.065 167 F CA -1.260 56.803 58.000 0.105 0.000 0.929 167 F CB 1.578 40.600 39.000 0.038 0.000 1.237 167 F HN 0.311 nan 8.300 nan 0.000 0.468 168 L N 2.445 123.946 121.223 0.462 0.000 2.296 168 L HA 0.613 4.956 4.340 0.005 0.000 0.286 168 L C -1.689 175.551 176.870 0.616 0.000 1.023 168 L CA -0.460 54.659 54.840 0.465 0.000 0.812 168 L CB 0.690 42.975 42.059 0.377 0.000 1.223 168 L HN 0.408 nan 8.230 nan 0.000 0.421 169 F N 4.159 124.323 119.950 0.356 0.000 2.444 169 F HA 0.798 5.328 4.527 0.005 0.000 0.342 169 F C 0.294 176.406 175.800 0.519 0.000 1.121 169 F CA -0.871 57.428 58.000 0.498 0.000 0.997 169 F CB 1.808 41.134 39.000 0.543 0.000 1.130 169 F HN 0.529 nan 8.300 nan 0.000 0.454 170 A N 2.178 125.391 122.820 0.654 0.000 2.589 170 A HA 0.503 4.826 4.320 0.005 0.000 0.296 170 A C -1.684 176.186 177.584 0.477 0.000 1.062 170 A CA -0.783 51.565 52.037 0.519 0.000 0.686 170 A CB 1.503 20.737 19.000 0.390 0.000 1.282 170 A HN 0.517 nan 8.150 nan 0.000 0.404 171 D N 1.144 121.774 120.400 0.384 0.000 2.295 171 D HA 0.424 5.067 4.640 0.005 0.000 0.248 171 D C 0.315 176.800 176.300 0.308 0.000 1.154 171 D CA 0.198 54.389 54.000 0.320 0.000 0.857 171 D CB 1.244 42.174 40.800 0.217 0.000 1.117 171 D HN 0.217 nan 8.370 nan 0.000 0.468 172 S N 1.904 117.810 115.700 0.343 0.000 2.539 172 S HA 0.271 4.744 4.470 0.005 0.000 0.221 172 S C 1.164 175.940 174.600 0.293 0.000 0.987 172 S CA -0.061 58.291 58.200 0.252 0.000 0.929 172 S CB 1.054 64.404 63.200 0.250 0.000 0.832 172 S HN 0.674 nan 8.310 nan 0.000 0.492 173 G N 0.033 109.007 108.800 0.290 0.000 3.102 173 G HA2 0.320 4.283 3.960 0.005 0.000 0.204 173 G HA3 0.320 4.283 3.960 0.005 0.000 0.204 173 G C 0.565 175.544 174.900 0.131 0.000 1.155 173 G CA 0.016 45.267 45.100 0.252 0.000 0.931 173 G HN 0.330 nan 8.290 nan 0.000 0.691 174 M N -0.075 119.589 119.600 0.108 0.000 2.537 174 M HA 0.360 4.843 4.480 0.005 0.000 0.198 174 M C -0.456 175.887 176.300 0.071 0.000 1.877 174 M CA 0.476 55.818 55.300 0.071 0.000 1.139 174 M CB 0.910 33.539 32.600 0.049 0.000 1.384 174 M HN -0.188 nan 8.290 nan 0.000 0.591 175 V N 2.935 122.899 119.914 0.083 0.000 2.439 175 V HA 0.030 4.154 4.120 0.005 0.000 0.271 175 V C 0.630 176.769 176.094 0.075 0.000 1.040 175 V CA 0.381 62.726 62.300 0.075 0.000 1.002 175 V CB 0.582 32.453 31.823 0.080 0.000 1.000 175 V HN 0.504 nan 8.190 nan 0.000 0.477 176 E N 3.614 123.849 120.200 0.059 0.000 2.051 176 E HA 0.050 4.404 4.350 0.005 0.000 0.189 176 E C 0.548 177.179 176.600 0.051 0.000 0.979 176 E CA 1.089 57.520 56.400 0.052 0.000 0.803 176 E CB 0.138 29.862 29.700 0.040 0.000 0.761 176 E HN 0.652 nan 8.360 nan 0.000 0.451 177 M N 1.247 120.876 119.600 0.048 0.000 3.269 177 M HA 0.246 4.729 4.480 0.005 0.000 0.340 177 M C -2.569 173.758 176.300 0.045 0.000 1.662 177 M CA -1.300 54.026 55.300 0.044 0.000 0.547 177 M CB 1.741 34.361 32.600 0.034 0.000 1.449 177 M HN -0.142 nan 8.290 nan 0.000 0.459 178 P HA 0.127 nan 4.420 nan 0.000 0.268 178 P C 0.074 177.399 177.300 0.042 0.000 1.205 178 P CA 0.224 63.355 63.100 0.051 0.000 0.771 178 P CB 0.742 32.481 31.700 0.065 0.000 0.858 179 S N 1.290 117.011 115.700 0.034 0.000 2.606 179 S HA 0.056 4.530 4.470 0.005 0.000 0.257 179 S C 1.533 176.148 174.600 0.025 0.000 1.327 179 S CA -0.611 57.605 58.200 0.027 0.000 0.984 179 S CB -0.103 63.110 63.200 0.022 0.000 0.941 179 S HN 0.216 nan 8.310 nan 0.000 0.576 180 V N 1.569 121.494 119.914 0.018 0.000 2.317 180 V HA -0.221 3.902 4.120 0.005 0.000 0.251 180 V C 2.669 178.770 176.094 0.012 0.000 1.065 180 V CA 2.588 64.896 62.300 0.013 0.000 1.049 180 V CB -1.358 30.469 31.823 0.007 0.000 0.651 180 V HN 0.869 nan 8.190 nan 0.000 0.450 181 E N -0.163 120.045 120.200 0.014 0.000 2.072 181 E HA -0.175 4.178 4.350 0.005 0.000 0.191 181 E C 1.974 178.586 176.600 0.020 0.000 0.985 181 E CA 1.351 57.759 56.400 0.014 0.000 0.801 181 E CB -0.387 29.321 29.700 0.013 0.000 0.750 181 E HN 0.592 nan 8.360 nan 0.000 0.452 182 D N -0.084 120.332 120.400 0.026 0.000 2.104 182 D HA -0.135 4.508 4.640 0.005 0.000 0.194 182 D C 2.004 178.328 176.300 0.040 0.000 0.994 182 D CA 1.024 55.045 54.000 0.035 0.000 0.830 182 D CB -0.352 40.473 40.800 0.042 0.000 0.959 182 D HN 0.039 nan 8.370 nan 0.000 0.452 183 V N 1.462 121.398 119.914 0.037 0.000 2.343 183 V HA -0.232 3.892 4.120 0.005 0.000 0.247 183 V C 2.556 178.663 176.094 0.022 0.000 1.051 183 V CA 1.744 64.066 62.300 0.036 0.000 1.036 183 V CB -0.888 30.953 31.823 0.030 0.000 0.654 183 V HN 0.185 nan 8.190 nan 0.000 0.451 184 A N 0.429 123.257 122.820 0.013 0.000 1.908 184 A HA -0.254 4.069 4.320 0.005 0.000 0.218 184 A C 2.111 179.702 177.584 0.011 0.000 1.181 184 A CA 2.156 54.196 52.037 0.005 0.000 0.627 184 A CB -0.664 18.337 19.000 0.002 0.000 0.818 184 A HN 0.595 nan 8.150 nan 0.000 0.445 185 N N -0.171 118.540 118.700 0.019 0.000 2.188 185 N HA -0.048 4.695 4.740 0.005 0.000 0.184 185 N C 1.685 177.214 175.510 0.032 0.000 1.018 185 N CA 1.354 54.418 53.050 0.023 0.000 0.858 185 N CB -0.335 38.168 38.487 0.026 0.000 0.989 185 N HN 0.565 nan 8.380 nan 0.000 0.426 186 I N 1.274 121.870 120.570 0.044 0.000 2.315 186 I HA -0.217 3.956 4.170 0.005 0.000 0.248 186 I C 2.375 178.520 176.117 0.047 0.000 1.117 186 I CA 0.733 62.071 61.300 0.063 0.000 1.404 186 I CB -0.247 37.806 38.000 0.088 0.000 1.071 186 I HN 0.036 nan 8.210 nan 0.000 0.419 187 A N 0.522 123.358 122.820 0.026 0.000 1.865 187 A HA -0.189 4.134 4.320 0.005 0.000 0.217 187 A C 2.431 180.016 177.584 0.002 0.000 1.191 187 A CA 2.154 54.194 52.037 0.005 0.000 0.623 187 A CB -1.057 17.936 19.000 -0.012 0.000 0.826 187 A HN 0.236 nan 8.150 nan 0.000 0.444 188 V N 0.068 119.985 119.914 0.005 0.000 2.307 188 V HA -0.248 3.875 4.120 0.005 0.000 0.245 188 V C 2.438 178.535 176.094 0.005 0.000 1.045 188 V CA 2.018 64.320 62.300 0.003 0.000 1.024 188 V CB -0.684 31.142 31.823 0.004 0.000 0.651 188 V HN 0.565 nan 8.190 nan 0.000 0.449 189 I N 0.018 120.595 120.570 0.011 0.000 2.252 189 I HA -0.195 3.978 4.170 0.005 0.000 0.245 189 I C 2.564 178.671 176.117 -0.017 0.000 1.102 189 I CA 1.446 62.750 61.300 0.006 0.000 1.385 189 I CB -0.422 37.593 38.000 0.025 0.000 1.064 189 I HN 0.249 nan 8.210 nan 0.000 0.414 190 S N 0.984 116.679 115.700 -0.008 0.000 2.370 190 S HA -0.205 4.268 4.470 0.005 0.000 0.226 190 S C 2.296 176.891 174.600 -0.008 0.000 1.033 190 S CA 1.384 59.564 58.200 -0.034 0.000 1.011 190 S CB -0.437 62.778 63.200 0.024 0.000 0.852 190 S HN 0.555 nan 8.310 nan 0.000 0.457 191 A N 1.729 124.553 122.820 0.007 0.000 1.908 191 A HA -0.166 4.157 4.320 0.005 0.000 0.218 191 A C 2.074 179.700 177.584 0.070 0.000 1.181 191 A CA 1.672 53.728 52.037 0.032 0.000 0.627 191 A CB -0.426 18.577 19.000 0.005 0.000 0.818 191 A HN 0.484 nan 8.150 nan 0.000 0.445 192 K N -1.100 119.314 120.400 0.024 0.000 2.103 192 K HA -0.036 4.288 4.320 0.005 0.000 0.204 192 K C 2.063 178.657 176.600 -0.010 0.000 1.052 192 K CA 1.516 57.812 56.287 0.015 0.000 0.945 192 K CB -0.307 32.194 32.500 0.001 0.000 0.722 192 K HN 0.432 nan 8.250 nan 0.000 0.443 193 T N 1.143 115.660 114.554 -0.061 0.000 2.746 193 T HA -0.157 4.196 4.350 0.005 0.000 0.267 193 T C 1.444 176.076 174.700 -0.113 0.000 1.039 193 T CA 1.233 63.236 62.100 -0.162 0.000 1.142 193 T CB -0.305 68.306 68.868 -0.428 0.000 0.866 193 T HN 0.216 nan 8.240 nan 0.000 0.444 194 F N 1.704 121.552 119.950 -0.170 0.000 2.134 194 F HA -0.049 4.481 4.527 0.005 0.000 0.299 194 F C 2.434 178.203 175.800 -0.051 0.000 1.097 194 F CA 1.592 59.528 58.000 -0.106 0.000 1.264 194 F CB -0.171 38.785 39.000 -0.074 0.000 1.001 194 F HN 0.134 nan 8.300 nan 0.000 0.479 195 E N 0.134 120.383 120.200 0.083 0.000 2.051 195 E HA -0.251 4.102 4.350 0.005 0.000 0.192 195 E C 2.189 178.731 176.600 -0.097 0.000 0.991 195 E CA 1.337 57.738 56.400 0.001 0.000 0.799 195 E CB -0.376 29.370 29.700 0.077 0.000 0.748 195 E HN 0.401 nan 8.360 nan 0.000 0.449 196 L N 0.714 121.896 121.223 -0.068 0.000 2.013 196 L HA -0.202 4.141 4.340 0.005 0.000 0.212 196 L C 2.088 178.904 176.870 -0.090 0.000 1.073 196 L CA 1.736 56.535 54.840 -0.068 0.000 0.753 196 L CB -0.357 41.675 42.059 -0.044 0.000 0.890 196 L HN 0.251 nan 8.230 nan 0.000 0.432 197 L N -2.549 118.610 121.223 -0.106 0.000 2.202 197 L HA -0.032 4.311 4.340 0.005 0.000 0.205 197 L C 2.052 178.908 176.870 -0.023 0.000 1.083 197 L CA 0.307 55.135 54.840 -0.019 0.000 0.790 197 L CB -0.057 42.070 42.059 0.114 0.000 0.942 197 L HN 0.042 nan 8.230 nan 0.000 0.452 198 V N -1.607 118.152 119.914 -0.258 0.000 3.125 198 V HA 0.005 4.128 4.120 0.005 0.000 0.249 198 V C 0.887 176.811 176.094 -0.284 0.000 1.113 198 V CA 0.394 62.485 62.300 -0.347 0.000 1.106 198 V CB -0.039 31.237 31.823 -0.911 0.000 0.768 198 V HN 0.532 nan 8.190 nan 0.000 0.468 199 Q N -0.268 119.367 119.800 -0.275 0.000 2.506 199 Q HA -0.192 4.151 4.340 0.005 0.000 0.268 199 Q C -0.333 175.612 176.000 -0.092 0.000 1.002 199 Q CA 0.960 56.677 55.803 -0.144 0.000 1.052 199 Q CB -1.055 27.625 28.738 -0.095 0.000 1.383 199 Q HN 0.626 nan 8.270 nan 0.000 0.537 200 D N -0.892 119.448 120.400 -0.101 0.000 2.423 200 D HA 0.483 5.126 4.640 0.005 0.000 0.235 200 D C -0.493 175.937 176.300 0.217 0.000 1.011 200 D CA -0.703 53.338 54.000 0.070 0.000 0.963 200 D CB 1.855 42.734 40.800 0.132 0.000 1.349 200 D HN -0.075 nan 8.370 nan 0.000 0.508 201 V N 3.708 123.731 119.914 0.181 0.000 2.479 201 V HA 0.235 4.359 4.120 0.005 0.000 0.281 201 V C -1.794 174.407 176.094 0.178 0.000 1.031 201 V CA -0.901 61.490 62.300 0.152 0.000 1.038 201 V CB 0.775 32.642 31.823 0.073 0.000 0.981 201 V HN 0.443 nan 8.190 nan 0.000 0.478 202 P HA 0.307 nan 4.420 nan 0.000 0.276 202 P C -0.928 176.300 177.300 -0.120 0.000 1.230 202 P CA -0.635 62.416 63.100 -0.082 0.000 0.776 202 P CB 0.974 32.685 31.700 0.019 0.000 0.888 203 K N 2.289 122.562 120.400 -0.211 0.000 2.616 203 K HA 0.365 4.688 4.320 0.005 0.000 0.241 203 K C -1.061 175.465 176.600 -0.124 0.000 0.961 203 K CA -0.571 55.644 56.287 -0.120 0.000 0.942 203 K CB 1.174 33.622 32.500 -0.086 0.000 1.153 203 K HN 0.140 nan 8.250 nan 0.000 0.452 204 V N 2.353 122.212 119.914 -0.092 0.000 2.370 204 V HA 0.681 4.804 4.120 0.005 0.000 0.279 204 V C -0.123 175.934 176.094 -0.063 0.000 1.029 204 V CA -1.068 61.185 62.300 -0.077 0.000 0.870 204 V CB 1.386 33.168 31.823 -0.069 0.000 0.984 204 V HN 0.757 nan 8.190 nan 0.000 0.451 205 A N 6.909 129.697 122.820 -0.053 0.000 2.271 205 A HA 0.783 5.106 4.320 0.005 0.000 0.317 205 A C -0.170 177.303 177.584 -0.186 0.000 1.245 205 A CA -0.644 51.325 52.037 -0.113 0.000 0.857 205 A CB 0.666 19.588 19.000 -0.129 0.000 1.175 205 A HN 0.686 nan 8.150 nan 0.000 0.512 206 M N 4.212 123.708 119.600 -0.172 0.000 2.319 206 M HA 0.253 4.736 4.480 0.005 0.000 0.343 206 M C -0.333 175.831 176.300 -0.227 0.000 1.364 206 M CA 0.139 55.332 55.300 -0.178 0.000 1.292 206 M CB -0.591 31.937 32.600 -0.119 0.000 1.432 206 M HN 0.539 nan 8.290 nan 0.000 0.448 207 L N 1.313 122.344 121.223 -0.320 0.000 2.453 207 L HA 0.504 4.848 4.340 0.005 0.000 0.261 207 L C 0.765 177.511 176.870 -0.207 0.000 1.179 207 L CA 0.028 54.659 54.840 -0.349 0.000 0.813 207 L CB 1.256 42.977 42.059 -0.563 0.000 1.110 207 L HN 0.768 nan 8.230 nan 0.000 0.466 208 S N -0.809 114.782 115.700 -0.183 0.000 2.636 208 S HA 0.235 4.708 4.470 0.005 0.000 0.266 208 S C -0.092 174.456 174.600 -0.087 0.000 1.147 208 S CA -0.640 57.477 58.200 -0.138 0.000 0.815 208 S CB 0.728 63.782 63.200 -0.243 0.000 1.119 208 S HN 0.510 nan 8.310 nan 0.000 0.470 209 Y N 0.585 120.845 120.300 -0.067 0.000 2.546 209 Y HA 0.569 5.122 4.550 0.005 0.000 0.287 209 Y C 0.736 176.601 175.900 -0.059 0.000 1.158 209 Y CA 0.269 58.333 58.100 -0.060 0.000 1.307 209 Y CB -0.208 38.228 38.460 -0.041 0.000 1.036 209 Y HN 0.337 nan 8.280 nan 0.000 0.532 210 S N 0.497 115.845 115.700 -0.587 0.000 2.509 210 S HA 0.566 5.039 4.470 0.005 0.000 0.297 210 S C -0.584 173.865 174.600 -0.251 0.000 1.118 210 S CA -0.534 57.403 58.200 -0.438 0.000 1.074 210 S CB 1.121 63.968 63.200 -0.589 0.000 1.038 210 S HN 0.281 nan 8.310 nan 0.000 0.498 211 T N 5.815 120.269 114.554 -0.166 0.000 2.791 211 T HA 0.386 4.739 4.350 0.005 0.000 0.288 211 T C -0.848 173.785 174.700 -0.112 0.000 0.999 211 T CA -0.732 61.288 62.100 -0.133 0.000 0.952 211 T CB 0.900 69.707 68.868 -0.102 0.000 0.938 211 T HN 0.708 nan 8.240 nan 0.000 0.444 212 K N 2.167 122.500 120.400 -0.111 0.000 3.156 212 K HA -0.228 4.095 4.320 0.005 0.000 0.266 212 K C 1.033 177.588 176.600 -0.076 0.000 0.966 212 K CA 1.021 57.257 56.287 -0.085 0.000 0.719 212 K CB -2.057 30.402 32.500 -0.068 0.000 1.333 212 K HN 1.409 nan 8.250 nan 0.000 0.468 213 G N -1.102 107.644 108.800 -0.089 0.000 2.157 213 G HA2 -0.364 3.599 3.960 0.005 0.000 0.239 213 G HA3 -0.364 3.599 3.960 0.005 0.000 0.239 213 G C 0.822 175.684 174.900 -0.064 0.000 0.982 213 G CA 1.055 46.112 45.100 -0.072 0.000 0.650 213 G HN 0.788 nan 8.290 nan 0.000 0.527 214 S N -0.964 114.690 115.700 -0.076 0.000 2.453 214 S HA 0.623 5.096 4.470 0.005 0.000 0.231 214 S C 1.178 175.758 174.600 -0.034 0.000 1.005 214 S CA 1.575 59.745 58.200 -0.051 0.000 0.949 214 S CB 0.262 63.431 63.200 -0.051 0.000 0.774 214 S HN 2.079 nan 8.310 nan 0.000 0.510 215 A N 0.255 123.032 122.820 -0.071 0.000 2.564 215 A HA 0.816 5.139 4.320 0.005 0.000 0.288 215 A C -1.182 176.373 177.584 -0.048 0.000 1.164 215 A CA -0.944 51.084 52.037 -0.015 0.000 0.712 215 A CB 1.283 20.347 19.000 0.107 0.000 1.303 215 A HN 0.152 nan 8.150 nan 0.000 0.418 216 K N 0.757 121.171 120.400 0.022 0.000 2.615 216 K HA 0.571 4.894 4.320 0.005 0.000 0.249 216 K C -1.139 175.498 176.600 0.061 0.000 0.977 216 K CA -0.070 56.225 56.287 0.013 0.000 0.833 216 K CB 1.910 34.412 32.500 0.004 0.000 1.208 216 K HN 1.085 nan 8.250 nan 0.000 0.443 217 S N 0.623 116.363 115.700 0.066 0.000 2.688 217 S HA 0.274 4.747 4.470 0.005 0.000 0.275 217 S C 0.755 175.386 174.600 0.052 0.000 1.175 217 S CA -0.840 57.409 58.200 0.082 0.000 0.818 217 S CB 1.468 64.762 63.200 0.157 0.000 1.157 217 S HN 0.605 nan 8.310 nan 0.000 0.482 218 K N 0.362 120.790 120.400 0.047 0.000 2.209 218 K HA 0.005 4.328 4.320 0.005 0.000 0.204 218 K C 1.628 178.254 176.600 0.042 0.000 1.048 218 K CA 1.376 57.684 56.287 0.034 0.000 0.940 218 K CB -0.810 31.706 32.500 0.027 0.000 0.729 218 K HN 0.660 nan 8.250 nan 0.000 0.451 219 L N 1.242 122.513 121.223 0.079 0.000 2.017 219 L HA -0.135 4.208 4.340 0.005 0.000 0.208 219 L C 2.520 179.415 176.870 0.042 0.000 1.073 219 L CA 1.784 56.682 54.840 0.096 0.000 0.745 219 L CB -0.773 41.411 42.059 0.209 0.000 0.894 219 L HN 0.259 nan 8.230 nan 0.000 0.432 220 T N -0.911 113.650 114.554 0.010 0.000 2.857 220 T HA -0.127 4.226 4.350 0.005 0.000 0.266 220 T C 1.730 176.393 174.700 -0.062 0.000 1.048 220 T CA 1.044 63.090 62.100 -0.091 0.000 1.139 220 T CB -0.027 68.756 68.868 -0.142 0.000 0.874 220 T HN 0.361 nan 8.240 nan 0.000 0.455 221 E N 1.009 121.192 120.200 -0.028 0.000 2.106 221 E HA -0.002 4.351 4.350 0.005 0.000 0.192 221 E C 2.429 179.018 176.600 -0.020 0.000 0.984 221 E CA 0.903 57.290 56.400 -0.023 0.000 0.806 221 E CB -0.121 29.574 29.700 -0.009 0.000 0.750 221 E HN 0.439 nan 8.360 nan 0.000 0.458 222 A N 0.767 123.581 122.820 -0.011 0.000 1.897 222 A HA -0.139 4.184 4.320 0.005 0.000 0.215 222 A C 2.350 179.923 177.584 -0.017 0.000 1.181 222 A CA 1.645 53.678 52.037 -0.006 0.000 0.620 222 A CB -0.781 18.224 19.000 0.008 0.000 0.821 222 A HN 0.162 nan 8.150 nan 0.000 0.443 223 T N 0.515 115.050 114.554 -0.031 0.000 2.720 223 T HA -0.122 4.231 4.350 0.005 0.000 0.268 223 T C 1.794 176.460 174.700 -0.056 0.000 1.037 223 T CA 1.599 63.669 62.100 -0.051 0.000 1.144 223 T CB -0.428 68.393 68.868 -0.079 0.000 0.864 223 T HN 0.412 nan 8.240 nan 0.000 0.444 224 I N 1.284 121.820 120.570 -0.058 0.000 2.179 224 I HA -0.188 3.985 4.170 0.005 0.000 0.242 224 I C 2.942 179.036 176.117 -0.038 0.000 1.088 224 I CA 1.134 62.403 61.300 -0.053 0.000 1.357 224 I CB -0.509 37.459 38.000 -0.054 0.000 1.051 224 I HN 0.198 nan 8.210 nan 0.000 0.409 225 A N 0.054 122.857 122.820 -0.028 0.000 1.883 225 A HA -0.234 4.089 4.320 0.005 0.000 0.217 225 A C 2.483 180.056 177.584 -0.018 0.000 1.186 225 A CA 2.413 54.438 52.037 -0.020 0.000 0.624 225 A CB -0.855 18.138 19.000 -0.013 0.000 0.822 225 A HN 0.395 nan 8.150 nan 0.000 0.444 226 S N -0.611 115.078 115.700 -0.019 0.000 2.368 226 S HA -0.126 4.347 4.470 0.005 0.000 0.225 226 S C 2.065 176.650 174.600 -0.024 0.000 1.030 226 S CA 1.734 59.923 58.200 -0.017 0.000 0.999 226 S CB -0.548 62.643 63.200 -0.015 0.000 0.844 226 S HN 0.724 nan 8.310 nan 0.000 0.459 227 T N 2.404 116.937 114.554 -0.035 0.000 2.652 227 T HA -0.103 4.250 4.350 0.005 0.000 0.267 227 T C 1.776 176.457 174.700 -0.032 0.000 1.039 227 T CA 1.259 63.334 62.100 -0.041 0.000 1.153 227 T CB -0.255 68.581 68.868 -0.053 0.000 0.863 227 T HN 0.412 nan 8.240 nan 0.000 0.428 228 K N 0.445 120.827 120.400 -0.029 0.000 2.147 228 K HA 0.002 4.325 4.320 0.005 0.000 0.205 228 K C 2.191 178.780 176.600 -0.017 0.000 1.049 228 K CA 0.711 56.984 56.287 -0.023 0.000 0.936 228 K CB -0.303 32.184 32.500 -0.022 0.000 0.722 228 K HN 0.138 nan 8.250 nan 0.000 0.446 229 L N 1.246 122.460 121.223 -0.015 0.000 2.005 229 L HA -0.071 4.272 4.340 0.005 0.000 0.207 229 L C 2.236 179.101 176.870 -0.010 0.000 1.072 229 L CA 1.838 56.672 54.840 -0.010 0.000 0.744 229 L CB -0.903 41.152 42.059 -0.007 0.000 0.895 229 L HN 0.108 nan 8.230 nan 0.000 0.433 230 A N -0.837 121.976 122.820 -0.012 0.000 1.927 230 A HA -0.334 3.990 4.320 0.005 0.000 0.220 230 A C 2.192 179.768 177.584 -0.013 0.000 1.185 230 A CA 2.285 54.315 52.037 -0.012 0.000 0.639 230 A CB -0.740 18.250 19.000 -0.016 0.000 0.820 230 A HN 0.720 nan 8.150 nan 0.000 0.451 231 Q N -0.975 118.815 119.800 -0.017 0.000 2.084 231 Q HA -0.164 4.179 4.340 0.005 0.000 0.202 231 Q C 2.036 178.028 176.000 -0.012 0.000 0.978 231 Q CA 1.324 57.117 55.803 -0.016 0.000 0.844 231 Q CB -0.169 28.557 28.738 -0.020 0.000 0.898 231 Q HN 0.650 nan 8.270 nan 0.000 0.426 232 E N 0.818 121.011 120.200 -0.011 0.000 2.077 232 E HA -0.151 4.202 4.350 0.005 0.000 0.193 232 E C 2.131 178.727 176.600 -0.007 0.000 0.989 232 E CA 0.882 57.277 56.400 -0.008 0.000 0.800 232 E CB -0.175 29.521 29.700 -0.008 0.000 0.746 232 E HN 0.393 nan 8.360 nan 0.000 0.452 233 L N -0.033 121.186 121.223 -0.006 0.000 2.131 233 L HA -0.088 4.255 4.340 0.005 0.000 0.210 233 L C 1.176 178.044 176.870 -0.003 0.000 1.092 233 L CA 1.075 55.913 54.840 -0.004 0.000 0.759 233 L CB -0.080 41.978 42.059 -0.002 0.000 0.903 233 L HN -0.042 nan 8.230 nan 0.000 0.435 234 A N -1.353 121.464 122.820 -0.005 0.000 3.266 234 A HA 0.443 4.766 4.320 0.005 0.000 0.310 234 A C -2.028 175.552 177.584 -0.006 0.000 1.066 234 A CA -0.768 51.266 52.037 -0.005 0.000 0.839 234 A CB 0.119 19.117 19.000 -0.003 0.000 1.192 234 A HN -0.083 nan 8.150 nan 0.000 0.496 235 P HA -0.104 nan 4.420 nan 0.000 0.223 235 P C 0.427 177.723 177.300 -0.007 0.000 1.144 235 P CA 1.218 64.314 63.100 -0.008 0.000 0.783 235 P CB 0.326 32.022 31.700 -0.007 0.000 0.771 236 D N -1.155 119.242 120.400 -0.005 0.000 2.339 236 D HA 0.102 4.746 4.640 0.005 0.000 0.217 236 D C 0.857 177.155 176.300 -0.003 0.000 1.050 236 D CA 0.219 54.217 54.000 -0.003 0.000 0.856 236 D CB 0.366 41.165 40.800 -0.001 0.000 0.922 236 D HN 0.247 nan 8.370 nan 0.000 0.518 237 I N 1.385 121.952 120.570 -0.005 0.000 2.428 237 I HA 0.220 4.393 4.170 0.005 0.000 0.289 237 I C 0.601 176.709 176.117 -0.014 0.000 1.019 237 I CA -0.877 60.418 61.300 -0.007 0.000 1.351 237 I CB 1.390 39.386 38.000 -0.007 0.000 1.412 237 I HN -0.182 nan 8.210 nan 0.000 0.513 238 A N 8.461 131.271 122.820 -0.017 0.000 2.438 238 A HA 0.555 4.878 4.320 0.005 0.000 0.280 238 A C -0.258 177.305 177.584 -0.036 0.000 1.160 238 A CA 0.213 52.236 52.037 -0.025 0.000 0.821 238 A CB -0.476 18.509 19.000 -0.025 0.000 1.101 238 A HN 0.657 nan 8.150 nan 0.000 0.515 239 I N 2.348 122.897 120.570 -0.036 0.000 2.571 239 I HA 0.372 4.545 4.170 0.005 0.000 0.289 239 I C -1.201 174.888 176.117 -0.046 0.000 1.115 239 I CA -0.558 60.716 61.300 -0.043 0.000 1.045 239 I CB 2.488 40.465 38.000 -0.037 0.000 1.238 239 I HN 0.556 nan 8.210 nan 0.000 0.424 240 D N 3.255 123.621 120.400 -0.057 0.000 2.661 240 D HA 0.859 5.502 4.640 0.005 0.000 0.228 240 D C -0.749 175.502 176.300 -0.081 0.000 1.183 240 D CA -0.088 53.875 54.000 -0.063 0.000 0.844 240 D CB 2.902 43.666 40.800 -0.059 0.000 1.555 240 D HN 0.804 nan 8.370 nan 0.000 0.453 241 G N 0.642 109.392 108.800 -0.083 0.000 2.368 241 G HA2 0.426 4.389 3.960 0.005 0.000 0.293 241 G HA3 0.426 4.389 3.960 0.005 0.000 0.293 241 G C -1.300 173.544 174.900 -0.094 0.000 1.467 241 G CA -0.772 44.267 45.100 -0.102 0.000 0.804 241 G HN 0.427 nan 8.290 nan 0.000 0.535 242 E N 0.330 120.464 120.200 -0.111 0.000 2.331 242 E HA 0.576 4.929 4.350 0.005 0.000 0.272 242 E C -0.951 175.556 176.600 -0.154 0.000 1.036 242 E CA -0.390 55.925 56.400 -0.142 0.000 0.864 242 E CB 1.639 31.240 29.700 -0.165 0.000 1.035 242 E HN 0.447 nan 8.360 nan 0.000 0.408 243 L N 2.008 123.125 121.223 -0.176 0.000 2.436 243 L HA 0.317 4.660 4.340 0.005 0.000 0.268 243 L C 0.407 177.149 176.870 -0.212 0.000 0.974 243 L CA -0.923 53.810 54.840 -0.179 0.000 0.826 243 L CB 2.137 44.091 42.059 -0.175 0.000 1.291 243 L HN 0.501 nan 8.230 nan 0.000 0.406 244 Q N 0.499 120.190 119.800 -0.182 0.000 2.471 244 Q HA 0.136 4.479 4.340 0.005 0.000 0.223 244 Q C 0.991 176.850 176.000 -0.236 0.000 1.045 244 Q CA -0.410 55.285 55.803 -0.179 0.000 0.956 244 Q CB 1.699 30.368 28.738 -0.115 0.000 1.249 244 Q HN 0.468 nan 8.270 nan 0.000 0.549 245 V N 1.413 121.170 119.914 -0.262 0.000 2.392 245 V HA -0.288 3.835 4.120 0.005 0.000 0.249 245 V C 1.636 177.614 176.094 -0.193 0.000 1.059 245 V CA 2.274 64.374 62.300 -0.333 0.000 1.051 245 V CB -0.749 30.899 31.823 -0.291 0.000 0.658 245 V HN 0.876 nan 8.190 nan 0.000 0.455 246 D N 1.235 121.561 120.400 -0.124 0.000 2.117 246 D HA -0.122 4.521 4.640 0.005 0.000 0.198 246 D C 2.085 178.320 176.300 -0.109 0.000 0.982 246 D CA 1.575 55.521 54.000 -0.091 0.000 0.828 246 D CB -0.674 40.097 40.800 -0.048 0.000 0.967 246 D HN 0.391 nan 8.370 nan 0.000 0.464 247 A N 1.259 124.016 122.820 -0.107 0.000 1.940 247 A HA 0.052 4.375 4.320 0.005 0.000 0.219 247 A C 2.451 179.971 177.584 -0.107 0.000 1.176 247 A CA 2.539 54.516 52.037 -0.099 0.000 0.631 247 A CB -0.991 17.950 19.000 -0.098 0.000 0.814 247 A HN 0.368 nan 8.150 nan 0.000 0.446 248 A N 0.210 122.949 122.820 -0.135 0.000 1.902 248 A HA -0.047 4.277 4.320 0.005 0.000 0.217 248 A C 2.042 179.607 177.584 -0.032 0.000 1.181 248 A CA 1.762 53.741 52.037 -0.097 0.000 0.623 248 A CB -0.527 18.357 19.000 -0.193 0.000 0.818 248 A HN 1.141 nan 8.150 nan 0.000 0.443 249 I N -4.346 116.171 120.570 -0.089 0.000 4.403 249 I HA 0.324 4.497 4.170 0.005 0.000 0.331 249 I C -0.625 175.145 176.117 -0.579 0.000 1.327 249 I CA -0.114 61.061 61.300 -0.209 0.000 1.175 249 I CB 0.831 38.782 38.000 -0.082 0.000 1.165 249 I HN -0.109 nan 8.210 nan 0.000 0.413 250 V N 4.007 123.695 119.914 -0.376 0.000 2.333 250 V HA 0.323 4.446 4.120 0.005 0.000 0.274 250 V C -1.482 174.539 176.094 -0.122 0.000 1.028 250 V CA -1.073 61.042 62.300 -0.309 0.000 0.851 250 V CB 0.938 32.687 31.823 -0.122 0.000 1.000 250 V HN -0.005 nan 8.190 nan 0.000 0.456 251 P HA -0.184 nan 4.420 nan 0.000 0.216 251 P C 1.691 178.992 177.300 0.001 0.000 1.153 251 P CA 1.033 64.129 63.100 -0.007 0.000 0.858 251 P CB 0.336 32.061 31.700 0.040 0.000 0.789 252 K N -0.076 120.336 120.400 0.019 0.000 2.057 252 K HA -0.105 4.218 4.320 0.005 0.000 0.207 252 K C 1.739 178.340 176.600 0.001 0.000 1.049 252 K CA 1.481 57.778 56.287 0.017 0.000 0.931 252 K CB -1.141 31.378 32.500 0.033 0.000 0.714 252 K HN -0.100 nan 8.250 nan 0.000 0.440 253 V N 0.982 120.890 119.914 -0.010 0.000 2.358 253 V HA -0.177 3.946 4.120 0.005 0.000 0.246 253 V C 2.381 178.456 176.094 -0.032 0.000 1.047 253 V CA 1.791 64.078 62.300 -0.021 0.000 1.035 253 V CB -0.937 30.867 31.823 -0.031 0.000 0.658 253 V HN 0.496 nan 8.190 nan 0.000 0.452 254 A N 0.269 123.065 122.820 -0.040 0.000 1.940 254 A HA -0.177 4.146 4.320 0.005 0.000 0.219 254 A C 2.420 179.987 177.584 -0.029 0.000 1.176 254 A CA 2.224 54.237 52.037 -0.041 0.000 0.631 254 A CB -0.731 18.243 19.000 -0.043 0.000 0.814 254 A HN 0.585 nan 8.150 nan 0.000 0.446 255 A N 0.039 122.847 122.820 -0.019 0.000 1.930 255 A HA -0.052 4.271 4.320 0.005 0.000 0.217 255 A C 2.462 180.038 177.584 -0.014 0.000 1.175 255 A CA 2.236 54.266 52.037 -0.013 0.000 0.627 255 A CB -0.737 18.261 19.000 -0.004 0.000 0.815 255 A HN 0.859 nan 8.150 nan 0.000 0.443 256 S N -0.565 115.126 115.700 -0.015 0.000 2.439 256 S HA 0.040 4.514 4.470 0.005 0.000 0.224 256 S C 1.773 176.360 174.600 -0.021 0.000 1.029 256 S CA 0.940 59.131 58.200 -0.015 0.000 0.946 256 S CB -0.111 63.083 63.200 -0.011 0.000 0.797 256 S HN 0.581 nan 8.310 nan 0.000 0.504 257 K N 1.317 121.700 120.400 -0.028 0.000 2.166 257 K HA 0.339 4.662 4.320 0.005 0.000 0.201 257 K C 0.631 177.206 176.600 -0.042 0.000 1.052 257 K CA 0.840 57.105 56.287 -0.037 0.000 0.969 257 K CB 0.149 32.622 32.500 -0.045 0.000 0.761 257 K HN 0.377 nan 8.250 nan 0.000 0.459 258 A N 2.388 125.184 122.820 -0.041 0.000 3.234 258 A HA 0.251 4.575 4.320 0.005 0.000 0.247 258 A C -2.691 174.873 177.584 -0.034 0.000 0.938 258 A CA -1.111 50.900 52.037 -0.043 0.000 1.039 258 A CB 0.094 19.062 19.000 -0.054 0.000 1.197 258 A HN -0.064 nan 8.150 nan 0.000 0.498 259 P HA 0.256 nan 4.420 nan 0.000 0.268 259 P C 1.006 178.294 177.300 -0.021 0.000 1.204 259 P CA 1.905 64.993 63.100 -0.021 0.000 0.768 259 P CB 0.914 32.604 31.700 -0.017 0.000 0.842 260 G N 1.318 110.107 108.800 -0.018 0.000 2.159 260 G HA2 -0.249 3.715 3.960 0.005 0.000 0.256 260 G HA3 -0.249 3.715 3.960 0.005 0.000 0.256 260 G C 0.348 175.236 174.900 -0.020 0.000 0.977 260 G CA 0.282 45.372 45.100 -0.017 0.000 0.652 260 G HN 0.841 nan 8.290 nan 0.000 0.531 261 S N 0.982 116.667 115.700 -0.025 0.000 2.565 261 S HA 0.549 5.022 4.470 0.005 0.000 0.276 261 S C -0.162 174.423 174.600 -0.025 0.000 1.326 261 S CA -0.403 57.779 58.200 -0.030 0.000 1.045 261 S CB 1.368 64.545 63.200 -0.039 0.000 0.918 261 S HN 0.166 nan 8.310 nan 0.000 0.505 262 P HA 0.107 nan 4.420 nan 0.000 0.245 262 P C 0.694 177.979 177.300 -0.024 0.000 1.212 262 P CA 0.254 63.341 63.100 -0.021 0.000 0.774 262 P CB 0.216 31.903 31.700 -0.021 0.000 0.999 263 V N -0.806 119.090 119.914 -0.030 0.000 3.159 263 V HA 0.268 4.391 4.120 0.005 0.000 0.234 263 V C 1.173 177.249 176.094 -0.030 0.000 1.313 263 V CA 0.426 62.707 62.300 -0.032 0.000 1.271 263 V CB -0.338 31.459 31.823 -0.042 0.000 1.053 263 V HN 0.030 nan 8.190 nan 0.000 0.476 264 A N 0.531 123.327 122.820 -0.039 0.000 2.540 264 A HA 0.435 4.758 4.320 0.005 0.000 0.239 264 A C 1.615 179.176 177.584 -0.038 0.000 1.061 264 A CA 1.064 53.073 52.037 -0.047 0.000 0.758 264 A CB -0.585 18.383 19.000 -0.054 0.000 0.991 264 A HN 1.580 nan 8.150 nan 0.000 0.502 265 G N 1.441 110.212 108.800 -0.049 0.000 2.253 265 G HA2 -0.267 3.696 3.960 0.005 0.000 0.251 265 G HA3 -0.267 3.696 3.960 0.005 0.000 0.251 265 G C 0.349 175.233 174.900 -0.028 0.000 0.998 265 G CA 0.841 45.910 45.100 -0.051 0.000 0.621 265 G HN 1.268 nan 8.290 nan 0.000 0.524 266 K N 0.142 120.538 120.400 -0.006 0.000 2.860 266 K HA 0.760 5.083 4.320 0.005 0.000 0.204 266 K C 0.389 177.001 176.600 0.020 0.000 1.127 266 K CA 0.408 56.705 56.287 0.016 0.000 1.050 266 K CB 0.689 33.197 32.500 0.013 0.000 0.745 266 K HN 0.952 nan 8.250 nan 0.000 0.459 267 A N 1.889 124.743 122.820 0.057 0.000 2.520 267 A HA 0.220 4.543 4.320 0.005 0.000 0.245 267 A C 0.360 178.012 177.584 0.113 0.000 1.072 267 A CA -0.042 52.052 52.037 0.096 0.000 0.761 267 A CB -0.044 19.079 19.000 0.205 0.000 1.004 267 A HN 0.561 nan 8.150 nan 0.000 0.499 268 N N 0.639 119.283 118.700 -0.093 0.000 2.171 268 N HA 0.198 4.942 4.740 0.005 0.000 0.212 268 N C -0.768 174.550 175.510 -0.321 0.000 1.184 268 N CA 0.035 52.918 53.050 -0.279 0.000 0.888 268 N CB 0.593 38.801 38.487 -0.465 0.000 1.038 268 N HN 0.228 nan 8.380 nan 0.000 0.517 269 V N 1.647 121.438 119.914 -0.205 0.000 2.525 269 V HA 0.443 4.566 4.120 0.005 0.000 0.299 269 V C -1.400 174.771 176.094 0.128 0.000 1.034 269 V CA -0.748 61.486 62.300 -0.110 0.000 0.863 269 V CB 1.422 33.111 31.823 -0.224 0.000 0.999 269 V HN -0.042 nan 8.190 nan 0.000 0.423 270 F N 5.223 125.081 119.950 -0.153 0.000 2.411 270 F HA 0.604 5.134 4.527 0.005 0.000 0.352 270 F C 0.015 175.485 175.800 -0.549 0.000 1.123 270 F CA -1.749 55.946 58.000 -0.509 0.000 1.044 270 F CB 1.577 40.008 39.000 -0.948 0.000 1.135 270 F HN 0.170 nan 8.300 nan 0.000 0.461 271 I N 4.934 125.258 120.570 -0.410 0.000 2.362 271 I HA 0.294 4.467 4.170 0.005 0.000 0.289 271 I C -0.445 175.411 176.117 -0.434 0.000 0.994 271 I CA -0.935 60.200 61.300 -0.275 0.000 1.158 271 I CB 0.809 38.741 38.000 -0.112 0.000 1.315 271 I HN 0.275 nan 8.210 nan 0.000 0.451 272 F N 6.946 126.904 119.950 0.014 0.000 2.399 272 F HA 0.383 4.913 4.527 0.005 0.000 0.334 272 F C -1.111 174.694 175.800 0.008 0.000 1.097 272 F CA -1.446 56.551 58.000 -0.005 0.000 1.076 272 F CB 0.637 39.652 39.000 0.025 0.000 1.162 272 F HN 0.334 nan 8.300 nan 0.000 0.495 273 P HA -0.112 nan 4.420 nan 0.000 0.215 273 P C -0.885 176.483 177.300 0.114 0.000 1.153 273 P CA 1.603 64.766 63.100 0.106 0.000 0.853 273 P CB 0.039 31.797 31.700 0.097 0.000 0.788 274 D N -4.683 115.800 120.400 0.140 0.000 2.768 274 D HA 0.115 4.759 4.640 0.005 0.000 0.327 274 D C 0.122 176.479 176.300 0.096 0.000 1.302 274 D CA -0.760 53.303 54.000 0.105 0.000 0.897 274 D CB -0.206 40.636 40.800 0.069 0.000 1.420 274 D HN -0.255 nan 8.370 nan 0.000 0.494 275 L N 0.398 121.660 121.223 0.065 0.000 2.313 275 L HA 0.212 4.555 4.340 0.005 0.000 0.214 275 L C 1.277 178.145 176.870 -0.004 0.000 1.119 275 L CA 1.338 56.204 54.840 0.042 0.000 0.809 275 L CB -1.186 40.907 42.059 0.057 0.000 0.933 275 L HN 0.412 nan 8.230 nan 0.000 0.449 276 N N -0.461 118.238 118.700 -0.001 0.000 2.018 276 N HA -0.217 4.526 4.740 0.005 0.000 0.196 276 N C 1.903 177.372 175.510 -0.067 0.000 1.043 276 N CA 2.076 55.111 53.050 -0.025 0.000 0.856 276 N CB -0.782 37.700 38.487 -0.009 0.000 1.042 276 N HN 0.413 nan 8.380 nan 0.000 0.423 277 C N 0.084 119.354 119.300 -0.050 0.000 2.432 277 C HA -0.026 4.437 4.460 0.005 0.000 0.277 277 C C 2.757 177.478 174.990 -0.450 0.000 1.249 277 C CA 0.730 59.694 59.018 -0.091 0.000 1.725 277 C CB -1.497 26.314 27.740 0.118 0.000 2.028 277 C HN 0.551 nan 8.230 nan 0.000 0.477 278 G N 0.105 108.594 108.800 -0.517 0.000 2.418 278 G HA2 -0.264 3.699 3.960 0.005 0.000 0.217 278 G HA3 -0.264 3.699 3.960 0.005 0.000 0.217 278 G C 1.582 176.200 174.900 -0.470 0.000 1.158 278 G CA 1.035 45.560 45.100 -0.957 0.000 0.771 278 G HN 0.647 nan 8.290 nan 0.000 0.545 279 N N 0.278 118.864 118.700 -0.190 0.000 2.173 279 N HA 0.014 4.757 4.740 0.005 0.000 0.184 279 N C 2.387 177.787 175.510 -0.183 0.000 1.025 279 N CA 0.537 53.557 53.050 -0.050 0.000 0.852 279 N CB -0.028 38.458 38.487 -0.003 0.000 0.998 279 N HN 0.303 nan 8.380 nan 0.000 0.427 280 I N 1.574 122.034 120.570 -0.183 0.000 2.208 280 I HA -0.280 3.894 4.170 0.005 0.000 0.245 280 I C 2.524 178.537 176.117 -0.172 0.000 1.097 280 I CA 1.157 62.352 61.300 -0.174 0.000 1.363 280 I CB -0.332 37.598 38.000 -0.118 0.000 1.051 280 I HN 0.157 nan 8.210 nan 0.000 0.413 281 A N 0.799 123.513 122.820 -0.177 0.000 1.851 281 A HA -0.302 4.021 4.320 0.005 0.000 0.216 281 A C 2.307 179.984 177.584 0.155 0.000 1.195 281 A CA 2.085 54.109 52.037 -0.021 0.000 0.622 281 A CB -1.292 17.616 19.000 -0.152 0.000 0.831 281 A HN 0.585 nan 8.150 nan 0.000 0.444 282 Y N 0.701 121.021 120.300 0.033 0.000 2.114 282 Y HA -0.228 4.325 4.550 0.005 0.000 0.282 282 Y C 1.980 177.743 175.900 -0.228 0.000 1.165 282 Y CA 2.210 60.209 58.100 -0.168 0.000 1.148 282 Y CB -0.378 37.788 38.460 -0.491 0.000 0.972 282 Y HN 0.134 nan 8.280 nan 0.000 0.504 283 K N 0.682 120.509 120.400 -0.954 0.000 2.097 283 K HA -0.113 4.211 4.320 0.005 0.000 0.206 283 K C 2.283 178.667 176.600 -0.360 0.000 1.049 283 K CA 1.729 57.527 56.287 -0.816 0.000 0.933 283 K CB -0.512 31.598 32.500 -0.650 0.000 0.717 283 K HN 0.504 nan 8.250 nan 0.000 0.442 284 I N 0.919 121.362 120.570 -0.212 0.000 2.252 284 I HA -0.237 3.936 4.170 0.005 0.000 0.245 284 I C 2.468 178.554 176.117 -0.051 0.000 1.102 284 I CA 0.937 62.178 61.300 -0.097 0.000 1.385 284 I CB -0.361 37.613 38.000 -0.044 0.000 1.064 284 I HN 0.046 nan 8.210 nan 0.000 0.414 285 A N 0.105 122.920 122.820 -0.009 0.000 1.892 285 A HA -0.330 3.993 4.320 0.005 0.000 0.218 285 A C 2.312 179.875 177.584 -0.036 0.000 1.188 285 A CA 2.248 54.295 52.037 0.017 0.000 0.631 285 A CB -0.796 18.225 19.000 0.035 0.000 0.822 285 A HN 0.543 nan 8.150 nan 0.000 0.447 286 Q N -1.527 118.218 119.800 -0.092 0.000 2.049 286 Q HA -0.147 4.196 4.340 0.005 0.000 0.198 286 Q C 2.207 178.162 176.000 -0.075 0.000 0.971 286 Q CA 1.083 56.838 55.803 -0.081 0.000 0.833 286 Q CB -0.016 28.663 28.738 -0.099 0.000 0.896 286 Q HN 0.486 nan 8.270 nan 0.000 0.434 287 R N -0.218 120.221 120.500 -0.102 0.000 2.112 287 R HA 0.115 4.458 4.340 0.005 0.000 0.216 287 R C 2.171 178.440 176.300 -0.052 0.000 1.080 287 R CA 0.640 56.691 56.100 -0.082 0.000 0.996 287 R CB -0.152 30.082 30.300 -0.109 0.000 0.902 287 R HN 0.323 nan 8.270 nan 0.000 0.449 288 L N -0.441 120.755 121.223 -0.045 0.000 2.357 288 L HA 0.251 4.594 4.340 0.005 0.000 0.211 288 L C 1.902 178.770 176.870 -0.003 0.000 1.075 288 L CA 0.549 55.376 54.840 -0.022 0.000 0.830 288 L CB -0.100 41.947 42.059 -0.019 0.000 0.996 288 L HN 0.011 nan 8.230 nan 0.000 0.467 289 A N -0.622 122.200 122.820 0.004 0.000 2.275 289 A HA 0.059 4.383 4.320 0.005 0.000 0.212 289 A C 1.072 178.668 177.584 0.020 0.000 1.201 289 A CA 0.016 52.068 52.037 0.025 0.000 0.843 289 A CB -0.122 18.909 19.000 0.052 0.000 0.873 289 A HN 0.338 nan 8.150 nan 0.000 0.492 290 K N -2.180 118.222 120.400 0.003 0.000 3.341 290 K HA -0.193 4.130 4.320 0.005 0.000 0.305 290 K C 0.374 176.976 176.600 0.003 0.000 1.270 290 K CA 0.392 56.680 56.287 0.001 0.000 0.897 290 K CB -2.461 30.045 32.500 0.009 0.000 1.264 290 K HN 0.760 nan 8.250 nan 0.000 0.468 291 A N 1.741 124.562 122.820 0.002 0.000 2.407 291 A HA 0.274 4.597 4.320 0.005 0.000 0.248 291 A C 0.187 177.752 177.584 -0.030 0.000 1.082 291 A CA -0.088 51.953 52.037 0.005 0.000 0.785 291 A CB 0.530 19.535 19.000 0.008 0.000 1.020 291 A HN 0.263 nan 8.150 nan 0.000 0.489 292 E N 0.932 121.109 120.200 -0.038 0.000 2.229 292 E HA 0.524 4.877 4.350 0.005 0.000 0.283 292 E C -0.251 176.216 176.600 -0.220 0.000 1.030 292 E CA 0.229 56.542 56.400 -0.145 0.000 0.836 292 E CB 0.933 30.566 29.700 -0.111 0.000 1.068 292 E HN 0.777 nan 8.360 nan 0.000 0.401 293 A N 4.894 127.544 122.820 -0.285 0.000 2.318 293 A HA 0.564 4.887 4.320 0.005 0.000 0.324 293 A C -1.567 175.833 177.584 -0.307 0.000 1.170 293 A CA -0.588 51.365 52.037 -0.140 0.000 0.810 293 A CB 0.437 19.482 19.000 0.075 0.000 1.198 293 A HN 0.648 nan 8.150 nan 0.000 0.484 294 Y N 1.363 121.716 120.300 0.088 0.000 2.328 294 Y HA 0.651 5.204 4.550 0.005 0.000 0.336 294 Y C 0.862 176.613 175.900 -0.247 0.000 0.960 294 Y CA 0.413 58.509 58.100 -0.007 0.000 1.134 294 Y CB 2.228 40.697 38.460 0.014 0.000 1.166 294 Y HN 1.245 nan 8.280 nan 0.000 0.464 295 G N 2.869 111.465 108.800 -0.340 0.000 2.359 295 G HA2 0.242 4.205 3.960 0.005 0.000 0.293 295 G HA3 0.242 4.205 3.960 0.005 0.000 0.293 295 G C -3.387 170.961 174.900 -0.921 0.000 1.300 295 G CA -1.320 43.135 45.100 -1.075 0.000 0.888 295 G HN 0.264 nan 8.290 nan 0.000 0.541 296 P HA 0.595 nan 4.420 nan 0.000 0.275 296 P C -0.402 176.453 177.300 -0.742 0.000 1.227 296 P CA -0.176 62.240 63.100 -1.139 0.000 0.781 296 P CB 0.807 32.191 31.700 -0.526 0.000 0.906 297 I N 1.199 121.215 120.570 -0.923 0.000 2.530 297 I HA 0.310 4.483 4.170 0.005 0.000 0.297 297 I C 0.282 176.007 176.117 -0.654 0.000 1.011 297 I CA -0.527 60.289 61.300 -0.807 0.000 1.107 297 I CB 2.028 39.374 38.000 -1.090 0.000 1.285 297 I HN 0.157 nan 8.210 nan 0.000 0.436 298 T N 5.210 119.620 114.554 -0.240 0.000 2.837 298 T HA 0.398 4.751 4.350 0.005 0.000 0.285 298 T C -0.412 174.400 174.700 0.186 0.000 0.984 298 T CA -0.652 61.431 62.100 -0.028 0.000 1.049 298 T CB 1.165 70.020 68.868 -0.020 0.000 0.947 298 T HN 0.633 nan 8.240 nan 0.000 0.472 299 Q N 1.019 120.985 119.800 0.277 0.000 2.496 299 Q HA 0.683 5.026 4.340 0.005 0.000 0.286 299 Q C 0.564 176.646 176.000 0.136 0.000 1.103 299 Q CA -1.038 54.918 55.803 0.255 0.000 0.813 299 Q CB 1.616 30.523 28.738 0.282 0.000 1.444 299 Q HN 0.776 nan 8.270 nan 0.000 0.443 300 G N -0.024 108.830 108.800 0.089 0.000 2.195 300 G HA2 -0.217 3.746 3.960 0.005 0.000 0.246 300 G HA3 -0.217 3.746 3.960 0.005 0.000 0.246 300 G C -0.074 174.851 174.900 0.042 0.000 0.984 300 G CA 0.114 45.250 45.100 0.059 0.000 0.633 300 G HN 0.440 nan 8.290 nan 0.000 0.525 301 L N 0.360 121.608 121.223 0.042 0.000 2.453 301 L HA 0.552 4.895 4.340 0.005 0.000 0.261 301 L C 2.130 179.010 176.870 0.017 0.000 1.179 301 L CA -0.033 54.821 54.840 0.024 0.000 0.813 301 L CB 0.881 42.952 42.059 0.020 0.000 1.110 301 L HN 0.175 nan 8.230 nan 0.000 0.466 302 A N 1.838 124.662 122.820 0.006 0.000 2.070 302 A HA -0.023 4.300 4.320 0.005 0.000 0.220 302 A C 0.708 178.292 177.584 -0.001 0.000 1.159 302 A CA 1.299 53.336 52.037 0.000 0.000 0.656 302 A CB -0.111 18.885 19.000 -0.007 0.000 0.800 302 A HN 0.623 nan 8.150 nan 0.000 0.453 303 K N -0.624 119.775 120.400 -0.002 0.000 2.502 303 K HA 0.380 4.703 4.320 0.005 0.000 0.257 303 K C -3.346 173.257 176.600 0.004 0.000 0.938 303 K CA -2.132 54.153 56.287 -0.002 0.000 0.819 303 K CB 2.092 34.584 32.500 -0.013 0.000 1.333 303 K HN -0.118 nan 8.250 nan 0.000 0.434 304 P HA 0.225 nan 4.420 nan 0.000 0.274 304 P C -0.448 176.856 177.300 0.006 0.000 1.291 304 P CA -0.235 62.876 63.100 0.019 0.000 0.815 304 P CB 0.219 31.935 31.700 0.027 0.000 0.897 305 I N 3.902 124.473 120.570 0.002 0.000 2.378 305 I HA 0.385 4.558 4.170 0.005 0.000 0.291 305 I C 0.319 176.428 176.117 -0.013 0.000 0.992 305 I CA -0.501 60.794 61.300 -0.009 0.000 1.154 305 I CB 1.349 39.337 38.000 -0.019 0.000 1.315 305 I HN 0.261 nan 8.210 nan 0.000 0.448 306 N N 3.642 122.332 118.700 -0.017 0.000 2.225 306 N HA 0.302 5.046 4.740 0.005 0.000 0.298 306 N C -1.322 174.170 175.510 -0.029 0.000 1.076 306 N CA -0.519 52.511 53.050 -0.033 0.000 0.792 306 N CB 2.758 41.222 38.487 -0.038 0.000 1.498 306 N HN 0.561 nan 8.380 nan 0.000 0.474 307 D N 1.344 121.716 120.400 -0.046 0.000 2.308 307 D HA 0.444 5.087 4.640 0.005 0.000 0.242 307 D C 0.168 176.444 176.300 -0.040 0.000 1.059 307 D CA -0.423 53.558 54.000 -0.032 0.000 0.830 307 D CB 1.167 41.944 40.800 -0.038 0.000 1.161 307 D HN 0.289 nan 8.370 nan 0.000 0.494 308 L N 2.013 123.228 121.223 -0.014 0.000 2.822 308 L HA 0.578 4.921 4.340 0.005 0.000 0.153 308 L C 0.453 177.318 176.870 -0.010 0.000 1.695 308 L CA -0.479 54.354 54.840 -0.012 0.000 2.336 308 L CB -0.055 42.008 42.059 0.008 0.000 2.854 308 L HN 0.618 nan 8.230 nan 0.000 0.610 309 S N -2.356 113.348 115.700 0.006 0.000 2.565 309 S HA 0.296 4.770 4.470 0.005 0.000 0.274 309 S C 0.179 174.792 174.600 0.022 0.000 1.144 309 S CA -0.845 57.361 58.200 0.011 0.000 0.849 309 S CB 1.425 64.632 63.200 0.012 0.000 1.103 309 S HN 0.479 nan 8.310 nan 0.000 0.455 310 R N 1.175 121.689 120.500 0.023 0.000 2.234 310 R HA -0.216 4.127 4.340 0.005 0.000 0.262 310 R C 1.668 177.983 176.300 0.025 0.000 1.150 310 R CA 2.525 58.641 56.100 0.026 0.000 0.981 310 R CB -0.888 29.426 30.300 0.023 0.000 0.899 310 R HN 0.884 nan 8.270 nan 0.000 0.458 311 G N -1.592 107.223 108.800 0.024 0.000 3.277 311 G HA2 0.064 4.028 3.960 0.005 0.000 0.243 311 G HA3 0.064 4.028 3.960 0.005 0.000 0.243 311 G C 0.088 175.002 174.900 0.023 0.000 1.107 311 G CA -0.419 44.695 45.100 0.023 0.000 0.771 311 G HN 0.238 nan 8.290 nan 0.000 0.544 312 C N 2.164 121.479 119.300 0.024 0.000 2.597 312 C HA 0.408 4.871 4.460 0.005 0.000 0.412 312 C C 1.541 176.546 174.990 0.024 0.000 1.348 312 C CA -0.249 58.785 59.018 0.025 0.000 1.769 312 C CB -0.129 27.626 27.740 0.024 0.000 2.641 312 C HN 0.559 nan 8.230 nan 0.000 0.612 313 S N 2.045 117.760 115.700 0.025 0.000 2.693 313 S HA 0.255 4.728 4.470 0.005 0.000 0.276 313 S C 1.063 175.676 174.600 0.022 0.000 1.192 313 S CA 0.038 58.251 58.200 0.023 0.000 0.994 313 S CB 0.943 64.157 63.200 0.023 0.000 1.012 313 S HN 0.806 nan 8.310 nan 0.000 0.550 314 D N 0.584 120.995 120.400 0.019 0.000 2.182 314 D HA -0.196 4.447 4.640 0.005 0.000 0.201 314 D C 1.257 177.567 176.300 0.017 0.000 0.986 314 D CA 1.236 55.245 54.000 0.016 0.000 0.847 314 D CB -0.354 40.454 40.800 0.013 0.000 0.942 314 D HN 0.629 nan 8.370 nan 0.000 0.467 315 E N 0.689 120.901 120.200 0.020 0.000 2.072 315 E HA -0.106 4.248 4.350 0.005 0.000 0.190 315 E C 1.688 178.307 176.600 0.031 0.000 0.982 315 E CA 0.814 57.227 56.400 0.022 0.000 0.803 315 E CB -0.258 29.457 29.700 0.025 0.000 0.755 315 E HN 0.415 nan 8.360 nan 0.000 0.453 316 D N 0.855 121.277 120.400 0.037 0.000 2.149 316 D HA -0.123 4.520 4.640 0.005 0.000 0.198 316 D C 2.115 178.437 176.300 0.037 0.000 0.990 316 D CA 0.754 54.782 54.000 0.048 0.000 0.839 316 D CB -0.195 40.632 40.800 0.044 0.000 0.948 316 D HN 0.232 nan 8.370 nan 0.000 0.460 317 I N 0.285 120.870 120.570 0.025 0.000 2.286 317 I HA -0.190 3.983 4.170 0.005 0.000 0.245 317 I C 2.453 178.577 176.117 0.011 0.000 1.104 317 I CA 0.363 61.673 61.300 0.018 0.000 1.397 317 I CB -0.204 37.806 38.000 0.016 0.000 1.072 317 I HN -0.134 nan 8.210 nan 0.000 0.417 318 V N 1.464 121.384 119.914 0.010 0.000 2.250 318 V HA -0.327 3.796 4.120 0.005 0.000 0.250 318 V C 2.619 178.710 176.094 -0.005 0.000 1.060 318 V CA 2.494 64.795 62.300 0.001 0.000 1.030 318 V CB -1.513 30.311 31.823 0.001 0.000 0.643 318 V HN 0.611 nan 8.190 nan 0.000 0.445 319 G N -1.110 107.693 108.800 0.004 0.000 2.450 319 G HA2 -0.181 3.782 3.960 0.005 0.000 0.220 319 G HA3 -0.181 3.782 3.960 0.005 0.000 0.220 319 G C 1.685 176.580 174.900 -0.009 0.000 1.130 319 G CA 1.093 46.190 45.100 -0.005 0.000 0.760 319 G HN 0.663 nan 8.290 nan 0.000 0.557 320 A N 0.041 122.865 122.820 0.007 0.000 1.898 320 A HA 0.207 4.530 4.320 0.005 0.000 0.214 320 A C 2.568 180.148 177.584 -0.007 0.000 1.183 320 A CA 1.411 53.450 52.037 0.004 0.000 0.622 320 A CB -0.529 18.473 19.000 0.005 0.000 0.824 320 A HN 0.205 nan 8.150 nan 0.000 0.444 321 V N 0.222 120.131 119.914 -0.008 0.000 2.250 321 V HA -0.353 3.771 4.120 0.005 0.000 0.250 321 V C 3.085 179.165 176.094 -0.023 0.000 1.060 321 V CA 2.281 64.574 62.300 -0.012 0.000 1.030 321 V CB -1.288 30.529 31.823 -0.011 0.000 0.643 321 V HN 0.622 nan 8.190 nan 0.000 0.445 322 A N -0.343 122.456 122.820 -0.036 0.000 1.883 322 A HA -0.204 4.119 4.320 0.005 0.000 0.217 322 A C 2.179 179.722 177.584 -0.069 0.000 1.186 322 A CA 2.107 54.108 52.037 -0.060 0.000 0.624 322 A CB -0.613 18.337 19.000 -0.084 0.000 0.822 322 A HN 0.514 nan 8.150 nan 0.000 0.444 323 I N -0.190 120.342 120.570 -0.062 0.000 2.194 323 I HA -0.280 3.893 4.170 0.005 0.000 0.246 323 I C 2.442 178.560 176.117 0.002 0.000 1.093 323 I CA 1.965 63.246 61.300 -0.033 0.000 1.355 323 I CB -0.718 37.294 38.000 0.020 0.000 1.046 323 I HN 0.294 nan 8.210 nan 0.000 0.413 324 T N -0.312 114.242 114.554 0.000 0.000 2.951 324 T HA -0.128 4.225 4.350 0.005 0.000 0.268 324 T C 1.979 176.679 174.700 -0.000 0.000 1.073 324 T CA 1.055 63.160 62.100 0.009 0.000 1.134 324 T CB -0.356 68.513 68.868 0.003 0.000 0.884 324 T HN 0.421 nan 8.240 nan 0.000 0.479 325 C N 0.995 120.286 119.300 -0.015 0.000 2.453 325 C HA 0.010 4.473 4.460 0.005 0.000 0.277 325 C C 2.845 177.822 174.990 -0.023 0.000 1.262 325 C CA 0.121 59.127 59.018 -0.020 0.000 1.718 325 C CB -1.091 26.631 27.740 -0.030 0.000 2.031 325 C HN 0.362 nan 8.230 nan 0.000 0.480 326 V N 0.599 120.493 119.914 -0.033 0.000 2.343 326 V HA -0.271 3.852 4.120 0.005 0.000 0.247 326 V C 2.444 178.532 176.094 -0.011 0.000 1.051 326 V CA 1.841 64.120 62.300 -0.036 0.000 1.036 326 V CB -0.927 30.857 31.823 -0.065 0.000 0.654 326 V HN 0.611 nan 8.190 nan 0.000 0.451 327 Q N -0.052 119.756 119.800 0.013 0.000 2.181 327 Q HA -0.170 4.173 4.340 0.005 0.000 0.205 327 Q C 2.325 178.334 176.000 0.015 0.000 0.980 327 Q CA 1.694 57.515 55.803 0.031 0.000 0.862 327 Q CB -0.376 28.402 28.738 0.066 0.000 0.905 327 Q HN 0.688 nan 8.270 nan 0.000 0.429 328 A N 0.611 123.435 122.820 0.007 0.000 2.119 328 A HA 0.079 4.403 4.320 0.005 0.000 0.217 328 A C 2.015 179.596 177.584 -0.004 0.000 1.153 328 A CA 1.060 53.098 52.037 0.001 0.000 0.692 328 A CB -0.240 18.759 19.000 -0.001 0.000 0.799 328 A HN 0.337 nan 8.150 nan 0.000 0.458 329 A N -0.544 122.271 122.820 -0.009 0.000 2.238 329 A HA 0.468 4.791 4.320 0.005 0.000 0.208 329 A C 2.087 179.665 177.584 -0.011 0.000 1.177 329 A CA 1.066 53.096 52.037 -0.013 0.000 0.804 329 A CB -0.654 18.334 19.000 -0.020 0.000 0.823 329 A HN 0.793 nan 8.150 nan 0.000 0.482 330 A N -0.347 122.469 122.820 -0.007 0.000 1.865 330 A HA -0.236 4.087 4.320 0.005 0.000 0.217 330 A C 2.046 179.627 177.584 -0.005 0.000 1.191 330 A CA 2.069 54.102 52.037 -0.006 0.000 0.623 330 A CB -0.549 18.450 19.000 -0.001 0.000 0.826 330 A HN 0.466 nan 8.150 nan 0.000 0.444 331 Q N 0.073 119.871 119.800 -0.004 0.000 1.954 331 Q HA -0.273 4.070 4.340 0.005 0.000 0.215 331 Q C 1.609 177.606 176.000 -0.005 0.000 1.026 331 Q CA 2.418 58.218 55.803 -0.004 0.000 0.881 331 Q CB -0.712 28.025 28.738 -0.003 0.000 0.977 331 Q HN 0.688 nan 8.270 nan 0.000 0.416 332 D N -0.517 119.879 120.400 -0.007 0.000 2.565 332 D HA -0.179 4.464 4.640 0.005 0.000 0.189 332 D C 0.326 176.622 176.300 -0.007 0.000 1.052 332 D CA 1.841 55.837 54.000 -0.008 0.000 0.889 332 D CB -0.034 40.759 40.800 -0.011 0.000 0.911 332 D HN 0.099 nan 8.370 nan 0.000 0.464 333 K N 0.000 120.395 120.400 -0.008 0.000 2.780 333 K HA 0.000 4.323 4.320 0.005 0.000 0.191 333 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 333 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543