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 1izl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGLPWYRVHT VLINDPGRLI AAHLMHTALV AGWAGSMALY ELATFDPSDP DATA SEQUENCE VLNPMWRQGM FVLPFMARLG VTGSWSGXXX XXXTGIDPGF WSFEGVALAH DATA SEQUENCE IVLSGLLFLA ACWHWVYWDL ELFRDPRTGE PALDLPKMFG IHLFLAGLLC DATA SEQUENCE FGFGAFHLTG LFGPGMWVSD PXXXXXXXQP VAPEWGPDGF NPYNPGGVVA DATA SEQUENCE HHIAAGIVGI IAGLFHILVR PPQRLYKALR MGNIETVLSS SIAAVFFAAF DATA SEQUENCE VVAGTMWYXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXGGELNGQT FTDPPTVKSY ARKAIFGEIF EFDTETLNSD GIFRTSPRGW DATA SEQUENCE FTFAHAVFAL LFFFGHIWHG ARTLFRDVXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????? VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 G N 0.364 109.160 108.800 -0.006 0.000 2.682 2 G HA2 0.695 4.656 3.960 0.001 0.000 0.221 2 G HA3 0.695 4.656 3.960 0.001 0.000 0.221 2 G C 1.202 176.098 174.900 -0.008 0.000 1.386 2 G CA 2.182 47.278 45.100 -0.006 0.000 0.909 2 G HN 2.668 nan 8.290 nan 0.000 0.558 3 L N -0.866 120.353 121.223 -0.006 0.000 0.585 3 L HA 0.065 4.406 4.340 0.001 0.000 0.356 3 L C -1.901 174.965 176.870 -0.007 0.000 0.995 3 L CA 0.015 54.850 54.840 -0.008 0.000 1.223 3 L CB -2.531 39.517 42.059 -0.018 0.000 0.010 3 L HN 0.666 nan 8.230 nan 0.000 0.091 4 P HA 0.489 nan 4.420 nan 0.000 0.271 4 P C 1.234 178.532 177.300 -0.003 0.000 1.216 4 P CA 2.045 65.146 63.100 0.003 0.000 0.771 4 P CB 0.408 32.117 31.700 0.014 0.000 0.864 5 W N 0.025 121.326 121.300 0.001 0.000 1.437 5 W HA -0.278 4.383 4.660 0.001 0.000 0.269 5 W C 0.944 177.457 176.519 -0.009 0.000 1.682 5 W CA 1.895 59.239 57.345 -0.000 0.000 2.084 5 W CB -2.374 27.088 29.460 0.004 0.000 1.127 5 W HN 0.914 nan 8.180 nan 0.000 0.444 6 Y N -3.689 116.598 120.300 -0.021 0.000 2.338 6 Y HA 0.739 5.289 4.550 0.001 0.000 0.235 6 Y C 1.476 177.349 175.900 -0.045 0.000 1.814 6 Y CA 1.729 59.813 58.100 -0.026 0.000 1.013 6 Y CB -0.936 37.513 38.460 -0.019 0.000 3.775 6 Y HN 1.925 nan 8.280 nan 0.000 0.265 7 R N 0.295 120.766 120.500 -0.048 0.000 2.577 7 R HA 0.779 5.120 4.340 0.001 0.000 0.344 7 R C 0.008 176.252 176.300 -0.093 0.000 1.037 7 R CA 0.977 57.038 56.100 -0.064 0.000 1.102 7 R CB -0.022 30.255 30.300 -0.040 0.000 1.313 7 R HN 2.547 nan 8.270 nan 0.000 0.561 8 V N -0.310 119.539 119.914 -0.109 0.000 3.048 8 V HA 0.441 4.562 4.120 0.001 0.000 0.303 8 V C -0.723 175.298 176.094 -0.122 0.000 1.214 8 V CA -1.310 60.919 62.300 -0.118 0.000 0.984 8 V CB 1.667 33.477 31.823 -0.023 0.000 1.054 8 V HN 0.471 nan 8.190 nan 0.000 0.430 9 H N 5.017 124.105 119.070 0.029 0.000 3.412 9 H HA 0.342 4.899 4.556 0.001 0.000 0.240 9 H C 1.120 176.471 175.328 0.038 0.000 1.213 9 H CA 0.775 56.847 56.048 0.040 0.000 1.497 9 H CB 0.208 29.998 29.762 0.047 0.000 1.619 9 H HN 1.047 nan 8.280 nan 0.000 0.508 10 T N 2.962 117.579 114.554 0.106 0.000 3.287 10 T HA 0.451 4.801 4.350 0.001 0.000 0.253 10 T C 1.260 176.006 174.700 0.077 0.000 0.975 10 T CA 0.103 62.248 62.100 0.075 0.000 0.912 10 T CB -0.558 68.334 68.868 0.040 0.000 1.071 10 T HN 0.415 nan 8.240 nan 0.000 0.578 11 V N -0.262 119.718 119.914 0.111 0.000 4.129 11 V HA 0.830 4.951 4.120 0.001 0.000 0.269 11 V C 2.179 178.315 176.094 0.070 0.000 1.086 11 V CA 0.381 62.737 62.300 0.093 0.000 0.790 11 V CB -0.460 31.444 31.823 0.135 0.000 1.195 11 V HN 1.703 nan 8.190 nan 0.000 0.397 12 L N -2.472 118.786 121.223 0.058 0.000 5.895 12 L HA 0.200 4.540 4.340 0.001 0.000 0.053 12 L C 3.462 180.344 176.870 0.020 0.000 2.741 12 L CA 4.625 59.488 54.840 0.040 0.000 1.500 12 L CB -2.071 40.022 42.059 0.056 0.000 2.928 12 L HN 3.036 nan 8.230 nan 0.000 1.023 13 I N -3.648 116.937 120.570 0.024 0.000 4.877 13 I HA -0.021 4.150 4.170 0.001 0.000 0.039 13 I C 2.070 178.191 176.117 0.007 0.000 0.634 13 I CA 4.529 65.838 61.300 0.016 0.000 0.350 13 I CB -1.985 36.023 38.000 0.013 0.000 0.401 13 I HN 3.062 nan 8.210 nan 0.000 0.151 14 N N 1.928 120.627 118.700 -0.002 0.000 2.920 14 N HA 0.611 5.352 4.740 0.001 0.000 0.310 14 N C -0.121 175.377 175.510 -0.020 0.000 1.384 14 N CA 1.749 54.793 53.050 -0.009 0.000 1.083 14 N CB -0.366 38.113 38.487 -0.012 0.000 1.389 14 N HN 2.530 nan 8.380 nan 0.000 0.521 15 D N 0.789 121.180 120.400 -0.016 0.000 2.330 15 D HA 0.401 5.042 4.640 0.001 0.000 0.249 15 D C -1.904 174.390 176.300 -0.010 0.000 1.306 15 D CA -0.836 53.146 54.000 -0.029 0.000 0.956 15 D CB 1.238 42.007 40.800 -0.050 0.000 1.261 15 D HN 0.216 nan 8.370 nan 0.000 0.544 16 P HA 0.028 nan 4.420 nan 0.000 0.225 16 P C 1.707 179.012 177.300 0.009 0.000 1.156 16 P CA 1.134 64.236 63.100 0.003 0.000 0.787 16 P CB 0.430 32.130 31.700 -0.000 0.000 0.802 17 G N 0.355 109.153 108.800 -0.003 0.000 2.395 17 G HA2 -0.193 3.767 3.960 0.001 0.000 0.214 17 G HA3 -0.193 3.767 3.960 0.001 0.000 0.214 17 G C 1.991 176.918 174.900 0.045 0.000 1.177 17 G CA 0.903 46.008 45.100 0.008 0.000 0.794 17 G HN 0.378 nan 8.290 nan 0.000 0.532 18 R N 0.010 120.531 120.500 0.034 0.000 2.235 18 R HA 0.462 4.803 4.340 0.001 0.000 0.213 18 R C 2.716 179.103 176.300 0.145 0.000 1.059 18 R CA 1.612 57.794 56.100 0.137 0.000 0.997 18 R CB -1.594 28.739 30.300 0.054 0.000 0.884 18 R HN 0.730 nan 8.270 nan 0.000 0.462 19 L N -0.268 121.003 121.223 0.080 0.000 2.179 19 L HA 0.389 4.730 4.340 0.001 0.000 0.208 19 L C 3.074 179.981 176.870 0.062 0.000 1.096 19 L CA 2.122 57.002 54.840 0.067 0.000 0.779 19 L CB -1.476 40.609 42.059 0.043 0.000 0.922 19 L HN 0.660 nan 8.230 nan 0.000 0.443 20 I N -1.456 119.149 120.570 0.059 0.000 2.716 20 I HA 0.447 4.618 4.170 0.001 0.000 0.259 20 I C 2.730 178.884 176.117 0.061 0.000 1.172 20 I CA 1.867 63.198 61.300 0.051 0.000 1.478 20 I CB -1.277 36.748 38.000 0.041 0.000 1.104 20 I HN 0.612 nan 8.210 nan 0.000 0.439 21 A N 0.336 123.209 122.820 0.089 0.000 1.898 21 A HA 0.319 4.639 4.320 0.001 0.000 0.214 21 A C 2.591 180.217 177.584 0.070 0.000 1.183 21 A CA 1.472 53.566 52.037 0.095 0.000 0.622 21 A CB -0.863 18.240 19.000 0.172 0.000 0.824 21 A HN 1.262 nan 8.150 nan 0.000 0.444 22 A N -1.354 121.516 122.820 0.084 0.000 2.167 22 A HA 0.172 4.493 4.320 0.001 0.000 0.214 22 A C 1.902 179.509 177.584 0.039 0.000 1.151 22 A CA 1.717 53.782 52.037 0.047 0.000 0.735 22 A CB -1.132 17.904 19.000 0.060 0.000 0.802 22 A HN 0.964 nan 8.150 nan 0.000 0.467 23 H N -2.502 116.596 119.070 0.046 0.000 2.547 23 H HA 0.466 5.023 4.556 0.001 0.000 0.272 23 H C 1.958 177.311 175.328 0.042 0.000 0.971 23 H CA 1.491 57.564 56.048 0.041 0.000 1.245 23 H CB -0.428 29.358 29.762 0.040 0.000 1.440 23 H HN 0.627 nan 8.280 nan 0.000 0.540 24 L N -0.767 120.481 121.223 0.043 0.000 2.221 24 L HA 0.482 4.823 4.340 0.001 0.000 0.202 24 L C 3.027 179.928 176.870 0.052 0.000 1.074 24 L CA 2.147 57.013 54.840 0.043 0.000 0.795 24 L CB -1.799 40.284 42.059 0.040 0.000 0.960 24 L HN 0.799 nan 8.230 nan 0.000 0.458 25 M N -0.114 119.517 119.600 0.052 0.000 2.374 25 M HA 0.031 4.512 4.480 0.001 0.000 0.264 25 M C 2.217 178.571 176.300 0.090 0.000 1.067 25 M CA 2.623 57.971 55.300 0.080 0.000 1.103 25 M CB -2.564 30.065 32.600 0.048 0.000 1.402 25 M HN 1.136 nan 8.290 nan 0.000 0.444 26 H N -1.364 117.745 119.070 0.065 0.000 2.562 26 H HA 0.490 5.047 4.556 0.001 0.000 0.267 26 H C 2.140 177.510 175.328 0.070 0.000 0.959 26 H CA 1.897 57.986 56.048 0.069 0.000 1.204 26 H CB -0.851 28.938 29.762 0.045 0.000 1.430 26 H HN 0.749 nan 8.280 nan 0.000 0.545 27 T N -0.677 113.914 114.554 0.061 0.000 2.978 27 T HA 0.418 4.769 4.350 0.001 0.000 0.262 27 T C 2.349 177.082 174.700 0.055 0.000 1.063 27 T CA 1.581 63.714 62.100 0.054 0.000 1.140 27 T CB -0.386 68.509 68.868 0.045 0.000 0.886 27 T HN 0.704 nan 8.240 nan 0.000 0.470 28 A N 0.237 123.090 122.820 0.055 0.000 2.178 28 A HA 0.576 4.896 4.320 0.001 0.000 0.211 28 A C 2.502 180.105 177.584 0.032 0.000 1.157 28 A CA 1.170 53.229 52.037 0.037 0.000 0.780 28 A CB -0.624 18.396 19.000 0.034 0.000 0.828 28 A HN 0.812 nan 8.150 nan 0.000 0.476 29 L N -1.270 120.005 121.223 0.086 0.000 2.307 29 L HA 0.499 4.840 4.340 0.001 0.000 0.211 29 L C 2.542 179.554 176.870 0.235 0.000 1.099 29 L CA 1.699 56.641 54.840 0.170 0.000 0.816 29 L CB -1.721 40.485 42.059 0.244 0.000 0.952 29 L HN 0.502 nan 8.230 nan 0.000 0.455 30 V N -1.837 118.167 119.914 0.149 0.000 3.129 30 V HA 0.441 4.561 4.120 0.001 0.000 0.259 30 V C 2.396 178.558 176.094 0.113 0.000 1.116 30 V CA 2.082 64.461 62.300 0.131 0.000 1.127 30 V CB -0.482 31.394 31.823 0.088 0.000 0.742 30 V HN 0.669 nan 8.190 nan 0.000 0.474 31 A N -0.775 122.099 122.820 0.090 0.000 2.259 31 A HA 0.489 4.809 4.320 0.001 0.000 0.213 31 A C 2.165 179.776 177.584 0.044 0.000 1.209 31 A CA 1.192 53.273 52.037 0.073 0.000 0.910 31 A CB -0.053 18.980 19.000 0.057 0.000 0.946 31 A HN 0.650 nan 8.150 nan 0.000 0.497 32 G N -1.423 107.379 108.800 0.004 0.000 2.510 32 G HA2 -0.053 3.907 3.960 0.001 0.000 0.212 32 G HA3 -0.053 3.907 3.960 0.001 0.000 0.212 32 G C 1.249 176.058 174.900 -0.151 0.000 1.151 32 G CA 0.420 45.446 45.100 -0.124 0.000 0.817 32 G HN 0.561 nan 8.290 nan 0.000 0.534 33 W N 0.699 121.989 121.300 -0.017 0.000 2.476 33 W HA 0.332 4.993 4.660 0.002 0.000 0.281 33 W C 2.752 179.269 176.519 -0.004 0.000 1.230 33 W CA 0.603 57.937 57.345 -0.018 0.000 1.287 33 W CB 0.407 29.855 29.460 -0.020 0.000 1.108 33 W HN 0.238 nan 8.180 nan 0.000 0.567 34 A N -0.390 122.568 122.820 0.229 0.000 2.081 34 A HA 0.185 4.505 4.320 0.001 0.000 0.214 34 A C 2.097 179.763 177.584 0.137 0.000 1.158 34 A CA 1.339 53.466 52.037 0.149 0.000 0.724 34 A CB -0.999 18.067 19.000 0.110 0.000 0.826 34 A HN 0.250 nan 8.150 nan 0.000 0.463 35 G N -0.728 108.144 108.800 0.121 0.000 2.453 35 G HA2 0.192 4.152 3.960 0.001 0.000 0.215 35 G HA3 0.192 4.152 3.960 0.001 0.000 0.215 35 G C 1.710 176.641 174.900 0.053 0.000 1.147 35 G CA 1.300 46.474 45.100 0.123 0.000 0.802 35 G HN 0.658 nan 8.290 nan 0.000 0.535 36 S N 0.473 116.179 115.700 0.010 0.000 2.436 36 S HA 0.187 4.658 4.470 0.001 0.000 0.228 36 S C 2.090 176.710 174.600 0.034 0.000 1.014 36 S CA 0.926 59.111 58.200 -0.026 0.000 0.950 36 S CB -0.206 62.928 63.200 -0.108 0.000 0.784 36 S HN 0.148 nan 8.310 nan 0.000 0.504 37 M N 0.999 120.651 119.600 0.087 0.000 2.618 37 M HA 0.247 4.728 4.480 0.001 0.000 0.240 37 M C 2.066 178.415 176.300 0.081 0.000 1.123 37 M CA 0.378 55.736 55.300 0.095 0.000 1.060 37 M CB -0.761 31.908 32.600 0.114 0.000 1.535 37 M HN 0.483 nan 8.290 nan 0.000 0.507 38 A N -0.007 122.873 122.820 0.101 0.000 2.132 38 A HA 0.311 4.632 4.320 0.001 0.000 0.213 38 A C 1.775 179.415 177.584 0.092 0.000 1.154 38 A CA 1.161 53.284 52.037 0.143 0.000 0.753 38 A CB -0.505 18.693 19.000 0.330 0.000 0.826 38 A HN 0.398 nan 8.150 nan 0.000 0.469 39 L N -3.250 117.996 121.223 0.038 0.000 3.069 39 L HA 0.597 4.937 4.340 0.001 0.000 0.271 39 L C 1.703 178.571 176.870 -0.004 0.000 1.201 39 L CA 0.715 55.551 54.840 -0.007 0.000 1.015 39 L CB -1.849 40.175 42.059 -0.059 0.000 1.371 39 L HN 0.721 nan 8.230 nan 0.000 0.574 40 Y N -1.782 118.544 120.300 0.044 0.000 2.526 40 Y HA 0.547 5.098 4.550 0.001 0.000 0.265 40 Y C 1.783 177.803 175.900 0.201 0.000 1.092 40 Y CA 1.741 59.897 58.100 0.093 0.000 1.277 40 Y CB 0.459 38.979 38.460 0.099 0.000 1.228 40 Y HN 0.551 nan 8.280 nan 0.000 0.507 41 E N -0.543 119.744 120.200 0.145 0.000 2.759 41 E HA 0.624 4.975 4.350 0.001 0.000 0.220 41 E C 0.823 177.480 176.600 0.094 0.000 0.974 41 E CA 1.013 57.508 56.400 0.157 0.000 1.148 41 E CB -0.196 29.552 29.700 0.079 0.000 1.059 41 E HN 1.327 nan 8.360 nan 0.000 0.493 42 L N -2.026 119.240 121.223 0.071 0.000 2.746 42 L HA 0.861 5.201 4.340 0.001 0.000 0.230 42 L C 2.106 178.997 176.870 0.036 0.000 1.034 42 L CA 0.923 55.790 54.840 0.046 0.000 0.922 42 L CB -0.401 41.685 42.059 0.045 0.000 1.496 42 L HN 0.744 nan 8.230 nan 0.000 0.498 43 A N -0.612 122.221 122.820 0.022 0.000 3.003 43 A HA 0.671 4.992 4.320 0.001 0.000 0.301 43 A C 1.052 178.598 177.584 -0.065 0.000 1.280 43 A CA 1.207 53.236 52.037 -0.013 0.000 0.973 43 A CB -0.774 18.217 19.000 -0.016 0.000 1.110 43 A HN 1.423 nan 8.150 nan 0.000 0.590 44 T N -2.375 112.126 114.554 -0.089 0.000 3.827 44 T HA 0.270 4.620 4.350 0.001 0.000 0.307 44 T C 0.913 175.386 174.700 -0.377 0.000 0.930 44 T CA 0.401 62.345 62.100 -0.260 0.000 1.171 44 T CB -0.190 68.477 68.868 -0.335 0.000 1.092 44 T HN 0.090 nan 8.240 nan 0.000 0.489 45 F N 2.617 122.563 119.950 -0.007 0.000 2.721 45 F HA 0.403 4.930 4.527 0.000 0.000 0.301 45 F C 1.577 177.373 175.800 -0.008 0.000 1.096 45 F CA 0.266 58.262 58.000 -0.007 0.000 1.308 45 F CB 0.415 39.410 39.000 -0.008 0.000 1.086 45 F HN 0.455 nan 8.300 nan 0.000 0.587 46 D N 1.004 121.478 120.400 0.124 0.000 2.478 46 D HA 0.614 5.254 4.640 0.001 0.000 0.274 46 D C -1.720 174.606 176.300 0.044 0.000 1.234 46 D CA -0.702 53.343 54.000 0.074 0.000 1.069 46 D CB -1.132 39.697 40.800 0.048 0.000 1.113 46 D HN 0.106 nan 8.370 nan 0.000 0.571 47 P HA 0.627 nan 4.420 nan 0.000 0.276 47 P C 0.029 177.338 177.300 0.014 0.000 1.230 47 P CA 1.121 64.235 63.100 0.023 0.000 0.776 47 P CB 0.545 32.258 31.700 0.022 0.000 0.888 48 S N -0.450 115.255 115.700 0.009 0.000 2.967 48 S HA 0.496 4.967 4.470 0.001 0.000 0.236 48 S C 0.560 175.161 174.600 0.002 0.000 0.804 48 S CA 0.983 59.184 58.200 0.003 0.000 1.223 48 S CB -0.437 62.759 63.200 -0.007 0.000 1.268 48 S HN 0.876 nan 8.310 nan 0.000 0.573 49 D N 1.246 121.649 120.400 0.006 0.000 2.342 49 D HA 0.820 5.460 4.640 0.001 0.000 0.284 49 D C -0.105 176.199 176.300 0.007 0.000 1.198 49 D CA 0.185 54.188 54.000 0.005 0.000 1.061 49 D CB -1.259 39.546 40.800 0.008 0.000 1.130 49 D HN 0.404 nan 8.370 nan 0.000 0.541 50 P HA 0.515 nan 4.420 nan 0.000 0.196 50 P C 1.887 179.193 177.300 0.010 0.000 1.151 50 P CA 3.789 66.894 63.100 0.008 0.000 0.857 50 P CB -0.906 30.798 31.700 0.007 0.000 0.703 51 V N -2.348 117.573 119.914 0.011 0.000 0.639 51 V HA -0.178 3.943 4.120 0.001 0.000 0.092 51 V C 3.205 179.307 176.094 0.012 0.000 1.425 51 V CA 5.292 67.599 62.300 0.012 0.000 3.259 51 V CB -1.796 30.035 31.823 0.013 0.000 0.513 51 V HN 2.115 nan 8.190 nan 0.000 0.516 52 L N -3.959 117.271 121.223 0.013 0.000 3.639 52 L HA -0.238 4.103 4.340 0.001 0.000 0.053 52 L C 2.646 179.525 176.870 0.015 0.000 4.336 52 L CA 5.281 60.130 54.840 0.014 0.000 0.628 52 L CB -2.354 39.712 42.059 0.012 0.000 3.503 52 L HN 2.885 nan 8.230 nan 0.000 0.874 53 N N 0.785 119.494 118.700 0.014 0.000 2.336 53 N HA 0.481 5.222 4.740 0.001 0.000 0.177 53 N C 0.354 175.873 175.510 0.015 0.000 1.018 53 N CA 2.002 55.061 53.050 0.015 0.000 0.878 53 N CB -1.224 37.272 38.487 0.014 0.000 0.997 53 N HN 2.087 nan 8.380 nan 0.000 0.433 54 P HA 0.712 nan 4.420 nan 0.000 0.258 54 P C 0.132 177.441 177.300 0.016 0.000 1.647 54 P CA 0.812 63.921 63.100 0.015 0.000 1.099 54 P CB -1.182 30.526 31.700 0.014 0.000 1.604 55 M N -0.584 119.026 119.600 0.017 0.000 5.596 55 M HA 0.277 4.758 4.480 0.001 0.000 0.157 55 M C 0.676 176.987 176.300 0.018 0.000 1.223 55 M CA 2.085 57.395 55.300 0.018 0.000 1.188 55 M CB -2.185 30.426 32.600 0.018 0.000 1.075 55 M HN 1.843 nan 8.290 nan 0.000 0.190 56 W N -1.001 120.310 121.300 0.019 0.000 5.420 56 W HA 0.855 5.515 4.660 0.001 0.000 0.158 56 W C 1.921 178.452 176.519 0.020 0.000 1.406 56 W CA 2.863 60.219 57.345 0.019 0.000 1.857 56 W CB -1.074 28.398 29.460 0.019 0.000 0.541 56 W HN 3.304 nan 8.180 nan 0.000 1.113 57 R N 0.662 121.174 120.500 0.021 0.000 2.837 57 R HA 0.344 4.684 4.340 0.001 0.000 0.264 57 R C 0.144 176.453 176.300 0.014 0.000 0.906 57 R CA 2.121 58.233 56.100 0.020 0.000 0.711 57 R CB -2.836 27.478 30.300 0.023 0.000 1.701 57 R HN 2.710 nan 8.270 nan 0.000 0.514 58 Q N 0.640 120.448 119.800 0.013 0.000 2.454 58 Q HA 0.640 4.981 4.340 0.001 0.000 0.247 58 Q C 1.407 177.400 176.000 -0.011 0.000 1.028 58 Q CA 0.094 55.903 55.803 0.009 0.000 0.910 58 Q CB 0.567 29.314 28.738 0.016 0.000 1.276 58 Q HN 2.284 nan 8.270 nan 0.000 0.489 59 G N -1.013 107.778 108.800 -0.016 0.000 2.544 59 G HA2 0.492 4.452 3.960 0.001 0.000 0.242 59 G HA3 0.492 4.452 3.960 0.001 0.000 0.242 59 G C 1.251 176.103 174.900 -0.081 0.000 1.247 59 G CA 0.485 45.553 45.100 -0.053 0.000 0.840 59 G HN 1.738 nan 8.290 nan 0.000 0.578 60 M N 0.813 120.325 119.600 -0.147 0.000 2.279 60 M HA 0.208 4.688 4.480 0.001 0.000 0.264 60 M C 2.568 178.782 176.300 -0.143 0.000 1.062 60 M CA 2.819 58.026 55.300 -0.155 0.000 1.099 60 M CB -1.863 30.578 32.600 -0.265 0.000 1.394 60 M HN 1.147 nan 8.290 nan 0.000 0.426 61 F N -0.445 119.427 119.950 -0.131 0.000 2.262 61 F HA 0.453 4.980 4.527 0.001 0.000 0.292 61 F C 2.478 178.149 175.800 -0.215 0.000 1.081 61 F CA 1.451 59.357 58.000 -0.156 0.000 1.355 61 F CB -0.927 38.049 39.000 -0.040 0.000 1.069 61 F HN 0.558 nan 8.300 nan 0.000 0.506 62 V N 0.892 120.789 119.914 -0.029 0.000 2.970 62 V HA 0.128 4.249 4.120 0.001 0.000 0.260 62 V C 2.611 178.706 176.094 0.001 0.000 1.100 62 V CA 2.324 64.685 62.300 0.101 0.000 1.122 62 V CB -1.418 30.475 31.823 0.116 0.000 0.721 62 V HN 0.927 nan 8.190 nan 0.000 0.483 63 L N -1.096 120.078 121.223 -0.080 0.000 2.201 63 L HA 0.182 4.522 4.340 0.001 0.000 0.212 63 L C 1.039 177.848 176.870 -0.103 0.000 1.105 63 L CA 2.424 57.227 54.840 -0.062 0.000 0.775 63 L CB -2.256 39.770 42.059 -0.056 0.000 0.913 63 L HN 0.472 nan 8.230 nan 0.000 0.440 64 P HA 0.081 nan 4.420 nan 0.000 0.231 64 P C 1.619 178.756 177.300 -0.271 0.000 1.168 64 P CA 1.108 64.015 63.100 -0.321 0.000 0.779 64 P CB -0.373 31.015 31.700 -0.520 0.000 0.844 65 F N -2.398 117.556 119.950 0.007 0.000 2.714 65 F HA 0.181 4.709 4.527 0.002 0.000 0.294 65 F C 2.855 178.657 175.800 0.005 0.000 1.120 65 F CA 1.079 59.079 58.000 0.001 0.000 1.398 65 F CB 0.114 39.109 39.000 -0.008 0.000 1.120 65 F HN 0.052 nan 8.300 nan 0.000 0.589 66 M N -0.340 119.348 119.600 0.147 0.000 2.510 66 M HA 0.446 4.926 4.480 0.001 0.000 0.256 66 M C 2.063 178.406 176.300 0.072 0.000 1.132 66 M CA 1.566 56.924 55.300 0.096 0.000 1.105 66 M CB -1.396 31.247 32.600 0.071 0.000 1.375 66 M HN 0.146 nan 8.290 nan 0.000 0.477 67 A N 0.364 123.224 122.820 0.066 0.000 2.044 67 A HA 0.425 4.746 4.320 0.001 0.000 0.213 67 A C 2.318 179.941 177.584 0.064 0.000 1.169 67 A CA 1.697 53.776 52.037 0.070 0.000 0.724 67 A CB -0.522 18.526 19.000 0.080 0.000 0.840 67 A HN 0.774 nan 8.150 nan 0.000 0.463 68 R N -0.860 119.682 120.500 0.070 0.000 2.102 68 R HA 0.646 4.987 4.340 0.001 0.000 0.208 68 R C 1.611 177.948 176.300 0.061 0.000 1.131 68 R CA 1.131 57.267 56.100 0.059 0.000 1.054 68 R CB -1.555 28.786 30.300 0.068 0.000 0.954 68 R HN 0.909 nan 8.270 nan 0.000 0.465 69 L N -0.569 120.710 121.223 0.094 0.000 2.946 69 L HA 0.847 5.188 4.340 0.001 0.000 0.189 69 L C 1.119 178.021 176.870 0.053 0.000 1.249 69 L CA -0.347 54.535 54.840 0.069 0.000 1.098 69 L CB -0.333 41.773 42.059 0.078 0.000 2.064 69 L HN 0.690 nan 8.230 nan 0.000 0.522 70 G N -1.703 107.119 108.800 0.037 0.000 2.728 70 G HA2 0.775 4.735 3.960 0.001 0.000 0.296 70 G HA3 0.775 4.735 3.960 0.001 0.000 0.296 70 G C -0.587 174.329 174.900 0.026 0.000 1.401 70 G CA 0.695 45.812 45.100 0.029 0.000 1.007 70 G HN 1.890 nan 8.290 nan 0.000 0.527 71 V N 0.988 120.923 119.914 0.036 0.000 4.504 71 V HA 0.992 5.112 4.120 0.001 0.000 0.298 71 V C 1.519 177.630 176.094 0.029 0.000 1.446 71 V CA 0.676 62.995 62.300 0.032 0.000 0.890 71 V CB 0.382 32.236 31.823 0.051 0.000 1.281 71 V HN 2.053 nan 8.190 nan 0.000 0.461 72 T N -1.244 113.328 114.554 0.029 0.000 14.059 72 T HA 0.347 4.697 4.350 0.001 0.000 0.419 72 T C 1.830 176.540 174.700 0.017 0.000 1.441 72 T CA 3.109 65.223 62.100 0.025 0.000 2.335 72 T CB -1.835 67.050 68.868 0.028 0.000 2.764 72 T HN 2.951 nan 8.240 nan 0.000 0.317 73 G N -1.307 107.503 108.800 0.016 0.000 2.547 73 G HA2 0.800 4.761 3.960 0.001 0.000 0.291 73 G HA3 0.800 4.761 3.960 0.001 0.000 0.291 73 G C -0.077 174.831 174.900 0.012 0.000 1.471 73 G CA 0.724 45.832 45.100 0.012 0.000 0.798 73 G HN 2.038 nan 8.290 nan 0.000 0.504 74 S N -0.777 114.929 115.700 0.010 0.000 3.983 74 S HA 0.544 5.014 4.470 0.001 0.000 0.194 74 S C 1.017 175.623 174.600 0.009 0.000 1.464 74 S CA 1.130 59.336 58.200 0.009 0.000 1.021 74 S CB -1.581 61.624 63.200 0.008 0.000 1.424 74 S HN 2.443 nan 8.310 nan 0.000 0.473 75 W N -1.579 119.727 121.300 0.011 0.000 2.821 75 W HA 0.284 4.945 4.660 0.001 0.000 0.186 75 W C 1.282 177.806 176.519 0.009 0.000 0.640 75 W CA 0.556 57.908 57.345 0.010 0.000 0.530 75 W CB -1.619 27.847 29.460 0.010 0.000 2.132 75 W HN 2.770 nan 8.180 nan 0.000 0.382 76 S N -1.722 113.983 115.700 0.008 0.000 3.630 76 S HA 0.545 5.016 4.470 0.001 0.000 0.634 76 S C 1.478 176.082 174.600 0.007 0.000 2.333 76 S CA 2.347 60.551 58.200 0.007 0.000 2.607 76 S CB -1.740 61.464 63.200 0.006 0.000 0.329 76 S HN 3.552 nan 8.310 nan 0.000 1.712 85 G N -0.416 108.385 108.800 0.002 0.000 2.870 85 G HA2 0.922 4.883 3.960 0.001 0.000 0.299 85 G HA3 0.922 4.883 3.960 0.001 0.000 0.299 85 G C -0.066 174.834 174.900 0.001 0.000 1.324 85 G CA 0.394 45.496 45.100 0.002 0.000 0.808 85 G HN 1.811 nan 8.290 nan 0.000 0.535 86 I N -0.085 120.485 120.570 -0.001 0.000 2.966 86 I HA 0.694 4.865 4.170 0.001 0.000 0.323 86 I C 0.997 177.108 176.117 -0.011 0.000 1.253 86 I CA 0.734 62.031 61.300 -0.005 0.000 1.089 86 I CB -0.784 37.214 38.000 -0.003 0.000 1.812 86 I HN 0.814 nan 8.210 nan 0.000 0.534 87 D N 1.006 121.401 120.400 -0.009 0.000 2.566 87 D HA 0.293 4.934 4.640 0.001 0.000 0.253 87 D C 0.111 176.407 176.300 -0.008 0.000 0.992 87 D CA 1.017 55.010 54.000 -0.012 0.000 0.940 87 D CB -0.995 39.798 40.800 -0.010 0.000 1.095 87 D HN 0.623 nan 8.370 nan 0.000 0.480 88 P HA 0.619 nan 4.420 nan 0.000 0.318 88 P C 0.268 177.580 177.300 0.019 0.000 1.309 88 P CA 0.653 63.760 63.100 0.011 0.000 0.736 88 P CB 0.338 32.045 31.700 0.011 0.000 1.440 89 G N -2.310 106.518 108.800 0.047 0.000 2.627 89 G HA2 0.097 4.057 3.960 0.001 0.000 0.680 89 G HA3 0.097 4.057 3.960 0.001 0.000 0.680 89 G C -0.941 174.042 174.900 0.139 0.000 1.341 89 G CA -0.473 44.663 45.100 0.060 0.000 0.835 89 G HN 0.455 nan 8.290 nan 0.000 0.643 90 F N -0.494 119.428 119.950 -0.046 0.000 2.897 90 F HA 0.444 4.970 4.527 -0.001 0.000 0.377 90 F C 1.788 177.556 175.800 -0.053 0.000 0.917 90 F CA 1.473 59.444 58.000 -0.048 0.000 1.079 90 F CB 0.231 39.208 39.000 -0.039 0.000 1.068 90 F HN 1.299 nan 8.300 nan 0.000 0.581 91 W N 0.655 121.988 121.300 0.056 0.000 1.398 91 W HA 0.757 5.417 4.660 0.001 0.000 0.268 91 W C 0.577 177.076 176.519 -0.033 0.000 0.871 91 W CA 0.313 57.651 57.345 -0.012 0.000 2.015 91 W CB -0.701 28.799 29.460 0.066 0.000 1.069 91 W HN 0.265 nan 8.180 nan 0.000 0.465 92 S N -0.788 114.881 115.700 -0.052 0.000 3.252 92 S HA 0.528 4.999 4.470 0.001 0.000 0.175 92 S C 1.896 176.433 174.600 -0.104 0.000 0.799 92 S CA 1.485 59.653 58.200 -0.054 0.000 0.985 92 S CB -0.931 62.256 63.200 -0.022 0.000 1.036 92 S HN 1.253 nan 8.310 nan 0.000 0.821 93 F N 1.511 121.404 119.950 -0.096 0.000 2.335 93 F HA 0.482 5.010 4.527 0.001 0.000 0.296 93 F C 2.602 178.292 175.800 -0.183 0.000 1.091 93 F CA 1.746 59.666 58.000 -0.134 0.000 1.399 93 F CB -1.411 37.546 39.000 -0.071 0.000 1.067 93 F HN 0.593 nan 8.300 nan 0.000 0.520 94 E N 0.660 120.770 120.200 -0.150 0.000 2.358 94 E HA 0.166 4.517 4.350 0.001 0.000 0.195 94 E C 2.314 178.766 176.600 -0.246 0.000 1.010 94 E CA 0.758 57.051 56.400 -0.178 0.000 0.856 94 E CB -1.466 28.150 29.700 -0.141 0.000 0.795 94 E HN 0.711 nan 8.360 nan 0.000 0.504 95 G N -0.194 108.461 108.800 -0.241 0.000 2.744 95 G HA2 0.211 4.171 3.960 0.001 0.000 0.211 95 G HA3 0.211 4.171 3.960 0.001 0.000 0.211 95 G C 1.687 176.430 174.900 -0.262 0.000 1.143 95 G CA 1.063 46.009 45.100 -0.258 0.000 0.788 95 G HN 0.781 nan 8.290 nan 0.000 0.534 96 V N 0.734 120.451 119.914 -0.328 0.000 2.407 96 V HA 0.351 4.472 4.120 0.001 0.000 0.245 96 V C 2.816 178.735 176.094 -0.292 0.000 1.041 96 V CA 2.355 64.401 62.300 -0.423 0.000 1.040 96 V CB -0.626 30.698 31.823 -0.833 0.000 0.671 96 V HN 0.345 nan 8.190 nan 0.000 0.455 97 A N -0.390 122.281 122.820 -0.249 0.000 2.067 97 A HA 0.302 4.622 4.320 0.001 0.000 0.217 97 A C 2.282 179.761 177.584 -0.176 0.000 1.156 97 A CA 1.962 53.891 52.037 -0.180 0.000 0.683 97 A CB -0.608 18.299 19.000 -0.154 0.000 0.808 97 A HN 1.305 nan 8.150 nan 0.000 0.455 98 L N -1.655 119.443 121.223 -0.208 0.000 2.179 98 L HA 0.401 4.742 4.340 0.001 0.000 0.208 98 L C 2.699 179.473 176.870 -0.159 0.000 1.096 98 L CA 2.180 56.896 54.840 -0.207 0.000 0.779 98 L CB -1.875 40.008 42.059 -0.293 0.000 0.922 98 L HN 0.591 nan 8.230 nan 0.000 0.443 99 A N -1.504 121.226 122.820 -0.150 0.000 2.081 99 A HA 0.163 4.484 4.320 0.001 0.000 0.214 99 A C 2.246 179.777 177.584 -0.089 0.000 1.158 99 A CA 1.588 53.560 52.037 -0.108 0.000 0.724 99 A CB -1.104 17.836 19.000 -0.100 0.000 0.826 99 A HN 1.118 nan 8.150 nan 0.000 0.463 100 H N -1.406 117.603 119.070 -0.102 0.000 2.403 100 H HA 0.191 4.748 4.556 0.001 0.000 0.298 100 H C 2.193 177.456 175.328 -0.109 0.000 1.059 100 H CA 2.064 58.059 56.048 -0.087 0.000 1.363 100 H CB -0.773 28.939 29.762 -0.082 0.000 1.410 100 H HN 0.680 nan 8.280 nan 0.000 0.528 101 I N 0.985 121.481 120.570 -0.123 0.000 2.546 101 I HA 0.320 4.491 4.170 0.001 0.000 0.255 101 I C 2.914 178.970 176.117 -0.102 0.000 1.163 101 I CA 1.733 62.953 61.300 -0.132 0.000 1.457 101 I CB -1.375 36.546 38.000 -0.132 0.000 1.092 101 I HN 0.735 nan 8.210 nan 0.000 0.434 102 V N -0.447 119.417 119.914 -0.083 0.000 3.129 102 V HA 0.320 4.440 4.120 0.001 0.000 0.259 102 V C 2.506 178.575 176.094 -0.040 0.000 1.116 102 V CA 2.207 64.472 62.300 -0.057 0.000 1.127 102 V CB -0.414 31.377 31.823 -0.054 0.000 0.742 102 V HN 0.878 nan 8.190 nan 0.000 0.474 103 L N -1.498 119.698 121.223 -0.046 0.000 2.221 103 L HA 0.564 4.904 4.340 0.001 0.000 0.202 103 L C 2.562 179.418 176.870 -0.022 0.000 1.074 103 L CA 2.058 56.883 54.840 -0.026 0.000 0.795 103 L CB -1.357 40.689 42.059 -0.022 0.000 0.960 103 L HN 0.614 nan 8.230 nan 0.000 0.458 104 S N -0.050 115.613 115.700 -0.060 0.000 2.603 104 S HA 0.360 4.830 4.470 0.001 0.000 0.220 104 S C 1.877 176.433 174.600 -0.073 0.000 0.967 104 S CA 0.888 59.038 58.200 -0.084 0.000 0.920 104 S CB -0.486 62.599 63.200 -0.191 0.000 0.773 104 S HN 0.863 nan 8.310 nan 0.000 0.529 105 G N -0.828 107.948 108.800 -0.040 0.000 3.062 105 G HA2 0.424 4.384 3.960 0.001 0.000 0.228 105 G HA3 0.424 4.384 3.960 0.001 0.000 0.228 105 G C 1.123 176.053 174.900 0.051 0.000 1.094 105 G CA 0.884 45.981 45.100 -0.005 0.000 0.782 105 G HN 0.698 nan 8.290 nan 0.000 0.541 106 L N -0.315 120.932 121.223 0.040 0.000 2.388 106 L HA 0.691 5.032 4.340 0.001 0.000 0.209 106 L C 2.976 179.877 176.870 0.053 0.000 1.061 106 L CA 1.450 56.314 54.840 0.038 0.000 0.834 106 L CB -1.264 40.805 42.059 0.017 0.000 1.029 106 L HN 0.350 nan 8.230 nan 0.000 0.473 107 L N -2.597 118.665 121.223 0.065 0.000 2.240 107 L HA 0.159 4.500 4.340 0.001 0.000 0.211 107 L C 2.589 179.519 176.870 0.099 0.000 1.106 107 L CA 1.917 56.797 54.840 0.067 0.000 0.793 107 L CB -1.531 40.565 42.059 0.061 0.000 0.927 107 L HN 0.598 nan 8.230 nan 0.000 0.446 108 F N 0.780 120.711 119.950 -0.033 0.000 2.365 108 F HA 0.059 4.586 4.527 -0.000 0.000 0.300 108 F C 2.077 177.859 175.800 -0.032 0.000 1.090 108 F CA 1.762 59.739 58.000 -0.040 0.000 1.408 108 F CB 0.006 38.974 39.000 -0.052 0.000 1.060 108 F HN 0.180 nan 8.300 nan 0.000 0.534 109 L N -1.491 119.728 121.223 -0.007 0.000 2.470 109 L HA 0.534 4.875 4.340 0.001 0.000 0.219 109 L C 2.397 179.236 176.870 -0.052 0.000 1.071 109 L CA 1.077 55.874 54.840 -0.071 0.000 0.850 109 L CB -1.782 40.280 42.059 0.006 0.000 1.040 109 L HN 0.205 nan 8.230 nan 0.000 0.475 110 A N -0.219 122.592 122.820 -0.016 0.000 1.929 110 A HA 0.248 4.568 4.320 0.001 0.000 0.216 110 A C 2.656 180.239 177.584 -0.002 0.000 1.176 110 A CA 1.724 53.761 52.037 -0.001 0.000 0.628 110 A CB -0.707 18.302 19.000 0.015 0.000 0.816 110 A HN 1.209 nan 8.150 nan 0.000 0.444 111 A N -1.006 121.801 122.820 -0.021 0.000 2.014 111 A HA 0.052 4.373 4.320 0.001 0.000 0.218 111 A C 2.277 179.858 177.584 -0.004 0.000 1.163 111 A CA 1.625 53.657 52.037 -0.008 0.000 0.652 111 A CB -1.423 17.555 19.000 -0.038 0.000 0.808 111 A HN 1.075 nan 8.150 nan 0.000 0.449 112 C N -2.625 116.627 119.300 -0.081 0.000 2.468 112 C HA 0.273 4.734 4.460 0.001 0.000 0.277 112 C C 2.693 177.708 174.990 0.042 0.000 1.400 112 C CA 1.319 60.302 59.018 -0.059 0.000 1.770 112 C CB -1.817 25.815 27.740 -0.180 0.000 1.905 112 C HN 0.861 nan 8.230 nan 0.000 0.519 113 W N -0.965 120.351 121.300 0.026 0.000 2.658 113 W HA 0.301 4.961 4.660 0.001 0.000 0.263 113 W C 2.167 178.718 176.519 0.053 0.000 1.274 113 W CA 2.084 59.450 57.345 0.034 0.000 1.343 113 W CB -1.342 28.128 29.460 0.016 0.000 1.106 113 W HN 0.871 nan 8.180 nan 0.000 0.615 114 H N -3.304 115.814 119.070 0.079 0.000 2.582 114 H HA 0.063 4.620 4.556 0.001 0.000 0.269 114 H C 1.908 177.306 175.328 0.117 0.000 0.962 114 H CA 1.053 57.148 56.048 0.079 0.000 1.230 114 H CB -0.917 28.890 29.762 0.075 0.000 1.445 114 H HN 0.578 nan 8.280 nan 0.000 0.528 115 W N 1.444 122.722 121.300 -0.038 0.000 2.407 115 W HA -0.051 4.609 4.660 0.001 0.000 0.305 115 W C 1.962 178.463 176.519 -0.030 0.000 1.196 115 W CA 2.642 59.965 57.345 -0.036 0.000 1.311 115 W CB -0.380 29.049 29.460 -0.051 0.000 1.135 115 W HN 0.389 nan 8.180 nan 0.000 0.514 116 V N -0.373 119.631 119.914 0.149 0.000 2.535 116 V HA -0.105 4.015 4.120 0.001 0.000 0.246 116 V C 2.060 178.144 176.094 -0.016 0.000 1.045 116 V CA 2.280 64.608 62.300 0.046 0.000 1.058 116 V CB -1.864 30.017 31.823 0.098 0.000 0.689 116 V HN 0.160 nan 8.190 nan 0.000 0.461 117 Y N -1.593 118.708 120.300 0.003 0.000 2.775 117 Y HA 0.434 4.984 4.550 0.001 0.000 0.349 117 Y C 0.951 176.834 175.900 -0.029 0.000 1.094 117 Y CA -0.782 57.311 58.100 -0.012 0.000 1.467 117 Y CB -1.552 36.910 38.460 0.003 0.000 1.272 117 Y HN 0.912 nan 8.280 nan 0.000 0.515 118 W N 0.517 121.778 121.300 -0.065 0.000 2.430 118 W HA 0.490 5.150 4.660 0.001 0.000 0.380 118 W C 0.318 176.796 176.519 -0.069 0.000 1.045 118 W CA -0.274 57.023 57.345 -0.080 0.000 1.547 118 W CB -0.508 28.863 29.460 -0.149 0.000 1.554 118 W HN 0.802 nan 8.180 nan 0.000 0.378 119 D N 0.845 121.218 120.400 -0.045 0.000 2.457 119 D HA 0.559 5.199 4.640 0.001 0.000 0.254 119 D C 1.529 177.812 176.300 -0.029 0.000 1.097 119 D CA 0.713 54.691 54.000 -0.037 0.000 0.870 119 D CB -0.349 40.434 40.800 -0.028 0.000 1.253 119 D HN 2.464 nan 8.370 nan 0.000 0.500 120 L N -2.771 118.438 121.223 -0.024 0.000 0.584 120 L HA 0.335 4.675 4.340 0.001 0.000 0.356 120 L C 0.979 177.841 176.870 -0.013 0.000 0.992 120 L CA 2.068 56.897 54.840 -0.018 0.000 1.223 120 L CB -1.640 40.407 42.059 -0.020 0.000 0.009 120 L HN 1.586 nan 8.230 nan 0.000 0.091 121 E N -0.626 119.569 120.200 -0.009 0.000 2.186 121 E HA 0.695 5.045 4.350 0.001 0.000 0.244 121 E C 2.287 178.884 176.600 -0.005 0.000 1.089 121 E CA 2.088 58.484 56.400 -0.007 0.000 1.667 121 E CB -0.748 28.949 29.700 -0.006 0.000 3.574 121 E HN 2.787 nan 8.360 nan 0.000 1.014 122 L N -0.106 121.115 121.223 -0.004 0.000 2.102 122 L HA 0.733 5.074 4.340 0.001 0.000 0.202 122 L C 2.120 178.988 176.870 -0.002 0.000 1.076 122 L CA 1.753 56.592 54.840 -0.002 0.000 0.761 122 L CB -1.348 40.711 42.059 0.000 0.000 0.921 122 L HN 1.128 nan 8.230 nan 0.000 0.444 123 F N 0.152 120.100 119.950 -0.003 0.000 2.350 123 F HA 0.725 5.253 4.527 0.001 0.000 0.365 123 F C 0.954 176.750 175.800 -0.007 0.000 1.122 123 F CA -0.018 57.980 58.000 -0.004 0.000 1.139 123 F CB -0.117 38.882 39.000 -0.003 0.000 1.220 123 F HN 0.700 nan 8.300 nan 0.000 0.499 124 R N 1.211 121.708 120.500 -0.006 0.000 2.504 124 R HA 0.508 4.848 4.340 0.001 0.000 0.396 124 R C 0.439 176.735 176.300 -0.006 0.000 0.896 124 R CA 1.058 57.154 56.100 -0.008 0.000 1.152 124 R CB -1.072 29.223 30.300 -0.008 0.000 1.681 124 R HN 2.486 nan 8.270 nan 0.000 0.537 125 D N -1.045 119.352 120.400 -0.005 0.000 3.508 125 D HA 0.157 4.797 4.640 0.001 0.000 0.232 125 D C -0.863 175.435 176.300 -0.003 0.000 1.131 125 D CA 0.636 54.634 54.000 -0.004 0.000 1.040 125 D CB -2.239 38.559 40.800 -0.004 0.000 0.879 125 D HN 1.209 nan 8.370 nan 0.000 0.407 126 P HA 0.756 nan 4.420 nan 0.000 0.269 126 P C 1.417 178.716 177.300 -0.002 0.000 1.217 126 P CA 3.395 66.494 63.100 -0.002 0.000 0.783 126 P CB 0.580 32.279 31.700 -0.002 0.000 0.898 127 R N -1.524 118.974 120.500 -0.002 0.000 1.680 127 R HA -0.136 4.205 4.340 0.001 0.000 0.092 127 R C 0.993 177.291 176.300 -0.002 0.000 0.930 127 R CA 3.057 59.156 56.100 -0.002 0.000 1.943 127 R CB -2.692 27.607 30.300 -0.001 0.000 0.490 127 R HN 2.280 nan 8.270 nan 0.000 0.707 128 T N -2.720 111.833 114.554 -0.003 0.000 4.009 128 T HA 0.759 5.110 4.350 0.001 0.000 0.323 128 T C 0.645 175.343 174.700 -0.003 0.000 0.760 128 T CA 1.100 63.198 62.100 -0.003 0.000 0.987 128 T CB -0.069 68.797 68.868 -0.003 0.000 1.070 128 T HN 2.443 nan 8.240 nan 0.000 0.471 129 G N -0.420 108.377 108.800 -0.004 0.000 2.321 129 G HA2 0.954 4.914 3.960 0.001 0.000 0.296 129 G HA3 0.954 4.914 3.960 0.001 0.000 0.296 129 G C -0.347 174.549 174.900 -0.007 0.000 1.287 129 G CA 1.120 46.217 45.100 -0.005 0.000 0.846 129 G HN 1.381 nan 8.290 nan 0.000 0.508 130 E N -2.900 117.296 120.200 -0.008 0.000 1.920 130 E HA 0.628 4.978 4.350 0.001 0.000 0.250 130 E C -0.968 175.625 176.600 -0.013 0.000 1.075 130 E CA 1.636 58.029 56.400 -0.011 0.000 1.683 130 E CB -0.816 28.877 29.700 -0.012 0.000 3.768 130 E HN 1.733 nan 8.360 nan 0.000 0.959 131 P HA 0.728 nan 4.420 nan 0.000 0.278 131 P C 1.097 178.391 177.300 -0.010 0.000 1.258 131 P CA 2.142 65.234 63.100 -0.013 0.000 0.811 131 P CB 0.896 32.588 31.700 -0.012 0.000 1.063 132 A N -0.543 122.271 122.820 -0.011 0.000 3.669 132 A HA 0.074 4.394 4.320 0.001 0.000 0.348 132 A C 2.475 180.056 177.584 -0.005 0.000 1.734 132 A CA 3.863 55.897 52.037 -0.007 0.000 0.908 132 A CB -2.081 16.917 19.000 -0.003 0.000 1.468 132 A HN 2.565 nan 8.150 nan 0.000 0.604 133 L N -2.753 118.468 121.223 -0.004 0.000 4.625 133 L HA 0.169 4.510 4.340 0.001 0.000 0.428 133 L C 1.217 178.087 176.870 0.000 0.000 1.129 133 L CA 2.628 57.467 54.840 -0.002 0.000 0.978 133 L CB -2.993 39.064 42.059 -0.004 0.000 2.043 133 L HN 2.722 nan 8.230 nan 0.000 0.847 134 D N -0.412 119.989 120.400 0.002 0.000 2.435 134 D HA 0.781 5.422 4.640 0.001 0.000 0.230 134 D C 0.374 176.677 176.300 0.005 0.000 1.215 134 D CA 0.688 54.691 54.000 0.005 0.000 0.947 134 D CB 0.328 41.132 40.800 0.007 0.000 1.048 134 D HN 2.462 nan 8.370 nan 0.000 0.512 135 L N 1.996 123.222 121.223 0.005 0.000 2.331 135 L HA 0.648 4.989 4.340 0.001 0.000 0.278 135 L C -0.157 176.717 176.870 0.007 0.000 1.106 135 L CA -1.287 53.557 54.840 0.006 0.000 0.824 135 L CB 0.725 42.787 42.059 0.005 0.000 1.142 135 L HN 0.526 nan 8.230 nan 0.000 0.443 136 P HA 0.009 nan 4.420 nan 0.000 0.242 136 P C 0.990 178.295 177.300 0.009 0.000 1.197 136 P CA 1.172 64.277 63.100 0.008 0.000 0.765 136 P CB 0.007 31.712 31.700 0.008 0.000 0.936 137 K N -0.624 119.780 120.400 0.008 0.000 2.525 137 K HA 0.336 4.657 4.320 0.001 0.000 0.192 137 K C 1.962 178.567 176.600 0.009 0.000 1.029 137 K CA 1.202 57.494 56.287 0.008 0.000 1.029 137 K CB -1.484 31.020 32.500 0.006 0.000 0.814 137 K HN 0.325 nan 8.250 nan 0.000 0.503 138 M N -1.101 118.505 119.600 0.010 0.000 2.595 138 M HA 0.432 4.913 4.480 0.001 0.000 0.248 138 M C 2.427 178.734 176.300 0.012 0.000 1.119 138 M CA 1.443 56.749 55.300 0.011 0.000 1.079 138 M CB -1.723 30.884 32.600 0.011 0.000 1.472 138 M HN 0.816 nan 8.290 nan 0.000 0.501 139 F N 0.155 120.112 119.950 0.012 0.000 2.367 139 F HA 0.373 4.900 4.527 0.001 0.000 0.298 139 F C 2.239 178.047 175.800 0.013 0.000 1.094 139 F CA 1.456 59.464 58.000 0.013 0.000 1.409 139 F CB -1.488 37.520 39.000 0.013 0.000 1.064 139 F HN 0.476 nan 8.300 nan 0.000 0.528 140 G N 0.379 109.186 108.800 0.012 0.000 2.403 140 G HA2 0.073 4.034 3.960 0.001 0.000 0.216 140 G HA3 0.073 4.034 3.960 0.001 0.000 0.216 140 G C 1.772 176.679 174.900 0.012 0.000 1.154 140 G CA 1.744 46.850 45.100 0.011 0.000 0.784 140 G HN 1.061 nan 8.290 nan 0.000 0.538 141 I N 0.385 120.962 120.570 0.012 0.000 2.830 141 I HA 0.257 4.428 4.170 0.001 0.000 0.263 141 I C 2.438 178.563 176.117 0.014 0.000 1.230 141 I CA 2.294 63.602 61.300 0.012 0.000 1.480 141 I CB -1.991 36.016 38.000 0.011 0.000 1.095 141 I HN 0.604 nan 8.210 nan 0.000 0.455 142 H N -1.217 117.862 119.070 0.015 0.000 2.547 142 H HA 0.520 5.077 4.556 0.001 0.000 0.272 142 H C 2.151 177.490 175.328 0.018 0.000 0.971 142 H CA 1.568 57.627 56.048 0.017 0.000 1.245 142 H CB -0.286 29.487 29.762 0.018 0.000 1.440 142 H HN 0.950 nan 8.280 nan 0.000 0.540 143 L N -0.561 120.673 121.223 0.017 0.000 2.127 143 L HA 0.350 4.691 4.340 0.001 0.000 0.203 143 L C 2.823 179.705 176.870 0.019 0.000 1.080 143 L CA 1.908 56.759 54.840 0.019 0.000 0.768 143 L CB -2.143 39.926 42.059 0.017 0.000 0.924 143 L HN 0.859 nan 8.230 nan 0.000 0.444 144 F N -0.203 119.756 119.950 0.016 0.000 2.451 144 F HA 0.307 4.835 4.527 0.001 0.000 0.299 144 F C 2.559 178.369 175.800 0.016 0.000 1.101 144 F CA 2.151 60.160 58.000 0.015 0.000 1.436 144 F CB -1.038 37.970 39.000 0.013 0.000 1.074 144 F HN 0.568 nan 8.300 nan 0.000 0.553 145 L N -0.496 120.737 121.223 0.016 0.000 2.209 145 L HA 0.560 4.901 4.340 0.001 0.000 0.207 145 L C 2.598 179.479 176.870 0.019 0.000 1.094 145 L CA 1.774 56.624 54.840 0.016 0.000 0.790 145 L CB -1.718 40.351 42.059 0.016 0.000 0.932 145 L HN 0.688 nan 8.230 nan 0.000 0.447 146 A N -0.238 122.595 122.820 0.022 0.000 2.067 146 A HA 0.262 4.582 4.320 0.001 0.000 0.217 146 A C 2.592 180.194 177.584 0.030 0.000 1.156 146 A CA 1.329 53.382 52.037 0.026 0.000 0.683 146 A CB -0.960 18.058 19.000 0.029 0.000 0.808 146 A HN 0.758 nan 8.150 nan 0.000 0.455 147 G N -0.318 108.498 108.800 0.027 0.000 2.421 147 G HA2 0.129 4.089 3.960 0.001 0.000 0.217 147 G HA3 0.129 4.089 3.960 0.001 0.000 0.217 147 G C 1.501 176.417 174.900 0.026 0.000 1.143 147 G CA 1.267 46.384 45.100 0.029 0.000 0.784 147 G HN 0.894 nan 8.290 nan 0.000 0.541 148 L N 0.234 121.470 121.223 0.021 0.000 2.201 148 L HA 0.520 4.860 4.340 0.001 0.000 0.212 148 L C 3.192 180.072 176.870 0.016 0.000 1.105 148 L CA 2.280 57.131 54.840 0.017 0.000 0.775 148 L CB -1.500 40.567 42.059 0.014 0.000 0.913 148 L HN 0.510 nan 8.230 nan 0.000 0.440 149 L N -2.434 118.799 121.223 0.018 0.000 2.375 149 L HA 0.231 4.571 4.340 0.001 0.000 0.215 149 L C 2.784 179.662 176.870 0.013 0.000 1.108 149 L CA 1.894 56.742 54.840 0.013 0.000 0.830 149 L CB -2.033 40.034 42.059 0.013 0.000 0.959 149 L HN 0.787 nan 8.230 nan 0.000 0.457 150 C N -1.155 118.163 119.300 0.030 0.000 2.466 150 C HA 0.307 4.768 4.460 0.001 0.000 0.278 150 C C 2.768 177.790 174.990 0.053 0.000 1.288 150 C CA 1.557 60.607 59.018 0.054 0.000 1.722 150 C CB -1.261 26.527 27.740 0.081 0.000 2.017 150 C HN 0.968 nan 8.230 nan 0.000 0.488 151 F N 1.420 121.394 119.950 0.040 0.000 2.754 151 F HA 0.467 4.995 4.527 0.001 0.000 0.303 151 F C 1.892 177.704 175.800 0.020 0.000 1.196 151 F CA 1.014 59.034 58.000 0.034 0.000 1.416 151 F CB -1.642 37.375 39.000 0.027 0.000 1.092 151 F HN 0.422 nan 8.300 nan 0.000 0.541 152 G N -1.142 107.665 108.800 0.011 0.000 2.559 152 G HA2 0.097 4.058 3.960 0.001 0.000 0.216 152 G HA3 0.097 4.058 3.960 0.001 0.000 0.216 152 G C 1.603 176.501 174.900 -0.003 0.000 1.126 152 G CA 1.367 46.467 45.100 0.000 0.000 0.778 152 G HN 0.932 nan 8.290 nan 0.000 0.543 153 F N 1.127 121.078 119.950 0.002 0.000 2.407 153 F HA 0.328 4.855 4.527 0.001 0.000 0.299 153 F C 2.463 178.266 175.800 0.006 0.000 1.097 153 F CA 0.969 58.970 58.000 0.001 0.000 1.422 153 F CB -0.698 38.312 39.000 0.017 0.000 1.067 153 F HN 0.279 nan 8.300 nan 0.000 0.539 154 G N -0.578 108.228 108.800 0.010 0.000 2.848 154 G HA2 0.370 4.330 3.960 0.001 0.000 0.208 154 G HA3 0.370 4.330 3.960 0.001 0.000 0.208 154 G C 0.664 175.567 174.900 0.005 0.000 1.152 154 G CA 0.797 45.902 45.100 0.009 0.000 0.789 154 G HN 1.298 nan 8.290 nan 0.000 0.531 155 A N -1.801 121.020 122.820 0.002 0.000 2.409 155 A HA 0.631 4.952 4.320 0.001 0.000 0.300 155 A C 0.690 178.273 177.584 -0.001 0.000 1.273 155 A CA 0.281 52.319 52.037 0.001 0.000 0.774 155 A CB -0.360 18.641 19.000 0.001 0.000 1.144 155 A HN 1.626 nan 8.150 nan 0.000 0.472 156 F N -1.082 118.867 119.950 -0.001 0.000 2.597 156 F HA -0.378 4.149 4.527 0.001 0.000 0.617 156 F C 1.370 177.168 175.800 -0.004 0.000 0.497 156 F CA 2.606 60.605 58.000 -0.002 0.000 0.788 156 F CB -2.199 36.800 39.000 -0.002 0.000 1.646 156 F HN 2.257 nan 8.300 nan 0.000 0.258 157 H N 0.100 119.166 119.070 -0.007 0.000 2.970 157 H HA 0.828 5.385 4.556 0.001 0.000 0.226 157 H C 1.656 176.977 175.328 -0.011 0.000 1.909 157 H CA 1.281 57.322 56.048 -0.011 0.000 1.388 157 H CB -0.568 29.183 29.762 -0.018 0.000 1.773 157 H HN 2.354 nan 8.280 nan 0.000 0.559 158 L N 0.485 121.703 121.223 -0.008 0.000 1.947 158 L HA 0.520 4.861 4.340 0.001 0.000 0.211 158 L C 2.422 179.285 176.870 -0.012 0.000 1.098 158 L CA 3.174 58.010 54.840 -0.007 0.000 0.767 158 L CB -1.262 40.794 42.059 -0.005 0.000 0.891 158 L HN 1.163 nan 8.230 nan 0.000 0.436 159 T N -3.625 110.921 114.554 -0.014 0.000 3.945 159 T HA 0.390 4.741 4.350 0.001 0.000 0.307 159 T C 1.485 176.176 174.700 -0.016 0.000 0.891 159 T CA 0.828 62.916 62.100 -0.020 0.000 1.223 159 T CB -1.021 67.835 68.868 -0.020 0.000 1.008 159 T HN 1.590 nan 8.240 nan 0.000 0.465 160 G N 1.876 110.670 108.800 -0.010 0.000 2.563 160 G HA2 0.657 4.617 3.960 0.001 0.000 0.295 160 G HA3 0.657 4.617 3.960 0.001 0.000 0.295 160 G C 0.545 175.443 174.900 -0.004 0.000 0.874 160 G CA 0.894 45.990 45.100 -0.006 0.000 1.642 160 G HN 1.473 nan 8.290 nan 0.000 0.483 161 L N 1.390 122.611 121.223 -0.003 0.000 2.786 161 L HA 0.852 5.193 4.340 0.001 0.000 0.221 161 L C 2.453 179.325 176.870 0.004 0.000 1.721 161 L CA 0.476 55.316 54.840 0.000 0.000 2.738 161 L CB -0.851 41.207 42.059 -0.001 0.000 2.544 161 L HN 0.647 nan 8.230 nan 0.000 0.746 162 F N -0.011 119.943 119.950 0.007 0.000 2.098 162 F HA 0.432 4.959 4.527 0.001 0.000 0.294 162 F C 1.696 177.504 175.800 0.013 0.000 1.107 162 F CA 1.493 59.500 58.000 0.012 0.000 1.234 162 F CB -0.349 38.661 39.000 0.017 0.000 1.002 162 F HN 1.739 nan 8.300 nan 0.000 0.472 163 G N -0.677 108.130 108.800 0.013 0.000 3.678 163 G HA2 0.348 4.308 3.960 0.001 0.000 0.235 163 G HA3 0.348 4.308 3.960 0.001 0.000 0.235 163 G C -1.571 173.339 174.900 0.017 0.000 3.905 163 G CA 0.303 45.412 45.100 0.015 0.000 0.513 163 G HN 0.161 nan 8.290 nan 0.000 0.266 164 P HA 0.106 nan 4.420 nan 0.000 0.220 164 P C 1.492 178.797 177.300 0.008 0.000 1.148 164 P CA 2.054 65.150 63.100 -0.006 0.000 0.803 164 P CB 0.437 32.111 31.700 -0.042 0.000 0.782 165 G N -3.131 105.676 108.800 0.011 0.000 5.253 165 G HA2 0.471 4.432 3.960 0.001 0.000 0.238 165 G HA3 0.471 4.432 3.960 0.001 0.000 0.238 165 G C -0.058 174.855 174.900 0.023 0.000 0.867 165 G CA 0.466 45.580 45.100 0.024 0.000 0.717 165 G HN 0.239 nan 8.290 nan 0.000 0.405 166 M N -1.718 117.894 119.600 0.021 0.000 5.341 166 M HA 0.446 4.926 4.480 0.001 0.000 0.627 166 M C 0.878 177.189 176.300 0.019 0.000 2.350 166 M CA 0.065 55.376 55.300 0.019 0.000 0.338 166 M CB -1.674 30.934 32.600 0.013 0.000 2.290 166 M HN 0.912 nan 8.290 nan 0.000 0.675 167 W N -0.309 121.005 121.300 0.023 0.000 2.388 167 W HA 0.368 5.028 4.660 0.001 0.000 0.294 167 W C 1.460 177.990 176.519 0.019 0.000 1.212 167 W CA 3.105 60.464 57.345 0.023 0.000 1.271 167 W CB -0.421 29.056 29.460 0.027 0.000 1.126 167 W HN 1.840 nan 8.180 nan 0.000 0.535 168 V N -2.740 117.185 119.914 0.019 0.000 3.154 168 V HA 0.588 4.709 4.120 0.001 0.000 0.221 168 V C 0.921 177.024 176.094 0.015 0.000 1.504 168 V CA 1.753 64.062 62.300 0.016 0.000 1.243 168 V CB -0.067 31.766 31.823 0.016 0.000 1.115 168 V HN 1.218 nan 8.190 nan 0.000 0.481 169 S N 0.125 115.836 115.700 0.017 0.000 2.612 169 S HA 0.652 5.123 4.470 0.001 0.000 0.167 169 S C -0.561 174.050 174.600 0.018 0.000 0.961 169 S CA 1.260 59.469 58.200 0.016 0.000 1.085 169 S CB -0.253 62.956 63.200 0.014 0.000 1.477 169 S HN 1.547 nan 8.310 nan 0.000 0.413 170 D N 0.989 121.400 120.400 0.019 0.000 2.855 170 D HA 0.954 5.594 4.640 0.001 0.000 0.231 170 D C -1.010 175.303 176.300 0.021 0.000 1.225 170 D CA -0.087 53.926 54.000 0.022 0.000 1.074 170 D CB -0.679 40.138 40.800 0.028 0.000 1.235 170 D HN 0.964 nan 8.370 nan 0.000 0.635 180 P HA 0.980 nan 4.420 nan 0.000 0.340 180 P C 1.334 178.641 177.300 0.012 0.000 1.299 180 P CA 2.234 65.341 63.100 0.011 0.000 0.813 180 P CB -0.269 31.438 31.700 0.012 0.000 1.911 181 V N -1.661 118.260 119.914 0.013 0.000 2.283 181 V HA 0.464 4.584 4.120 0.001 0.000 0.243 181 V C 1.200 177.304 176.094 0.017 0.000 1.039 181 V CA 2.466 64.775 62.300 0.015 0.000 1.016 181 V CB -0.926 30.907 31.823 0.015 0.000 0.650 181 V HN 1.160 nan 8.190 nan 0.000 0.449 182 A N -2.804 120.026 122.820 0.017 0.000 2.594 182 A HA 0.704 5.025 4.320 0.001 0.000 0.296 182 A C -1.473 176.122 177.584 0.019 0.000 1.056 182 A CA 0.225 52.273 52.037 0.019 0.000 0.693 182 A CB -0.051 18.963 19.000 0.023 0.000 1.278 182 A HN 0.625 nan 8.150 nan 0.000 0.408 183 P HA 0.896 nan 4.420 nan 0.000 0.282 183 P C 0.506 177.818 177.300 0.020 0.000 1.314 183 P CA 2.941 66.052 63.100 0.018 0.000 0.794 183 P CB -0.084 31.626 31.700 0.016 0.000 2.044 184 E N -4.408 115.804 120.200 0.019 0.000 3.454 184 E HA -0.044 4.307 4.350 0.001 0.000 0.262 184 E C 1.184 177.797 176.600 0.022 0.000 1.466 184 E CA 2.422 58.834 56.400 0.021 0.000 2.118 184 E CB -2.113 27.602 29.700 0.024 0.000 2.041 184 E HN 1.998 nan 8.360 nan 0.000 0.490 185 W N -1.663 119.651 121.300 0.024 0.000 3.184 185 W HA 0.650 5.311 4.660 0.001 0.000 0.182 185 W C 1.995 178.531 176.519 0.028 0.000 0.992 185 W CA 2.108 59.468 57.345 0.025 0.000 1.342 185 W CB -0.571 28.903 29.460 0.023 0.000 0.673 185 W HN 2.829 nan 8.180 nan 0.000 0.830 186 G N 0.498 109.317 108.800 0.032 0.000 2.569 186 G HA2 0.159 4.120 3.960 0.001 0.000 0.259 186 G HA3 0.159 4.120 3.960 0.001 0.000 0.259 186 G C -0.272 174.650 174.900 0.037 0.000 1.263 186 G CA 1.711 46.834 45.100 0.038 0.000 0.928 186 G HN 1.260 nan 8.290 nan 0.000 0.572 187 P HA 0.583 nan 4.420 nan 0.000 0.214 187 P C 0.608 177.923 177.300 0.025 0.000 1.144 187 P CA 2.935 66.056 63.100 0.035 0.000 0.884 187 P CB 0.165 31.889 31.700 0.040 0.000 0.784 188 D N -2.380 118.033 120.400 0.023 0.000 2.738 188 D HA 0.476 5.117 4.640 0.001 0.000 0.218 188 D C 0.351 176.665 176.300 0.024 0.000 1.345 188 D CA 0.067 54.079 54.000 0.020 0.000 0.943 188 D CB 0.427 41.233 40.800 0.011 0.000 1.514 188 D HN 0.795 nan 8.370 nan 0.000 0.585 189 G N -0.094 108.722 108.800 0.028 0.000 2.392 189 G HA2 0.370 4.330 3.960 0.001 0.000 0.290 189 G HA3 0.370 4.330 3.960 0.001 0.000 0.290 189 G C 1.327 176.241 174.900 0.023 0.000 1.032 189 G CA 1.291 46.407 45.100 0.027 0.000 1.269 189 G HN 2.585 nan 8.290 nan 0.000 0.511 190 F N -2.231 117.734 119.950 0.025 0.000 2.183 190 F HA 0.248 4.776 4.527 0.001 0.000 0.318 190 F C 1.455 177.275 175.800 0.033 0.000 1.131 190 F CA 1.963 59.979 58.000 0.027 0.000 0.912 190 F CB -1.502 37.512 39.000 0.023 0.000 4.134 190 F HN 2.943 nan 8.300 nan 0.000 0.137 191 N N 1.226 119.948 118.700 0.035 0.000 2.554 191 N HA 0.725 5.466 4.740 0.001 0.000 0.271 191 N C -2.009 173.528 175.510 0.045 0.000 1.081 191 N CA -0.470 52.612 53.050 0.053 0.000 0.994 191 N CB 1.319 39.852 38.487 0.076 0.000 1.641 191 N HN 1.109 nan 8.380 nan 0.000 0.511 192 P HA 0.499 nan 4.420 nan 0.000 0.323 192 P C -0.709 176.608 177.300 0.027 0.000 1.319 192 P CA 0.104 63.150 63.100 -0.091 0.000 0.741 192 P CB -0.105 31.404 31.700 -0.318 0.000 1.545 193 Y N -3.766 116.547 120.300 0.021 0.000 2.798 193 Y HA -0.218 4.332 4.550 0.001 0.000 0.088 193 Y C 1.776 177.687 175.900 0.017 0.000 1.901 193 Y CA 0.270 58.383 58.100 0.021 0.000 1.157 193 Y CB -2.329 36.146 38.460 0.026 0.000 1.804 193 Y HN 0.494 nan 8.280 nan 0.000 0.304 194 N N 2.218 120.996 118.700 0.129 0.000 2.084 194 N HA -0.021 4.719 4.740 0.001 0.000 0.190 194 N C -0.684 174.876 175.510 0.082 0.000 1.030 194 N CA 1.299 54.398 53.050 0.082 0.000 0.849 194 N CB -1.030 37.486 38.487 0.049 0.000 1.012 194 N HN 0.418 nan 8.380 nan 0.000 0.423 195 P HA 0.390 nan 4.420 nan 0.000 0.278 195 P C 1.133 178.465 177.300 0.054 0.000 1.238 195 P CA -0.067 63.070 63.100 0.061 0.000 0.794 195 P CB 1.376 33.108 31.700 0.054 0.000 0.955 196 G N 1.596 110.415 108.800 0.032 0.000 2.424 196 G HA2 -0.005 3.955 3.960 0.001 0.000 0.214 196 G HA3 -0.005 3.955 3.960 0.001 0.000 0.214 196 G C 0.769 175.669 174.900 -0.000 0.000 1.202 196 G CA 0.333 45.445 45.100 0.019 0.000 0.793 196 G HN 0.697 nan 8.290 nan 0.000 0.534 197 G N 0.237 109.038 108.800 0.000 0.000 2.519 197 G HA2 0.554 4.515 3.960 0.001 0.000 0.306 197 G HA3 0.554 4.515 3.960 0.001 0.000 0.306 197 G C 0.693 175.584 174.900 -0.015 0.000 0.965 197 G CA 0.324 45.418 45.100 -0.009 0.000 1.291 197 G HN 0.524 nan 8.290 nan 0.000 0.450 198 V N 4.498 124.388 119.914 -0.040 0.000 2.337 198 V HA 0.473 4.593 4.120 0.001 0.000 0.210 198 V C 2.536 178.615 176.094 -0.025 0.000 1.053 198 V CA 2.922 65.189 62.300 -0.054 0.000 1.093 198 V CB -1.247 30.480 31.823 -0.161 0.000 0.690 198 V HN 2.020 nan 8.190 nan 0.000 0.475 199 V N -1.794 118.116 119.914 -0.007 0.000 0.689 199 V HA -0.044 4.076 4.120 0.001 0.000 0.092 199 V C 2.621 178.728 176.094 0.021 0.000 0.794 199 V CA 4.492 66.813 62.300 0.036 0.000 3.101 199 V CB -1.759 30.071 31.823 0.012 0.000 0.198 199 V HN 2.885 nan 8.190 nan 0.000 0.106 200 A N -2.864 119.943 122.820 -0.023 0.000 3.768 200 A HA -0.378 3.942 4.320 0.001 0.000 0.270 200 A C 1.322 178.820 177.584 -0.143 0.000 1.019 200 A CA 2.720 54.702 52.037 -0.092 0.000 1.058 200 A CB -2.318 16.598 19.000 -0.139 0.000 1.085 200 A HN 2.438 nan 8.150 nan 0.000 0.857 201 H N -3.167 115.902 119.070 -0.001 0.000 2.497 201 H HA 0.091 4.648 4.556 0.001 0.000 0.282 201 H C 2.100 177.429 175.328 0.003 0.000 1.003 201 H CA 1.879 57.929 56.048 0.003 0.000 1.307 201 H CB -0.088 29.675 29.762 0.002 0.000 1.437 201 H HN 1.153 nan 8.280 nan 0.000 0.544 202 H N -0.681 118.455 119.070 0.109 0.000 2.740 202 H HA 0.445 5.002 4.556 0.001 0.000 0.265 202 H C 1.982 177.329 175.328 0.032 0.000 0.978 202 H CA 0.817 56.901 56.048 0.061 0.000 1.198 202 H CB -0.516 29.275 29.762 0.048 0.000 1.467 202 H HN 0.318 nan 8.280 nan 0.000 0.511 203 I N -0.527 120.055 120.570 0.020 0.000 2.947 203 I HA 0.673 4.843 4.170 0.001 0.000 0.263 203 I C 2.495 178.611 176.117 -0.002 0.000 1.130 203 I CA 1.472 62.775 61.300 0.006 0.000 1.448 203 I CB -0.965 37.035 38.000 0.000 0.000 1.222 203 I HN 0.727 nan 8.210 nan 0.000 0.453 204 A N -0.187 122.624 122.820 -0.015 0.000 1.942 204 A HA 0.544 4.864 4.320 0.001 0.000 0.209 204 A C 2.462 180.036 177.584 -0.016 0.000 1.214 204 A CA 1.349 53.373 52.037 -0.023 0.000 0.686 204 A CB -0.727 18.247 19.000 -0.043 0.000 0.871 204 A HN 1.249 nan 8.150 nan 0.000 0.460 205 A N -0.623 122.187 122.820 -0.017 0.000 2.132 205 A HA 0.352 4.672 4.320 0.001 0.000 0.213 205 A C 2.074 179.676 177.584 0.029 0.000 1.154 205 A CA 1.299 53.340 52.037 0.007 0.000 0.753 205 A CB -0.712 18.301 19.000 0.021 0.000 0.826 205 A HN 0.623 nan 8.150 nan 0.000 0.469 206 G N -0.489 108.329 108.800 0.030 0.000 2.551 206 G HA2 0.202 4.163 3.960 0.001 0.000 0.216 206 G HA3 0.202 4.163 3.960 0.001 0.000 0.216 206 G C 1.205 176.116 174.900 0.019 0.000 1.137 206 G CA 1.152 46.270 45.100 0.030 0.000 0.798 206 G HN 0.711 nan 8.290 nan 0.000 0.536 207 I N -0.190 120.388 120.570 0.013 0.000 3.265 207 I HA 0.640 4.811 4.170 0.001 0.000 0.282 207 I C 2.642 178.764 176.117 0.008 0.000 1.207 207 I CA 1.284 62.590 61.300 0.009 0.000 1.449 207 I CB -0.753 37.250 38.000 0.006 0.000 1.121 207 I HN 0.207 nan 8.210 nan 0.000 0.442 208 V N 0.305 120.224 119.914 0.008 0.000 3.235 208 V HA 0.342 4.462 4.120 0.001 0.000 0.259 208 V C 2.396 178.497 176.094 0.011 0.000 1.133 208 V CA 1.871 64.175 62.300 0.007 0.000 1.128 208 V CB -0.910 30.916 31.823 0.004 0.000 0.757 208 V HN 0.507 nan 8.190 nan 0.000 0.469 209 G N 0.154 108.964 108.800 0.016 0.000 2.430 209 G HA2 0.140 4.101 3.960 0.001 0.000 0.216 209 G HA3 0.140 4.101 3.960 0.001 0.000 0.216 209 G C 1.249 176.159 174.900 0.016 0.000 1.146 209 G CA 1.506 46.618 45.100 0.019 0.000 0.793 209 G HN 1.010 nan 8.290 nan 0.000 0.537 210 I N -0.020 120.559 120.570 0.015 0.000 3.810 210 I HA 0.697 4.868 4.170 0.001 0.000 0.322 210 I C 2.087 178.210 176.117 0.010 0.000 1.288 210 I CA 0.977 62.285 61.300 0.012 0.000 1.143 210 I CB -0.809 37.198 38.000 0.012 0.000 1.012 210 I HN 0.347 nan 8.210 nan 0.000 0.423 211 I N -1.663 118.912 120.570 0.010 0.000 4.197 211 I HA 0.717 4.887 4.170 0.001 0.000 0.307 211 I C 2.231 178.352 176.117 0.008 0.000 1.236 211 I CA 1.243 62.547 61.300 0.008 0.000 1.321 211 I CB -0.510 37.494 38.000 0.007 0.000 1.309 211 I HN 0.495 nan 8.210 nan 0.000 0.450 212 A N 0.126 122.951 122.820 0.009 0.000 2.169 212 A HA 0.509 4.830 4.320 0.001 0.000 0.210 212 A C 2.295 179.884 177.584 0.010 0.000 1.168 212 A CA 1.290 53.332 52.037 0.008 0.000 0.813 212 A CB -0.622 18.383 19.000 0.008 0.000 0.861 212 A HN 0.986 nan 8.150 nan 0.000 0.481 213 G N -0.693 108.113 108.800 0.011 0.000 2.651 213 G HA2 0.282 4.242 3.960 0.001 0.000 0.207 213 G HA3 0.282 4.242 3.960 0.001 0.000 0.207 213 G C 1.465 176.372 174.900 0.011 0.000 1.131 213 G CA 0.906 46.014 45.100 0.012 0.000 0.816 213 G HN 0.794 nan 8.290 nan 0.000 0.534 214 L N -0.079 121.150 121.223 0.010 0.000 2.201 214 L HA 0.427 4.768 4.340 0.001 0.000 0.212 214 L C 2.939 179.814 176.870 0.008 0.000 1.105 214 L CA 2.487 57.332 54.840 0.009 0.000 0.775 214 L CB -1.984 40.080 42.059 0.009 0.000 0.913 214 L HN 0.462 nan 8.230 nan 0.000 0.440 215 F N -0.784 119.170 119.950 0.007 0.000 2.664 215 F HA 0.224 4.752 4.527 0.001 0.000 0.296 215 F C 2.452 178.256 175.800 0.007 0.000 1.125 215 F CA 1.945 59.949 58.000 0.007 0.000 1.444 215 F CB -1.667 37.336 39.000 0.006 0.000 1.114 215 F HN 0.831 nan 8.300 nan 0.000 0.576 216 H N -0.839 118.236 119.070 0.008 0.000 2.470 216 H HA 0.232 4.788 4.556 0.001 0.000 0.289 216 H C 2.444 177.776 175.328 0.008 0.000 1.033 216 H CA 1.754 57.806 56.048 0.008 0.000 1.331 216 H CB -0.961 28.806 29.762 0.009 0.000 1.414 216 H HN 0.853 nan 8.280 nan 0.000 0.545 217 I N 0.522 121.097 120.570 0.008 0.000 2.614 217 I HA 0.463 4.633 4.170 0.001 0.000 0.258 217 I C 1.715 177.836 176.117 0.007 0.000 1.189 217 I CA 1.381 62.685 61.300 0.008 0.000 1.462 217 I CB -1.503 36.502 38.000 0.008 0.000 1.092 217 I HN 0.899 nan 8.210 nan 0.000 0.442 218 L N -2.468 118.758 121.223 0.006 0.000 2.391 218 L HA 0.952 5.293 4.340 0.001 0.000 0.266 218 L C 2.138 179.010 176.870 0.005 0.000 1.035 218 L CA 0.298 55.141 54.840 0.005 0.000 0.877 218 L CB 0.215 42.277 42.059 0.005 0.000 1.504 218 L HN 2.025 nan 8.230 nan 0.000 0.503 219 V N -2.776 117.140 119.914 0.004 0.000 0.588 219 V HA 0.010 4.131 4.120 0.001 0.000 0.092 219 V C 2.252 178.348 176.094 0.004 0.000 1.830 219 V CA 5.185 67.488 62.300 0.004 0.000 3.401 219 V CB -2.080 29.745 31.823 0.004 0.000 0.689 219 V HN 3.212 nan 8.190 nan 0.000 0.712 220 R N -0.913 119.589 120.500 0.004 0.000 3.079 220 R HA 0.122 4.462 4.340 0.001 0.000 0.254 220 R C -0.754 175.548 176.300 0.004 0.000 0.900 220 R CA 1.389 57.492 56.100 0.004 0.000 0.641 220 R CB -3.248 27.055 30.300 0.004 0.000 1.307 220 R HN 2.113 nan 8.270 nan 0.000 0.477 221 P HA 0.424 nan 4.420 nan 0.000 0.266 221 P C -1.138 176.164 177.300 0.003 0.000 1.215 221 P CA 0.414 63.516 63.100 0.003 0.000 0.763 221 P CB 1.251 32.953 31.700 0.003 0.000 0.806 222 P HA 0.316 nan 4.420 nan 0.000 0.236 222 P C 0.307 177.608 177.300 0.003 0.000 1.749 222 P CA 0.187 63.288 63.100 0.003 0.000 0.994 222 P CB -0.568 31.134 31.700 0.002 0.000 1.599 223 Q N -1.046 118.756 119.800 0.003 0.000 2.492 223 Q HA 0.537 4.878 4.340 0.001 0.000 0.238 223 Q C 1.807 177.808 176.000 0.003 0.000 1.045 223 Q CA 0.697 56.501 55.803 0.002 0.000 0.934 223 Q CB -0.240 28.499 28.738 0.003 0.000 1.276 223 Q HN 0.572 nan 8.270 nan 0.000 0.521 224 R N -0.244 120.257 120.500 0.002 0.000 2.062 224 R HA 0.489 4.830 4.340 0.001 0.000 0.229 224 R C 2.050 178.352 176.300 0.002 0.000 1.128 224 R CA 2.481 58.583 56.100 0.002 0.000 0.960 224 R CB -1.587 28.714 30.300 0.002 0.000 0.855 224 R HN 2.587 nan 8.270 nan 0.000 0.432 225 L N -1.709 119.516 121.223 0.002 0.000 3.389 225 L HA 0.353 4.694 4.340 0.001 0.000 0.644 225 L C 1.203 178.074 176.870 0.002 0.000 1.039 225 L CA 1.235 56.077 54.840 0.003 0.000 1.211 225 L CB -3.076 38.985 42.059 0.003 0.000 1.459 225 L HN 2.493 nan 8.230 nan 0.000 0.785 226 Y N -1.642 118.659 120.300 0.002 0.000 2.930 226 Y HA 0.183 4.734 4.550 0.001 0.000 0.464 226 Y C 1.863 177.764 175.900 0.002 0.000 1.220 226 Y CA 2.777 60.878 58.100 0.002 0.000 2.415 226 Y CB -2.052 36.409 38.460 0.002 0.000 1.259 226 Y HN 2.686 nan 8.280 nan 0.000 0.637 227 K N 0.096 120.497 120.400 0.002 0.000 2.167 227 K HA 0.731 5.052 4.320 0.001 0.000 0.203 227 K C 1.211 177.812 176.600 0.002 0.000 1.052 227 K CA 2.258 58.546 56.287 0.002 0.000 0.956 227 K CB -0.390 32.111 32.500 0.002 0.000 0.735 227 K HN 2.723 nan 8.250 nan 0.000 0.451 228 A N -1.519 121.302 122.820 0.003 0.000 2.465 228 A HA 0.688 5.008 4.320 0.001 0.000 0.292 228 A C 0.029 177.615 177.584 0.003 0.000 1.041 228 A CA -0.052 51.987 52.037 0.003 0.000 0.718 228 A CB 0.475 19.477 19.000 0.003 0.000 1.266 228 A HN 1.128 nan 8.150 nan 0.000 0.403 229 L N 1.359 122.584 121.223 0.004 0.000 2.731 229 L HA 0.999 5.340 4.340 0.001 0.000 0.199 229 L C 1.346 178.219 176.870 0.005 0.000 1.976 229 L CA 0.099 54.942 54.840 0.004 0.000 2.802 229 L CB -0.797 41.264 42.059 0.004 0.000 2.882 229 L HN 1.606 nan 8.230 nan 0.000 0.651 230 R N -0.891 119.612 120.500 0.005 0.000 2.865 230 R HA 0.664 5.005 4.340 0.001 0.000 0.370 230 R C 0.591 176.894 176.300 0.006 0.000 1.168 230 R CA 0.942 57.045 56.100 0.006 0.000 1.058 230 R CB -0.560 29.744 30.300 0.007 0.000 1.419 230 R HN 2.048 nan 8.270 nan 0.000 0.580 231 M N -1.204 118.399 119.600 0.005 0.000 2.333 231 M HA 0.487 4.968 4.480 0.001 0.000 0.257 231 M C 1.673 177.975 176.300 0.004 0.000 1.078 231 M CA 1.091 56.393 55.300 0.004 0.000 1.005 231 M CB 0.295 32.897 32.600 0.004 0.000 1.444 231 M HN 0.532 nan 8.290 nan 0.000 0.496 232 G N -0.306 108.497 108.800 0.004 0.000 2.831 232 G HA2 0.446 4.406 3.960 0.001 0.000 0.200 232 G HA3 0.446 4.406 3.960 0.001 0.000 0.200 232 G C 0.437 175.340 174.900 0.004 0.000 1.130 232 G CA 1.158 46.260 45.100 0.004 0.000 0.678 232 G HN 0.976 nan 8.290 nan 0.000 0.795 233 N N -1.078 117.626 118.700 0.006 0.000 2.402 233 N HA 0.616 5.357 4.740 0.001 0.000 0.294 233 N C 0.810 176.325 175.510 0.008 0.000 1.203 233 N CA -0.048 53.006 53.050 0.007 0.000 0.838 233 N CB 1.218 39.709 38.487 0.007 0.000 1.306 233 N HN 0.720 nan 8.380 nan 0.000 0.510 234 I N -1.040 119.536 120.570 0.010 0.000 3.883 234 I HA 0.523 4.694 4.170 0.001 0.000 0.326 234 I C 2.124 178.249 176.117 0.013 0.000 1.283 234 I CA 1.417 62.724 61.300 0.012 0.000 1.161 234 I CB -1.579 36.429 38.000 0.013 0.000 1.012 234 I HN 0.953 nan 8.210 nan 0.000 0.421 235 E N 0.508 120.716 120.200 0.013 0.000 2.152 235 E HA -0.094 4.256 4.350 0.001 0.000 0.192 235 E C 2.219 178.826 176.600 0.012 0.000 0.983 235 E CA 1.728 58.136 56.400 0.013 0.000 0.818 235 E CB -1.554 28.153 29.700 0.013 0.000 0.758 235 E HN 0.880 nan 8.360 nan 0.000 0.467 236 T N 0.088 114.648 114.554 0.010 0.000 2.821 236 T HA 0.225 4.575 4.350 0.001 0.000 0.267 236 T C 2.420 177.126 174.700 0.010 0.000 1.046 236 T CA 2.924 65.029 62.100 0.009 0.000 1.139 236 T CB -0.731 68.141 68.868 0.008 0.000 0.871 236 T HN 0.797 nan 8.240 nan 0.000 0.454 237 V N 1.017 120.937 119.914 0.011 0.000 2.548 237 V HA 0.345 4.466 4.120 0.001 0.000 0.249 237 V C 3.169 179.271 176.094 0.013 0.000 1.055 237 V CA 2.290 64.597 62.300 0.012 0.000 1.065 237 V CB -1.231 30.600 31.823 0.012 0.000 0.681 237 V HN 0.646 nan 8.190 nan 0.000 0.462 238 L N -0.594 120.637 121.223 0.014 0.000 2.141 238 L HA 0.192 4.533 4.340 0.001 0.000 0.209 238 L C 2.753 179.631 176.870 0.014 0.000 1.094 238 L CA 2.914 57.764 54.840 0.016 0.000 0.763 238 L CB -1.816 40.254 42.059 0.018 0.000 0.908 238 L HN 0.728 nan 8.230 nan 0.000 0.437 239 S N -0.377 115.331 115.700 0.012 0.000 2.515 239 S HA 0.191 4.662 4.470 0.001 0.000 0.231 239 S C 2.309 176.915 174.600 0.010 0.000 0.987 239 S CA 1.478 59.684 58.200 0.010 0.000 0.936 239 S CB -0.658 62.547 63.200 0.009 0.000 0.766 239 S HN 1.049 nan 8.310 nan 0.000 0.528 240 S N 0.210 115.916 115.700 0.010 0.000 2.496 240 S HA 0.474 4.945 4.470 0.001 0.000 0.224 240 S C 2.099 176.706 174.600 0.011 0.000 0.996 240 S CA 1.303 59.510 58.200 0.010 0.000 0.927 240 S CB -0.510 62.697 63.200 0.010 0.000 0.774 240 S HN 0.729 nan 8.310 nan 0.000 0.524 241 S N 0.442 116.150 115.700 0.013 0.000 2.486 241 S HA 0.497 4.968 4.470 0.001 0.000 0.220 241 S C 2.071 176.679 174.600 0.013 0.000 1.011 241 S CA 0.895 59.103 58.200 0.014 0.000 0.921 241 S CB -0.809 62.401 63.200 0.017 0.000 0.785 241 S HN 0.921 nan 8.310 nan 0.000 0.517 242 I N 0.582 121.159 120.570 0.011 0.000 2.406 242 I HA 0.520 4.691 4.170 0.001 0.000 0.249 242 I C 2.673 178.794 176.117 0.006 0.000 1.122 242 I CA 1.645 62.950 61.300 0.009 0.000 1.431 242 I CB -1.599 36.406 38.000 0.008 0.000 1.087 242 I HN 0.500 nan 8.210 nan 0.000 0.424 243 A N 0.194 123.018 122.820 0.006 0.000 2.119 243 A HA 0.347 4.668 4.320 0.001 0.000 0.217 243 A C 2.491 180.078 177.584 0.005 0.000 1.153 243 A CA 1.496 53.535 52.037 0.004 0.000 0.692 243 A CB -0.694 18.309 19.000 0.004 0.000 0.799 243 A HN 1.280 nan 8.150 nan 0.000 0.458 244 A N -0.739 122.086 122.820 0.008 0.000 2.132 244 A HA 0.428 4.748 4.320 0.001 0.000 0.213 244 A C 1.989 179.580 177.584 0.011 0.000 1.154 244 A CA 1.108 53.151 52.037 0.010 0.000 0.753 244 A CB -0.632 18.376 19.000 0.014 0.000 0.826 244 A HN 0.948 nan 8.150 nan 0.000 0.469 245 V N -2.367 117.552 119.914 0.009 0.000 2.951 245 V HA 0.215 4.336 4.120 0.001 0.000 0.255 245 V C 2.454 178.549 176.094 0.002 0.000 1.088 245 V CA 2.149 64.454 62.300 0.008 0.000 1.109 245 V CB -1.292 30.536 31.823 0.007 0.000 0.724 245 V HN 0.593 nan 8.190 nan 0.000 0.471 246 F N -1.027 118.923 119.950 0.000 0.000 2.615 246 F HA 0.326 4.854 4.527 0.001 0.000 0.297 246 F C 2.172 177.970 175.800 -0.003 0.000 1.124 246 F CA 1.521 59.518 58.000 -0.005 0.000 1.451 246 F CB -0.963 38.033 39.000 -0.006 0.000 1.103 246 F HN 0.519 nan 8.300 nan 0.000 0.569 247 F N -0.620 119.330 119.950 0.001 0.000 2.717 247 F HA 0.642 5.170 4.527 0.001 0.000 0.295 247 F C 2.157 177.960 175.800 0.005 0.000 1.117 247 F CA 0.901 58.902 58.000 0.002 0.000 1.361 247 F CB -0.853 38.150 39.000 0.004 0.000 1.112 247 F HN 0.430 nan 8.300 nan 0.000 0.594 248 A N -0.365 122.460 122.820 0.008 0.000 2.063 248 A HA 0.473 4.794 4.320 0.001 0.000 0.211 248 A C 2.283 179.872 177.584 0.009 0.000 1.177 248 A CA 1.324 53.369 52.037 0.013 0.000 0.759 248 A CB -0.867 18.145 19.000 0.020 0.000 0.857 248 A HN 0.966 nan 8.150 nan 0.000 0.468 249 A N -1.319 121.503 122.820 0.003 0.000 1.943 249 A HA 0.314 4.634 4.320 0.001 0.000 0.213 249 A C 2.217 179.796 177.584 -0.008 0.000 1.181 249 A CA 1.384 53.419 52.037 -0.002 0.000 0.653 249 A CB -0.948 18.049 19.000 -0.005 0.000 0.833 249 A HN 1.030 nan 8.150 nan 0.000 0.451 250 F N -0.249 119.696 119.950 -0.009 0.000 2.325 250 F HA 0.275 4.802 4.527 0.001 0.000 0.299 250 F C 2.507 178.300 175.800 -0.012 0.000 1.090 250 F CA 1.604 59.597 58.000 -0.012 0.000 1.392 250 F CB -1.002 37.991 39.000 -0.012 0.000 1.053 250 F HN 0.318 nan 8.300 nan 0.000 0.521 251 V N 0.070 119.979 119.914 -0.008 0.000 2.725 251 V HA 0.214 4.335 4.120 0.001 0.000 0.247 251 V C 2.527 178.609 176.094 -0.020 0.000 1.058 251 V CA 1.996 64.290 62.300 -0.009 0.000 1.080 251 V CB -0.934 30.890 31.823 0.000 0.000 0.713 251 V HN 0.636 nan 8.190 nan 0.000 0.465 252 V N -0.254 119.650 119.914 -0.017 0.000 2.379 252 V HA 0.099 4.219 4.120 0.001 0.000 0.245 252 V C 2.668 178.739 176.094 -0.040 0.000 1.044 252 V CA 2.893 65.175 62.300 -0.030 0.000 1.036 252 V CB -0.871 30.945 31.823 -0.012 0.000 0.664 252 V HN 0.572 nan 8.190 nan 0.000 0.453 253 A N 0.389 123.195 122.820 -0.023 0.000 1.968 253 A HA 0.187 4.507 4.320 0.001 0.000 0.217 253 A C 2.384 179.953 177.584 -0.026 0.000 1.169 253 A CA 1.621 53.647 52.037 -0.019 0.000 0.638 253 A CB -0.956 18.038 19.000 -0.011 0.000 0.812 253 A HN 0.927 nan 8.150 nan 0.000 0.446 254 G N -1.516 107.267 108.800 -0.028 0.000 2.679 254 G HA2 0.179 4.140 3.960 0.001 0.000 0.212 254 G HA3 0.179 4.140 3.960 0.001 0.000 0.212 254 G C 1.249 176.125 174.900 -0.040 0.000 1.137 254 G CA 1.598 46.682 45.100 -0.027 0.000 0.787 254 G HN 0.610 nan 8.290 nan 0.000 0.534 255 T N -0.216 114.299 114.554 -0.064 0.000 2.896 255 T HA 0.210 4.560 4.350 0.001 0.000 0.263 255 T C 2.496 177.139 174.700 -0.096 0.000 1.050 255 T CA 2.496 64.532 62.100 -0.107 0.000 1.140 255 T CB -0.343 68.408 68.868 -0.196 0.000 0.877 255 T HN 0.392 nan 8.240 nan 0.000 0.457 256 M N -0.771 118.787 119.600 -0.071 0.000 2.279 256 M HA 0.349 4.830 4.480 0.001 0.000 0.264 256 M C 2.578 178.861 176.300 -0.028 0.000 1.062 256 M CA 2.204 57.476 55.300 -0.047 0.000 1.099 256 M CB -2.243 30.342 32.600 -0.025 0.000 1.394 256 M HN 1.825 nan 8.290 nan 0.000 0.426 257 W N -3.985 117.300 121.300 -0.025 0.000 3.160 257 W HA 0.232 4.893 4.660 0.001 0.000 0.299 257 W C 0.388 176.902 176.519 -0.008 0.000 1.141 257 W CA 0.762 58.098 57.345 -0.015 0.000 0.612 257 W CB -2.905 26.549 29.460 -0.011 0.000 2.186 257 W HN 2.512 nan 8.180 nan 0.000 1.364 404 G N -1.371 107.442 108.800 0.022 0.000 4.379 404 G HA2 0.706 4.666 3.960 0.001 0.000 0.243 404 G HA3 0.706 4.666 3.960 0.001 0.000 0.243 404 G C -0.209 174.699 174.900 0.013 0.000 1.009 404 G CA 1.741 46.847 45.100 0.009 0.000 0.646 404 G HN 1.123 nan 8.290 nan 0.000 0.475 405 E N -0.548 119.663 120.200 0.018 0.000 3.471 405 E HA 0.764 5.115 4.350 0.001 0.000 0.253 405 E C 2.155 178.764 176.600 0.016 0.000 1.036 405 E CA 0.619 57.031 56.400 0.020 0.000 0.924 405 E CB -0.574 29.142 29.700 0.028 0.000 3.088 405 E HN 1.140 nan 8.360 nan 0.000 0.570 406 L N -0.349 120.888 121.223 0.023 0.000 2.341 406 L HA 0.508 4.849 4.340 0.001 0.000 0.214 406 L C 1.804 178.683 176.870 0.015 0.000 1.115 406 L CA 2.189 57.041 54.840 0.020 0.000 0.820 406 L CB -1.724 40.351 42.059 0.026 0.000 0.944 406 L HN 1.067 nan 8.230 nan 0.000 0.452 407 N N 0.005 118.715 118.700 0.016 0.000 2.726 407 N HA 0.500 5.241 4.740 0.001 0.000 0.253 407 N C 0.600 176.086 175.510 -0.041 0.000 1.530 407 N CA 0.104 53.150 53.050 -0.007 0.000 0.772 407 N CB 0.370 38.865 38.487 0.014 0.000 1.220 407 N HN 0.748 nan 8.380 nan 0.000 0.508 408 G N 0.058 108.834 108.800 -0.040 0.000 2.778 408 G HA2 0.515 4.476 3.960 0.001 0.000 0.287 408 G HA3 0.515 4.476 3.960 0.001 0.000 0.287 408 G C 0.334 175.176 174.900 -0.097 0.000 0.747 408 G CA 1.134 46.202 45.100 -0.053 0.000 1.961 408 G HN 1.153 nan 8.290 nan 0.000 0.539 409 Q N -0.678 119.017 119.800 -0.175 0.000 3.177 409 Q HA 0.959 5.299 4.340 0.001 0.000 0.339 409 Q C 0.011 175.806 176.000 -0.342 0.000 0.912 409 Q CA 0.023 55.684 55.803 -0.237 0.000 0.818 409 Q CB 0.612 29.188 28.738 -0.270 0.000 1.448 409 Q HN 1.289 nan 8.270 nan 0.000 0.489 410 T N -0.455 113.865 114.554 -0.390 0.000 2.900 410 T HA 0.777 5.128 4.350 0.001 0.000 0.295 410 T C -0.537 173.895 174.700 -0.448 0.000 1.044 410 T CA -0.618 61.268 62.100 -0.356 0.000 0.995 410 T CB 0.676 69.463 68.868 -0.134 0.000 1.072 410 T HN 0.528 nan 8.240 nan 0.000 0.473 411 F N 0.535 120.486 119.950 0.002 0.000 2.456 411 F HA 0.784 5.312 4.527 0.001 0.000 0.364 411 F C 1.749 177.550 175.800 0.001 0.000 1.092 411 F CA 0.587 58.587 58.000 0.002 0.000 1.125 411 F CB 1.111 40.112 39.000 0.002 0.000 1.543 411 F HN 0.788 nan 8.300 nan 0.000 0.504 412 T N -2.345 112.352 114.554 0.239 0.000 3.466 412 T HA 0.219 4.569 4.350 0.001 0.000 0.281 412 T C 0.192 174.943 174.700 0.085 0.000 0.857 412 T CA 0.321 62.493 62.100 0.119 0.000 0.961 412 T CB -1.457 67.458 68.868 0.077 0.000 1.211 412 T HN 0.598 nan 8.240 nan 0.000 0.559 413 D N 1.757 122.209 120.400 0.086 0.000 2.382 413 D HA 0.632 5.272 4.640 0.001 0.000 0.245 413 D C -0.316 175.989 176.300 0.009 0.000 1.120 413 D CA -0.397 53.626 54.000 0.039 0.000 0.890 413 D CB 0.037 40.857 40.800 0.033 0.000 1.201 413 D HN 0.373 nan 8.370 nan 0.000 0.433 414 P HA 0.053 nan 4.420 nan 0.000 0.216 414 P C 0.937 178.211 177.300 -0.044 0.000 1.150 414 P CA 2.461 65.551 63.100 -0.017 0.000 0.837 414 P CB -1.642 30.051 31.700 -0.010 0.000 0.786 415 P HA 0.078 4.499 4.420 0.001 0.000 0.221 415 P C 1.802 179.027 177.300 -0.125 0.000 1.145 415 P CA 2.399 65.459 63.100 -0.066 0.000 0.795 415 P CB -1.158 30.514 31.700 -0.047 0.000 0.775 416 T N -1.635 112.817 114.554 -0.170 0.000 2.812 416 T HA 0.251 4.601 4.350 0.001 0.000 0.264 416 T C 2.260 176.758 174.700 -0.336 0.000 1.042 416 T CA 2.152 64.025 62.100 -0.378 0.000 1.140 416 T CB -0.694 67.874 68.868 -0.499 0.000 0.870 416 T HN 0.562 nan 8.240 nan 0.000 0.445 417 V N 0.876 120.684 119.914 -0.177 0.000 2.667 417 V HA 0.354 4.475 4.120 0.001 0.000 0.252 417 V C 2.657 178.695 176.094 -0.092 0.000 1.065 417 V CA 2.364 64.598 62.300 -0.109 0.000 1.083 417 V CB -1.357 30.438 31.823 -0.046 0.000 0.692 417 V HN 0.635 nan 8.190 nan 0.000 0.468 418 K N -0.247 120.098 120.400 -0.091 0.000 2.458 418 K HA 0.617 4.938 4.320 0.001 0.000 0.194 418 K C 1.566 178.118 176.600 -0.080 0.000 1.024 418 K CA 1.267 57.513 56.287 -0.069 0.000 1.108 418 K CB -0.569 31.899 32.500 -0.053 0.000 0.846 418 K HN 1.025 nan 8.250 nan 0.000 0.518 419 S N -2.372 113.257 115.700 -0.119 0.000 2.628 419 S HA 0.386 4.857 4.470 0.001 0.000 0.246 419 S C 2.061 176.589 174.600 -0.120 0.000 1.062 419 S CA 0.767 58.895 58.200 -0.119 0.000 1.028 419 S CB -0.148 62.961 63.200 -0.152 0.000 0.985 419 S HN 0.813 nan 8.310 nan 0.000 0.551 420 Y N 0.106 120.324 120.300 -0.138 0.000 2.389 420 Y HA 0.627 5.177 4.550 0.001 0.000 0.292 420 Y C 2.655 178.526 175.900 -0.049 0.000 1.117 420 Y CA 1.121 59.162 58.100 -0.098 0.000 1.195 420 Y CB -0.871 37.523 38.460 -0.110 0.000 1.076 420 Y HN 0.511 nan 8.280 nan 0.000 0.548 421 A N 0.713 123.504 122.820 -0.048 0.000 2.021 421 A HA 0.177 4.498 4.320 0.001 0.000 0.216 421 A C 2.261 179.830 177.584 -0.025 0.000 1.163 421 A CA 1.609 53.629 52.037 -0.028 0.000 0.676 421 A CB -0.848 18.137 19.000 -0.025 0.000 0.818 421 A HN 0.763 nan 8.150 nan 0.000 0.453 422 R N -0.641 119.839 120.500 -0.034 0.000 2.193 422 R HA 0.098 4.438 4.340 0.001 0.000 0.213 422 R C 2.319 178.605 176.300 -0.023 0.000 1.055 422 R CA 2.058 58.142 56.100 -0.028 0.000 0.995 422 R CB -1.497 28.783 30.300 -0.033 0.000 0.893 422 R HN 0.691 nan 8.270 nan 0.000 0.459 423 K N 0.010 120.395 120.400 -0.025 0.000 2.116 423 K HA 0.443 4.763 4.320 0.001 0.000 0.203 423 K C 2.550 179.145 176.600 -0.008 0.000 1.052 423 K CA 1.198 57.475 56.287 -0.016 0.000 0.952 423 K CB -0.780 31.709 32.500 -0.018 0.000 0.729 423 K HN 0.669 nan 8.250 nan 0.000 0.446 424 A N 0.871 123.686 122.820 -0.007 0.000 2.121 424 A HA 0.277 4.598 4.320 0.001 0.000 0.218 424 A C 2.637 180.220 177.584 -0.002 0.000 1.154 424 A CA 1.691 53.728 52.037 -0.001 0.000 0.679 424 A CB -0.914 18.086 19.000 0.001 0.000 0.795 424 A HN 0.925 nan 8.150 nan 0.000 0.458 425 I N -2.019 118.548 120.570 -0.005 0.000 2.286 425 I HA 0.163 4.333 4.170 0.001 0.000 0.245 425 I C 2.747 178.862 176.117 -0.003 0.000 1.104 425 I CA 2.286 63.583 61.300 -0.005 0.000 1.397 425 I CB -2.048 35.947 38.000 -0.008 0.000 1.072 425 I HN 0.599 nan 8.210 nan 0.000 0.417 426 F N 0.423 120.370 119.950 -0.004 0.000 2.234 426 F HA 0.370 4.898 4.527 0.001 0.000 0.299 426 F C 1.945 177.746 175.800 0.001 0.000 1.087 426 F CA 1.710 59.709 58.000 -0.002 0.000 1.340 426 F CB -0.725 38.273 39.000 -0.003 0.000 1.031 426 F HN 1.109 nan 8.300 nan 0.000 0.500 427 G N -1.819 106.982 108.800 0.002 0.000 2.419 427 G HA2 0.494 4.454 3.960 0.001 0.000 0.061 427 G HA3 0.494 4.454 3.960 0.001 0.000 0.061 427 G C -0.278 174.626 174.900 0.006 0.000 0.907 427 G CA 0.606 45.709 45.100 0.005 0.000 1.174 427 G HN 1.204 nan 8.290 nan 0.000 0.468 428 E N -0.680 119.525 120.200 0.008 0.000 2.191 428 E HA 0.784 5.135 4.350 0.001 0.000 0.278 428 E C 0.432 177.038 176.600 0.011 0.000 0.972 428 E CA -0.263 56.143 56.400 0.011 0.000 0.804 428 E CB 0.777 30.485 29.700 0.012 0.000 1.110 428 E HN 2.089 nan 8.360 nan 0.000 0.394 429 I N -0.030 120.548 120.570 0.013 0.000 2.587 429 I HA 0.628 4.798 4.170 0.001 0.000 0.284 429 I C 0.455 176.583 176.117 0.018 0.000 1.134 429 I CA 0.641 61.950 61.300 0.015 0.000 1.410 429 I CB -1.361 36.651 38.000 0.021 0.000 1.392 429 I HN 1.611 nan 8.210 nan 0.000 0.545 430 F N 2.729 122.688 119.950 0.016 0.000 2.708 430 F HA 0.851 5.379 4.527 0.001 0.000 0.309 430 F C -0.176 175.634 175.800 0.015 0.000 1.120 430 F CA -0.612 57.399 58.000 0.018 0.000 0.978 430 F CB -0.036 38.973 39.000 0.016 0.000 1.283 430 F HN 1.540 nan 8.300 nan 0.000 0.439 431 E N 0.061 120.272 120.200 0.018 0.000 2.322 431 E HA 1.029 5.380 4.350 0.001 0.000 0.257 431 E C -0.473 176.135 176.600 0.014 0.000 1.155 431 E CA -0.348 56.062 56.400 0.016 0.000 0.936 431 E CB 1.193 30.905 29.700 0.019 0.000 1.130 431 E HN 2.583 nan 8.360 nan 0.000 0.465 432 F N -1.920 118.037 119.950 0.013 0.000 2.725 432 F HA 0.575 5.102 4.527 0.001 0.000 0.309 432 F C -0.333 175.474 175.800 0.011 0.000 1.132 432 F CA -0.511 57.496 58.000 0.012 0.000 0.957 432 F CB 0.578 39.585 39.000 0.012 0.000 1.286 432 F HN 0.920 nan 8.300 nan 0.000 0.440 433 D N 0.731 121.138 120.400 0.012 0.000 2.524 433 D HA 0.571 5.212 4.640 0.001 0.000 0.222 433 D C 0.788 177.094 176.300 0.011 0.000 1.142 433 D CA 0.421 54.428 54.000 0.011 0.000 0.973 433 D CB 0.337 41.144 40.800 0.012 0.000 1.025 433 D HN 1.842 nan 8.370 nan 0.000 0.519 434 T N -1.342 113.218 114.554 0.009 0.000 3.160 434 T HA 0.378 4.729 4.350 0.001 0.000 0.257 434 T C 1.460 176.165 174.700 0.008 0.000 1.147 434 T CA 1.346 63.451 62.100 0.008 0.000 1.064 434 T CB -0.207 68.664 68.868 0.006 0.000 0.949 434 T HN 0.642 nan 8.240 nan 0.000 0.526 435 E N 0.587 120.792 120.200 0.008 0.000 2.311 435 E HA 0.536 4.887 4.350 0.001 0.000 0.198 435 E C 1.376 177.981 176.600 0.009 0.000 1.115 435 E CA 0.591 56.995 56.400 0.007 0.000 1.140 435 E CB -1.475 28.229 29.700 0.007 0.000 1.204 435 E HN 0.809 nan 8.360 nan 0.000 0.446 436 T N -0.747 113.813 114.554 0.010 0.000 3.244 436 T HA 0.622 4.973 4.350 0.001 0.000 0.186 436 T C 1.381 176.087 174.700 0.011 0.000 0.768 436 T CA 1.199 63.306 62.100 0.012 0.000 2.211 436 T CB -0.547 68.329 68.868 0.015 0.000 2.114 436 T HN 1.075 nan 8.240 nan 0.000 0.420 437 L N 1.158 122.387 121.223 0.011 0.000 2.255 437 L HA 0.715 5.056 4.340 0.001 0.000 0.289 437 L C 1.144 178.016 176.870 0.004 0.000 1.046 437 L CA 0.758 55.602 54.840 0.007 0.000 0.816 437 L CB -1.196 40.868 42.059 0.008 0.000 1.197 437 L HN 1.658 nan 8.230 nan 0.000 0.427 438 N N 1.060 119.760 118.700 0.001 0.000 1.504 438 N HA 0.293 5.033 4.740 0.001 0.000 0.155 438 N C 1.024 176.535 175.510 0.002 0.000 0.736 438 N CA 2.515 55.565 53.050 -0.000 0.000 1.095 438 N CB -1.547 36.938 38.487 -0.002 0.000 1.315 438 N HN 3.019 nan 8.380 nan 0.000 0.467 439 S N -1.497 114.204 115.700 0.002 0.000 2.586 439 S HA 0.737 5.207 4.470 0.001 0.000 0.277 439 S C -0.363 174.239 174.600 0.004 0.000 1.131 439 S CA 1.298 59.500 58.200 0.003 0.000 0.848 439 S CB -0.367 62.834 63.200 0.001 0.000 1.091 439 S HN 2.330 nan 8.310 nan 0.000 0.453 440 D N -0.702 119.701 120.400 0.005 0.000 2.358 440 D HA 0.732 5.373 4.640 0.001 0.000 0.244 440 D C 0.923 177.224 176.300 0.003 0.000 1.163 440 D CA -0.010 53.993 54.000 0.006 0.000 0.945 440 D CB 1.020 41.824 40.800 0.007 0.000 1.152 440 D HN 2.125 nan 8.370 nan 0.000 0.451 441 G N -2.476 106.325 108.800 0.002 0.000 4.275 441 G HA2 0.532 4.493 3.960 0.001 0.000 0.226 441 G HA3 0.532 4.493 3.960 0.001 0.000 0.226 441 G C 0.258 175.157 174.900 -0.003 0.000 1.391 441 G CA 0.876 45.975 45.100 -0.001 0.000 1.225 441 G HN 1.847 nan 8.290 nan 0.000 0.627 442 I N -2.476 118.093 120.570 -0.001 0.000 3.612 442 I HA 0.795 4.966 4.170 0.001 0.000 0.267 442 I C 1.620 177.734 176.117 -0.005 0.000 1.072 442 I CA 1.032 62.329 61.300 -0.005 0.000 1.429 442 I CB -0.411 37.586 38.000 -0.006 0.000 1.875 442 I HN 2.034 nan 8.210 nan 0.000 0.380 443 F N 0.265 120.217 119.950 0.002 0.000 2.134 443 F HA 0.456 4.984 4.527 0.001 0.000 0.495 443 F C -0.019 175.782 175.800 0.001 0.000 1.259 443 F CA 0.650 58.654 58.000 0.005 0.000 1.591 443 F CB -1.889 37.112 39.000 0.003 0.000 2.539 443 F HN 2.681 nan 8.300 nan 0.000 0.726 444 R N 1.283 121.790 120.500 0.012 0.000 2.844 444 R HA 1.147 5.488 4.340 0.001 0.000 0.264 444 R C 0.273 176.590 176.300 0.029 0.000 1.077 444 R CA 0.135 56.237 56.100 0.004 0.000 0.953 444 R CB 0.089 30.380 30.300 -0.015 0.000 1.272 444 R HN 2.962 nan 8.270 nan 0.000 0.447 445 T N -0.608 113.962 114.554 0.027 0.000 2.749 445 T HA 0.586 4.937 4.350 0.001 0.000 0.287 445 T C 1.247 176.042 174.700 0.159 0.000 0.970 445 T CA 0.407 62.545 62.100 0.064 0.000 0.980 445 T CB 0.668 69.559 68.868 0.039 0.000 0.924 445 T HN 1.458 nan 8.240 nan 0.000 0.456 446 S N 2.474 118.284 115.700 0.182 0.000 2.446 446 S HA 0.477 4.948 4.470 0.001 0.000 0.225 446 S C 0.629 175.380 174.600 0.252 0.000 1.016 446 S CA 1.347 59.706 58.200 0.265 0.000 0.943 446 S CB -0.861 62.410 63.200 0.118 0.000 0.786 446 S HN 0.696 nan 8.310 nan 0.000 0.508 447 P HA 0.271 nan 4.420 nan 0.000 0.206 447 P C 1.772 179.147 177.300 0.125 0.000 1.136 447 P CA 1.526 64.695 63.100 0.114 0.000 0.905 447 P CB -0.230 31.507 31.700 0.062 0.000 0.754 448 R N -0.270 120.282 120.500 0.086 0.000 2.280 448 R HA 0.211 4.551 4.340 0.001 0.000 0.207 448 R C 2.394 178.732 176.300 0.064 0.000 1.043 448 R CA 1.820 57.958 56.100 0.062 0.000 1.006 448 R CB -1.926 28.394 30.300 0.033 0.000 0.885 448 R HN 0.474 nan 8.270 nan 0.000 0.467 449 G N -0.961 107.886 108.800 0.078 0.000 2.408 449 G HA2 -0.105 3.855 3.960 0.001 0.000 0.213 449 G HA3 -0.105 3.855 3.960 0.001 0.000 0.213 449 G C 1.321 176.185 174.900 -0.060 0.000 1.177 449 G CA 0.493 45.580 45.100 -0.023 0.000 0.802 449 G HN 0.672 nan 8.290 nan 0.000 0.533 450 W N -0.130 121.181 121.300 0.017 0.000 2.770 450 W HA 0.288 4.950 4.660 0.002 0.000 0.256 450 W C 2.673 179.251 176.519 0.098 0.000 1.291 450 W CA 0.529 57.896 57.345 0.036 0.000 1.396 450 W CB -0.539 28.912 29.460 -0.015 0.000 1.114 450 W HN 0.152 nan 8.180 nan 0.000 0.637 451 F N -0.291 119.808 119.950 0.248 0.000 2.234 451 F HA 0.088 4.616 4.527 0.001 0.000 0.296 451 F C 2.300 178.170 175.800 0.117 0.000 1.089 451 F CA 1.860 59.953 58.000 0.155 0.000 1.343 451 F CB -1.377 37.678 39.000 0.091 0.000 1.040 451 F HN -0.008 nan 8.300 nan 0.000 0.498 452 T N -1.998 112.616 114.554 0.100 0.000 3.055 452 T HA 0.057 4.408 4.350 0.001 0.000 0.265 452 T C 1.756 176.501 174.700 0.076 0.000 1.111 452 T CA 1.255 63.391 62.100 0.059 0.000 1.118 452 T CB -0.793 68.095 68.868 0.034 0.000 0.909 452 T HN 0.454 nan 8.240 nan 0.000 0.501 453 F N 1.950 121.877 119.950 -0.038 0.000 2.259 453 F HA 0.320 4.847 4.527 0.001 0.000 0.298 453 F C 2.486 178.278 175.800 -0.013 0.000 1.088 453 F CA 0.615 58.579 58.000 -0.060 0.000 1.358 453 F CB -0.091 38.840 39.000 -0.115 0.000 1.040 453 F HN 0.206 nan 8.300 nan 0.000 0.505 454 A N -0.919 121.938 122.820 0.061 0.000 2.066 454 A HA -0.076 4.245 4.320 0.001 0.000 0.218 454 A C 2.084 179.622 177.584 -0.077 0.000 1.157 454 A CA 1.535 53.564 52.037 -0.013 0.000 0.670 454 A CB -1.972 17.073 19.000 0.074 0.000 0.804 454 A HN 0.647 nan 8.150 nan 0.000 0.453 455 H N -1.814 117.217 119.070 -0.065 0.000 2.462 455 H HA 0.345 4.902 4.556 0.001 0.000 0.292 455 H C 2.242 177.505 175.328 -0.108 0.000 1.049 455 H CA 1.720 57.728 56.048 -0.066 0.000 1.334 455 H CB -0.373 29.365 29.762 -0.039 0.000 1.404 455 H HN 0.692 nan 8.280 nan 0.000 0.544 456 A N 0.247 122.958 122.820 -0.182 0.000 2.081 456 A HA 0.410 4.730 4.320 0.001 0.000 0.214 456 A C 2.632 180.072 177.584 -0.240 0.000 1.158 456 A CA 1.363 53.274 52.037 -0.210 0.000 0.724 456 A CB -0.576 18.266 19.000 -0.264 0.000 0.826 456 A HN 0.994 nan 8.150 nan 0.000 0.463 457 V N -2.395 117.343 119.914 -0.293 0.000 3.235 457 V HA 0.267 4.387 4.120 0.001 0.000 0.259 457 V C 2.433 178.454 176.094 -0.121 0.000 1.133 457 V CA 1.965 64.126 62.300 -0.233 0.000 1.128 457 V CB -1.283 30.379 31.823 -0.267 0.000 0.757 457 V HN 0.560 nan 8.190 nan 0.000 0.469 458 F N -0.002 119.888 119.950 -0.099 0.000 2.270 458 F HA 0.404 4.932 4.527 0.001 0.000 0.295 458 F C 2.448 178.218 175.800 -0.050 0.000 1.087 458 F CA 1.503 59.469 58.000 -0.056 0.000 1.365 458 F CB -0.836 38.139 39.000 -0.042 0.000 1.056 458 F HN 0.414 nan 8.300 nan 0.000 0.506 459 A N 0.115 122.899 122.820 -0.060 0.000 2.209 459 A HA 0.360 4.681 4.320 0.001 0.000 0.212 459 A C 2.039 179.595 177.584 -0.047 0.000 1.158 459 A CA 1.441 53.449 52.037 -0.048 0.000 0.742 459 A CB -1.205 17.764 19.000 -0.051 0.000 0.790 459 A HN 1.388 nan 8.150 nan 0.000 0.472 460 L N -2.609 118.580 121.223 -0.057 0.000 2.554 460 L HA 0.623 4.963 4.340 0.001 0.000 0.225 460 L C 2.061 178.911 176.870 -0.033 0.000 1.104 460 L CA 1.439 56.250 54.840 -0.049 0.000 0.866 460 L CB -1.306 40.714 42.059 -0.065 0.000 1.047 460 L HN 0.778 nan 8.230 nan 0.000 0.468 461 L N -4.363 116.842 121.223 -0.030 0.000 2.966 461 L HA 0.716 5.057 4.340 0.001 0.000 0.262 461 L C 2.022 178.885 176.870 -0.012 0.000 1.165 461 L CA 1.195 56.025 54.840 -0.017 0.000 0.978 461 L CB -1.248 40.803 42.059 -0.014 0.000 1.337 461 L HN 0.689 nan 8.230 nan 0.000 0.563 462 F N -2.701 117.240 119.950 -0.016 0.000 2.680 462 F HA 0.456 4.983 4.527 0.001 0.000 0.290 462 F C 2.208 178.002 175.800 -0.011 0.000 1.114 462 F CA 1.186 59.179 58.000 -0.011 0.000 1.333 462 F CB -0.450 38.543 39.000 -0.013 0.000 1.091 462 F HN 0.446 nan 8.300 nan 0.000 0.606 463 F N -1.008 118.933 119.950 -0.015 0.000 2.446 463 F HA 0.347 4.875 4.527 0.001 0.000 0.292 463 F C 2.394 178.188 175.800 -0.011 0.000 1.096 463 F CA 1.245 59.237 58.000 -0.013 0.000 1.438 463 F CB -1.449 37.541 39.000 -0.017 0.000 1.107 463 F HN 0.532 nan 8.300 nan 0.000 0.546 464 F N 0.399 120.342 119.950 -0.012 0.000 2.717 464 F HA 0.500 5.027 4.527 0.001 0.000 0.295 464 F C 2.244 178.041 175.800 -0.004 0.000 1.117 464 F CA 0.931 58.926 58.000 -0.009 0.000 1.361 464 F CB -0.868 38.126 39.000 -0.011 0.000 1.112 464 F HN 0.251 nan 8.300 nan 0.000 0.594 465 G N -1.426 107.372 108.800 -0.004 0.000 2.492 465 G HA2 0.188 4.149 3.960 0.001 0.000 0.214 465 G HA3 0.188 4.149 3.960 0.001 0.000 0.214 465 G C 1.284 176.186 174.900 0.003 0.000 1.147 465 G CA 1.665 46.766 45.100 0.001 0.000 0.809 465 G HN 0.913 nan 8.290 nan 0.000 0.533 466 H N -0.698 118.373 119.070 0.001 0.000 2.512 466 H HA 0.425 4.982 4.556 0.001 0.000 0.279 466 H C 2.522 177.851 175.328 0.002 0.000 0.999 466 H CA 1.312 57.361 56.048 0.002 0.000 1.283 466 H CB -0.351 29.411 29.762 0.001 0.000 1.421 466 H HN 0.461 nan 8.280 nan 0.000 0.554 467 I N -1.198 119.372 120.570 -0.000 0.000 2.500 467 I HA 0.180 4.351 4.170 0.001 0.000 0.252 467 I C 2.737 178.854 176.117 0.001 0.000 1.142 467 I CA 1.751 63.051 61.300 -0.000 0.000 1.451 467 I CB -2.044 35.955 38.000 -0.002 0.000 1.093 467 I HN 0.949 nan 8.210 nan 0.000 0.430 468 W N 0.105 121.407 121.300 0.002 0.000 2.518 468 W HA 0.112 4.772 4.660 0.001 0.000 0.273 468 W C 2.467 178.990 176.519 0.007 0.000 1.247 468 W CA 2.237 59.584 57.345 0.004 0.000 1.288 468 W CB -1.587 27.877 29.460 0.005 0.000 1.107 468 W HN 0.998 nan 8.180 nan 0.000 0.586 469 H N -0.737 118.337 119.070 0.007 0.000 2.525 469 H HA 0.316 4.873 4.556 0.001 0.000 0.275 469 H C 2.575 177.908 175.328 0.008 0.000 0.984 469 H CA 1.500 57.553 56.048 0.009 0.000 1.264 469 H CB -0.820 28.948 29.762 0.011 0.000 1.432 469 H HN 0.479 nan 8.280 nan 0.000 0.549 470 G N -0.001 108.803 108.800 0.006 0.000 2.484 470 G HA2 0.129 4.090 3.960 0.001 0.000 0.218 470 G HA3 0.129 4.090 3.960 0.001 0.000 0.218 470 G C 2.023 176.926 174.900 0.004 0.000 1.130 470 G CA 1.141 46.244 45.100 0.005 0.000 0.784 470 G HN 0.858 nan 8.290 nan 0.000 0.543 471 A N 0.646 123.469 122.820 0.004 0.000 1.874 471 A HA 0.295 4.616 4.320 0.001 0.000 0.214 471 A C 2.535 180.122 177.584 0.005 0.000 1.189 471 A CA 1.912 53.951 52.037 0.004 0.000 0.615 471 A CB -0.502 18.500 19.000 0.003 0.000 0.830 471 A HN 0.449 nan 8.150 nan 0.000 0.443 472 R N -0.424 120.080 120.500 0.006 0.000 2.319 472 R HA 0.363 4.703 4.340 0.001 0.000 0.204 472 R C 1.805 178.110 176.300 0.008 0.000 0.954 472 R CA 1.638 57.742 56.100 0.007 0.000 1.066 472 R CB -2.080 28.225 30.300 0.009 0.000 0.991 472 R HN 0.706 nan 8.270 nan 0.000 0.486 473 T N -1.710 112.848 114.554 0.007 0.000 2.976 473 T HA 0.482 4.833 4.350 0.001 0.000 0.257 473 T C 1.420 176.123 174.700 0.006 0.000 1.051 473 T CA 1.716 63.820 62.100 0.007 0.000 1.141 473 T CB 0.164 69.036 68.868 0.007 0.000 0.881 473 T HN 0.998 nan 8.240 nan 0.000 0.461 474 L N -0.491 120.735 121.223 0.005 0.000 2.725 474 L HA 0.774 5.114 4.340 0.001 0.000 0.270 474 L C -0.276 176.597 176.870 0.004 0.000 1.422 474 L CA -0.565 54.278 54.840 0.004 0.000 0.770 474 L CB -1.008 41.053 42.059 0.004 0.000 1.081 474 L HN 0.875 nan 8.230 nan 0.000 0.527 475 F N -1.303 118.649 119.950 0.004 0.000 2.650 475 F HA 0.855 5.383 4.527 0.001 0.000 0.310 475 F C 0.147 175.950 175.800 0.004 0.000 1.112 475 F CA -0.385 57.617 58.000 0.003 0.000 0.986 475 F CB 1.165 40.167 39.000 0.003 0.000 1.285 475 F HN 0.925 nan 8.300 nan 0.000 0.440 476 R N 0.276 120.778 120.500 0.003 0.000 2.795 476 R HA 0.627 4.967 4.340 0.001 0.000 0.320 476 R C -0.812 175.489 176.300 0.002 0.000 1.223 476 R CA 0.616 56.718 56.100 0.003 0.000 1.305 476 R CB 0.006 30.307 30.300 0.003 0.000 1.318 476 R HN 2.450 nan 8.270 nan 0.000 0.636 477 D N -0.569 119.832 120.400 0.002 0.000 2.964 477 D HA 0.842 5.483 4.640 0.001 0.000 0.234 477 D C -0.279 176.022 176.300 0.002 0.000 1.223 477 D CA 0.256 54.257 54.000 0.002 0.000 0.889 477 D CB 1.374 42.175 40.800 0.002 0.000 1.609 477 D HN 1.186 nan 8.370 nan 0.000 0.523 1106 ? N 0.000 9999.080 9999.000 0.138 0.000 0.000 1106 ? HA 0.000 9999.000 9999.000 0.001 0.000 0.000 1106 ? CA 0.000 9999.020 9999.000 0.034 0.000 0.000 1106 ? CB 0.000 9999.000 9999.000 0.004 0.000 0.000 1106 ? HN 0.000 nan 9999.000 nan 0.000 0.000