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 3evb_1_A DATA FIRST_RESID 6 DATA SEQUENCE KTLGEVWKRE LNLLDKRQFE LYKRTDIVEV DRDTARRHLA EGKVDTGVAV DATA SEQUENCE SRGTAKLRWF HERGYVKLEG RVIDLGCGRG GWCYYAAAQK EVSGVKGFTL DATA SEQUENCE GRDGHEKPMN VQSLGWNIIT FKDKTDIHRL EPVKCDTLLC DIGESSSSSV DATA SEQUENCE TEGERTVRVL DTVEKWLACG VDNFCVKVLA PYMPDVLEKL ELLQRRFGGT DATA SEQUENCE VIRNPLSRNS THEMYYVSGA RSNVTFTVNQ TSRLLMRRMR RPTGKVTLEA DATA SEQUENCE DVILPIGTRS V 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.638 176.600 0.063 0.000 0.988 6 K CA 0.000 56.319 56.287 0.053 0.000 0.838 6 K CB 0.000 32.524 32.500 0.040 0.000 1.064 7 T N -0.392 114.211 114.554 0.083 0.000 2.802 7 T HA 0.073 4.423 4.350 0.001 0.000 0.305 7 T C 1.254 176.011 174.700 0.096 0.000 1.053 7 T CA -0.410 61.743 62.100 0.089 0.000 1.058 7 T CB 0.841 69.775 68.868 0.110 0.000 0.988 7 T HN 0.080 nan 8.240 nan 0.000 0.539 8 L N 2.073 123.351 121.223 0.091 0.000 2.079 8 L HA 0.156 4.496 4.340 0.001 0.000 0.210 8 L C 2.578 179.530 176.870 0.138 0.000 1.081 8 L CA 2.404 57.301 54.840 0.095 0.000 0.752 8 L CB -1.393 40.711 42.059 0.075 0.000 0.896 8 L HN 1.002 nan 8.230 nan 0.000 0.433 9 G N -1.493 107.402 108.800 0.157 0.000 2.422 9 G HA2 -0.212 3.748 3.960 0.001 0.000 0.218 9 G HA3 -0.212 3.748 3.960 0.001 0.000 0.218 9 G C 1.434 176.324 174.900 -0.017 0.000 1.140 9 G CA 0.657 45.843 45.100 0.143 0.000 0.775 9 G HN 0.522 nan 8.290 nan 0.000 0.545 10 E N -0.029 120.227 120.200 0.094 0.000 2.152 10 E HA -0.040 4.311 4.350 0.001 0.000 0.192 10 E C 2.664 179.280 176.600 0.027 0.000 0.983 10 E CA 0.564 57.010 56.400 0.077 0.000 0.818 10 E CB -0.009 29.787 29.700 0.160 0.000 0.758 10 E HN 0.310 nan 8.360 nan 0.000 0.467 11 V N 0.706 120.656 119.914 0.060 0.000 2.358 11 V HA -0.228 3.892 4.120 0.001 0.000 0.246 11 V C 1.961 178.067 176.094 0.021 0.000 1.047 11 V CA 1.847 64.168 62.300 0.035 0.000 1.035 11 V CB -0.569 31.285 31.823 0.052 0.000 0.658 11 V HN 0.476 nan 8.190 nan 0.000 0.452 12 W N 1.806 123.042 121.300 -0.107 0.000 2.335 12 W HA -0.293 4.368 4.660 0.001 0.000 0.311 12 W C 2.497 178.926 176.519 -0.149 0.000 1.213 12 W CA 2.409 59.682 57.345 -0.121 0.000 1.274 12 W CB -0.285 29.115 29.460 -0.099 0.000 1.148 12 W HN 0.077 nan 8.180 nan 0.000 0.498 13 K N 0.992 121.184 120.400 -0.346 0.000 2.063 13 K HA -0.226 4.094 4.320 0.001 0.000 0.208 13 K C 2.347 178.690 176.600 -0.428 0.000 1.048 13 K CA 2.191 58.099 56.287 -0.632 0.000 0.928 13 K CB -0.807 31.508 32.500 -0.309 0.000 0.713 13 K HN 0.257 nan 8.250 nan 0.000 0.442 14 R N 0.595 120.952 120.500 -0.239 0.000 2.081 14 R HA -0.121 4.219 4.340 0.001 0.000 0.235 14 R C 1.780 177.956 176.300 -0.207 0.000 1.131 14 R CA 1.971 57.970 56.100 -0.169 0.000 0.960 14 R CB -0.156 30.089 30.300 -0.092 0.000 0.856 14 R HN 0.356 nan 8.270 nan 0.000 0.436 15 E N 0.373 120.427 120.200 -0.243 0.000 2.208 15 E HA -0.177 4.174 4.350 0.001 0.000 0.193 15 E C 1.948 178.350 176.600 -0.329 0.000 0.988 15 E CA 0.681 56.937 56.400 -0.239 0.000 0.828 15 E CB -0.071 29.510 29.700 -0.198 0.000 0.763 15 E HN 0.232 nan 8.360 nan 0.000 0.478 16 L N 1.758 122.676 121.223 -0.510 0.000 2.093 16 L HA -0.109 4.232 4.340 0.001 0.000 0.208 16 L C 1.528 178.241 176.870 -0.262 0.000 1.085 16 L CA 1.588 56.128 54.840 -0.501 0.000 0.755 16 L CB -0.285 41.295 42.059 -0.799 0.000 0.904 16 L HN -0.021 nan 8.230 nan 0.000 0.435 17 N N -0.480 118.068 118.700 -0.252 0.000 2.512 17 N HA -0.034 4.707 4.740 0.001 0.000 0.183 17 N C 1.566 176.995 175.510 -0.135 0.000 1.073 17 N CA 0.835 53.780 53.050 -0.175 0.000 0.911 17 N CB -0.058 38.338 38.487 -0.152 0.000 0.964 17 N HN 0.427 nan 8.380 nan 0.000 0.447 18 L N 0.316 121.457 121.223 -0.137 0.000 2.558 18 L HA 0.178 4.519 4.340 0.001 0.000 0.225 18 L C 0.406 177.228 176.870 -0.081 0.000 1.128 18 L CA 0.047 54.826 54.840 -0.101 0.000 0.868 18 L CB 0.017 42.017 42.059 -0.099 0.000 1.006 18 L HN -0.039 nan 8.230 nan 0.000 0.454 19 L N 1.063 122.239 121.223 -0.077 0.000 2.380 19 L HA 0.109 4.449 4.340 0.001 0.000 0.273 19 L C 0.181 177.050 176.870 -0.002 0.000 1.138 19 L CA -0.662 54.164 54.840 -0.024 0.000 0.832 19 L CB 0.523 42.602 42.059 0.033 0.000 1.124 19 L HN 0.135 nan 8.230 nan 0.000 0.454 20 D N 1.911 122.317 120.400 0.010 0.000 2.414 20 D HA 0.084 4.724 4.640 0.001 0.000 0.251 20 D C 0.743 177.073 176.300 0.051 0.000 1.252 20 D CA -0.471 53.533 54.000 0.008 0.000 0.999 20 D CB 0.774 41.577 40.800 0.005 0.000 1.093 20 D HN 0.330 nan 8.370 nan 0.000 0.515 21 K N -0.698 119.722 120.400 0.033 0.000 2.044 21 K HA -0.220 4.100 4.320 0.001 0.000 0.210 21 K C 2.135 178.814 176.600 0.132 0.000 1.049 21 K CA 1.402 57.732 56.287 0.071 0.000 0.927 21 K CB -0.156 32.363 32.500 0.032 0.000 0.713 21 K HN 0.359 nan 8.250 nan 0.000 0.443 22 R N 1.407 121.958 120.500 0.086 0.000 2.066 22 R HA -0.155 4.185 4.340 0.001 0.000 0.232 22 R C 2.290 178.648 176.300 0.097 0.000 1.131 22 R CA 1.595 57.742 56.100 0.079 0.000 0.955 22 R CB -0.043 30.285 30.300 0.047 0.000 0.851 22 R HN 0.269 nan 8.270 nan 0.000 0.432 23 Q N -0.469 119.386 119.800 0.092 0.000 2.045 23 Q HA -0.243 4.097 4.340 0.001 0.000 0.206 23 Q C 1.956 178.045 176.000 0.149 0.000 0.991 23 Q CA 2.181 58.038 55.803 0.090 0.000 0.851 23 Q CB -0.334 28.438 28.738 0.057 0.000 0.911 23 Q HN 0.315 nan 8.270 nan 0.000 0.418 24 F N 1.828 121.804 119.950 0.043 0.000 2.091 24 F HA -0.259 4.268 4.527 0.001 0.000 0.299 24 F C 2.133 178.005 175.800 0.120 0.000 1.103 24 F CA 1.522 59.577 58.000 0.092 0.000 1.228 24 F CB -0.001 39.026 39.000 0.044 0.000 0.984 24 F HN 0.017 nan 8.300 nan 0.000 0.477 25 E N 0.288 120.571 120.200 0.139 0.000 2.058 25 E HA -0.232 4.118 4.350 0.001 0.000 0.194 25 E C 2.248 178.819 176.600 -0.047 0.000 0.997 25 E CA 1.404 57.818 56.400 0.024 0.000 0.801 25 E CB -1.046 28.705 29.700 0.085 0.000 0.746 25 E HN 0.433 nan 8.360 nan 0.000 0.450 26 L N 0.478 121.706 121.223 0.008 0.000 2.017 26 L HA -0.209 4.131 4.340 0.001 0.000 0.208 26 L C 2.431 179.296 176.870 -0.008 0.000 1.073 26 L CA 1.691 56.534 54.840 0.005 0.000 0.745 26 L CB -0.914 41.167 42.059 0.036 0.000 0.894 26 L HN 0.116 nan 8.230 nan 0.000 0.432 27 Y N 0.712 120.938 120.300 -0.123 0.000 2.097 27 Y HA -0.339 4.211 4.550 0.001 0.000 0.282 27 Y C 2.728 178.513 175.900 -0.191 0.000 1.152 27 Y CA 2.454 60.471 58.100 -0.139 0.000 1.136 27 Y CB -0.509 37.867 38.460 -0.141 0.000 0.975 27 Y HN 0.257 nan 8.280 nan 0.000 0.498 28 K N 0.177 120.279 120.400 -0.496 0.000 2.127 28 K HA -0.204 4.116 4.320 0.001 0.000 0.208 28 K C 1.092 177.456 176.600 -0.395 0.000 1.047 28 K CA 1.956 57.905 56.287 -0.564 0.000 0.927 28 K CB -0.162 32.025 32.500 -0.521 0.000 0.716 28 K HN 0.304 nan 8.250 nan 0.000 0.450 29 R N 0.537 120.874 120.500 -0.272 0.000 2.791 29 R HA 0.119 4.460 4.340 0.001 0.000 0.357 29 R C -0.766 175.436 176.300 -0.164 0.000 1.173 29 R CA -0.109 55.877 56.100 -0.190 0.000 1.060 29 R CB 1.103 31.329 30.300 -0.123 0.000 1.406 29 R HN -0.023 nan 8.270 nan 0.000 0.580 30 T N 1.640 116.068 114.554 -0.210 0.000 2.728 30 T HA 0.059 4.410 4.350 0.001 0.000 0.296 30 T C -0.041 174.581 174.700 -0.130 0.000 0.940 30 T CA -0.256 61.763 62.100 -0.135 0.000 1.013 30 T CB 0.792 69.605 68.868 -0.091 0.000 0.912 30 T HN 0.308 nan 8.240 nan 0.000 0.484 31 D N 1.162 121.508 120.400 -0.090 0.000 2.911 31 D HA -0.159 4.481 4.640 0.001 0.000 0.227 31 D C 0.416 176.654 176.300 -0.104 0.000 1.164 31 D CA 0.799 54.750 54.000 -0.081 0.000 0.782 31 D CB -1.431 39.330 40.800 -0.064 0.000 1.094 31 D HN 0.748 nan 8.370 nan 0.000 0.425 32 I N -3.590 116.908 120.570 -0.121 0.000 2.797 32 I HA 0.554 4.724 4.170 0.001 0.000 0.310 32 I C 0.266 176.315 176.117 -0.113 0.000 0.990 32 I CA -0.972 60.247 61.300 -0.135 0.000 1.228 32 I CB 1.483 39.390 38.000 -0.155 0.000 1.406 32 I HN -0.260 nan 8.210 nan 0.000 0.534 33 V N 2.869 122.708 119.914 -0.126 0.000 2.448 33 V HA 0.494 4.614 4.120 0.001 0.000 0.295 33 V C -0.302 175.727 176.094 -0.109 0.000 1.025 33 V CA -0.464 61.770 62.300 -0.110 0.000 0.859 33 V CB 1.232 32.980 31.823 -0.125 0.000 0.988 33 V HN 0.836 nan 8.190 nan 0.000 0.431 34 E N 2.293 122.444 120.200 -0.082 0.000 2.343 34 E HA 0.614 4.965 4.350 0.001 0.000 0.270 34 E C -1.123 175.445 176.600 -0.053 0.000 0.895 34 E CA -0.939 55.419 56.400 -0.070 0.000 0.767 34 E CB 2.942 32.607 29.700 -0.059 0.000 1.248 34 E HN 0.569 nan 8.360 nan 0.000 0.440 35 V N -1.162 118.725 119.914 -0.046 0.000 2.686 35 V HA 0.300 4.420 4.120 0.001 0.000 0.295 35 V C 0.162 176.239 176.094 -0.029 0.000 1.057 35 V CA -0.746 61.534 62.300 -0.033 0.000 1.012 35 V CB 1.388 33.195 31.823 -0.027 0.000 1.006 35 V HN 0.649 nan 8.190 nan 0.000 0.477 36 D N 3.007 123.391 120.400 -0.027 0.000 2.338 36 D HA 0.190 4.830 4.640 0.001 0.000 0.255 36 D C 0.790 177.071 176.300 -0.031 0.000 1.237 36 D CA -0.234 53.749 54.000 -0.028 0.000 0.883 36 D CB 0.908 41.692 40.800 -0.027 0.000 1.087 36 D HN 0.522 nan 8.370 nan 0.000 0.485 37 R N 2.995 123.478 120.500 -0.028 0.000 2.317 37 R HA 0.002 4.342 4.340 0.001 0.000 0.208 37 R C 1.068 177.345 176.300 -0.037 0.000 0.914 37 R CA -0.042 56.040 56.100 -0.030 0.000 1.060 37 R CB -0.063 30.226 30.300 -0.018 0.000 1.015 37 R HN 0.559 nan 8.270 nan 0.000 0.498 38 D N 0.542 120.921 120.400 -0.036 0.000 2.137 38 D HA -0.180 4.460 4.640 0.001 0.000 0.189 38 D C 1.212 177.481 176.300 -0.051 0.000 0.998 38 D CA 2.413 56.393 54.000 -0.033 0.000 0.839 38 D CB 0.268 41.052 40.800 -0.026 0.000 0.962 38 D HN 0.011 nan 8.370 nan 0.000 0.446 39 T N -0.424 114.076 114.554 -0.090 0.000 2.708 39 T HA -0.133 4.218 4.350 0.001 0.000 0.266 39 T C 1.939 176.475 174.700 -0.274 0.000 1.037 39 T CA 1.606 63.596 62.100 -0.184 0.000 1.146 39 T CB -0.646 68.080 68.868 -0.237 0.000 0.865 39 T HN 0.329 nan 8.240 nan 0.000 0.435 40 A N 1.781 124.483 122.820 -0.195 0.000 1.908 40 A HA -0.143 4.178 4.320 0.001 0.000 0.218 40 A C 2.370 179.924 177.584 -0.050 0.000 1.181 40 A CA 1.509 53.462 52.037 -0.140 0.000 0.627 40 A CB -0.504 18.451 19.000 -0.075 0.000 0.818 40 A HN 0.430 nan 8.150 nan 0.000 0.445 41 R N -0.837 119.643 120.500 -0.033 0.000 2.096 41 R HA -0.070 4.270 4.340 0.001 0.000 0.235 41 R C 2.456 178.770 176.300 0.024 0.000 1.127 41 R CA 1.434 57.533 56.100 -0.002 0.000 0.968 41 R CB -0.254 30.044 30.300 -0.004 0.000 0.861 41 R HN 0.507 nan 8.270 nan 0.000 0.440 42 R N -0.547 119.975 120.500 0.036 0.000 2.066 42 R HA -0.067 4.274 4.340 0.001 0.000 0.232 42 R C 2.112 178.506 176.300 0.157 0.000 1.131 42 R CA 1.342 57.493 56.100 0.086 0.000 0.955 42 R CB -0.347 30.017 30.300 0.106 0.000 0.851 42 R HN 0.489 nan 8.270 nan 0.000 0.432 43 H N 0.440 119.500 119.070 -0.017 0.000 2.321 43 H HA -0.099 4.458 4.556 0.001 0.000 0.300 43 H C 2.263 177.574 175.328 -0.029 0.000 1.087 43 H CA 1.192 57.226 56.048 -0.023 0.000 1.319 43 H CB 0.003 29.750 29.762 -0.025 0.000 1.379 43 H HN 0.121 nan 8.280 nan 0.000 0.501 44 L N 0.276 121.562 121.223 0.105 0.000 2.083 44 L HA -0.137 4.204 4.340 0.001 0.000 0.209 44 L C 2.902 179.783 176.870 0.018 0.000 1.083 44 L CA 0.725 55.587 54.840 0.036 0.000 0.752 44 L CB -0.389 41.680 42.059 0.016 0.000 0.899 44 L HN 0.283 nan 8.230 nan 0.000 0.433 45 A N -0.194 122.642 122.820 0.026 0.000 2.015 45 A HA -0.174 4.146 4.320 0.001 0.000 0.219 45 A C 2.020 179.606 177.584 0.004 0.000 1.163 45 A CA 1.330 53.374 52.037 0.012 0.000 0.646 45 A CB -0.305 18.704 19.000 0.016 0.000 0.806 45 A HN 0.450 nan 8.150 nan 0.000 0.448 46 E N -1.515 118.688 120.200 0.005 0.000 2.489 46 E HA 0.268 4.619 4.350 0.001 0.000 0.193 46 E C 1.064 177.644 176.600 -0.033 0.000 1.057 46 E CA 0.256 56.645 56.400 -0.019 0.000 0.866 46 E CB -0.040 29.639 29.700 -0.035 0.000 0.916 46 E HN 0.701 nan 8.360 nan 0.000 0.500 47 G N 2.196 110.980 108.800 -0.027 0.000 2.148 47 G HA2 -0.329 3.631 3.960 0.001 0.000 0.254 47 G HA3 -0.329 3.631 3.960 0.001 0.000 0.254 47 G C -0.018 174.849 174.900 -0.055 0.000 0.981 47 G CA 0.033 45.110 45.100 -0.038 0.000 0.670 47 G HN 0.158 nan 8.290 nan 0.000 0.528 48 K N 0.277 120.641 120.400 -0.060 0.000 2.383 48 K HA 0.410 4.730 4.320 0.001 0.000 0.286 48 K C 1.421 177.983 176.600 -0.063 0.000 1.051 48 K CA 0.324 56.560 56.287 -0.085 0.000 0.974 48 K CB 1.559 33.966 32.500 -0.154 0.000 0.968 48 K HN 0.598 nan 8.250 nan 0.000 0.475 49 V N -1.015 118.848 119.914 -0.085 0.000 3.477 49 V HA 0.076 4.196 4.120 0.001 0.000 0.297 49 V C 0.212 176.244 176.094 -0.103 0.000 1.433 49 V CA 0.082 62.317 62.300 -0.109 0.000 1.052 49 V CB 0.061 31.794 31.823 -0.151 0.000 0.895 49 V HN 0.754 nan 8.190 nan 0.000 0.438 50 D N 0.281 120.641 120.400 -0.068 0.000 2.696 50 D HA 0.106 4.747 4.640 0.001 0.000 0.269 50 D C 1.117 177.416 176.300 -0.002 0.000 1.319 50 D CA 0.689 54.666 54.000 -0.039 0.000 0.826 50 D CB 0.097 40.872 40.800 -0.041 0.000 1.086 50 D HN 0.539 nan 8.370 nan 0.000 0.481 51 T N -4.858 109.713 114.554 0.028 0.000 3.044 51 T HA 0.399 4.749 4.350 0.001 0.000 0.260 51 T C 1.650 176.401 174.700 0.085 0.000 1.019 51 T CA 0.254 62.408 62.100 0.090 0.000 0.921 51 T CB 0.237 69.249 68.868 0.240 0.000 1.053 51 T HN 0.309 nan 8.240 nan 0.000 0.533 52 G N 1.734 110.562 108.800 0.046 0.000 2.155 52 G HA2 -0.254 3.706 3.960 0.001 0.000 0.257 52 G HA3 -0.254 3.706 3.960 0.001 0.000 0.257 52 G C 0.228 175.144 174.900 0.028 0.000 0.983 52 G CA 0.249 45.372 45.100 0.038 0.000 0.676 52 G HN 1.481 nan 8.290 nan 0.000 0.528 53 V N -1.672 118.253 119.914 0.018 0.000 3.003 53 V HA 0.811 4.932 4.120 0.001 0.000 0.305 53 V C 0.897 176.983 176.094 -0.012 0.000 1.078 53 V CA -0.338 61.955 62.300 -0.011 0.000 1.083 53 V CB 1.264 33.059 31.823 -0.048 0.000 1.039 53 V HN 1.769 nan 8.190 nan 0.000 0.481 54 A N 2.881 125.707 122.820 0.010 0.000 2.354 54 A HA 0.545 4.865 4.320 0.001 0.000 0.269 54 A C 1.050 178.650 177.584 0.027 0.000 1.109 54 A CA -0.019 52.046 52.037 0.045 0.000 0.800 54 A CB 1.038 20.085 19.000 0.080 0.000 1.045 54 A HN 2.111 nan 8.150 nan 0.000 0.489 55 V N 0.528 120.470 119.914 0.047 0.000 3.217 55 V HA 0.209 4.330 4.120 0.001 0.000 0.264 55 V C 0.700 176.834 176.094 0.066 0.000 1.135 55 V CA 1.400 63.726 62.300 0.043 0.000 1.142 55 V CB -1.874 29.996 31.823 0.079 0.000 0.754 55 V HN 1.408 nan 8.190 nan 0.000 0.484 56 S N -1.262 114.492 115.700 0.090 0.000 2.636 56 S HA 0.475 4.946 4.470 0.001 0.000 0.268 56 S C 0.160 174.811 174.600 0.085 0.000 1.159 56 S CA -0.681 57.565 58.200 0.078 0.000 0.815 56 S CB 1.388 64.640 63.200 0.085 0.000 1.130 56 S HN 0.120 nan 8.310 nan 0.000 0.471 57 R N 0.017 120.557 120.500 0.067 0.000 2.285 57 R HA 0.078 4.418 4.340 0.001 0.000 0.213 57 R C 2.175 178.537 176.300 0.104 0.000 1.068 57 R CA 1.113 57.249 56.100 0.059 0.000 1.004 57 R CB -0.815 29.507 30.300 0.036 0.000 0.873 57 R HN 0.813 nan 8.270 nan 0.000 0.467 58 G N 0.187 109.087 108.800 0.168 0.000 2.422 58 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 58 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 58 G C 1.306 176.438 174.900 0.386 0.000 1.146 58 G CA 1.111 46.413 45.100 0.337 0.000 0.769 58 G HN 0.218 nan 8.290 nan 0.000 0.547 59 T N 1.726 116.435 114.554 0.258 0.000 2.665 59 T HA -0.098 4.253 4.350 0.001 0.000 0.268 59 T C 2.800 177.432 174.700 -0.114 0.000 1.035 59 T CA 1.742 63.920 62.100 0.130 0.000 1.151 59 T CB -0.416 68.559 68.868 0.178 0.000 0.862 59 T HN 0.390 nan 8.240 nan 0.000 0.438 60 A N 1.407 124.198 122.820 -0.047 0.000 1.933 60 A HA -0.098 4.222 4.320 0.001 0.000 0.218 60 A C 2.262 179.760 177.584 -0.143 0.000 1.175 60 A CA 1.513 53.492 52.037 -0.098 0.000 0.628 60 A CB -0.402 18.572 19.000 -0.044 0.000 0.814 60 A HN 0.466 nan 8.150 nan 0.000 0.444 61 K N -0.996 119.345 120.400 -0.098 0.000 2.057 61 K HA -0.088 4.233 4.320 0.001 0.000 0.207 61 K C 1.880 178.283 176.600 -0.327 0.000 1.049 61 K CA 1.365 57.544 56.287 -0.180 0.000 0.931 61 K CB -0.299 32.202 32.500 0.001 0.000 0.714 61 K HN 0.394 nan 8.250 nan 0.000 0.440 62 L N 1.448 122.434 121.223 -0.394 0.000 2.156 62 L HA -0.070 4.271 4.340 0.001 0.000 0.208 62 L C 2.283 178.843 176.870 -0.517 0.000 1.095 62 L CA 1.446 55.904 54.840 -0.636 0.000 0.770 62 L CB -0.361 41.016 42.059 -1.135 0.000 0.914 62 L HN 0.022 nan 8.230 nan 0.000 0.439 63 R N -1.566 118.487 120.500 -0.745 0.000 2.096 63 R HA -0.264 4.076 4.340 0.001 0.000 0.235 63 R C 2.230 178.435 176.300 -0.158 0.000 1.127 63 R CA 1.961 57.681 56.100 -0.633 0.000 0.968 63 R CB -0.722 29.258 30.300 -0.534 0.000 0.861 63 R HN 0.558 nan 8.270 nan 0.000 0.440 64 W N 0.511 121.618 121.300 -0.322 0.000 2.335 64 W HA -0.183 4.478 4.660 0.001 0.000 0.311 64 W C 1.577 178.023 176.519 -0.121 0.000 1.213 64 W CA 1.814 59.003 57.345 -0.260 0.000 1.274 64 W CB -0.538 28.675 29.460 -0.410 0.000 1.148 64 W HN 0.041 nan 8.180 nan 0.000 0.498 65 F N -1.334 118.680 119.950 0.105 0.000 2.113 65 F HA -0.232 4.295 4.527 0.001 0.000 0.297 65 F C 2.608 178.392 175.800 -0.027 0.000 1.103 65 F CA 1.593 59.632 58.000 0.065 0.000 1.248 65 F CB -1.046 37.973 39.000 0.030 0.000 0.999 65 F HN -0.067 nan 8.300 nan 0.000 0.475 66 H N 0.997 120.106 119.070 0.066 0.000 2.290 66 H HA -0.199 4.357 4.556 0.000 0.000 0.298 66 H C 2.102 177.405 175.328 -0.043 0.000 1.087 66 H CA 2.201 58.269 56.048 0.033 0.000 1.291 66 H CB -0.458 29.406 29.762 0.170 0.000 1.369 66 H HN 0.417 nan 8.280 nan 0.000 0.492 67 E N 0.623 120.720 120.200 -0.171 0.000 2.333 67 E HA -0.190 4.160 4.350 0.001 0.000 0.198 67 E C 1.323 177.726 176.600 -0.329 0.000 1.007 67 E CA 1.240 57.475 56.400 -0.276 0.000 0.845 67 E CB -0.158 29.438 29.700 -0.173 0.000 0.766 67 E HN 0.680 nan 8.360 nan 0.000 0.507 68 R N -0.126 120.142 120.500 -0.386 0.000 2.586 68 R HA 0.315 4.655 4.340 0.001 0.000 0.336 68 R C 0.896 176.889 176.300 -0.512 0.000 1.060 68 R CA 0.212 56.032 56.100 -0.468 0.000 1.079 68 R CB 0.283 30.207 30.300 -0.627 0.000 1.317 68 R HN 0.149 nan 8.270 nan 0.000 0.568 69 G N 1.260 109.843 108.800 -0.361 0.000 2.153 69 G HA2 -0.354 3.606 3.960 0.001 0.000 0.252 69 G HA3 -0.354 3.606 3.960 0.001 0.000 0.252 69 G C 0.251 174.993 174.900 -0.265 0.000 0.994 69 G CA 0.587 45.510 45.100 -0.296 0.000 0.698 69 G HN 0.548 nan 8.290 nan 0.000 0.521 70 Y N -1.234 119.007 120.300 -0.098 0.000 2.373 70 Y HA 0.336 4.886 4.550 0.000 0.000 0.293 70 Y C 1.625 177.431 175.900 -0.157 0.000 1.129 70 Y CA 1.270 59.318 58.100 -0.088 0.000 1.226 70 Y CB 0.617 39.090 38.460 0.022 0.000 1.000 70 Y HN 0.351 nan 8.280 nan 0.000 0.549 71 V N 0.745 120.678 119.914 0.031 0.000 2.752 71 V HA 0.285 4.405 4.120 0.001 0.000 0.302 71 V C -1.317 174.803 176.094 0.044 0.000 1.133 71 V CA -1.151 61.120 62.300 -0.047 0.000 0.919 71 V CB 1.775 33.546 31.823 -0.088 0.000 1.026 71 V HN -0.062 nan 8.190 nan 0.000 0.429 72 K N 6.230 126.626 120.400 -0.006 0.000 2.172 72 K HA 0.609 4.929 4.320 0.001 0.000 0.276 72 K C -1.000 175.627 176.600 0.045 0.000 1.013 72 K CA -0.451 55.871 56.287 0.058 0.000 0.913 72 K CB 1.526 34.023 32.500 -0.006 0.000 1.055 72 K HN 0.574 nan 8.250 nan 0.000 0.461 73 L N 3.815 125.077 121.223 0.065 0.000 2.283 73 L HA 0.332 4.673 4.340 0.001 0.000 0.281 73 L C -0.373 176.477 176.870 -0.033 0.000 1.033 73 L CA -0.248 54.556 54.840 -0.060 0.000 0.848 73 L CB 0.735 42.630 42.059 -0.273 0.000 1.226 73 L HN 0.613 nan 8.230 nan 0.000 0.429 74 E N 1.351 121.538 120.200 -0.022 0.000 2.367 74 E HA 0.617 4.968 4.350 0.001 0.000 0.273 74 E C 0.405 176.996 176.600 -0.015 0.000 0.903 74 E CA -0.425 55.965 56.400 -0.017 0.000 0.764 74 E CB 2.311 32.007 29.700 -0.006 0.000 1.252 74 E HN 0.560 nan 8.360 nan 0.000 0.446 75 G N 1.976 110.765 108.800 -0.018 0.000 2.672 75 G HA2 -0.386 3.574 3.960 0.001 0.000 0.324 75 G HA3 -0.386 3.574 3.960 0.001 0.000 0.324 75 G C -0.252 174.640 174.900 -0.013 0.000 1.286 75 G CA 0.265 45.357 45.100 -0.014 0.000 1.004 75 G HN 0.536 nan 8.290 nan 0.000 0.548 76 R N -0.095 120.407 120.500 0.005 0.000 2.288 76 R HA 0.457 4.798 4.340 0.001 0.000 0.330 76 R C -0.277 176.042 176.300 0.032 0.000 1.069 76 R CA -0.360 55.749 56.100 0.016 0.000 0.941 76 R CB 1.086 31.407 30.300 0.036 0.000 0.998 76 R HN 0.330 nan 8.270 nan 0.000 0.452 77 V N 5.738 125.663 119.914 0.019 0.000 2.483 77 V HA 0.437 4.558 4.120 0.001 0.000 0.295 77 V C 0.282 176.414 176.094 0.064 0.000 1.035 77 V CA -0.629 61.692 62.300 0.035 0.000 0.896 77 V CB 1.781 33.605 31.823 0.003 0.000 0.986 77 V HN 0.642 nan 8.190 nan 0.000 0.447 78 I N 3.275 123.907 120.570 0.103 0.000 2.498 78 I HA 0.425 4.595 4.170 0.001 0.000 0.290 78 I C -1.220 174.963 176.117 0.110 0.000 1.032 78 I CA -0.391 60.994 61.300 0.143 0.000 1.073 78 I CB 2.214 40.332 38.000 0.197 0.000 1.251 78 I HN 0.572 nan 8.210 nan 0.000 0.426 79 D N 7.642 128.119 120.400 0.129 0.000 2.454 79 D HA 0.374 5.014 4.640 0.001 0.000 0.247 79 D C -0.891 175.463 176.300 0.090 0.000 1.129 79 D CA -0.273 53.807 54.000 0.132 0.000 0.877 79 D CB 0.928 41.832 40.800 0.174 0.000 1.082 79 D HN 0.292 nan 8.370 nan 0.000 0.537 80 L N 3.178 124.372 121.223 -0.048 0.000 2.281 80 L HA 0.510 4.850 4.340 0.001 0.000 0.285 80 L C 1.372 178.165 176.870 -0.128 0.000 1.074 80 L CA -0.490 54.260 54.840 -0.151 0.000 0.817 80 L CB 1.242 43.057 42.059 -0.407 0.000 1.168 80 L HN 0.746 nan 8.230 nan 0.000 0.434 81 G N 2.107 110.855 108.800 -0.087 0.000 2.291 81 G HA2 -0.262 3.698 3.960 0.001 0.000 0.271 81 G HA3 -0.262 3.698 3.960 0.001 0.000 0.271 81 G C 0.809 175.646 174.900 -0.105 0.000 1.099 81 G CA 0.079 45.113 45.100 -0.110 0.000 0.919 81 G HN 0.987 nan 8.290 nan 0.000 0.496 82 C N -1.012 118.270 119.300 -0.029 0.000 2.432 82 C HA 0.452 4.913 4.460 0.001 0.000 0.280 82 C C 2.726 177.693 174.990 -0.038 0.000 1.353 82 C CA 0.850 59.867 59.018 -0.002 0.000 1.766 82 C CB -1.244 26.581 27.740 0.141 0.000 1.924 82 C HN 2.513 nan 8.230 nan 0.000 0.509 83 G N 1.229 109.998 108.800 -0.052 0.000 2.596 83 G HA2 -0.352 3.608 3.960 0.001 0.000 0.295 83 G HA3 -0.352 3.608 3.960 0.001 0.000 0.295 83 G C 0.948 175.799 174.900 -0.082 0.000 1.240 83 G CA 0.751 45.820 45.100 -0.053 0.000 0.985 83 G HN 0.569 nan 8.290 nan 0.000 0.555 84 R N 1.388 121.860 120.500 -0.046 0.000 2.159 84 R HA 0.173 4.514 4.340 0.001 0.000 0.237 84 R C 2.146 178.436 176.300 -0.016 0.000 1.131 84 R CA 1.726 57.799 56.100 -0.044 0.000 0.982 84 R CB -0.380 29.933 30.300 0.021 0.000 0.868 84 R HN 2.063 nan 8.270 nan 0.000 0.453 85 G N -1.484 107.365 108.800 0.082 0.000 2.148 85 G HA2 -0.175 3.785 3.960 0.001 0.000 0.157 85 G HA3 -0.175 3.785 3.960 0.001 0.000 0.157 85 G C 0.747 175.906 174.900 0.432 0.000 1.012 85 G CA -0.021 45.240 45.100 0.268 0.000 0.677 85 G HN 0.445 nan 8.290 nan 0.000 0.506 86 G N -0.088 108.930 108.800 0.363 0.000 2.469 86 G HA2 -0.166 3.794 3.960 0.001 0.000 0.220 86 G HA3 -0.166 3.794 3.960 0.001 0.000 0.220 86 G C 1.424 176.672 174.900 0.581 0.000 1.136 86 G CA 1.769 47.135 45.100 0.443 0.000 0.759 86 G HN 0.457 nan 8.290 nan 0.000 0.562 87 W N 0.013 121.437 121.300 0.207 0.000 2.476 87 W HA 0.142 4.802 4.660 0.001 0.000 0.281 87 W C 2.700 179.318 176.519 0.165 0.000 1.230 87 W CA -0.275 57.185 57.345 0.193 0.000 1.287 87 W CB -1.196 28.353 29.460 0.149 0.000 1.108 87 W HN 0.180 nan 8.180 nan 0.000 0.567 88 C N -1.262 118.242 119.300 0.341 0.000 2.432 88 C HA -0.206 4.255 4.460 0.001 0.000 0.277 88 C C 2.471 177.458 174.990 -0.004 0.000 1.249 88 C CA 0.794 59.853 59.018 0.068 0.000 1.725 88 C CB -1.512 26.171 27.740 -0.095 0.000 2.028 88 C HN 0.300 nan 8.230 nan 0.000 0.477 89 Y N -1.224 119.224 120.300 0.248 0.000 2.242 89 Y HA -0.213 4.338 4.550 0.001 0.000 0.291 89 Y C 2.515 178.504 175.900 0.149 0.000 1.137 89 Y CA 1.975 60.193 58.100 0.197 0.000 1.181 89 Y CB -0.563 38.040 38.460 0.238 0.000 0.989 89 Y HN 0.362 nan 8.280 nan 0.000 0.527 90 Y N 0.287 120.724 120.300 0.228 0.000 2.145 90 Y HA -0.257 4.294 4.550 0.000 0.000 0.286 90 Y C 2.396 178.297 175.900 0.002 0.000 1.145 90 Y CA 1.089 59.249 58.100 0.100 0.000 1.148 90 Y CB -0.709 37.779 38.460 0.046 0.000 0.981 90 Y HN 0.049 nan 8.280 nan 0.000 0.507 91 A N 0.445 123.227 122.820 -0.064 0.000 1.902 91 A HA -0.102 4.218 4.320 0.001 0.000 0.217 91 A C 2.408 179.874 177.584 -0.196 0.000 1.181 91 A CA 1.850 53.772 52.037 -0.192 0.000 0.623 91 A CB -1.507 17.457 19.000 -0.060 0.000 0.818 91 A HN 0.586 nan 8.150 nan 0.000 0.443 92 A N -0.414 122.337 122.820 -0.115 0.000 2.019 92 A HA 0.199 4.519 4.320 0.001 0.000 0.219 92 A C 2.222 179.749 177.584 -0.096 0.000 1.164 92 A CA 1.790 53.766 52.037 -0.102 0.000 0.644 92 A CB -0.670 18.288 19.000 -0.070 0.000 0.805 92 A HN 1.082 nan 8.150 nan 0.000 0.449 93 A N -1.269 121.480 122.820 -0.117 0.000 2.251 93 A HA 0.181 4.501 4.320 0.001 0.000 0.209 93 A C 0.696 178.182 177.584 -0.163 0.000 1.187 93 A CA 0.053 52.026 52.037 -0.108 0.000 0.823 93 A CB -0.013 18.939 19.000 -0.080 0.000 0.846 93 A HN 0.431 nan 8.150 nan 0.000 0.486 94 Q N 0.462 120.125 119.800 -0.228 0.000 2.279 94 Q HA 0.164 4.505 4.340 0.001 0.000 0.256 94 Q C 0.894 176.830 176.000 -0.107 0.000 0.937 94 Q CA -0.005 55.686 55.803 -0.187 0.000 0.933 94 Q CB 1.334 29.908 28.738 -0.273 0.000 1.189 94 Q HN 0.704 nan 8.270 nan 0.000 0.417 95 K N 1.353 121.715 120.400 -0.065 0.000 2.103 95 K HA -0.208 4.112 4.320 0.001 0.000 0.207 95 K C 0.485 177.057 176.600 -0.045 0.000 1.048 95 K CA 1.692 57.950 56.287 -0.049 0.000 0.930 95 K CB 0.121 32.601 32.500 -0.032 0.000 0.716 95 K HN 0.284 nan 8.250 nan 0.000 0.444 96 E N 1.061 121.239 120.200 -0.037 0.000 2.418 96 E HA 0.021 4.372 4.350 0.001 0.000 0.197 96 E C -0.009 176.565 176.600 -0.043 0.000 1.026 96 E CA 0.298 56.680 56.400 -0.030 0.000 0.862 96 E CB 0.175 29.869 29.700 -0.009 0.000 0.799 96 E HN 0.074 nan 8.360 nan 0.000 0.518 97 V N 1.450 121.324 119.914 -0.066 0.000 2.546 97 V HA 0.064 4.185 4.120 0.001 0.000 0.284 97 V C 1.165 177.217 176.094 -0.070 0.000 1.050 97 V CA 0.462 62.718 62.300 -0.073 0.000 0.981 97 V CB 1.672 33.432 31.823 -0.105 0.000 0.990 97 V HN 0.265 nan 8.190 nan 0.000 0.474 98 S N 2.325 117.989 115.700 -0.060 0.000 2.506 98 S HA 0.444 4.915 4.470 0.001 0.000 0.219 98 S C 0.630 175.186 174.600 -0.075 0.000 1.031 98 S CA 0.310 58.473 58.200 -0.061 0.000 0.911 98 S CB 0.711 63.885 63.200 -0.044 0.000 0.812 98 S HN 1.174 nan 8.310 nan 0.000 0.497 99 G N 0.097 108.852 108.800 -0.075 0.000 2.667 99 G HA2 0.533 4.493 3.960 0.001 0.000 0.294 99 G HA3 0.533 4.493 3.960 0.001 0.000 0.294 99 G C -2.056 172.788 174.900 -0.093 0.000 1.467 99 G CA -0.545 44.500 45.100 -0.091 0.000 0.852 99 G HN 0.358 nan 8.290 nan 0.000 0.521 100 V N 0.878 120.709 119.914 -0.138 0.000 2.569 100 V HA 0.512 4.632 4.120 0.001 0.000 0.301 100 V C -0.535 175.432 176.094 -0.212 0.000 1.044 100 V CA -0.949 61.258 62.300 -0.155 0.000 0.874 100 V CB 1.855 33.555 31.823 -0.206 0.000 1.002 100 V HN 0.699 nan 8.190 nan 0.000 0.424 101 K N 3.280 123.595 120.400 -0.142 0.000 2.425 101 K HA 0.678 4.999 4.320 0.001 0.000 0.259 101 K C 0.162 176.590 176.600 -0.288 0.000 0.978 101 K CA -0.337 55.806 56.287 -0.240 0.000 0.883 101 K CB 2.202 34.677 32.500 -0.043 0.000 1.110 101 K HN 0.863 nan 8.250 nan 0.000 0.436 102 G N 2.674 111.208 108.800 -0.442 0.000 2.379 102 G HA2 0.651 4.611 3.960 0.001 0.000 0.327 102 G HA3 0.651 4.611 3.960 0.001 0.000 0.327 102 G C -1.115 173.549 174.900 -0.394 0.000 1.145 102 G CA -0.424 44.555 45.100 -0.203 0.000 0.905 102 G HN 0.358 nan 8.290 nan 0.000 0.466 103 F N 0.230 120.209 119.950 0.049 0.000 2.540 103 F HA 0.762 5.289 4.527 0.000 0.000 0.317 103 F C 0.426 176.211 175.800 -0.024 0.000 1.104 103 F CA -0.699 57.314 58.000 0.020 0.000 0.913 103 F CB 3.133 42.121 39.000 -0.019 0.000 1.170 103 F HN 0.532 nan 8.300 nan 0.000 0.450 104 T N 2.052 116.693 114.554 0.145 0.000 2.802 104 T HA 0.407 4.758 4.350 0.001 0.000 0.311 104 T C 0.543 175.247 174.700 0.007 0.000 1.405 104 T CA -0.532 61.587 62.100 0.031 0.000 1.016 104 T CB 1.168 70.033 68.868 -0.004 0.000 1.352 104 T HN 0.563 nan 8.240 nan 0.000 0.498 105 L N 1.953 123.135 121.223 -0.068 0.000 1.988 105 L HA 0.190 4.530 4.340 0.001 0.000 0.207 105 L C 2.033 178.905 176.870 0.002 0.000 1.071 105 L CA 1.277 56.069 54.840 -0.081 0.000 0.744 105 L CB -0.690 41.191 42.059 -0.295 0.000 0.893 105 L HN 1.083 nan 8.230 nan 0.000 0.433 106 G N 1.374 110.195 108.800 0.036 0.000 2.366 106 G HA2 -0.301 3.659 3.960 0.001 0.000 0.299 106 G HA3 -0.301 3.659 3.960 0.001 0.000 0.299 106 G C 0.126 175.069 174.900 0.071 0.000 1.020 106 G CA 0.856 45.988 45.100 0.054 0.000 1.026 106 G HN 0.642 nan 8.290 nan 0.000 0.512 107 R N -1.818 118.759 120.500 0.129 0.000 2.712 107 R HA 0.528 4.868 4.340 0.001 0.000 0.272 107 R C -0.407 175.988 176.300 0.159 0.000 1.032 107 R CA -0.343 55.822 56.100 0.108 0.000 0.874 107 R CB 0.402 30.750 30.300 0.080 0.000 1.256 107 R HN 0.032 nan 8.270 nan 0.000 0.468 108 D N 0.330 120.781 120.400 0.085 0.000 2.708 108 D HA -0.193 4.447 4.640 0.001 0.000 0.236 108 D C 0.879 177.152 176.300 -0.045 0.000 1.146 108 D CA 2.168 56.199 54.000 0.051 0.000 0.662 108 D CB -1.243 39.620 40.800 0.104 0.000 1.059 108 D HN 1.133 nan 8.370 nan 0.000 0.428 109 G N -0.662 108.102 108.800 -0.059 0.000 2.217 109 G HA2 -0.301 3.659 3.960 0.001 0.000 0.246 109 G HA3 -0.301 3.659 3.960 0.001 0.000 0.246 109 G C 0.159 174.944 174.900 -0.192 0.000 0.990 109 G CA 0.190 45.206 45.100 -0.140 0.000 0.627 109 G HN 0.608 nan 8.290 nan 0.000 0.522 110 H N 2.123 121.191 119.070 -0.002 0.000 2.690 110 H HA 0.308 4.864 4.556 0.001 0.000 0.314 110 H C 0.640 175.958 175.328 -0.016 0.000 1.069 110 H CA 0.004 56.048 56.048 -0.007 0.000 1.436 110 H CB 0.593 30.352 29.762 -0.004 0.000 1.462 110 H HN 0.563 nan 8.280 nan 0.000 0.511 111 E N 3.081 123.329 120.200 0.080 0.000 2.442 111 E HA 0.020 4.370 4.350 0.001 0.000 0.262 111 E C -0.036 176.567 176.600 0.006 0.000 1.004 111 E CA 0.277 56.692 56.400 0.025 0.000 0.928 111 E CB 0.954 30.659 29.700 0.008 0.000 0.937 111 E HN 0.419 nan 8.360 nan 0.000 0.446 112 K N 3.035 123.419 120.400 -0.025 0.000 2.106 112 K HA 0.345 4.665 4.320 0.001 0.000 0.246 112 K C -2.419 174.096 176.600 -0.143 0.000 0.987 112 K CA -2.015 54.233 56.287 -0.065 0.000 0.904 112 K CB 0.421 32.891 32.500 -0.049 0.000 1.071 112 K HN 0.222 nan 8.250 nan 0.000 0.453 113 P HA -0.029 nan 4.420 nan 0.000 0.266 113 P C -0.864 176.235 177.300 -0.334 0.000 1.195 113 P CA 0.211 62.985 63.100 -0.543 0.000 0.768 113 P CB 0.482 31.519 31.700 -1.106 0.000 0.838 114 M N 3.012 122.480 119.600 -0.219 0.000 2.300 114 M HA 0.228 4.708 4.480 0.001 0.000 0.348 114 M C -0.106 176.247 176.300 0.088 0.000 1.151 114 M CA -0.317 54.959 55.300 -0.041 0.000 1.046 114 M CB 0.659 33.265 32.600 0.011 0.000 1.647 114 M HN 0.225 nan 8.290 nan 0.000 0.451 115 N N 4.740 123.478 118.700 0.063 0.000 2.462 115 N HA 0.499 5.239 4.740 0.001 0.000 0.242 115 N C -1.330 174.183 175.510 0.004 0.000 1.010 115 N CA -0.616 52.509 53.050 0.125 0.000 0.939 115 N CB 0.814 39.335 38.487 0.056 0.000 1.127 115 N HN 0.514 nan 8.380 nan 0.000 0.509 116 V N 1.032 120.927 119.914 -0.032 0.000 3.158 116 V HA 0.469 4.589 4.120 0.001 0.000 0.311 116 V C -0.392 175.569 176.094 -0.222 0.000 1.181 116 V CA -0.841 61.329 62.300 -0.217 0.000 1.054 116 V CB 2.037 33.641 31.823 -0.365 0.000 1.085 116 V HN 0.531 nan 8.190 nan 0.000 0.446 117 Q N 1.380 121.022 119.800 -0.263 0.000 2.462 117 Q HA 0.377 4.717 4.340 0.001 0.000 0.395 117 Q C 0.150 176.188 176.000 0.063 0.000 0.911 117 Q CA -0.249 55.362 55.803 -0.319 0.000 1.112 117 Q CB 1.027 29.399 28.738 -0.608 0.000 1.350 117 Q HN 0.976 nan 8.270 nan 0.000 0.407 118 S N -0.417 115.347 115.700 0.107 0.000 2.608 118 S HA 0.263 4.733 4.470 0.001 0.000 0.261 118 S C 0.231 175.018 174.600 0.313 0.000 1.314 118 S CA -0.890 57.402 58.200 0.152 0.000 0.992 118 S CB 0.897 64.142 63.200 0.075 0.000 0.935 118 S HN 0.414 nan 8.310 nan 0.000 0.564 119 L N 1.999 123.346 121.223 0.207 0.000 2.667 119 L HA 0.342 4.682 4.340 0.001 0.000 0.278 119 L C 1.320 178.270 176.870 0.132 0.000 1.217 119 L CA 2.048 56.983 54.840 0.159 0.000 0.935 119 L CB -0.968 41.136 42.059 0.076 0.000 1.193 119 L HN 1.223 nan 8.230 nan 0.000 0.493 120 G N 4.367 113.190 108.800 0.039 0.000 2.143 120 G HA2 -0.308 3.653 3.960 0.001 0.000 0.249 120 G HA3 -0.308 3.653 3.960 0.001 0.000 0.249 120 G C 0.765 175.607 174.900 -0.096 0.000 0.981 120 G CA 0.591 45.637 45.100 -0.091 0.000 0.665 120 G HN 1.060 nan 8.290 nan 0.000 0.528 121 W N 1.958 123.316 121.300 0.097 0.000 2.331 121 W HA -0.218 4.442 4.660 0.001 0.000 0.291 121 W C 1.579 178.104 176.519 0.010 0.000 1.214 121 W CA 1.439 58.866 57.345 0.137 0.000 1.228 121 W CB -1.203 28.415 29.460 0.263 0.000 1.135 121 W HN 0.516 nan 8.180 nan 0.000 0.537 122 N N 3.050 121.040 118.700 -1.183 0.000 2.453 122 N HA -0.196 4.544 4.740 0.001 0.000 0.183 122 N C 1.495 176.708 175.510 -0.495 0.000 1.041 122 N CA 1.803 54.171 53.050 -1.137 0.000 0.900 122 N CB -1.177 36.486 38.487 -1.374 0.000 0.961 122 N HN 0.616 nan 8.380 nan 0.000 0.443 123 I N -2.973 117.381 120.570 -0.361 0.000 3.928 123 I HA 0.381 4.551 4.170 0.001 0.000 0.335 123 I C -0.071 175.899 176.117 -0.246 0.000 1.325 123 I CA -0.442 60.707 61.300 -0.252 0.000 1.107 123 I CB -0.021 37.858 38.000 -0.202 0.000 1.014 123 I HN -0.175 nan 8.210 nan 0.000 0.400 124 I N 1.584 121.978 120.570 -0.294 0.000 2.353 124 I HA 0.289 4.459 4.170 0.001 0.000 0.293 124 I C -0.271 175.592 176.117 -0.423 0.000 0.992 124 I CA -0.246 60.788 61.300 -0.444 0.000 1.268 124 I CB 1.787 39.353 38.000 -0.723 0.000 1.387 124 I HN 0.029 nan 8.210 nan 0.000 0.478 125 T N 6.466 120.761 114.554 -0.431 0.000 2.842 125 T HA 0.450 4.800 4.350 0.001 0.000 0.308 125 T C -0.399 174.081 174.700 -0.366 0.000 1.041 125 T CA -0.312 61.608 62.100 -0.300 0.000 0.964 125 T CB 0.102 68.849 68.868 -0.201 0.000 0.972 125 T HN 0.146 nan 8.240 nan 0.000 0.460 126 F N 2.651 122.506 119.950 -0.159 0.000 2.396 126 F HA 0.564 5.091 4.527 0.001 0.000 0.343 126 F C 0.716 176.410 175.800 -0.177 0.000 1.104 126 F CA -0.843 57.047 58.000 -0.183 0.000 1.161 126 F CB 1.144 40.089 39.000 -0.092 0.000 1.146 126 F HN 0.207 nan 8.300 nan 0.000 0.522 127 K N 3.556 123.953 120.400 -0.005 0.000 2.613 127 K HA 0.222 4.543 4.320 0.001 0.000 0.248 127 K C -1.221 175.420 176.600 0.069 0.000 0.959 127 K CA -0.657 55.630 56.287 -0.001 0.000 0.855 127 K CB 0.659 33.112 32.500 -0.078 0.000 1.143 127 K HN 0.560 nan 8.250 nan 0.000 0.437 128 D N 2.680 123.119 120.400 0.066 0.000 2.539 128 D HA 0.280 4.921 4.640 0.001 0.000 0.280 128 D C -0.641 175.702 176.300 0.072 0.000 1.208 128 D CA -0.323 53.710 54.000 0.056 0.000 1.088 128 D CB 0.341 41.154 40.800 0.021 0.000 1.149 128 D HN 0.553 nan 8.370 nan 0.000 0.596 129 K N -1.575 118.856 120.400 0.052 0.000 3.035 129 K HA -0.121 4.199 4.320 0.001 0.000 0.262 129 K C -0.750 175.888 176.600 0.064 0.000 1.024 129 K CA 0.859 57.177 56.287 0.051 0.000 0.748 129 K CB -2.039 30.492 32.500 0.052 0.000 1.247 129 K HN 0.517 nan 8.250 nan 0.000 0.482 130 T N 0.718 115.315 114.554 0.071 0.000 2.840 130 T HA 0.144 4.494 4.350 0.001 0.000 0.287 130 T C -0.906 173.811 174.700 0.027 0.000 0.991 130 T CA -0.786 61.366 62.100 0.087 0.000 0.964 130 T CB 1.662 70.651 68.868 0.203 0.000 0.954 130 T HN 0.129 nan 8.240 nan 0.000 0.438 131 D N 3.084 123.491 120.400 0.011 0.000 2.411 131 D HA 0.149 4.789 4.640 0.001 0.000 0.225 131 D C 1.357 177.631 176.300 -0.043 0.000 1.156 131 D CA -1.095 52.892 54.000 -0.021 0.000 0.874 131 D CB 0.468 41.283 40.800 0.025 0.000 1.034 131 D HN 0.458 nan 8.370 nan 0.000 0.502 132 I N 1.740 122.224 120.570 -0.144 0.000 2.850 132 I HA -0.145 4.025 4.170 0.001 0.000 0.266 132 I C 1.379 177.426 176.117 -0.116 0.000 1.257 132 I CA 1.126 62.317 61.300 -0.181 0.000 1.465 132 I CB -0.580 37.227 38.000 -0.322 0.000 1.091 132 I HN 0.360 nan 8.210 nan 0.000 0.467 133 H N 1.573 120.654 119.070 0.018 0.000 2.495 133 H HA 0.166 4.722 4.556 0.000 0.000 0.287 133 H C 1.526 176.888 175.328 0.057 0.000 1.033 133 H CA 1.140 57.213 56.048 0.042 0.000 1.307 133 H CB 0.032 29.801 29.762 0.011 0.000 1.401 133 H HN 0.485 nan 8.280 nan 0.000 0.555 134 R N 0.180 120.763 120.500 0.138 0.000 2.437 134 R HA 0.101 4.442 4.340 0.001 0.000 0.257 134 R C -0.077 176.255 176.300 0.053 0.000 0.927 134 R CA -0.367 55.784 56.100 0.084 0.000 1.078 134 R CB 0.501 30.839 30.300 0.063 0.000 1.161 134 R HN -0.042 nan 8.270 nan 0.000 0.529 135 L N 2.288 123.554 121.223 0.072 0.000 2.360 135 L HA 0.116 4.456 4.340 0.001 0.000 0.276 135 L C 0.237 177.104 176.870 -0.004 0.000 1.121 135 L CA -0.027 54.838 54.840 0.042 0.000 0.845 135 L CB 0.814 42.887 42.059 0.023 0.000 1.143 135 L HN 0.020 nan 8.230 nan 0.000 0.452 136 E N 6.651 126.784 120.200 -0.112 0.000 2.417 136 E HA 0.132 4.483 4.350 0.001 0.000 0.261 136 E C -2.153 174.104 176.600 -0.571 0.000 1.000 136 E CA -1.443 54.805 56.400 -0.254 0.000 0.919 136 E CB 0.522 30.117 29.700 -0.175 0.000 0.955 136 E HN 0.505 nan 8.360 nan 0.000 0.455 137 P HA -0.073 nan 4.420 nan 0.000 0.265 137 P C -1.224 175.513 177.300 -0.938 0.000 1.187 137 P CA 0.035 62.045 63.100 -1.816 0.000 0.766 137 P CB 0.657 31.535 31.700 -1.371 0.000 0.820 138 V N 3.129 122.580 119.914 -0.772 0.000 2.555 138 V HA 0.292 4.412 4.120 0.001 0.000 0.302 138 V C 0.242 176.337 176.094 0.001 0.000 1.038 138 V CA -0.905 61.306 62.300 -0.150 0.000 0.887 138 V CB 1.823 33.724 31.823 0.129 0.000 0.991 138 V HN 0.373 nan 8.190 nan 0.000 0.434 139 K N 3.893 124.293 120.400 0.000 0.000 2.401 139 K HA 0.412 4.733 4.320 0.001 0.000 0.278 139 K C -0.339 176.316 176.600 0.091 0.000 1.018 139 K CA 0.278 56.587 56.287 0.037 0.000 0.981 139 K CB 0.065 32.575 32.500 0.016 0.000 0.933 139 K HN 1.027 nan 8.250 nan 0.000 0.477 140 C N 1.203 120.566 119.300 0.105 0.000 3.314 140 C HA 0.568 5.028 4.460 0.001 0.000 0.344 140 C C -0.023 175.019 174.990 0.086 0.000 1.461 140 C CA -0.654 58.429 59.018 0.108 0.000 1.249 140 C CB 0.964 28.798 27.740 0.156 0.000 1.632 140 C HN 0.803 nan 8.230 nan 0.000 0.452 141 D N -0.085 120.358 120.400 0.072 0.000 2.431 141 D HA 0.180 4.821 4.640 0.001 0.000 0.227 141 D C 0.006 176.343 176.300 0.062 0.000 1.030 141 D CA 1.057 55.091 54.000 0.057 0.000 0.897 141 D CB 0.730 41.551 40.800 0.034 0.000 1.058 141 D HN 0.728 nan 8.370 nan 0.000 0.500 142 T N 1.604 116.198 114.554 0.067 0.000 2.890 142 T HA 0.393 4.743 4.350 0.001 0.000 0.295 142 T C -0.848 173.911 174.700 0.099 0.000 0.993 142 T CA -0.528 61.613 62.100 0.067 0.000 0.979 142 T CB 2.075 70.962 68.868 0.031 0.000 0.967 142 T HN -0.137 nan 8.240 nan 0.000 0.441 143 L N 5.334 126.636 121.223 0.131 0.000 2.287 143 L HA 0.671 5.011 4.340 0.001 0.000 0.287 143 L C -1.344 175.617 176.870 0.151 0.000 1.022 143 L CA -0.478 54.437 54.840 0.124 0.000 0.814 143 L CB 0.443 42.570 42.059 0.114 0.000 1.217 143 L HN 0.587 nan 8.230 nan 0.000 0.420 144 L N 5.154 126.470 121.223 0.155 0.000 2.346 144 L HA 0.669 5.010 4.340 0.001 0.000 0.274 144 L C -0.923 176.073 176.870 0.211 0.000 1.007 144 L CA -0.669 54.355 54.840 0.307 0.000 0.818 144 L CB 1.994 44.335 42.059 0.471 0.000 1.284 144 L HN 0.696 nan 8.230 nan 0.000 0.424 145 C N 1.731 121.192 119.300 0.270 0.000 2.705 145 C HA 0.395 4.856 4.460 0.001 0.000 0.369 145 C C -0.859 174.146 174.990 0.026 0.000 1.069 145 C CA -0.491 58.550 59.018 0.038 0.000 1.260 145 C CB 1.108 28.817 27.740 -0.051 0.000 1.764 145 C HN 0.898 nan 8.230 nan 0.000 0.469 146 D N 4.988 125.249 120.400 -0.231 0.000 2.943 146 D HA 0.455 5.095 4.640 0.001 0.000 0.347 146 D C -0.309 175.875 176.300 -0.192 0.000 1.305 146 D CA 0.065 53.882 54.000 -0.305 0.000 0.870 146 D CB -0.061 40.138 40.800 -1.003 0.000 1.081 146 D HN 0.622 nan 8.370 nan 0.000 0.492 147 I N 0.088 120.586 120.570 -0.121 0.000 2.493 147 I HA 0.721 4.891 4.170 0.001 0.000 0.298 147 I C 0.394 176.484 176.117 -0.045 0.000 0.998 147 I CA -0.755 60.495 61.300 -0.083 0.000 1.137 147 I CB 2.334 40.276 38.000 -0.096 0.000 1.310 147 I HN 0.251 nan 8.210 nan 0.000 0.445 148 G N 4.586 113.379 108.800 -0.012 0.000 2.040 148 G HA2 0.015 3.975 3.960 0.001 0.000 0.195 148 G HA3 0.015 3.975 3.960 0.001 0.000 0.195 148 G C -1.175 173.746 174.900 0.035 0.000 2.245 148 G CA -0.790 44.314 45.100 0.007 0.000 0.911 148 G HN 0.676 nan 8.290 nan 0.000 0.566 149 E N 2.338 122.569 120.200 0.051 0.000 2.180 149 E HA 0.494 4.844 4.350 0.001 0.000 0.283 149 E C 0.682 177.325 176.600 0.071 0.000 1.061 149 E CA -0.441 55.998 56.400 0.064 0.000 0.861 149 E CB 0.542 30.286 29.700 0.073 0.000 1.056 149 E HN 0.304 nan 8.360 nan 0.000 0.407 150 S N 2.683 118.436 115.700 0.088 0.000 2.563 150 S HA 0.103 4.574 4.470 0.001 0.000 0.284 150 S C -0.196 174.457 174.600 0.088 0.000 1.331 150 S CA -0.114 58.154 58.200 0.114 0.000 1.047 150 S CB 1.080 64.365 63.200 0.143 0.000 0.859 150 S HN 0.531 nan 8.310 nan 0.000 0.514 151 S N 0.208 115.966 115.700 0.097 0.000 2.541 151 S HA 0.388 4.858 4.470 0.001 0.000 0.271 151 S C 0.961 175.594 174.600 0.054 0.000 1.133 151 S CA -0.228 58.008 58.200 0.061 0.000 0.876 151 S CB 1.294 64.525 63.200 0.052 0.000 1.105 151 S HN 0.727 nan 8.310 nan 0.000 0.470 152 S N 2.315 118.020 115.700 0.009 0.000 2.419 152 S HA 0.007 4.477 4.470 0.001 0.000 0.233 152 S C 0.992 175.589 174.600 -0.005 0.000 1.016 152 S CA 0.965 59.150 58.200 -0.024 0.000 0.974 152 S CB -0.377 62.787 63.200 -0.060 0.000 0.786 152 S HN 0.768 nan 8.310 nan 0.000 0.492 153 S N 1.661 117.372 115.700 0.018 0.000 2.465 153 S HA 0.370 4.841 4.470 0.001 0.000 0.279 153 S C 1.278 175.925 174.600 0.078 0.000 1.201 153 S CA -0.155 58.064 58.200 0.031 0.000 1.053 153 S CB 0.868 64.080 63.200 0.020 0.000 0.953 153 S HN 0.547 nan 8.310 nan 0.000 0.488 154 S N 4.665 120.429 115.700 0.107 0.000 2.402 154 S HA -0.088 4.383 4.470 0.001 0.000 0.229 154 S C 1.742 176.412 174.600 0.116 0.000 1.021 154 S CA 1.101 59.424 58.200 0.205 0.000 0.974 154 S CB -0.631 62.732 63.200 0.272 0.000 0.800 154 S HN 0.570 nan 8.310 nan 0.000 0.484 155 V N 2.397 122.352 119.914 0.067 0.000 2.295 155 V HA -0.179 3.941 4.120 0.001 0.000 0.246 155 V C 2.871 178.975 176.094 0.016 0.000 1.049 155 V CA 2.360 64.679 62.300 0.031 0.000 1.024 155 V CB -1.462 30.373 31.823 0.020 0.000 0.648 155 V HN 0.601 nan 8.190 nan 0.000 0.447 156 T N -0.635 113.933 114.554 0.024 0.000 2.777 156 T HA -0.156 4.195 4.350 0.001 0.000 0.266 156 T C 1.794 176.503 174.700 0.015 0.000 1.040 156 T CA 1.365 63.474 62.100 0.016 0.000 1.141 156 T CB -0.217 68.663 68.868 0.020 0.000 0.868 156 T HN 0.573 nan 8.240 nan 0.000 0.444 157 E N 0.608 120.832 120.200 0.039 0.000 2.110 157 E HA -0.072 4.279 4.350 0.001 0.000 0.193 157 E C 2.551 179.122 176.600 -0.047 0.000 0.988 157 E CA 0.944 57.362 56.400 0.029 0.000 0.804 157 E CB -0.325 29.440 29.700 0.108 0.000 0.745 157 E HN 0.552 nan 8.360 nan 0.000 0.458 158 G N 1.511 110.271 108.800 -0.066 0.000 2.402 158 G HA2 -0.265 3.695 3.960 0.001 0.000 0.216 158 G HA3 -0.265 3.695 3.960 0.001 0.000 0.216 158 G C 1.334 176.189 174.900 -0.076 0.000 1.162 158 G CA 0.522 45.556 45.100 -0.110 0.000 0.777 158 G HN 0.219 nan 8.290 nan 0.000 0.539 159 E N 0.302 120.473 120.200 -0.048 0.000 2.051 159 E HA -0.090 4.261 4.350 0.001 0.000 0.192 159 E C 2.743 179.313 176.600 -0.050 0.000 0.991 159 E CA 0.631 57.004 56.400 -0.045 0.000 0.799 159 E CB -0.132 29.549 29.700 -0.033 0.000 0.748 159 E HN 0.320 nan 8.360 nan 0.000 0.449 160 R N 0.281 120.759 120.500 -0.036 0.000 2.096 160 R HA -0.072 4.268 4.340 0.001 0.000 0.235 160 R C 2.421 178.704 176.300 -0.029 0.000 1.127 160 R CA 1.597 57.682 56.100 -0.026 0.000 0.968 160 R CB -0.289 30.011 30.300 0.001 0.000 0.861 160 R HN 0.123 nan 8.270 nan 0.000 0.440 161 T N 0.760 115.284 114.554 -0.050 0.000 2.777 161 T HA -0.098 4.252 4.350 0.001 0.000 0.266 161 T C 2.045 176.707 174.700 -0.064 0.000 1.040 161 T CA 1.526 63.586 62.100 -0.067 0.000 1.141 161 T CB -0.203 68.596 68.868 -0.116 0.000 0.868 161 T HN 0.240 nan 8.240 nan 0.000 0.444 162 V N 0.741 120.614 119.914 -0.069 0.000 2.515 162 V HA -0.038 4.082 4.120 0.001 0.000 0.250 162 V C 2.384 178.452 176.094 -0.043 0.000 1.058 162 V CA 1.565 63.828 62.300 -0.061 0.000 1.064 162 V CB -0.828 30.959 31.823 -0.061 0.000 0.675 162 V HN 0.269 nan 8.190 nan 0.000 0.461 163 R N 0.093 120.562 120.500 -0.051 0.000 2.075 163 R HA -0.059 4.282 4.340 0.001 0.000 0.232 163 R C 2.257 178.572 176.300 0.024 0.000 1.126 163 R CA 1.773 57.832 56.100 -0.069 0.000 0.963 163 R CB -0.336 29.860 30.300 -0.173 0.000 0.858 163 R HN 0.487 nan 8.270 nan 0.000 0.435 164 V N 1.395 121.350 119.914 0.069 0.000 2.295 164 V HA -0.255 3.865 4.120 0.001 0.000 0.246 164 V C 2.339 178.465 176.094 0.053 0.000 1.049 164 V CA 1.688 64.058 62.300 0.117 0.000 1.024 164 V CB -0.350 31.502 31.823 0.049 0.000 0.648 164 V HN 0.349 nan 8.190 nan 0.000 0.447 165 L N -0.083 121.144 121.223 0.007 0.000 2.083 165 L HA -0.187 4.154 4.340 0.001 0.000 0.209 165 L C 2.478 179.359 176.870 0.019 0.000 1.083 165 L CA 1.904 56.736 54.840 -0.012 0.000 0.752 165 L CB -0.737 41.285 42.059 -0.062 0.000 0.899 165 L HN 0.468 nan 8.230 nan 0.000 0.433 166 D N -0.294 120.122 120.400 0.027 0.000 2.117 166 D HA -0.173 4.468 4.640 0.001 0.000 0.197 166 D C 1.846 178.200 176.300 0.090 0.000 0.987 166 D CA 1.800 55.825 54.000 0.042 0.000 0.829 166 D CB 0.310 41.121 40.800 0.019 0.000 0.961 166 D HN 0.244 nan 8.370 nan 0.000 0.460 167 T N 0.160 114.794 114.554 0.133 0.000 2.770 167 T HA -0.076 4.275 4.350 0.001 0.000 0.263 167 T C 2.148 176.990 174.700 0.237 0.000 1.039 167 T CA 0.775 63.003 62.100 0.213 0.000 1.142 167 T CB -0.205 68.842 68.868 0.299 0.000 0.868 167 T HN -0.010 nan 8.240 nan 0.000 0.435 168 V N 1.606 121.591 119.914 0.118 0.000 2.392 168 V HA -0.187 3.933 4.120 0.001 0.000 0.249 168 V C 2.488 178.635 176.094 0.090 0.000 1.059 168 V CA 1.864 64.206 62.300 0.070 0.000 1.051 168 V CB -0.579 31.232 31.823 -0.020 0.000 0.658 168 V HN 0.576 nan 8.190 nan 0.000 0.455 169 E N 0.189 120.432 120.200 0.073 0.000 2.160 169 E HA -0.261 4.089 4.350 0.001 0.000 0.195 169 E C 2.206 178.857 176.600 0.085 0.000 0.991 169 E CA 1.270 57.711 56.400 0.068 0.000 0.810 169 E CB -0.020 29.761 29.700 0.136 0.000 0.742 169 E HN 0.611 nan 8.360 nan 0.000 0.466 170 K N -0.448 120.023 120.400 0.118 0.000 2.097 170 K HA -0.164 4.156 4.320 0.001 0.000 0.206 170 K C 1.793 178.369 176.600 -0.039 0.000 1.049 170 K CA 1.605 57.911 56.287 0.031 0.000 0.933 170 K CB -0.198 32.295 32.500 -0.012 0.000 0.717 170 K HN 0.264 nan 8.250 nan 0.000 0.442 171 W N 1.280 122.529 121.300 -0.086 0.000 2.409 171 W HA 0.014 4.674 4.660 0.000 0.000 0.299 171 W C 1.830 178.257 176.519 -0.152 0.000 1.203 171 W CA 0.448 57.733 57.345 -0.100 0.000 1.298 171 W CB -0.538 28.865 29.460 -0.095 0.000 1.127 171 W HN -0.066 nan 8.180 nan 0.000 0.528 172 L N 0.135 121.314 121.223 -0.073 0.000 2.131 172 L HA -0.140 4.201 4.340 0.001 0.000 0.210 172 L C 2.464 179.158 176.870 -0.293 0.000 1.092 172 L CA 1.148 55.728 54.840 -0.434 0.000 0.759 172 L CB -1.183 40.165 42.059 -1.185 0.000 0.903 172 L HN -0.013 nan 8.230 nan 0.000 0.435 173 A N -1.253 121.533 122.820 -0.057 0.000 2.172 173 A HA -0.155 4.165 4.320 0.001 0.000 0.216 173 A C 2.180 179.813 177.584 0.082 0.000 1.154 173 A CA 1.114 53.247 52.037 0.161 0.000 0.701 173 A CB -0.868 18.227 19.000 0.159 0.000 0.789 173 A HN 0.554 nan 8.150 nan 0.000 0.465 174 C N -1.130 118.179 119.300 0.015 0.000 2.539 174 C HA 0.446 4.906 4.460 0.001 0.000 0.268 174 C C 1.466 176.480 174.990 0.040 0.000 1.395 174 C CA 0.407 59.426 59.018 0.000 0.000 1.757 174 C CB -1.488 26.223 27.740 -0.048 0.000 1.851 174 C HN 1.138 nan 8.230 nan 0.000 0.545 175 G N 0.966 109.806 108.800 0.067 0.000 3.251 175 G HA2 0.130 4.090 3.960 0.001 0.000 0.680 175 G HA3 0.130 4.090 3.960 0.001 0.000 0.680 175 G C -0.748 174.200 174.900 0.081 0.000 1.129 175 G CA -0.026 45.130 45.100 0.092 0.000 0.994 175 G HN 1.136 nan 8.290 nan 0.000 0.450 176 V N -0.458 119.513 119.914 0.095 0.000 2.789 176 V HA 0.828 4.948 4.120 0.001 0.000 0.311 176 V C 0.515 176.687 176.094 0.131 0.000 1.073 176 V CA -0.375 61.990 62.300 0.107 0.000 0.921 176 V CB 2.239 34.132 31.823 0.116 0.000 1.009 176 V HN 0.362 nan 8.190 nan 0.000 0.426 177 D N 1.734 122.189 120.400 0.092 0.000 2.162 177 D HA 0.074 4.714 4.640 0.001 0.000 0.205 177 D C 0.217 176.522 176.300 0.009 0.000 0.964 177 D CA 1.342 55.377 54.000 0.058 0.000 0.847 177 D CB 0.235 41.051 40.800 0.027 0.000 0.988 177 D HN 0.731 nan 8.370 nan 0.000 0.480 178 N N 0.138 118.844 118.700 0.010 0.000 2.240 178 N HA 0.454 5.194 4.740 0.001 0.000 0.302 178 N C -0.780 174.737 175.510 0.012 0.000 1.106 178 N CA -0.504 52.485 53.050 -0.102 0.000 0.778 178 N CB 2.476 40.916 38.487 -0.077 0.000 1.431 178 N HN -0.039 nan 8.380 nan 0.000 0.479 179 F N -1.670 118.228 119.950 -0.087 0.000 2.678 179 F HA 0.639 5.166 4.527 -0.000 0.000 0.308 179 F C -1.239 174.489 175.800 -0.121 0.000 1.118 179 F CA -1.247 56.694 58.000 -0.098 0.000 0.959 179 F CB 1.040 39.951 39.000 -0.148 0.000 1.305 179 F HN 0.464 nan 8.300 nan 0.000 0.443 180 C N 3.459 122.906 119.300 0.245 0.000 2.679 180 C HA 0.829 5.289 4.460 0.001 0.000 0.354 180 C C -1.662 173.567 174.990 0.397 0.000 1.067 180 C CA -0.367 58.756 59.018 0.175 0.000 1.317 180 C CB 0.222 27.946 27.740 -0.027 0.000 1.843 180 C HN 0.846 nan 8.230 nan 0.000 0.459 181 V N 6.325 126.475 119.914 0.395 0.000 2.487 181 V HA 0.440 4.560 4.120 0.001 0.000 0.298 181 V C 0.090 176.300 176.094 0.194 0.000 1.028 181 V CA -0.653 61.840 62.300 0.323 0.000 0.860 181 V CB 1.791 33.749 31.823 0.224 0.000 0.991 181 V HN 0.823 nan 8.190 nan 0.000 0.427 182 K N 3.438 123.848 120.400 0.015 0.000 2.412 182 K HA 0.380 4.700 4.320 0.001 0.000 0.281 182 K C -0.963 175.472 176.600 -0.276 0.000 1.027 182 K CA -0.097 55.867 56.287 -0.540 0.000 0.989 182 K CB 0.905 33.168 32.500 -0.396 0.000 0.935 182 K HN 0.492 nan 8.250 nan 0.000 0.475 183 V N 7.500 127.229 119.914 -0.308 0.000 2.305 183 V HA 0.025 4.146 4.120 0.001 0.000 0.275 183 V C 0.924 176.933 176.094 -0.142 0.000 1.020 183 V CA -0.596 61.610 62.300 -0.157 0.000 0.811 183 V CB 0.819 32.581 31.823 -0.101 0.000 1.031 183 V HN 0.863 nan 8.190 nan 0.000 0.439 184 L N 5.125 126.284 121.223 -0.107 0.000 1.990 184 L HA 0.015 4.355 4.340 0.001 0.000 0.213 184 L C 1.452 178.309 176.870 -0.022 0.000 1.072 184 L CA 2.606 57.423 54.840 -0.039 0.000 0.755 184 L CB 0.001 42.053 42.059 -0.012 0.000 0.889 184 L HN 0.676 nan 8.230 nan 0.000 0.432 185 A N -0.645 122.078 122.820 -0.163 0.000 2.938 185 A HA 0.514 4.834 4.320 0.001 0.000 0.344 185 A C -1.864 175.374 177.584 -0.577 0.000 1.142 185 A CA -0.867 50.895 52.037 -0.459 0.000 0.841 185 A CB -0.095 18.510 19.000 -0.657 0.000 1.083 185 A HN 0.336 nan 8.150 nan 0.000 0.479 186 P HA -0.160 nan 4.420 nan 0.000 0.230 186 P C 0.805 177.916 177.300 -0.315 0.000 1.158 186 P CA 0.990 63.922 63.100 -0.279 0.000 0.769 186 P CB -0.223 31.397 31.700 -0.133 0.000 0.807 187 Y N -2.596 117.483 120.300 -0.368 0.000 2.516 187 Y HA 0.227 4.778 4.550 0.001 0.000 0.291 187 Y C 1.187 177.019 175.900 -0.113 0.000 1.131 187 Y CA -0.511 57.415 58.100 -0.290 0.000 1.281 187 Y CB -1.198 37.034 38.460 -0.379 0.000 1.013 187 Y HN -0.255 nan 8.280 nan 0.000 0.554 188 M N 2.605 121.920 119.600 -0.475 0.000 2.219 188 M HA 0.130 4.610 4.480 0.001 0.000 0.353 188 M C -1.561 174.671 176.300 -0.114 0.000 1.304 188 M CA -2.736 52.428 55.300 -0.226 0.000 1.115 188 M CB 0.537 32.948 32.600 -0.314 0.000 1.664 188 M HN -0.001 nan 8.290 nan 0.000 0.459 189 P HA -0.208 nan 4.420 nan 0.000 0.217 189 P C 0.638 177.912 177.300 -0.043 0.000 1.162 189 P CA 1.546 64.632 63.100 -0.023 0.000 0.901 189 P CB 0.222 31.922 31.700 -0.001 0.000 0.793 190 D N -1.255 119.114 120.400 -0.052 0.000 2.144 190 D HA -0.098 4.542 4.640 0.001 0.000 0.199 190 D C 1.990 178.245 176.300 -0.075 0.000 0.984 190 D CA 0.871 54.838 54.000 -0.055 0.000 0.834 190 D CB -0.912 39.857 40.800 -0.051 0.000 0.955 190 D HN 0.007 nan 8.370 nan 0.000 0.465 191 V N 0.923 120.773 119.914 -0.106 0.000 2.295 191 V HA -0.201 3.919 4.120 0.001 0.000 0.246 191 V C 2.448 178.473 176.094 -0.115 0.000 1.049 191 V CA 0.948 63.171 62.300 -0.128 0.000 1.024 191 V CB -0.459 31.253 31.823 -0.185 0.000 0.648 191 V HN 0.136 nan 8.190 nan 0.000 0.447 192 L N 0.463 121.627 121.223 -0.098 0.000 2.013 192 L HA -0.214 4.126 4.340 0.001 0.000 0.212 192 L C 2.436 179.273 176.870 -0.055 0.000 1.073 192 L CA 2.029 56.828 54.840 -0.068 0.000 0.753 192 L CB -0.745 41.290 42.059 -0.041 0.000 0.890 192 L HN 0.414 nan 8.230 nan 0.000 0.432 193 E N -1.125 119.046 120.200 -0.049 0.000 2.106 193 E HA -0.254 4.096 4.350 0.001 0.000 0.192 193 E C 2.074 178.643 176.600 -0.052 0.000 0.984 193 E CA 0.982 57.359 56.400 -0.039 0.000 0.806 193 E CB -0.062 29.620 29.700 -0.029 0.000 0.750 193 E HN 0.254 nan 8.360 nan 0.000 0.458 194 K N 1.403 121.761 120.400 -0.070 0.000 2.057 194 K HA -0.088 4.232 4.320 0.001 0.000 0.206 194 K C 1.875 178.403 176.600 -0.120 0.000 1.050 194 K CA 0.937 57.176 56.287 -0.080 0.000 0.935 194 K CB -0.229 32.220 32.500 -0.085 0.000 0.715 194 K HN 0.056 nan 8.250 nan 0.000 0.439 195 L N 0.528 121.660 121.223 -0.152 0.000 2.046 195 L HA -0.177 4.163 4.340 0.001 0.000 0.208 195 L C 2.255 179.046 176.870 -0.132 0.000 1.077 195 L CA 1.601 56.304 54.840 -0.227 0.000 0.747 195 L CB -0.411 41.535 42.059 -0.188 0.000 0.896 195 L HN 0.312 nan 8.230 nan 0.000 0.432 196 E N 0.025 120.187 120.200 -0.063 0.000 2.110 196 E HA -0.248 4.103 4.350 0.001 0.000 0.193 196 E C 2.241 178.832 176.600 -0.015 0.000 0.988 196 E CA 1.042 57.432 56.400 -0.016 0.000 0.804 196 E CB -0.088 29.609 29.700 -0.005 0.000 0.745 196 E HN 0.437 nan 8.360 nan 0.000 0.458 197 L N 0.744 121.946 121.223 -0.034 0.000 2.072 197 L HA -0.135 4.205 4.340 0.001 0.000 0.205 197 L C 2.188 179.040 176.870 -0.029 0.000 1.079 197 L CA 0.903 55.723 54.840 -0.032 0.000 0.752 197 L CB -0.003 42.035 42.059 -0.035 0.000 0.906 197 L HN 0.136 nan 8.230 nan 0.000 0.436 198 L N -0.403 120.806 121.223 -0.024 0.000 2.083 198 L HA -0.248 4.093 4.340 0.001 0.000 0.209 198 L C 2.639 179.617 176.870 0.181 0.000 1.083 198 L CA 1.452 56.337 54.840 0.076 0.000 0.752 198 L CB -0.472 41.560 42.059 -0.044 0.000 0.899 198 L HN 0.452 nan 8.230 nan 0.000 0.433 199 Q N 0.310 120.189 119.800 0.132 0.000 2.124 199 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 199 Q C 2.254 178.338 176.000 0.140 0.000 0.977 199 Q CA 1.476 57.417 55.803 0.230 0.000 0.850 199 Q CB 0.107 28.951 28.738 0.176 0.000 0.901 199 Q HN 0.374 nan 8.270 nan 0.000 0.429 200 R N -0.674 119.856 120.500 0.049 0.000 2.236 200 R HA -0.004 4.337 4.340 0.001 0.000 0.208 200 R C 2.222 178.482 176.300 -0.067 0.000 1.036 200 R CA 0.888 56.990 56.100 0.003 0.000 1.001 200 R CB 0.029 30.320 30.300 -0.014 0.000 0.896 200 R HN 0.158 nan 8.270 nan 0.000 0.464 201 R N -0.582 119.824 120.500 -0.157 0.000 2.105 201 R HA 0.069 4.409 4.340 0.001 0.000 0.214 201 R C 0.632 176.590 176.300 -0.570 0.000 1.091 201 R CA 0.969 56.791 56.100 -0.464 0.000 1.007 201 R CB 0.363 30.207 30.300 -0.760 0.000 0.912 201 R HN 0.132 nan 8.270 nan 0.000 0.450 202 F N -0.572 119.469 119.950 0.152 0.000 2.746 202 F HA 0.389 4.916 4.527 0.000 0.000 0.320 202 F C 0.951 176.924 175.800 0.289 0.000 1.097 202 F CA 0.101 58.224 58.000 0.205 0.000 1.195 202 F CB 1.359 40.461 39.000 0.170 0.000 1.056 202 F HN 0.264 nan 8.300 nan 0.000 0.562 203 G N 0.784 109.816 108.800 0.386 0.000 2.584 203 G HA2 0.260 4.220 3.960 0.001 0.000 0.229 203 G HA3 0.260 4.220 3.960 0.001 0.000 0.229 203 G C 0.332 175.503 174.900 0.452 0.000 1.320 203 G CA -0.364 44.933 45.100 0.329 0.000 0.891 203 G HN 1.270 nan 8.290 nan 0.000 0.573 204 G N -2.726 106.244 108.800 0.284 0.000 2.741 204 G HA2 0.448 4.409 3.960 0.001 0.000 0.222 204 G HA3 0.448 4.409 3.960 0.001 0.000 0.222 204 G C 0.406 175.518 174.900 0.352 0.000 1.364 204 G CA 1.120 46.361 45.100 0.235 0.000 0.866 204 G HN 2.927 nan 8.290 nan 0.000 0.555 205 T N -2.555 112.217 114.554 0.364 0.000 2.677 205 T HA 0.649 5.000 4.350 0.001 0.000 0.305 205 T C -0.759 174.156 174.700 0.359 0.000 1.569 205 T CA 0.712 63.026 62.100 0.358 0.000 0.984 205 T CB 0.904 69.910 68.868 0.231 0.000 1.629 205 T HN 2.185 nan 8.240 nan 0.000 0.494 206 V N 1.518 121.588 119.914 0.259 0.000 2.427 206 V HA 0.803 4.923 4.120 0.001 0.000 0.286 206 V C -0.644 175.532 176.094 0.137 0.000 1.034 206 V CA -0.755 61.670 62.300 0.208 0.000 0.893 206 V CB 1.120 33.038 31.823 0.159 0.000 0.982 206 V HN 0.686 nan 8.190 nan 0.000 0.452 207 I N 3.527 124.167 120.570 0.117 0.000 2.569 207 I HA 0.579 4.749 4.170 0.001 0.000 0.296 207 I C -0.073 176.191 176.117 0.245 0.000 1.028 207 I CA -0.781 60.574 61.300 0.092 0.000 1.082 207 I CB 1.993 39.903 38.000 -0.149 0.000 1.264 207 I HN 0.805 nan 8.210 nan 0.000 0.429 208 R N 4.707 125.303 120.500 0.162 0.000 2.234 208 R HA 0.221 4.562 4.340 0.001 0.000 0.324 208 R C -0.291 175.986 176.300 -0.037 0.000 1.054 208 R CA -0.063 56.100 56.100 0.106 0.000 0.912 208 R CB 0.239 30.538 30.300 -0.002 0.000 1.030 208 R HN 0.585 nan 8.270 nan 0.000 0.455 209 N N 5.847 124.496 118.700 -0.085 0.000 2.458 209 N HA 0.130 4.871 4.740 0.001 0.000 0.270 209 N C -1.810 173.306 175.510 -0.656 0.000 1.102 209 N CA -1.773 50.890 53.050 -0.645 0.000 0.967 209 N CB 1.435 39.575 38.487 -0.578 0.000 1.078 209 N HN 0.479 nan 8.380 nan 0.000 0.471 210 P HA -0.089 nan 4.420 nan 0.000 0.225 210 P C 1.189 178.222 177.300 -0.445 0.000 1.148 210 P CA 0.843 63.578 63.100 -0.608 0.000 0.779 210 P CB 0.455 31.768 31.700 -0.644 0.000 0.780 211 L N -0.937 119.993 121.223 -0.489 0.000 2.554 211 L HA 0.058 4.398 4.340 0.001 0.000 0.226 211 L C 1.125 177.885 176.870 -0.183 0.000 1.137 211 L CA 0.177 54.840 54.840 -0.295 0.000 0.863 211 L CB -0.422 41.471 42.059 -0.278 0.000 0.985 211 L HN -0.136 nan 8.230 nan 0.000 0.451 212 S N 0.249 115.846 115.700 -0.171 0.000 2.576 212 S HA 0.251 4.721 4.470 0.001 0.000 0.276 212 S C 0.427 174.974 174.600 -0.088 0.000 1.339 212 S CA -0.468 57.695 58.200 -0.063 0.000 1.039 212 S CB 0.690 63.893 63.200 0.005 0.000 0.902 212 S HN 0.211 nan 8.310 nan 0.000 0.516 213 R N 1.714 122.184 120.500 -0.050 0.000 2.615 213 R HA 0.194 4.535 4.340 0.001 0.000 0.270 213 R C 0.838 177.079 176.300 -0.099 0.000 1.081 213 R CA -0.632 55.416 56.100 -0.088 0.000 1.154 213 R CB 0.226 30.494 30.300 -0.053 0.000 1.063 213 R HN 0.558 nan 8.270 nan 0.000 0.519 214 N N 0.436 119.005 118.700 -0.218 0.000 2.453 214 N HA -0.117 4.623 4.740 0.001 0.000 0.183 214 N C 1.167 176.723 175.510 0.077 0.000 1.041 214 N CA 1.203 54.096 53.050 -0.262 0.000 0.900 214 N CB -0.055 37.943 38.487 -0.815 0.000 0.961 214 N HN 0.528 nan 8.380 nan 0.000 0.443 215 S N -1.357 114.391 115.700 0.079 0.000 2.555 215 S HA 0.004 4.475 4.470 0.001 0.000 0.230 215 S C 0.963 175.870 174.600 0.513 0.000 0.978 215 S CA 0.095 58.502 58.200 0.345 0.000 0.934 215 S CB 0.031 63.361 63.200 0.217 0.000 0.766 215 S HN 0.188 nan 8.310 nan 0.000 0.533 216 T N -0.133 114.658 114.554 0.395 0.000 2.900 216 T HA 0.386 4.736 4.350 0.001 0.000 0.295 216 T C -0.470 174.350 174.700 0.200 0.000 1.044 216 T CA -0.735 61.604 62.100 0.398 0.000 0.995 216 T CB 1.631 70.650 68.868 0.251 0.000 1.072 216 T HN 0.347 nan 8.240 nan 0.000 0.473 217 H N 1.888 121.000 119.070 0.071 0.000 2.517 217 H HA 0.306 4.863 4.556 0.001 0.000 0.282 217 H C 0.803 176.123 175.328 -0.013 0.000 1.023 217 H CA -0.267 55.663 56.048 -0.196 0.000 1.169 217 H CB 0.340 29.954 29.762 -0.247 0.000 1.454 217 H HN 0.728 nan 8.280 nan 0.000 0.556 218 E N 1.106 121.419 120.200 0.188 0.000 2.481 218 E HA -0.009 4.341 4.350 0.001 0.000 0.263 218 E C -0.641 176.036 176.600 0.127 0.000 0.992 218 E CA 0.433 56.897 56.400 0.107 0.000 0.938 218 E CB 0.855 30.599 29.700 0.074 0.000 0.933 218 E HN 0.356 nan 8.360 nan 0.000 0.453 219 M N 2.012 121.650 119.600 0.064 0.000 2.618 219 M HA 0.367 4.848 4.480 0.001 0.000 0.281 219 M C -1.602 174.738 176.300 0.067 0.000 1.267 219 M CA -0.916 54.493 55.300 0.181 0.000 0.845 219 M CB 2.195 34.889 32.600 0.157 0.000 1.732 219 M HN 0.491 nan 8.290 nan 0.000 0.461 220 Y N 0.211 120.616 120.300 0.174 0.000 2.364 220 Y HA 0.379 4.929 4.550 0.000 0.000 0.340 220 Y C -0.800 175.154 175.900 0.091 0.000 0.975 220 Y CA -0.695 57.472 58.100 0.110 0.000 1.089 220 Y CB 1.046 39.484 38.460 -0.038 0.000 1.192 220 Y HN 0.412 nan 8.280 nan 0.000 0.454 221 Y N 5.161 125.537 120.300 0.126 0.000 2.486 221 Y HA 0.484 5.034 4.550 0.000 0.000 0.348 221 Y C -0.471 175.605 175.900 0.294 0.000 1.000 221 Y CA -1.223 56.984 58.100 0.179 0.000 1.253 221 Y CB -0.037 38.504 38.460 0.135 0.000 1.140 221 Y HN 0.363 nan 8.280 nan 0.000 0.526 222 V N 2.667 122.597 119.914 0.025 0.000 2.914 222 V HA 0.554 4.674 4.120 0.001 0.000 0.314 222 V C 0.404 176.162 176.094 -0.559 0.000 1.084 222 V CA -0.141 62.007 62.300 -0.254 0.000 0.963 222 V CB 1.558 33.217 31.823 -0.273 0.000 1.025 222 V HN 0.721 nan 8.190 nan 0.000 0.432 223 S N 1.188 116.226 115.700 -1.103 0.000 2.501 223 S HA 0.115 4.585 4.470 0.001 0.000 0.220 223 S C 1.600 175.963 174.600 -0.395 0.000 0.997 223 S CA 0.711 58.277 58.200 -1.056 0.000 0.919 223 S CB -0.127 62.250 63.200 -1.372 0.000 0.778 223 S HN 1.543 nan 8.310 nan 0.000 0.523 224 G N 0.645 109.302 108.800 -0.238 0.000 2.848 224 G HA2 0.539 4.500 3.960 0.001 0.000 0.208 224 G HA3 0.539 4.500 3.960 0.001 0.000 0.208 224 G C 0.208 175.104 174.900 -0.006 0.000 1.152 224 G CA 0.349 45.389 45.100 -0.099 0.000 0.789 224 G HN 0.871 nan 8.290 nan 0.000 0.531 225 A N -0.482 122.373 122.820 0.058 0.000 2.609 225 A HA 0.883 5.204 4.320 0.001 0.000 0.291 225 A C -1.337 176.318 177.584 0.118 0.000 1.096 225 A CA -0.966 51.144 52.037 0.121 0.000 0.684 225 A CB 1.451 20.625 19.000 0.291 0.000 1.282 225 A HN 0.125 nan 8.150 nan 0.000 0.412 226 R N 0.263 120.836 120.500 0.121 0.000 2.515 226 R HA 0.749 5.090 4.340 0.001 0.000 0.291 226 R C -0.635 175.742 176.300 0.128 0.000 1.046 226 R CA 0.154 56.331 56.100 0.128 0.000 0.914 226 R CB 1.883 32.243 30.300 0.101 0.000 1.191 226 R HN 1.204 nan 8.270 nan 0.000 0.435 227 S N 0.615 116.402 115.700 0.146 0.000 2.643 227 S HA 0.418 4.888 4.470 0.001 0.000 0.270 227 S C -1.170 173.518 174.600 0.148 0.000 1.166 227 S CA -1.189 57.096 58.200 0.142 0.000 0.815 227 S CB 1.301 64.606 63.200 0.176 0.000 1.139 227 S HN 0.518 nan 8.310 nan 0.000 0.472 228 N N 0.255 119.044 118.700 0.148 0.000 2.438 228 N HA 0.247 4.987 4.740 0.001 0.000 0.267 228 N C 1.098 176.722 175.510 0.189 0.000 1.222 228 N CA -0.044 53.098 53.050 0.153 0.000 0.930 228 N CB 0.709 39.284 38.487 0.147 0.000 1.083 228 N HN 0.484 nan 8.380 nan 0.000 0.476 229 V N 2.864 122.864 119.914 0.142 0.000 2.295 229 V HA -0.254 3.867 4.120 0.001 0.000 0.246 229 V C 2.056 178.216 176.094 0.110 0.000 1.049 229 V CA 2.026 64.397 62.300 0.119 0.000 1.024 229 V CB -0.860 31.008 31.823 0.075 0.000 0.648 229 V HN 0.778 nan 8.190 nan 0.000 0.447 230 T N 0.181 114.802 114.554 0.112 0.000 2.652 230 T HA -0.231 4.120 4.350 0.001 0.000 0.267 230 T C 1.670 176.445 174.700 0.124 0.000 1.039 230 T CA 2.189 64.350 62.100 0.101 0.000 1.153 230 T CB -0.438 68.490 68.868 0.101 0.000 0.863 230 T HN 0.450 nan 8.240 nan 0.000 0.428 231 F N 1.544 121.525 119.950 0.051 0.000 2.069 231 F HA -0.174 4.354 4.527 0.001 0.000 0.298 231 F C 2.743 178.579 175.800 0.061 0.000 1.113 231 F CA 1.918 59.950 58.000 0.053 0.000 1.214 231 F CB -0.944 38.086 39.000 0.051 0.000 0.978 231 F HN 0.079 nan 8.300 nan 0.000 0.474 232 T N -0.617 113.942 114.554 0.008 0.000 2.867 232 T HA -0.091 4.259 4.350 0.001 0.000 0.268 232 T C 2.069 176.728 174.700 -0.068 0.000 1.057 232 T CA 1.318 63.371 62.100 -0.078 0.000 1.136 232 T CB -0.516 68.426 68.868 0.123 0.000 0.874 232 T HN 0.110 nan 8.240 nan 0.000 0.466 233 V N 2.356 122.270 119.914 -0.001 0.000 2.358 233 V HA -0.121 3.999 4.120 0.001 0.000 0.246 233 V C 2.529 178.645 176.094 0.036 0.000 1.047 233 V CA 1.613 63.943 62.300 0.050 0.000 1.035 233 V CB -0.517 31.330 31.823 0.040 0.000 0.658 233 V HN 0.510 nan 8.190 nan 0.000 0.452 234 N N -0.223 118.445 118.700 -0.053 0.000 2.244 234 N HA -0.141 4.600 4.740 0.001 0.000 0.183 234 N C 1.912 177.326 175.510 -0.160 0.000 1.016 234 N CA 0.942 53.947 53.050 -0.075 0.000 0.866 234 N CB -0.249 38.187 38.487 -0.086 0.000 0.980 234 N HN 0.485 nan 8.380 nan 0.000 0.430 235 Q N 0.286 119.908 119.800 -0.298 0.000 2.084 235 Q HA -0.043 4.297 4.340 0.001 0.000 0.202 235 Q C 1.798 177.694 176.000 -0.173 0.000 0.978 235 Q CA 1.214 56.843 55.803 -0.291 0.000 0.844 235 Q CB -0.722 27.794 28.738 -0.370 0.000 0.898 235 Q HN 0.363 nan 8.270 nan 0.000 0.426 236 T N 0.981 115.448 114.554 -0.144 0.000 2.777 236 T HA -0.078 4.272 4.350 0.001 0.000 0.266 236 T C 2.153 176.656 174.700 -0.328 0.000 1.040 236 T CA 1.345 63.324 62.100 -0.201 0.000 1.141 236 T CB -0.085 68.689 68.868 -0.157 0.000 0.868 236 T HN 0.220 nan 8.240 nan 0.000 0.444 237 S N 1.035 116.613 115.700 -0.204 0.000 2.359 237 S HA -0.088 4.382 4.470 0.001 0.000 0.224 237 S C 2.162 176.672 174.600 -0.149 0.000 1.035 237 S CA 1.030 59.118 58.200 -0.187 0.000 1.018 237 S CB -0.208 63.038 63.200 0.076 0.000 0.876 237 S HN 0.439 nan 8.310 nan 0.000 0.448 238 R N 0.531 120.973 120.500 -0.098 0.000 2.096 238 R HA -0.029 4.312 4.340 0.001 0.000 0.235 238 R C 2.452 178.715 176.300 -0.061 0.000 1.127 238 R CA 1.216 57.281 56.100 -0.058 0.000 0.968 238 R CB -0.531 29.734 30.300 -0.057 0.000 0.861 238 R HN 0.383 nan 8.270 nan 0.000 0.440 239 L N 0.921 122.082 121.223 -0.104 0.000 2.027 239 L HA -0.158 4.182 4.340 0.001 0.000 0.206 239 L C 2.039 178.867 176.870 -0.070 0.000 1.074 239 L CA 1.401 56.188 54.840 -0.088 0.000 0.745 239 L CB -0.151 41.838 42.059 -0.117 0.000 0.898 239 L HN 0.159 nan 8.230 nan 0.000 0.433 240 L N -0.758 120.372 121.223 -0.155 0.000 2.083 240 L HA -0.231 4.109 4.340 0.001 0.000 0.209 240 L C 2.629 179.621 176.870 0.202 0.000 1.083 240 L CA 1.519 56.326 54.840 -0.056 0.000 0.752 240 L CB -0.443 41.306 42.059 -0.516 0.000 0.899 240 L HN 0.373 nan 8.230 nan 0.000 0.433 241 M N -1.054 118.621 119.600 0.125 0.000 2.200 241 M HA -0.173 4.308 4.480 0.001 0.000 0.265 241 M C 2.426 178.789 176.300 0.106 0.000 1.066 241 M CA 1.405 56.805 55.300 0.167 0.000 1.127 241 M CB -0.386 32.284 32.600 0.117 0.000 1.379 241 M HN 0.136 nan 8.290 nan 0.000 0.420 242 R N 0.715 121.259 120.500 0.073 0.000 2.081 242 R HA -0.097 4.243 4.340 0.001 0.000 0.235 242 R C 2.182 178.533 176.300 0.085 0.000 1.131 242 R CA 1.519 57.652 56.100 0.055 0.000 0.960 242 R CB 0.011 30.326 30.300 0.026 0.000 0.856 242 R HN 0.285 nan 8.270 nan 0.000 0.436 243 R N -0.333 120.247 120.500 0.133 0.000 2.115 243 R HA -0.075 4.266 4.340 0.001 0.000 0.230 243 R C 2.283 178.767 176.300 0.306 0.000 1.111 243 R CA 1.470 57.677 56.100 0.179 0.000 0.976 243 R CB -0.188 30.192 30.300 0.134 0.000 0.870 243 R HN 0.314 nan 8.270 nan 0.000 0.445 244 M N 0.256 120.042 119.600 0.309 0.000 2.200 244 M HA -0.126 4.355 4.480 0.001 0.000 0.265 244 M C 2.279 178.587 176.300 0.014 0.000 1.066 244 M CA 1.447 56.763 55.300 0.025 0.000 1.127 244 M CB 0.101 32.503 32.600 -0.330 0.000 1.379 244 M HN -0.046 nan 8.290 nan 0.000 0.420 245 R N -0.120 120.401 120.500 0.035 0.000 2.200 245 R HA -0.050 4.290 4.340 0.001 0.000 0.208 245 R C 0.406 176.725 176.300 0.030 0.000 1.033 245 R CA 0.725 56.836 56.100 0.018 0.000 1.000 245 R CB 0.336 30.647 30.300 0.018 0.000 0.906 245 R HN 0.073 nan 8.270 nan 0.000 0.462 246 R N 1.273 121.804 120.500 0.050 0.000 2.748 246 R HA 0.286 4.626 4.340 0.001 0.000 0.283 246 R C -2.576 173.756 176.300 0.053 0.000 1.507 246 R CA -2.386 53.739 56.100 0.041 0.000 1.666 246 R CB 0.888 31.208 30.300 0.032 0.000 1.237 246 R HN 0.066 nan 8.270 nan 0.000 0.633 247 P HA 0.119 nan 4.420 nan 0.000 0.272 247 P C -0.241 177.078 177.300 0.032 0.000 1.223 247 P CA 0.164 63.305 63.100 0.068 0.000 0.784 247 P CB 1.772 33.516 31.700 0.074 0.000 0.923 248 T N -3.664 110.900 114.554 0.016 0.000 3.200 248 T HA 0.243 4.594 4.350 0.001 0.000 0.259 248 T C 1.280 175.973 174.700 -0.012 0.000 0.855 248 T CA 0.782 62.882 62.100 0.001 0.000 0.865 248 T CB -0.872 67.993 68.868 -0.005 0.000 1.270 248 T HN 0.578 nan 8.240 nan 0.000 0.563 249 G N 2.044 110.829 108.800 -0.026 0.000 2.168 249 G HA2 -0.301 3.660 3.960 0.001 0.000 0.263 249 G HA3 -0.301 3.660 3.960 0.001 0.000 0.263 249 G C 0.022 174.895 174.900 -0.045 0.000 0.977 249 G CA 0.579 45.653 45.100 -0.043 0.000 0.659 249 G HN 0.904 nan 8.290 nan 0.000 0.533 250 K N 0.803 121.179 120.400 -0.040 0.000 2.402 250 K HA 0.492 4.813 4.320 0.001 0.000 0.285 250 K C 0.187 176.756 176.600 -0.051 0.000 1.054 250 K CA -0.096 56.168 56.287 -0.038 0.000 1.001 250 K CB 0.613 33.096 32.500 -0.030 0.000 0.946 250 K HN 0.215 nan 8.250 nan 0.000 0.473 251 V N 4.194 124.079 119.914 -0.048 0.000 2.581 251 V HA 0.410 4.530 4.120 0.001 0.000 0.303 251 V C -0.288 175.779 176.094 -0.046 0.000 1.041 251 V CA -0.835 61.432 62.300 -0.056 0.000 0.907 251 V CB 2.153 33.942 31.823 -0.056 0.000 0.994 251 V HN 0.840 nan 8.190 nan 0.000 0.442 252 T N 5.715 120.238 114.554 -0.051 0.000 2.772 252 T HA 0.561 4.911 4.350 0.001 0.000 0.288 252 T C -0.303 174.371 174.700 -0.042 0.000 0.994 252 T CA -0.232 61.843 62.100 -0.042 0.000 0.951 252 T CB 0.624 69.467 68.868 -0.041 0.000 0.933 252 T HN 0.329 nan 8.240 nan 0.000 0.447 253 L N 3.111 124.314 121.223 -0.033 0.000 2.350 253 L HA 0.634 4.974 4.340 0.001 0.000 0.275 253 L C 0.299 177.154 176.870 -0.026 0.000 1.099 253 L CA -0.496 54.325 54.840 -0.031 0.000 0.808 253 L CB 1.208 43.251 42.059 -0.026 0.000 1.149 253 L HN 0.528 nan 8.230 nan 0.000 0.442 254 E N 1.552 121.736 120.200 -0.026 0.000 2.369 254 E HA 0.599 4.950 4.350 0.001 0.000 0.270 254 E C -1.022 175.568 176.600 -0.016 0.000 0.909 254 E CA -0.694 55.695 56.400 -0.018 0.000 0.775 254 E CB 1.975 31.664 29.700 -0.018 0.000 1.270 254 E HN 0.558 nan 8.360 nan 0.000 0.445 255 A N 2.718 125.533 122.820 -0.009 0.000 2.477 255 A HA 0.238 4.558 4.320 0.001 0.000 0.246 255 A C 0.055 177.635 177.584 -0.007 0.000 1.078 255 A CA -0.059 51.973 52.037 -0.008 0.000 0.770 255 A CB 0.034 19.033 19.000 -0.002 0.000 1.011 255 A HN 0.630 nan 8.150 nan 0.000 0.494 256 D N 1.194 121.586 120.400 -0.013 0.000 2.371 256 D HA 0.307 4.947 4.640 0.001 0.000 0.242 256 D C -0.010 176.293 176.300 0.006 0.000 1.218 256 D CA -0.127 53.868 54.000 -0.008 0.000 0.945 256 D CB 0.918 41.707 40.800 -0.019 0.000 1.137 256 D HN 0.221 nan 8.370 nan 0.000 0.464 257 V N 2.694 122.621 119.914 0.021 0.000 2.614 257 V HA 0.180 4.301 4.120 0.001 0.000 0.291 257 V C 0.241 176.367 176.094 0.053 0.000 1.049 257 V CA -0.288 62.042 62.300 0.051 0.000 1.038 257 V CB 0.903 32.773 31.823 0.079 0.000 0.980 257 V HN 0.356 nan 8.190 nan 0.000 0.481 258 I N 6.138 126.743 120.570 0.059 0.000 2.410 258 I HA 0.436 4.606 4.170 0.001 0.000 0.286 258 I C -0.116 176.046 176.117 0.075 0.000 1.009 258 I CA -0.227 61.104 61.300 0.051 0.000 1.111 258 I CB 1.564 39.584 38.000 0.032 0.000 1.262 258 I HN 0.445 nan 8.210 nan 0.000 0.443 259 L N 7.554 128.827 121.223 0.083 0.000 2.387 259 L HA 0.555 4.895 4.340 0.001 0.000 0.266 259 L C -1.883 175.028 176.870 0.069 0.000 1.059 259 L CA -1.635 53.259 54.840 0.090 0.000 0.801 259 L CB 1.104 43.231 42.059 0.113 0.000 1.223 259 L HN 0.351 nan 8.230 nan 0.000 0.456 260 P HA 0.236 nan 4.420 nan 0.000 0.275 260 P C -0.973 176.371 177.300 0.074 0.000 1.266 260 P CA -0.185 62.949 63.100 0.056 0.000 0.793 260 P CB 0.847 32.573 31.700 0.044 0.000 1.074 261 I N -4.939 115.676 120.570 0.076 0.000 3.067 261 I HA 0.867 5.038 4.170 0.001 0.000 0.312 261 I C 0.156 176.352 176.117 0.132 0.000 1.073 261 I CA -0.851 60.511 61.300 0.102 0.000 1.016 261 I CB 1.653 39.697 38.000 0.073 0.000 1.227 261 I HN 0.701 nan 8.210 nan 0.000 0.456 262 G N 1.850 110.777 108.800 0.211 0.000 2.592 262 G HA2 0.047 4.008 3.960 0.001 0.000 0.684 262 G HA3 0.047 4.008 3.960 0.001 0.000 0.684 262 G C -0.381 174.696 174.900 0.295 0.000 1.291 262 G CA -0.389 44.866 45.100 0.259 0.000 0.891 262 G HN 1.266 nan 8.290 nan 0.000 0.544 263 T N -1.640 113.032 114.554 0.196 0.000 2.918 263 T HA 0.719 5.069 4.350 0.001 0.000 0.283 263 T C 0.379 175.027 174.700 -0.087 0.000 1.001 263 T CA -0.422 61.626 62.100 -0.087 0.000 1.041 263 T CB 1.558 70.344 68.868 -0.138 0.000 1.028 263 T HN 0.711 nan 8.240 nan 0.000 0.511 264 R N 1.696 122.095 120.500 -0.168 0.000 2.229 264 R HA 0.558 4.898 4.340 0.001 0.000 0.332 264 R C -0.000 176.226 176.300 -0.123 0.000 0.989 264 R CA -0.491 55.542 56.100 -0.113 0.000 0.842 264 R CB 1.232 31.461 30.300 -0.119 0.000 1.119 264 R HN 0.956 nan 8.270 nan 0.000 0.456 265 S N 0.840 116.492 115.700 -0.079 0.000 2.851 265 S HA 0.761 5.231 4.470 0.001 0.000 0.317 265 S C -0.201 174.369 174.600 -0.050 0.000 1.144 265 S CA -0.812 57.346 58.200 -0.071 0.000 0.862 265 S CB 1.510 64.676 63.200 -0.055 0.000 1.259 265 S HN 0.285 nan 8.310 nan 0.000 0.564 266 V N 0.000 119.888 119.914 -0.043 0.000 2.409 266 V HA 0.000 4.120 4.120 0.001 0.000 0.244 266 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 266 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556