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 2tod_1_C DATA FIRST_RESID 37 DATA SEQUENCE GDPFFVADLG DIVRKHETWK KCLPRVTPFY AVACNDDWRV LGTLAALGTG DATA SEQUENCE FDCASNTEIQ RVRGIGVPPE KIIYANPCKQ ISHIRYARDS GVDVMTFDCV DATA SEQUENCE DELEKVAKTH PKAKMVLRIS TXXXXXXXXL SVKFGAKVED CRFILEQAKK DATA SEQUENCE LNIDVTGVSF HVGSGSTDAS TFAQAISDSR FVFDMGTELG FNMHILDIGG DATA SEQUENCE GFPGTRDAPL KFEEIAGVIN NALEKHFPPD LKLTIVAEPG RYYVASAFTL DATA SEQUENCE AVNVIAKKVT PXXXXXXXXX XXXXAQSFMY YVNDGVYGSF NCILYDHAVV DATA SEQUENCE RPLPQREPIP NEKLYPSSVW GPTCDGLDQI VERYYLPEMQ VGEWLLFEDM DATA SEQUENCE GAYTVVGTSS FNGFQSPTIY YVVS 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 37 G C 0.000 175.010 174.900 0.183 0.000 0.946 37 G CA 0.000 45.213 45.100 0.189 0.000 0.502 38 D N 2.688 123.251 120.400 0.272 0.000 2.399 38 D HA 0.276 4.916 4.640 -0.000 0.000 0.241 38 D C -1.522 175.048 176.300 0.450 0.000 1.133 38 D CA -0.459 53.708 54.000 0.278 0.000 0.890 38 D CB 1.682 42.626 40.800 0.239 0.000 1.201 38 D HN 0.268 nan 8.370 nan 0.000 0.432 39 P HA 0.166 nan 4.420 nan 0.000 0.269 39 P C -0.769 176.739 177.300 0.346 0.000 1.215 39 P CA -0.183 63.094 63.100 0.296 0.000 0.780 39 P CB 0.367 32.133 31.700 0.110 0.000 0.898 40 F N -1.022 118.990 119.950 0.103 0.000 2.668 40 F HA 0.658 5.185 4.527 -0.000 0.000 0.309 40 F C -1.679 174.082 175.800 -0.066 0.000 1.117 40 F CA -1.493 56.550 58.000 0.072 0.000 0.951 40 F CB 0.773 39.916 39.000 0.239 0.000 1.323 40 F HN 0.028 nan 8.300 nan 0.000 0.451 41 F N 1.474 121.564 119.950 0.232 0.000 2.422 41 F HA 0.675 5.202 4.527 -0.000 0.000 0.333 41 F C -0.240 175.659 175.800 0.166 0.000 1.095 41 F CA -1.147 56.921 58.000 0.114 0.000 1.038 41 F CB 2.090 41.165 39.000 0.125 0.000 1.156 41 F HN 0.333 nan 8.300 nan 0.000 0.483 42 V N 3.144 123.214 119.914 0.260 0.000 2.347 42 V HA 0.575 4.695 4.120 -0.000 0.000 0.280 42 V C -0.062 175.945 176.094 -0.145 0.000 1.021 42 V CA -0.937 61.420 62.300 0.094 0.000 0.847 42 V CB 1.018 32.897 31.823 0.094 0.000 0.990 42 V HN 0.844 nan 8.190 nan 0.000 0.444 43 A N 3.297 125.854 122.820 -0.439 0.000 2.269 43 A HA 0.510 4.830 4.320 -0.000 0.000 0.302 43 A C -0.086 177.349 177.584 -0.248 0.000 1.266 43 A CA -0.300 51.304 52.037 -0.721 0.000 0.894 43 A CB 0.244 18.630 19.000 -1.025 0.000 1.147 43 A HN 0.784 nan 8.150 nan 0.000 0.537 44 D N 3.453 123.757 120.400 -0.160 0.000 2.479 44 D HA 0.275 4.915 4.640 -0.000 0.000 0.218 44 D C 1.085 177.374 176.300 -0.018 0.000 1.131 44 D CA -0.310 53.664 54.000 -0.044 0.000 0.916 44 D CB 0.155 40.945 40.800 -0.017 0.000 1.022 44 D HN 0.465 nan 8.370 nan 0.000 0.515 45 L N 2.274 123.497 121.223 0.000 0.000 2.263 45 L HA -0.104 4.236 4.340 -0.000 0.000 0.216 45 L C 2.240 179.112 176.870 0.003 0.000 1.111 45 L CA 1.317 56.158 54.840 0.003 0.000 0.773 45 L CB -0.336 41.720 42.059 -0.006 0.000 0.906 45 L HN 0.436 nan 8.230 nan 0.000 0.439 46 G N -0.499 108.306 108.800 0.009 0.000 2.484 46 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 46 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 46 G C 1.159 176.073 174.900 0.023 0.000 1.130 46 G CA 0.706 45.815 45.100 0.015 0.000 0.784 46 G HN 0.366 nan 8.290 nan 0.000 0.543 47 D N 0.300 120.712 120.400 0.021 0.000 2.178 47 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 47 D C 2.363 178.682 176.300 0.032 0.000 0.974 47 D CA 0.530 54.544 54.000 0.022 0.000 0.841 47 D CB -0.083 40.730 40.800 0.022 0.000 0.953 47 D HN 0.382 nan 8.370 nan 0.000 0.478 48 I N -0.633 119.961 120.570 0.041 0.000 2.333 48 I HA -0.175 3.995 4.170 -0.000 0.000 0.246 48 I C 2.314 178.490 176.117 0.098 0.000 1.106 48 I CA 0.256 61.594 61.300 0.064 0.000 1.411 48 I CB -0.133 37.866 38.000 -0.000 0.000 1.082 48 I HN -0.063 nan 8.210 nan 0.000 0.420 49 V N 1.184 121.134 119.914 0.060 0.000 2.250 49 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 49 V C 2.563 178.737 176.094 0.133 0.000 1.060 49 V CA 2.098 64.453 62.300 0.092 0.000 1.030 49 V CB -0.878 30.978 31.823 0.054 0.000 0.643 49 V HN 0.398 nan 8.190 nan 0.000 0.445 50 R N -0.341 120.215 120.500 0.094 0.000 2.115 50 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 50 R C 2.390 178.752 176.300 0.103 0.000 1.111 50 R CA 0.851 57.002 56.100 0.086 0.000 0.976 50 R CB -0.257 30.072 30.300 0.047 0.000 0.870 50 R HN 0.457 nan 8.270 nan 0.000 0.445 51 K N -0.105 120.353 120.400 0.097 0.000 2.057 51 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 51 K C 1.897 178.696 176.600 0.332 0.000 1.050 51 K CA 1.354 57.672 56.287 0.052 0.000 0.935 51 K CB -0.453 31.926 32.500 -0.201 0.000 0.715 51 K HN 0.262 nan 8.250 nan 0.000 0.439 52 H N 1.662 120.939 119.070 0.344 0.000 2.352 52 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 52 H C 1.817 177.306 175.328 0.269 0.000 1.097 52 H CA 1.626 57.902 56.048 0.380 0.000 1.311 52 H CB 0.289 30.202 29.762 0.253 0.000 1.377 52 H HN 0.116 nan 8.280 nan 0.000 0.504 53 E N -0.546 119.736 120.200 0.136 0.000 2.077 53 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 53 E C 2.294 178.940 176.600 0.076 0.000 0.989 53 E CA 1.616 58.047 56.400 0.053 0.000 0.800 53 E CB -0.538 29.204 29.700 0.071 0.000 0.746 53 E HN 0.545 nan 8.360 nan 0.000 0.452 54 T N 1.241 115.878 114.554 0.138 0.000 2.788 54 T HA -0.153 4.196 4.350 -0.000 0.000 0.268 54 T C 1.408 176.248 174.700 0.234 0.000 1.044 54 T CA 0.994 63.200 62.100 0.177 0.000 1.139 54 T CB -0.292 68.700 68.868 0.207 0.000 0.867 54 T HN 0.361 nan 8.240 nan 0.000 0.454 55 W N 2.694 124.002 121.300 0.014 0.000 2.333 55 W HA -0.150 4.510 4.660 -0.000 0.000 0.316 55 W C 1.856 178.330 176.519 -0.075 0.000 1.215 55 W CA 1.359 58.659 57.345 -0.075 0.000 1.278 55 W CB -0.382 28.932 29.460 -0.244 0.000 1.154 55 W HN 0.252 nan 8.180 nan 0.000 0.486 56 K N 0.268 120.750 120.400 0.136 0.000 2.063 56 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 56 K C 2.136 178.716 176.600 -0.033 0.000 1.048 56 K CA 2.022 58.326 56.287 0.028 0.000 0.928 56 K CB -0.524 31.940 32.500 -0.059 0.000 0.713 56 K HN 0.051 nan 8.250 nan 0.000 0.442 57 K N 0.772 121.159 120.400 -0.022 0.000 2.032 57 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 57 K C 1.798 178.339 176.600 -0.099 0.000 1.048 57 K CA 1.890 58.153 56.287 -0.040 0.000 0.927 57 K CB -0.043 32.455 32.500 -0.003 0.000 0.712 57 K HN 0.195 nan 8.250 nan 0.000 0.441 58 C N -0.044 119.169 119.300 -0.144 0.000 2.634 58 C HA 0.279 4.738 4.460 -0.000 0.000 0.268 58 C C 0.905 175.634 174.990 -0.434 0.000 1.322 58 C CA -0.323 58.526 59.018 -0.282 0.000 1.737 58 C CB -0.235 27.282 27.740 -0.371 0.000 1.976 58 C HN 0.394 nan 8.230 nan 0.000 0.547 59 L N 1.269 122.194 121.223 -0.497 0.000 2.574 59 L HA 0.199 4.539 4.340 -0.000 0.000 0.258 59 L C -1.558 175.133 176.870 -0.298 0.000 1.520 59 L CA -0.772 53.744 54.840 -0.541 0.000 0.775 59 L CB 1.018 42.453 42.059 -1.040 0.000 1.028 59 L HN 0.017 nan 8.230 nan 0.000 0.516 60 P HA -0.150 nan 4.420 nan 0.000 0.220 60 P C 1.161 178.455 177.300 -0.010 0.000 1.148 60 P CA 1.143 64.209 63.100 -0.057 0.000 0.803 60 P CB 0.177 31.846 31.700 -0.052 0.000 0.782 61 R N -0.436 120.046 120.500 -0.029 0.000 2.276 61 R HA 0.105 4.445 4.340 -0.000 0.000 0.203 61 R C 0.261 176.594 176.300 0.056 0.000 1.017 61 R CA 0.319 56.426 56.100 0.013 0.000 1.010 61 R CB -0.034 30.262 30.300 -0.006 0.000 0.900 61 R HN 0.112 nan 8.270 nan 0.000 0.469 62 V N 1.606 121.569 119.914 0.081 0.000 2.357 62 V HA 0.147 4.267 4.120 -0.000 0.000 0.284 62 V C 0.085 176.402 176.094 0.371 0.000 1.018 62 V CA -0.601 61.813 62.300 0.191 0.000 0.841 62 V CB 1.629 33.538 31.823 0.143 0.000 0.991 62 V HN 0.007 nan 8.190 nan 0.000 0.437 63 T N 8.700 123.439 114.554 0.308 0.000 2.794 63 T HA 0.273 4.622 4.350 -0.000 0.000 0.296 63 T C -2.296 172.572 174.700 0.281 0.000 0.949 63 T CA -0.614 61.652 62.100 0.278 0.000 1.101 63 T CB 1.062 70.089 68.868 0.265 0.000 0.905 63 T HN 0.517 nan 8.240 nan 0.000 0.516 64 P HA 0.361 nan 4.420 nan 0.000 0.286 64 P C -1.120 176.065 177.300 -0.192 0.000 1.269 64 P CA -0.597 62.398 63.100 -0.175 0.000 0.787 64 P CB 0.530 31.784 31.700 -0.743 0.000 0.920 65 F N 3.247 123.108 119.950 -0.148 0.000 2.307 65 F HA 0.221 4.748 4.527 -0.000 0.000 0.369 65 F C 0.671 176.381 175.800 -0.150 0.000 1.076 65 F CA -0.924 56.977 58.000 -0.165 0.000 1.149 65 F CB 0.238 39.197 39.000 -0.068 0.000 1.410 65 F HN 0.282 nan 8.300 nan 0.000 0.481 66 Y N 3.122 123.230 120.300 -0.320 0.000 2.805 66 Y HA 0.252 4.802 4.550 -0.000 0.000 0.331 66 Y C 0.393 176.280 175.900 -0.021 0.000 1.241 66 Y CA -0.868 57.105 58.100 -0.211 0.000 1.546 66 Y CB 0.344 38.528 38.460 -0.462 0.000 1.248 66 Y HN 0.619 nan 8.280 nan 0.000 0.559 67 A N 7.177 129.595 122.820 -0.671 0.000 2.475 67 A HA 0.292 4.612 4.320 -0.000 0.000 0.293 67 A C 1.108 178.146 177.584 -0.909 0.000 1.252 67 A CA 0.197 51.904 52.037 -0.550 0.000 0.920 67 A CB -0.411 18.439 19.000 -0.250 0.000 1.125 67 A HN 1.329 nan 8.150 nan 0.000 0.528 68 V N 2.556 122.207 119.914 -0.438 0.000 2.809 68 V HA -0.056 4.064 4.120 -0.000 0.000 0.256 68 V C 2.092 178.069 176.094 -0.194 0.000 1.080 68 V CA 2.342 64.496 62.300 -0.244 0.000 1.102 68 V CB -0.751 31.098 31.823 0.043 0.000 0.705 68 V HN 0.945 nan 8.190 nan 0.000 0.475 69 A N -0.503 122.212 122.820 -0.176 0.000 1.978 69 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 69 A C 2.453 179.929 177.584 -0.180 0.000 1.170 69 A CA 2.043 54.016 52.037 -0.107 0.000 0.636 69 A CB -1.490 17.504 19.000 -0.010 0.000 0.810 69 A HN 0.768 nan 8.150 nan 0.000 0.448 70 C N -0.908 118.180 119.300 -0.353 0.000 2.425 70 C HA 0.033 4.493 4.460 -0.000 0.000 0.277 70 C C 1.016 175.700 174.990 -0.510 0.000 1.280 70 C CA 1.342 59.918 59.018 -0.736 0.000 1.744 70 C CB -1.315 26.058 27.740 -0.611 0.000 1.989 70 C HN 0.708 nan 8.230 nan 0.000 0.491 71 N N -0.854 117.703 118.700 -0.238 0.000 3.193 71 N HA 0.083 4.823 4.740 -0.000 0.000 0.234 71 N C -0.842 174.639 175.510 -0.049 0.000 1.267 71 N CA 0.190 53.123 53.050 -0.195 0.000 0.875 71 N CB 0.536 38.866 38.487 -0.262 0.000 1.592 71 N HN 0.357 nan 8.380 nan 0.000 0.648 72 D N 1.628 121.955 120.400 -0.121 0.000 2.368 72 D HA -0.021 4.619 4.640 -0.000 0.000 0.218 72 D C -0.001 176.172 176.300 -0.211 0.000 1.112 72 D CA -0.150 53.764 54.000 -0.144 0.000 0.834 72 D CB 0.041 40.714 40.800 -0.211 0.000 0.953 72 D HN 0.508 nan 8.370 nan 0.000 0.505 73 D N 0.245 120.582 120.400 -0.106 0.000 2.629 73 D HA -0.211 4.429 4.640 -0.000 0.000 0.228 73 D C 0.509 176.802 176.300 -0.012 0.000 1.127 73 D CA -0.004 53.996 54.000 0.000 0.000 0.855 73 D CB 0.516 41.424 40.800 0.179 0.000 1.180 73 D HN 0.156 nan 8.370 nan 0.000 0.484 74 W N 3.490 124.801 121.300 0.017 0.000 2.363 74 W HA -0.138 4.522 4.660 -0.000 0.000 0.296 74 W C 2.115 178.575 176.519 -0.098 0.000 1.212 74 W CA 0.459 57.776 57.345 -0.047 0.000 1.260 74 W CB -0.222 29.205 29.460 -0.055 0.000 1.131 74 W HN 0.507 nan 8.180 nan 0.000 0.530 75 R N 0.130 120.675 120.500 0.075 0.000 2.090 75 R HA -0.114 4.226 4.340 -0.000 0.000 0.228 75 R C 2.290 178.557 176.300 -0.055 0.000 1.110 75 R CA 1.439 57.464 56.100 -0.125 0.000 0.973 75 R CB -1.482 28.512 30.300 -0.510 0.000 0.869 75 R HN 0.170 nan 8.270 nan 0.000 0.440 76 V N -0.185 119.742 119.914 0.022 0.000 2.358 76 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 76 V C 1.744 177.779 176.094 -0.099 0.000 1.047 76 V CA 1.557 63.841 62.300 -0.026 0.000 1.035 76 V CB -0.345 31.483 31.823 0.009 0.000 0.658 76 V HN 0.252 nan 8.190 nan 0.000 0.452 77 L N 1.010 122.205 121.223 -0.047 0.000 2.083 77 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 77 L C 2.797 179.672 176.870 0.009 0.000 1.083 77 L CA 1.742 56.579 54.840 -0.005 0.000 0.752 77 L CB -1.264 40.741 42.059 -0.091 0.000 0.899 77 L HN 0.539 nan 8.230 nan 0.000 0.433 78 G N -1.095 107.706 108.800 0.002 0.000 2.430 78 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 78 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 78 G C 1.579 176.449 174.900 -0.050 0.000 1.146 78 G CA 0.928 46.019 45.100 -0.014 0.000 0.793 78 G HN 0.253 nan 8.290 nan 0.000 0.537 79 T N 1.309 115.814 114.554 -0.081 0.000 2.821 79 T HA 0.015 4.364 4.350 -0.000 0.000 0.267 79 T C 2.372 176.972 174.700 -0.166 0.000 1.046 79 T CA 0.624 62.658 62.100 -0.110 0.000 1.139 79 T CB -0.106 68.694 68.868 -0.113 0.000 0.871 79 T HN 0.125 nan 8.240 nan 0.000 0.454 80 L N 0.526 121.625 121.223 -0.207 0.000 2.179 80 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 80 L C 2.908 179.642 176.870 -0.228 0.000 1.096 80 L CA 0.836 55.456 54.840 -0.367 0.000 0.779 80 L CB -0.464 41.267 42.059 -0.547 0.000 0.922 80 L HN 0.220 nan 8.230 nan 0.000 0.443 81 A N -0.148 122.700 122.820 0.047 0.000 1.968 81 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 81 A C 2.491 180.061 177.584 -0.023 0.000 1.169 81 A CA 1.385 53.499 52.037 0.128 0.000 0.638 81 A CB -0.541 18.561 19.000 0.170 0.000 0.812 81 A HN 0.362 nan 8.150 nan 0.000 0.446 82 A N -0.100 122.686 122.820 -0.056 0.000 1.930 82 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 82 A C 1.959 179.490 177.584 -0.088 0.000 1.175 82 A CA 1.285 53.284 52.037 -0.063 0.000 0.627 82 A CB -0.571 18.394 19.000 -0.058 0.000 0.815 82 A HN 0.461 nan 8.150 nan 0.000 0.443 83 L N -1.105 120.021 121.223 -0.163 0.000 2.549 83 L HA 0.057 4.397 4.340 -0.000 0.000 0.229 83 L C 1.682 178.424 176.870 -0.214 0.000 1.158 83 L CA 0.662 55.372 54.840 -0.216 0.000 0.842 83 L CB -0.363 41.432 42.059 -0.440 0.000 0.952 83 L HN 0.617 nan 8.230 nan 0.000 0.452 84 G N -0.716 107.974 108.800 -0.185 0.000 2.141 84 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.231 84 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.231 84 G C 0.328 175.078 174.900 -0.251 0.000 0.984 84 G CA 0.141 45.157 45.100 -0.141 0.000 0.660 84 G HN 0.225 nan 8.290 nan 0.000 0.525 85 T N 0.330 114.625 114.554 -0.431 0.000 2.882 85 T HA 0.591 4.941 4.350 -0.000 0.000 0.287 85 T C 1.211 175.465 174.700 -0.744 0.000 1.014 85 T CA 0.713 62.436 62.100 -0.628 0.000 1.049 85 T CB 1.137 69.497 68.868 -0.847 0.000 1.001 85 T HN 0.949 nan 8.240 nan 0.000 0.525 86 G N 0.581 108.764 108.800 -1.028 0.000 2.532 86 G HA2 0.634 4.594 3.960 -0.000 0.000 0.291 86 G HA3 0.634 4.594 3.960 -0.000 0.000 0.291 86 G C -1.403 172.869 174.900 -1.046 0.000 1.349 86 G CA -0.519 43.867 45.100 -1.190 0.000 1.038 86 G HN 0.554 nan 8.290 nan 0.000 0.518 87 F N -0.665 119.263 119.950 -0.038 0.000 2.539 87 F HA 0.317 4.844 4.527 -0.000 0.000 0.318 87 F C -0.586 175.354 175.800 0.232 0.000 1.135 87 F CA -0.889 57.174 58.000 0.104 0.000 0.915 87 F CB 2.508 41.539 39.000 0.052 0.000 1.176 87 F HN 0.373 nan 8.300 nan 0.000 0.440 88 D N 2.790 123.338 120.400 0.247 0.000 2.313 88 D HA 0.395 5.034 4.640 -0.000 0.000 0.239 88 D C -1.154 175.209 176.300 0.106 0.000 1.142 88 D CA 0.034 54.130 54.000 0.160 0.000 0.847 88 D CB 0.794 41.639 40.800 0.075 0.000 1.082 88 D HN 0.446 nan 8.370 nan 0.000 0.480 89 C N 3.431 122.801 119.300 0.116 0.000 2.382 89 C HA 0.794 5.254 4.460 -0.000 0.000 0.327 89 C C 1.187 176.239 174.990 0.102 0.000 1.250 89 C CA -0.496 58.556 59.018 0.055 0.000 1.707 89 C CB 0.812 28.546 27.740 -0.010 0.000 2.272 89 C HN 0.815 nan 8.230 nan 0.000 0.506 90 A N 2.000 124.870 122.820 0.083 0.000 2.431 90 A HA 0.541 4.861 4.320 -0.000 0.000 0.239 90 A C 0.587 178.334 177.584 0.271 0.000 1.230 90 A CA 0.325 52.480 52.037 0.195 0.000 0.928 90 A CB -0.033 19.018 19.000 0.084 0.000 1.006 90 A HN 1.067 nan 8.150 nan 0.000 0.520 91 S N -1.211 114.548 115.700 0.098 0.000 2.643 91 S HA 0.298 4.768 4.470 -0.000 0.000 0.270 91 S C 0.479 175.022 174.600 -0.095 0.000 1.166 91 S CA -0.104 58.194 58.200 0.163 0.000 0.815 91 S CB 0.547 63.832 63.200 0.142 0.000 1.139 91 S HN 0.229 nan 8.310 nan 0.000 0.472 92 N N 1.101 119.695 118.700 -0.176 0.000 2.142 92 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 92 N C 1.306 176.568 175.510 -0.413 0.000 1.023 92 N CA 2.274 55.054 53.050 -0.451 0.000 0.852 92 N CB -1.719 36.233 38.487 -0.892 0.000 0.998 92 N HN 0.632 nan 8.380 nan 0.000 0.424 93 T N 1.390 115.754 114.554 -0.316 0.000 2.665 93 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 93 T C 1.581 176.187 174.700 -0.157 0.000 1.035 93 T CA 1.897 63.869 62.100 -0.214 0.000 1.151 93 T CB -0.268 68.512 68.868 -0.146 0.000 0.862 93 T HN 0.456 nan 8.240 nan 0.000 0.438 94 E N 0.233 120.353 120.200 -0.132 0.000 2.077 94 E HA -0.053 4.296 4.350 -0.000 0.000 0.193 94 E C 2.230 178.768 176.600 -0.104 0.000 0.989 94 E CA 0.854 57.182 56.400 -0.120 0.000 0.800 94 E CB -0.272 29.376 29.700 -0.086 0.000 0.746 94 E HN 0.473 nan 8.360 nan 0.000 0.452 95 I N 1.343 121.852 120.570 -0.102 0.000 2.163 95 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 95 I C 2.661 178.794 176.117 0.027 0.000 1.085 95 I CA 1.321 62.598 61.300 -0.038 0.000 1.347 95 I CB -0.282 37.710 38.000 -0.014 0.000 1.044 95 I HN 0.143 nan 8.210 nan 0.000 0.408 96 Q N 0.192 120.034 119.800 0.070 0.000 2.029 96 Q HA -0.323 4.017 4.340 -0.000 0.000 0.209 96 Q C 2.398 178.422 176.000 0.040 0.000 0.999 96 Q CA 2.128 57.980 55.803 0.082 0.000 0.857 96 Q CB -0.361 28.380 28.738 0.004 0.000 0.926 96 Q HN 0.407 nan 8.270 nan 0.000 0.415 97 R N 0.290 120.777 120.500 -0.023 0.000 2.103 97 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 97 R C 2.333 178.602 176.300 -0.052 0.000 1.142 97 R CA 1.878 57.951 56.100 -0.045 0.000 0.960 97 R CB -0.253 29.893 30.300 -0.258 0.000 0.858 97 R HN 0.346 nan 8.270 nan 0.000 0.439 98 V N -1.687 118.145 119.914 -0.137 0.000 2.535 98 V HA -0.020 4.100 4.120 -0.000 0.000 0.246 98 V C 2.039 178.038 176.094 -0.160 0.000 1.045 98 V CA 1.057 63.200 62.300 -0.262 0.000 1.058 98 V CB -0.499 31.019 31.823 -0.509 0.000 0.689 98 V HN 0.243 nan 8.190 nan 0.000 0.461 99 R N 1.231 121.687 120.500 -0.074 0.000 2.103 99 R HA -0.101 4.239 4.340 -0.000 0.000 0.242 99 R C 2.542 178.839 176.300 -0.005 0.000 1.142 99 R CA 1.831 57.911 56.100 -0.033 0.000 0.960 99 R CB -1.302 28.992 30.300 -0.009 0.000 0.858 99 R HN 0.646 nan 8.270 nan 0.000 0.439 100 G N 2.105 110.932 108.800 0.045 0.000 2.550 100 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.222 100 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.222 100 G C 1.408 176.332 174.900 0.040 0.000 1.113 100 G CA 1.421 46.566 45.100 0.077 0.000 0.748 100 G HN 0.557 nan 8.290 nan 0.000 0.585 101 I N -3.416 117.181 120.570 0.045 0.000 3.793 101 I HA 0.524 4.694 4.170 -0.000 0.000 0.315 101 I C 1.488 177.579 176.117 -0.043 0.000 1.275 101 I CA 0.614 61.916 61.300 0.003 0.000 1.214 101 I CB 0.280 38.301 38.000 0.036 0.000 1.018 101 I HN 0.229 nan 8.210 nan 0.000 0.439 102 G N 1.211 109.984 108.800 -0.045 0.000 2.184 102 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.206 102 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.206 102 G C 0.077 174.954 174.900 -0.038 0.000 0.995 102 G CA -0.054 45.022 45.100 -0.040 0.000 0.651 102 G HN 0.229 nan 8.290 nan 0.000 0.511 103 V N 3.523 123.398 119.914 -0.064 0.000 2.508 103 V HA 0.426 4.546 4.120 -0.000 0.000 0.281 103 V C -0.896 175.194 176.094 -0.007 0.000 1.041 103 V CA -0.992 61.285 62.300 -0.038 0.000 1.016 103 V CB 1.153 32.912 31.823 -0.106 0.000 0.984 103 V HN 0.292 nan 8.190 nan 0.000 0.478 104 P HA 0.249 nan 4.420 nan 0.000 0.274 104 P C -2.301 175.032 177.300 0.056 0.000 1.237 104 P CA -1.803 61.315 63.100 0.029 0.000 0.793 104 P CB 0.683 32.404 31.700 0.035 0.000 0.977 105 P HA -0.055 nan 4.420 nan 0.000 0.229 105 P C 0.685 178.050 177.300 0.109 0.000 1.160 105 P CA 1.115 64.256 63.100 0.068 0.000 0.777 105 P CB 0.115 31.837 31.700 0.037 0.000 0.814 106 E N 0.295 120.561 120.200 0.110 0.000 2.418 106 E HA -0.063 4.287 4.350 -0.000 0.000 0.197 106 E C 1.291 178.017 176.600 0.209 0.000 1.026 106 E CA 0.772 57.258 56.400 0.143 0.000 0.862 106 E CB -0.518 29.254 29.700 0.119 0.000 0.799 106 E HN 0.310 nan 8.360 nan 0.000 0.518 107 K N 0.521 121.039 120.400 0.197 0.000 2.446 107 K HA 0.254 4.574 4.320 -0.000 0.000 0.203 107 K C -0.267 176.554 176.600 0.368 0.000 1.027 107 K CA 0.007 56.428 56.287 0.223 0.000 1.166 107 K CB 0.393 32.951 32.500 0.098 0.000 0.869 107 K HN 0.134 nan 8.250 nan 0.000 0.504 108 I N 1.412 122.202 120.570 0.368 0.000 2.433 108 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 108 I C -0.377 175.904 176.117 0.274 0.000 1.001 108 I CA -0.948 60.560 61.300 0.348 0.000 1.119 108 I CB 1.816 39.938 38.000 0.203 0.000 1.289 108 I HN -0.139 nan 8.210 nan 0.000 0.438 109 I N 5.632 126.339 120.570 0.228 0.000 2.406 109 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 109 I C -0.879 175.339 176.117 0.169 0.000 0.999 109 I CA -0.795 60.554 61.300 0.082 0.000 1.124 109 I CB 1.740 39.651 38.000 -0.149 0.000 1.289 109 I HN 0.466 nan 8.210 nan 0.000 0.441 110 Y N 6.744 127.055 120.300 0.018 0.000 2.691 110 Y HA 0.463 5.013 4.550 -0.000 0.000 0.338 110 Y C 0.411 176.296 175.900 -0.024 0.000 1.148 110 Y CA -1.708 56.406 58.100 0.023 0.000 1.430 110 Y CB 0.498 38.989 38.460 0.052 0.000 1.303 110 Y HN 0.574 nan 8.280 nan 0.000 0.499 111 A N 5.311 128.227 122.820 0.161 0.000 3.260 111 A HA 0.200 4.519 4.320 -0.000 0.000 0.268 111 A C 0.124 177.632 177.584 -0.127 0.000 1.491 111 A CA -0.510 51.503 52.037 -0.040 0.000 1.181 111 A CB -0.870 18.088 19.000 -0.070 0.000 1.137 111 A HN 0.795 nan 8.150 nan 0.000 0.642 112 N N 0.730 119.322 118.700 -0.180 0.000 2.399 112 N HA 0.407 5.147 4.740 -0.000 0.000 0.280 112 N C -2.300 173.024 175.510 -0.311 0.000 1.008 112 N CA -1.987 50.906 53.050 -0.263 0.000 0.894 112 N CB 2.123 40.545 38.487 -0.108 0.000 1.273 112 N HN -0.067 nan 8.380 nan 0.000 0.486 113 P HA 0.103 nan 4.420 nan 0.000 0.229 113 P C -0.413 176.867 177.300 -0.032 0.000 1.160 113 P CA 0.487 63.481 63.100 -0.176 0.000 0.777 113 P CB 0.257 31.850 31.700 -0.179 0.000 0.814 114 C N 0.966 120.270 119.300 0.006 0.000 3.002 114 C HA 0.355 4.815 4.460 -0.000 0.000 0.248 114 C C 0.147 175.137 174.990 -0.000 0.000 1.153 114 C CA -0.746 58.311 59.018 0.065 0.000 1.502 114 C CB -0.660 27.200 27.740 0.199 0.000 1.805 114 C HN 0.081 nan 8.230 nan 0.000 0.450 115 K N 1.301 121.668 120.400 -0.055 0.000 2.182 115 K HA 0.401 4.721 4.320 -0.000 0.000 0.262 115 K C -0.087 176.484 176.600 -0.048 0.000 0.957 115 K CA -0.309 55.932 56.287 -0.075 0.000 0.842 115 K CB 1.435 33.839 32.500 -0.159 0.000 1.099 115 K HN 0.587 nan 8.250 nan 0.000 0.438 116 Q N 2.756 122.488 119.800 -0.113 0.000 2.286 116 Q HA -0.046 4.294 4.340 -0.000 0.000 0.290 116 Q C 1.033 177.055 176.000 0.036 0.000 1.049 116 Q CA 0.002 55.745 55.803 -0.099 0.000 0.923 116 Q CB 0.494 29.054 28.738 -0.296 0.000 1.183 116 Q HN 0.746 nan 8.270 nan 0.000 0.383 117 I N 1.762 122.364 120.570 0.053 0.000 2.264 117 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 117 I C 1.781 177.985 176.117 0.146 0.000 1.111 117 I CA 2.152 63.505 61.300 0.088 0.000 1.382 117 I CB -0.343 37.695 38.000 0.064 0.000 1.060 117 I HN 0.672 nan 8.210 nan 0.000 0.418 118 S N -0.298 115.505 115.700 0.171 0.000 2.447 118 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 118 S C 1.800 176.589 174.600 0.315 0.000 1.006 118 S CA 1.053 59.379 58.200 0.211 0.000 0.957 118 S CB -0.925 62.383 63.200 0.180 0.000 0.773 118 S HN 0.658 nan 8.310 nan 0.000 0.507 119 H N 1.511 120.672 119.070 0.152 0.000 2.403 119 H HA 0.306 4.862 4.556 -0.000 0.000 0.298 119 H C 1.949 177.483 175.328 0.343 0.000 1.059 119 H CA 1.041 57.224 56.048 0.225 0.000 1.363 119 H CB -0.479 29.428 29.762 0.242 0.000 1.410 119 H HN 0.378 nan 8.280 nan 0.000 0.528 120 I N 0.259 121.082 120.570 0.422 0.000 2.118 120 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 120 I C 2.656 178.937 176.117 0.274 0.000 1.070 120 I CA 1.462 62.981 61.300 0.366 0.000 1.327 120 I CB -0.297 37.836 38.000 0.221 0.000 1.034 120 I HN 0.165 nan 8.210 nan 0.000 0.405 121 R N 0.142 120.756 120.500 0.190 0.000 2.096 121 R HA -0.270 4.070 4.340 -0.000 0.000 0.240 121 R C 2.544 178.895 176.300 0.085 0.000 1.139 121 R CA 2.045 58.204 56.100 0.097 0.000 0.952 121 R CB -0.542 29.816 30.300 0.097 0.000 0.854 121 R HN 0.349 nan 8.270 nan 0.000 0.436 122 Y N 0.413 120.735 120.300 0.037 0.000 2.207 122 Y HA -0.222 4.328 4.550 -0.000 0.000 0.287 122 Y C 2.020 177.915 175.900 -0.009 0.000 1.156 122 Y CA 1.563 59.656 58.100 -0.012 0.000 1.182 122 Y CB -0.263 38.161 38.460 -0.060 0.000 0.979 122 Y HN 0.210 nan 8.280 nan 0.000 0.521 123 A N 0.569 123.466 122.820 0.129 0.000 1.873 123 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 123 A C 2.373 179.954 177.584 -0.005 0.000 1.186 123 A CA 1.640 53.727 52.037 0.083 0.000 0.616 123 A CB -0.828 18.373 19.000 0.336 0.000 0.823 123 A HN 0.528 nan 8.150 nan 0.000 0.442 124 R N -0.271 120.181 120.500 -0.080 0.000 2.083 124 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 124 R C 0.977 177.131 176.300 -0.243 0.000 1.137 124 R CA 2.037 57.903 56.100 -0.389 0.000 0.951 124 R CB -0.379 29.508 30.300 -0.688 0.000 0.851 124 R HN 0.415 nan 8.270 nan 0.000 0.434 125 D N -0.341 119.921 120.400 -0.230 0.000 2.347 125 D HA -0.018 4.622 4.640 -0.000 0.000 0.215 125 D C 1.029 177.171 176.300 -0.262 0.000 0.976 125 D CA 0.806 54.675 54.000 -0.218 0.000 0.884 125 D CB 0.262 40.942 40.800 -0.201 0.000 0.915 125 D HN 0.177 nan 8.370 nan 0.000 0.526 126 S N -0.727 114.774 115.700 -0.332 0.000 2.605 126 S HA 0.311 4.781 4.470 -0.000 0.000 0.217 126 S C 1.646 176.170 174.600 -0.127 0.000 0.958 126 S CA 0.315 58.352 58.200 -0.272 0.000 0.919 126 S CB 0.729 63.726 63.200 -0.338 0.000 0.780 126 S HN 0.378 nan 8.310 nan 0.000 0.507 127 G N 1.228 109.977 108.800 -0.084 0.000 2.184 127 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 127 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 127 G C 0.149 175.079 174.900 0.049 0.000 0.975 127 G CA 0.093 45.186 45.100 -0.012 0.000 0.642 127 G HN 0.457 nan 8.290 nan 0.000 0.536 128 V N 1.486 121.437 119.914 0.062 0.000 2.415 128 V HA 0.289 4.409 4.120 -0.000 0.000 0.267 128 V C 0.854 177.087 176.094 0.231 0.000 1.042 128 V CA 0.588 62.965 62.300 0.127 0.000 1.000 128 V CB 1.350 33.237 31.823 0.108 0.000 1.015 128 V HN 0.261 nan 8.190 nan 0.000 0.478 129 D N 2.821 123.324 120.400 0.173 0.000 2.388 129 D HA 0.095 4.735 4.640 -0.000 0.000 0.208 129 D C 0.429 176.739 176.300 0.017 0.000 1.035 129 D CA 0.534 54.606 54.000 0.120 0.000 0.875 129 D CB 0.912 41.777 40.800 0.108 0.000 0.984 129 D HN 0.377 nan 8.370 nan 0.000 0.508 130 V N 2.490 122.436 119.914 0.053 0.000 2.364 130 V HA 0.372 4.492 4.120 -0.000 0.000 0.272 130 V C 0.189 176.296 176.094 0.022 0.000 1.036 130 V CA -0.036 62.267 62.300 0.005 0.000 0.880 130 V CB 1.176 32.991 31.823 -0.013 0.000 0.991 130 V HN -0.045 nan 8.190 nan 0.000 0.460 131 M N 3.620 123.205 119.600 -0.025 0.000 2.658 131 M HA 0.554 5.034 4.480 -0.000 0.000 0.295 131 M C -0.069 176.208 176.300 -0.038 0.000 1.248 131 M CA -0.591 54.686 55.300 -0.038 0.000 0.843 131 M CB 2.801 35.337 32.600 -0.106 0.000 1.749 131 M HN 0.647 nan 8.290 nan 0.000 0.464 132 T N -0.846 113.669 114.554 -0.064 0.000 2.936 132 T HA 0.885 5.234 4.350 -0.000 0.000 0.282 132 T C -0.701 174.046 174.700 0.080 0.000 1.003 132 T CA -0.564 61.521 62.100 -0.025 0.000 1.005 132 T CB 1.289 70.075 68.868 -0.137 0.000 1.097 132 T HN 0.652 nan 8.240 nan 0.000 0.532 133 F N -0.837 119.032 119.950 -0.136 0.000 2.713 133 F HA 0.659 5.186 4.527 -0.000 0.000 0.311 133 F C -1.087 174.676 175.800 -0.062 0.000 1.141 133 F CA -1.054 56.883 58.000 -0.104 0.000 0.939 133 F CB 1.362 40.302 39.000 -0.100 0.000 1.325 133 F HN 0.607 nan 8.300 nan 0.000 0.453 134 D N -0.372 119.948 120.400 -0.134 0.000 2.602 134 D HA 0.262 4.902 4.640 -0.000 0.000 0.265 134 D C -0.360 175.942 176.300 0.003 0.000 1.454 134 D CA 0.086 53.962 54.000 -0.208 0.000 0.795 134 D CB 0.063 40.827 40.800 -0.059 0.000 1.140 134 D HN 0.993 nan 8.370 nan 0.000 0.486 135 C N -2.400 117.003 119.300 0.170 0.000 3.332 135 C HA 0.719 5.179 4.460 -0.000 0.000 0.329 135 C C 1.542 176.667 174.990 0.226 0.000 1.434 135 C CA -0.304 58.822 59.018 0.180 0.000 1.314 135 C CB 1.241 29.056 27.740 0.125 0.000 1.664 135 C HN -0.055 nan 8.230 nan 0.000 0.457 136 V N 0.993 121.001 119.914 0.157 0.000 2.591 136 V HA -0.017 4.103 4.120 -0.000 0.000 0.249 136 V C 1.772 177.900 176.094 0.056 0.000 1.053 136 V CA 2.756 65.110 62.300 0.090 0.000 1.068 136 V CB -0.793 31.065 31.823 0.058 0.000 0.689 136 V HN 0.969 nan 8.190 nan 0.000 0.462 137 D N 0.094 120.539 120.400 0.075 0.000 2.144 137 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 137 D C 2.027 178.346 176.300 0.031 0.000 0.984 137 D CA 1.408 55.437 54.000 0.048 0.000 0.834 137 D CB -0.148 40.683 40.800 0.053 0.000 0.955 137 D HN 0.534 nan 8.370 nan 0.000 0.465 138 E N 0.671 120.902 120.200 0.051 0.000 2.085 138 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 138 E C 1.877 178.450 176.600 -0.045 0.000 0.994 138 E CA 0.794 57.211 56.400 0.028 0.000 0.801 138 E CB -0.231 29.526 29.700 0.094 0.000 0.743 138 E HN 0.299 nan 8.360 nan 0.000 0.453 139 L N 0.350 121.513 121.223 -0.100 0.000 2.083 139 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 139 L C 2.352 179.152 176.870 -0.116 0.000 1.083 139 L CA 1.469 56.184 54.840 -0.209 0.000 0.752 139 L CB -0.479 41.408 42.059 -0.286 0.000 0.899 139 L HN 0.208 nan 8.230 nan 0.000 0.433 140 E N 0.325 120.488 120.200 -0.061 0.000 2.058 140 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 140 E C 2.185 178.771 176.600 -0.024 0.000 0.997 140 E CA 1.321 57.701 56.400 -0.033 0.000 0.801 140 E CB -0.071 29.624 29.700 -0.010 0.000 0.746 140 E HN 0.426 nan 8.360 nan 0.000 0.450 141 K N 0.407 120.796 120.400 -0.019 0.000 2.097 141 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 141 K C 2.176 178.775 176.600 -0.002 0.000 1.049 141 K CA 0.974 57.260 56.287 -0.003 0.000 0.933 141 K CB 0.006 32.509 32.500 0.005 0.000 0.717 141 K HN -0.014 nan 8.250 nan 0.000 0.442 142 V N 1.170 121.063 119.914 -0.035 0.000 2.358 142 V HA -0.218 3.901 4.120 -0.000 0.000 0.246 142 V C 2.294 178.376 176.094 -0.019 0.000 1.047 142 V CA 1.923 64.201 62.300 -0.038 0.000 1.035 142 V CB -0.548 31.197 31.823 -0.131 0.000 0.658 142 V HN 0.338 nan 8.190 nan 0.000 0.452 143 A N -0.147 122.648 122.820 -0.042 0.000 1.940 143 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 143 A C 2.163 179.751 177.584 0.006 0.000 1.176 143 A CA 1.960 53.984 52.037 -0.022 0.000 0.631 143 A CB -0.415 18.566 19.000 -0.033 0.000 0.814 143 A HN 0.444 nan 8.150 nan 0.000 0.446 144 K N -0.766 119.640 120.400 0.010 0.000 2.217 144 K HA 0.041 4.360 4.320 -0.000 0.000 0.202 144 K C 1.429 178.048 176.600 0.032 0.000 1.051 144 K CA 1.754 58.052 56.287 0.019 0.000 0.952 144 K CB -0.225 32.285 32.500 0.017 0.000 0.736 144 K HN 0.524 nan 8.250 nan 0.000 0.453 145 T N -2.505 112.080 114.554 0.051 0.000 2.964 145 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 145 T C -0.101 174.662 174.700 0.105 0.000 0.982 145 T CA -0.123 62.017 62.100 0.065 0.000 0.959 145 T CB 0.294 69.209 68.868 0.079 0.000 1.141 145 T HN 0.275 nan 8.240 nan 0.000 0.494 146 H N 1.326 120.399 119.070 0.004 0.000 2.946 146 H HA 0.209 4.765 4.556 -0.000 0.000 0.217 146 H C -2.138 173.185 175.328 -0.008 0.000 1.393 146 H CA -1.621 54.431 56.048 0.007 0.000 1.306 146 H CB 1.365 31.139 29.762 0.021 0.000 2.062 146 H HN -0.037 nan 8.280 nan 0.000 0.520 147 P HA -0.188 nan 4.420 nan 0.000 0.218 147 P C 1.099 178.432 177.300 0.055 0.000 1.148 147 P CA 0.943 64.085 63.100 0.069 0.000 0.822 147 P CB 0.403 32.133 31.700 0.050 0.000 0.784 148 K N -0.358 120.113 120.400 0.118 0.000 2.444 148 K HA 0.240 4.560 4.320 -0.000 0.000 0.193 148 K C 1.004 177.605 176.600 0.002 0.000 1.024 148 K CA -0.369 55.962 56.287 0.073 0.000 1.077 148 K CB -0.541 32.023 32.500 0.107 0.000 0.833 148 K HN 0.086 nan 8.250 nan 0.000 0.517 149 A N 1.359 124.090 122.820 -0.148 0.000 2.466 149 A HA 0.087 4.407 4.320 -0.000 0.000 0.238 149 A C -0.219 177.260 177.584 -0.175 0.000 1.074 149 A CA 0.086 51.895 52.037 -0.381 0.000 0.774 149 A CB 0.124 18.698 19.000 -0.711 0.000 1.015 149 A HN 0.076 nan 8.150 nan 0.000 0.498 150 K N 1.696 122.025 120.400 -0.119 0.000 2.267 150 K HA 0.367 4.687 4.320 -0.000 0.000 0.282 150 K C -0.644 175.911 176.600 -0.075 0.000 1.078 150 K CA 0.185 56.438 56.287 -0.056 0.000 0.903 150 K CB 0.800 33.301 32.500 0.002 0.000 1.111 150 K HN 0.572 nan 8.250 nan 0.000 0.475 151 M N 3.140 122.694 119.600 -0.077 0.000 2.268 151 M HA 0.336 4.816 4.480 -0.000 0.000 0.344 151 M C -0.668 175.693 176.300 0.102 0.000 1.106 151 M CA -0.992 54.294 55.300 -0.023 0.000 1.010 151 M CB 1.510 33.984 32.600 -0.210 0.000 1.649 151 M HN 0.157 nan 8.290 nan 0.000 0.443 152 V N 4.589 124.583 119.914 0.133 0.000 2.435 152 V HA 0.427 4.546 4.120 -0.000 0.000 0.290 152 V C -0.453 175.586 176.094 -0.092 0.000 1.030 152 V CA -0.952 61.367 62.300 0.031 0.000 0.881 152 V CB 1.991 33.779 31.823 -0.060 0.000 0.983 152 V HN 0.701 nan 8.190 nan 0.000 0.445 153 L N 5.803 126.879 121.223 -0.246 0.000 2.265 153 L HA 0.524 4.863 4.340 -0.000 0.000 0.288 153 L C 0.120 176.777 176.870 -0.356 0.000 1.058 153 L CA -0.029 54.409 54.840 -0.670 0.000 0.809 153 L CB 0.867 42.617 42.059 -0.514 0.000 1.179 153 L HN 0.709 nan 8.230 nan 0.000 0.429 154 R N 5.897 126.165 120.500 -0.388 0.000 2.308 154 R HA 0.607 4.947 4.340 -0.000 0.000 0.305 154 R C -0.517 175.716 176.300 -0.111 0.000 1.053 154 R CA -0.527 55.467 56.100 -0.176 0.000 0.957 154 R CB 0.601 30.801 30.300 -0.167 0.000 1.022 154 R HN 0.835 nan 8.270 nan 0.000 0.461 155 I N 0.740 121.306 120.570 -0.006 0.000 2.707 155 I HA 0.492 4.661 4.170 -0.000 0.000 0.309 155 I C 0.026 176.158 176.117 0.025 0.000 1.001 155 I CA -0.995 60.306 61.300 0.001 0.000 1.129 155 I CB 2.078 40.087 38.000 0.015 0.000 1.308 155 I HN 0.651 nan 8.210 nan 0.000 0.466 156 S N 2.823 118.521 115.700 -0.003 0.000 2.614 156 S HA 0.547 5.017 4.470 -0.000 0.000 0.265 156 S C 0.078 174.654 174.600 -0.041 0.000 1.303 156 S CA -0.392 57.806 58.200 -0.002 0.000 1.000 156 S CB 1.397 64.588 63.200 -0.015 0.000 0.935 156 S HN 0.824 nan 8.310 nan 0.000 0.551 167 S N -0.630 115.098 115.700 0.047 0.000 2.556 167 S HA 0.400 4.870 4.470 -0.000 0.000 0.271 167 S C 0.114 174.703 174.600 -0.019 0.000 1.135 167 S CA 0.160 58.369 58.200 0.016 0.000 0.858 167 S CB 1.721 64.943 63.200 0.037 0.000 1.114 167 S HN 0.772 nan 8.310 nan 0.000 0.468 168 V N 1.801 121.686 119.914 -0.049 0.000 2.809 168 V HA -0.015 4.105 4.120 -0.000 0.000 0.256 168 V C 2.153 178.170 176.094 -0.129 0.000 1.080 168 V CA 2.244 64.501 62.300 -0.071 0.000 1.102 168 V CB -0.794 30.990 31.823 -0.066 0.000 0.705 168 V HN 0.993 nan 8.190 nan 0.000 0.475 169 K N -0.855 119.423 120.400 -0.203 0.000 2.103 169 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 169 K C -0.044 176.219 176.600 -0.561 0.000 1.052 169 K CA 1.031 57.032 56.287 -0.476 0.000 0.945 169 K CB 0.033 32.125 32.500 -0.681 0.000 0.722 169 K HN 0.520 nan 8.250 nan 0.000 0.443 170 F N -0.882 119.054 119.950 -0.024 0.000 2.601 170 F HA 0.457 4.984 4.527 -0.000 0.000 0.309 170 F C -0.306 175.475 175.800 -0.031 0.000 1.089 170 F CA -0.478 57.503 58.000 -0.031 0.000 0.940 170 F CB 2.806 41.783 39.000 -0.037 0.000 1.273 170 F HN 0.104 nan 8.300 nan 0.000 0.450 171 G N 1.409 110.313 108.800 0.173 0.000 3.187 171 G HA2 0.420 4.380 3.960 -0.000 0.000 0.682 171 G HA3 0.420 4.380 3.960 -0.000 0.000 0.682 171 G C -1.481 173.430 174.900 0.018 0.000 1.266 171 G CA -0.712 44.427 45.100 0.066 0.000 0.902 171 G HN 1.043 nan 8.290 nan 0.000 0.589 172 A N 3.243 126.050 122.820 -0.022 0.000 2.366 172 A HA 0.728 5.048 4.320 -0.000 0.000 0.272 172 A C 0.755 178.325 177.584 -0.025 0.000 1.135 172 A CA -0.408 51.615 52.037 -0.023 0.000 0.804 172 A CB 0.524 19.493 19.000 -0.053 0.000 1.064 172 A HN 0.664 nan 8.150 nan 0.000 0.499 173 K N 1.492 121.879 120.400 -0.021 0.000 2.485 173 K HA -0.003 4.317 4.320 -0.000 0.000 0.277 173 K C 1.603 178.174 176.600 -0.049 0.000 0.990 173 K CA 0.451 56.714 56.287 -0.039 0.000 0.994 173 K CB 0.907 33.383 32.500 -0.041 0.000 0.906 173 K HN 0.809 nan 8.250 nan 0.000 0.488 174 V N 1.119 120.982 119.914 -0.085 0.000 2.594 174 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 174 V C 1.200 177.220 176.094 -0.124 0.000 1.069 174 V CA 1.664 63.892 62.300 -0.120 0.000 1.082 174 V CB -0.211 31.488 31.823 -0.205 0.000 0.680 174 V HN 0.650 nan 8.190 nan 0.000 0.469 175 E N 0.733 120.870 120.200 -0.104 0.000 2.216 175 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 175 E C 1.710 178.305 176.600 -0.009 0.000 0.988 175 E CA 1.159 57.513 56.400 -0.075 0.000 0.834 175 E CB -0.396 29.263 29.700 -0.069 0.000 0.772 175 E HN 0.692 nan 8.360 nan 0.000 0.479 176 D N -0.687 119.717 120.400 0.007 0.000 2.363 176 D HA -0.049 4.591 4.640 -0.000 0.000 0.220 176 D C 0.967 177.336 176.300 0.116 0.000 0.994 176 D CA 0.377 54.420 54.000 0.072 0.000 0.890 176 D CB -0.196 40.648 40.800 0.074 0.000 0.906 176 D HN 0.216 nan 8.370 nan 0.000 0.530 177 C N 0.207 119.549 119.300 0.070 0.000 2.468 177 C HA 0.078 4.538 4.460 -0.000 0.000 0.277 177 C C 2.554 177.611 174.990 0.112 0.000 1.400 177 C CA -0.331 58.733 59.018 0.077 0.000 1.770 177 C CB -0.583 27.184 27.740 0.045 0.000 1.905 177 C HN 0.337 nan 8.230 nan 0.000 0.519 178 R N 0.596 121.178 120.500 0.136 0.000 2.080 178 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 178 R C 2.115 178.516 176.300 0.168 0.000 1.137 178 R CA 2.040 58.233 56.100 0.155 0.000 0.943 178 R CB -0.598 29.797 30.300 0.159 0.000 0.846 178 R HN 0.489 nan 8.270 nan 0.000 0.431 179 F N 1.240 121.228 119.950 0.062 0.000 2.102 179 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 179 F C 1.877 177.721 175.800 0.074 0.000 1.105 179 F CA 1.620 59.656 58.000 0.060 0.000 1.239 179 F CB -0.294 38.732 39.000 0.042 0.000 0.991 179 F HN 0.010 nan 8.300 nan 0.000 0.474 180 I N 0.257 120.819 120.570 -0.013 0.000 2.151 180 I HA -0.362 3.807 4.170 -0.000 0.000 0.243 180 I C 2.362 178.444 176.117 -0.058 0.000 1.080 180 I CA 1.636 62.894 61.300 -0.070 0.000 1.339 180 I CB -0.690 37.370 38.000 0.101 0.000 1.039 180 I HN 0.217 nan 8.210 nan 0.000 0.409 181 L N 0.076 121.310 121.223 0.019 0.000 2.156 181 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 181 L C 2.437 179.390 176.870 0.139 0.000 1.095 181 L CA 1.088 55.975 54.840 0.078 0.000 0.770 181 L CB -0.537 41.610 42.059 0.146 0.000 0.914 181 L HN 0.236 nan 8.230 nan 0.000 0.439 182 E N -0.298 119.917 120.200 0.025 0.000 2.085 182 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 182 E C 2.267 178.823 176.600 -0.073 0.000 0.994 182 E CA 1.032 57.426 56.400 -0.010 0.000 0.801 182 E CB -0.002 29.679 29.700 -0.033 0.000 0.743 182 E HN 0.449 nan 8.360 nan 0.000 0.453 183 Q N -0.018 119.646 119.800 -0.227 0.000 2.123 183 Q HA -0.051 4.289 4.340 -0.000 0.000 0.199 183 Q C 2.260 178.203 176.000 -0.096 0.000 0.966 183 Q CA 1.170 56.843 55.803 -0.218 0.000 0.845 183 Q CB -0.329 28.185 28.738 -0.373 0.000 0.907 183 Q HN 0.254 nan 8.270 nan 0.000 0.439 184 A N 1.618 124.402 122.820 -0.059 0.000 1.917 184 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 184 A C 2.163 179.819 177.584 0.120 0.000 1.182 184 A CA 2.107 54.126 52.037 -0.030 0.000 0.633 184 A CB -0.402 18.534 19.000 -0.106 0.000 0.819 184 A HN 0.178 nan 8.150 nan 0.000 0.448 185 K N 0.414 120.968 120.400 0.256 0.000 2.032 185 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 185 K C 1.805 178.425 176.600 0.034 0.000 1.048 185 K CA 2.136 58.515 56.287 0.152 0.000 0.927 185 K CB -0.386 32.133 32.500 0.032 0.000 0.712 185 K HN 0.548 nan 8.250 nan 0.000 0.441 186 K N -0.127 120.277 120.400 0.006 0.000 2.209 186 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 186 K C 1.552 178.145 176.600 -0.011 0.000 1.048 186 K CA 1.204 57.484 56.287 -0.012 0.000 0.940 186 K CB -0.097 32.389 32.500 -0.022 0.000 0.729 186 K HN 0.139 nan 8.250 nan 0.000 0.451 187 L N 0.783 121.997 121.223 -0.015 0.000 2.629 187 L HA 0.084 4.423 4.340 -0.000 0.000 0.230 187 L C 0.055 176.917 176.870 -0.014 0.000 1.151 187 L CA -0.317 54.508 54.840 -0.025 0.000 0.924 187 L CB -0.537 41.489 42.059 -0.054 0.000 1.137 187 L HN 0.240 nan 8.230 nan 0.000 0.457 188 N N 0.980 119.686 118.700 0.009 0.000 2.727 188 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 188 N C -0.325 175.205 175.510 0.034 0.000 1.048 188 N CA 0.374 53.438 53.050 0.024 0.000 0.714 188 N CB -0.694 37.798 38.487 0.007 0.000 0.959 188 N HN 0.122 nan 8.380 nan 0.000 0.544 189 I N 0.301 120.898 120.570 0.045 0.000 2.428 189 I HA 0.074 4.244 4.170 -0.000 0.000 0.289 189 I C 0.776 176.929 176.117 0.060 0.000 1.019 189 I CA -0.259 61.024 61.300 -0.028 0.000 1.351 189 I CB 1.071 38.963 38.000 -0.180 0.000 1.412 189 I HN 0.153 nan 8.210 nan 0.000 0.513 190 D N 6.577 126.984 120.400 0.012 0.000 2.498 190 D HA 0.093 4.733 4.640 -0.000 0.000 0.229 190 D C -0.259 176.027 176.300 -0.022 0.000 1.188 190 D CA -0.105 53.931 54.000 0.059 0.000 1.028 190 D CB 0.092 40.916 40.800 0.041 0.000 1.087 190 D HN 0.096 nan 8.370 nan 0.000 0.510 191 V N 3.210 123.059 119.914 -0.108 0.000 2.521 191 V HA 0.129 4.249 4.120 -0.000 0.000 0.286 191 V C 1.689 177.724 176.094 -0.099 0.000 1.034 191 V CA 0.603 62.751 62.300 -0.252 0.000 1.045 191 V CB 1.074 32.443 31.823 -0.756 0.000 0.974 191 V HN 0.671 nan 8.190 nan 0.000 0.480 192 T N 0.382 114.887 114.554 -0.083 0.000 3.004 192 T HA 0.560 4.910 4.350 -0.000 0.000 0.266 192 T C 0.572 175.158 174.700 -0.189 0.000 0.986 192 T CA 0.377 62.421 62.100 -0.094 0.000 0.902 192 T CB 0.760 69.564 68.868 -0.107 0.000 1.118 192 T HN 1.096 nan 8.240 nan 0.000 0.522 193 G N 0.404 109.124 108.800 -0.132 0.000 2.364 193 G HA2 0.500 4.460 3.960 -0.000 0.000 0.286 193 G HA3 0.500 4.460 3.960 -0.000 0.000 0.286 193 G C -2.219 172.687 174.900 0.009 0.000 1.241 193 G CA -0.217 44.847 45.100 -0.060 0.000 0.887 193 G HN 0.323 nan 8.290 nan 0.000 0.484 194 V N 0.647 120.641 119.914 0.132 0.000 2.789 194 V HA 0.822 4.941 4.120 -0.000 0.000 0.311 194 V C -0.008 176.109 176.094 0.039 0.000 1.073 194 V CA -0.051 62.315 62.300 0.110 0.000 0.921 194 V CB 1.717 33.712 31.823 0.286 0.000 1.009 194 V HN 1.518 nan 8.190 nan 0.000 0.426 195 S N 3.142 118.835 115.700 -0.011 0.000 2.632 195 S HA 0.977 5.447 4.470 -0.000 0.000 0.289 195 S C -1.036 173.595 174.600 0.051 0.000 1.115 195 S CA -0.659 57.496 58.200 -0.075 0.000 0.889 195 S CB 2.483 65.601 63.200 -0.137 0.000 1.116 195 S HN 1.101 nan 8.310 nan 0.000 0.486 196 F N -1.666 118.274 119.950 -0.016 0.000 2.715 196 F HA 0.690 5.217 4.527 -0.000 0.000 0.318 196 F C -0.957 174.865 175.800 0.037 0.000 1.141 196 F CA -0.947 57.042 58.000 -0.017 0.000 0.950 196 F CB 1.263 40.234 39.000 -0.049 0.000 1.374 196 F HN 0.886 nan 8.300 nan 0.000 0.477 197 H N 0.974 120.149 119.070 0.175 0.000 3.108 197 H HA 0.399 4.955 4.556 -0.000 0.000 0.329 197 H C -0.476 174.872 175.328 0.034 0.000 0.978 197 H CA -0.422 55.655 56.048 0.048 0.000 1.413 197 H CB 2.507 32.265 29.762 -0.007 0.000 1.670 197 H HN 0.650 nan 8.280 nan 0.000 0.512 198 V N 3.805 123.491 119.914 -0.381 0.000 2.759 198 V HA 0.021 4.140 4.120 -0.000 0.000 0.256 198 V C 1.293 177.129 176.094 -0.429 0.000 1.080 198 V CA 1.482 63.495 62.300 -0.478 0.000 1.101 198 V CB -0.706 30.599 31.823 -0.863 0.000 0.698 198 V HN 1.041 nan 8.190 nan 0.000 0.477 199 G N -0.700 107.711 108.800 -0.647 0.000 2.770 199 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 199 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 199 G C -0.099 174.717 174.900 -0.141 0.000 1.180 199 G CA -0.261 44.714 45.100 -0.209 0.000 0.767 199 G HN 0.082 nan 8.290 nan 0.000 0.646 200 S N 0.766 116.489 115.700 0.038 0.000 3.033 200 S HA 0.493 4.963 4.470 -0.000 0.000 0.258 200 S C 1.088 175.743 174.600 0.091 0.000 1.207 200 S CA 1.022 59.276 58.200 0.090 0.000 1.248 200 S CB -0.362 62.920 63.200 0.137 0.000 0.932 200 S HN 2.195 nan 8.310 nan 0.000 0.472 201 G N 1.210 110.044 108.800 0.058 0.000 2.308 201 G HA2 0.238 4.198 3.960 -0.000 0.000 0.182 201 G HA3 0.238 4.198 3.960 -0.000 0.000 0.182 201 G C -0.672 174.261 174.900 0.054 0.000 1.488 201 G CA -0.491 44.659 45.100 0.083 0.000 1.144 201 G HN 0.445 nan 8.290 nan 0.000 0.608 202 S N -0.113 115.623 115.700 0.060 0.000 2.569 202 S HA 0.774 5.244 4.470 -0.000 0.000 0.280 202 S C 1.086 175.720 174.600 0.057 0.000 1.111 202 S CA 0.306 58.528 58.200 0.038 0.000 0.887 202 S CB 1.940 65.141 63.200 0.002 0.000 1.095 202 S HN 1.667 nan 8.310 nan 0.000 0.476 203 T N -1.891 112.687 114.554 0.040 0.000 2.985 203 T HA 0.069 4.419 4.350 -0.000 0.000 0.266 203 T C 0.126 174.854 174.700 0.048 0.000 1.076 203 T CA 0.970 63.096 62.100 0.044 0.000 1.135 203 T CB -0.404 68.482 68.868 0.030 0.000 0.890 203 T HN 0.594 nan 8.240 nan 0.000 0.480 204 D N 0.530 120.955 120.400 0.042 0.000 2.303 204 D HA 0.620 5.260 4.640 -0.000 0.000 0.236 204 D C 0.757 177.109 176.300 0.087 0.000 1.068 204 D CA -0.256 53.773 54.000 0.049 0.000 0.830 204 D CB 1.777 42.592 40.800 0.026 0.000 1.109 204 D HN 0.217 nan 8.370 nan 0.000 0.496 205 A N 2.452 125.338 122.820 0.110 0.000 2.168 205 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 205 A C 1.850 179.540 177.584 0.177 0.000 1.152 205 A CA 0.946 53.093 52.037 0.184 0.000 0.716 205 A CB -0.159 18.905 19.000 0.106 0.000 0.794 205 A HN 0.533 nan 8.150 nan 0.000 0.465 206 S N -0.327 115.428 115.700 0.092 0.000 2.447 206 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 206 S C 1.708 176.329 174.600 0.035 0.000 1.006 206 S CA 1.556 59.794 58.200 0.063 0.000 0.957 206 S CB -0.820 62.396 63.200 0.028 0.000 0.773 206 S HN 0.564 nan 8.310 nan 0.000 0.507 207 T N 1.991 116.544 114.554 -0.002 0.000 2.803 207 T HA -0.010 4.339 4.350 -0.000 0.000 0.269 207 T C 1.206 175.799 174.700 -0.178 0.000 1.052 207 T CA 1.172 63.201 62.100 -0.118 0.000 1.136 207 T CB -0.529 68.222 68.868 -0.195 0.000 0.864 207 T HN 0.398 nan 8.240 nan 0.000 0.467 208 F N 1.588 121.499 119.950 -0.065 0.000 2.171 208 F HA 0.006 4.533 4.527 -0.000 0.000 0.300 208 F C 2.589 178.347 175.800 -0.071 0.000 1.090 208 F CA 0.832 58.809 58.000 -0.039 0.000 1.293 208 F CB -0.588 38.447 39.000 0.059 0.000 1.013 208 F HN 0.140 nan 8.300 nan 0.000 0.486 209 A N -0.652 122.255 122.820 0.145 0.000 1.930 209 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 209 A C 2.170 179.750 177.584 -0.006 0.000 1.175 209 A CA 1.572 53.663 52.037 0.091 0.000 0.627 209 A CB -0.783 18.273 19.000 0.092 0.000 0.815 209 A HN 0.482 nan 8.150 nan 0.000 0.443 210 Q N -0.431 119.324 119.800 -0.076 0.000 2.123 210 Q HA -0.020 4.320 4.340 -0.000 0.000 0.199 210 Q C 2.067 177.925 176.000 -0.238 0.000 0.966 210 Q CA 1.271 56.997 55.803 -0.129 0.000 0.845 210 Q CB -0.319 28.350 28.738 -0.115 0.000 0.907 210 Q HN 0.534 nan 8.270 nan 0.000 0.439 211 A N 0.980 123.554 122.820 -0.410 0.000 1.933 211 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 211 A C 1.979 179.202 177.584 -0.601 0.000 1.175 211 A CA 1.138 52.710 52.037 -0.776 0.000 0.628 211 A CB -0.515 17.467 19.000 -1.697 0.000 0.814 211 A HN 0.475 nan 8.150 nan 0.000 0.444 212 I N -0.689 119.699 120.570 -0.305 0.000 2.286 212 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 212 I C 2.876 179.015 176.117 0.037 0.000 1.104 212 I CA 1.370 62.700 61.300 0.050 0.000 1.397 212 I CB -0.190 37.935 38.000 0.207 0.000 1.072 212 I HN 0.459 nan 8.210 nan 0.000 0.417 213 S N 0.882 116.450 115.700 -0.220 0.000 2.356 213 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 213 S C 1.772 176.263 174.600 -0.183 0.000 1.032 213 S CA 1.947 59.831 58.200 -0.527 0.000 1.005 213 S CB -0.327 62.618 63.200 -0.426 0.000 0.867 213 S HN 0.347 nan 8.310 nan 0.000 0.449 214 D N 1.077 121.416 120.400 -0.102 0.000 2.123 214 D HA -0.042 4.598 4.640 -0.000 0.000 0.196 214 D C 2.291 178.653 176.300 0.102 0.000 0.992 214 D CA 1.378 55.366 54.000 -0.020 0.000 0.833 214 D CB -0.718 40.022 40.800 -0.100 0.000 0.954 214 D HN 0.444 nan 8.370 nan 0.000 0.455 215 S N 0.322 116.106 115.700 0.140 0.000 2.370 215 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 215 S C 1.903 176.775 174.600 0.453 0.000 1.033 215 S CA 1.357 59.754 58.200 0.327 0.000 1.011 215 S CB -0.095 63.346 63.200 0.402 0.000 0.852 215 S HN 0.191 nan 8.310 nan 0.000 0.457 216 R N 0.921 121.620 120.500 0.332 0.000 2.081 216 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 216 R C 1.889 178.284 176.300 0.158 0.000 1.131 216 R CA 1.426 57.535 56.100 0.015 0.000 0.960 216 R CB -0.848 29.239 30.300 -0.356 0.000 0.856 216 R HN 0.426 nan 8.270 nan 0.000 0.436 217 F N -0.097 119.871 119.950 0.030 0.000 2.065 217 F HA -0.282 4.245 4.527 -0.000 0.000 0.298 217 F C 1.925 177.786 175.800 0.103 0.000 1.112 217 F CA 1.837 59.868 58.000 0.051 0.000 1.212 217 F CB -0.137 38.875 39.000 0.019 0.000 0.975 217 F HN -0.104 nan 8.300 nan 0.000 0.476 218 V N -0.427 119.760 119.914 0.455 0.000 2.358 218 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 218 V C 2.017 178.286 176.094 0.292 0.000 1.047 218 V CA 1.795 64.288 62.300 0.321 0.000 1.035 218 V CB -0.920 31.027 31.823 0.207 0.000 0.658 218 V HN 0.341 nan 8.190 nan 0.000 0.452 219 F N 1.452 121.513 119.950 0.185 0.000 2.063 219 F HA -0.272 4.254 4.527 -0.000 0.000 0.298 219 F C 2.276 178.146 175.800 0.117 0.000 1.109 219 F CA 2.334 60.434 58.000 0.167 0.000 1.212 219 F CB -0.352 38.768 39.000 0.200 0.000 0.973 219 F HN 0.226 nan 8.300 nan 0.000 0.480 220 D N -0.490 120.071 120.400 0.268 0.000 2.178 220 D HA -0.174 4.465 4.640 -0.000 0.000 0.202 220 D C 2.320 178.669 176.300 0.081 0.000 0.974 220 D CA 1.309 55.380 54.000 0.119 0.000 0.841 220 D CB -0.327 40.481 40.800 0.013 0.000 0.953 220 D HN 0.320 nan 8.370 nan 0.000 0.478 221 M N 0.240 119.913 119.600 0.122 0.000 2.067 221 M HA -0.060 4.420 4.480 -0.000 0.000 0.260 221 M C 2.396 178.783 176.300 0.145 0.000 1.069 221 M CA 1.837 57.219 55.300 0.137 0.000 1.117 221 M CB -0.691 32.026 32.600 0.195 0.000 1.334 221 M HN 0.027 nan 8.290 nan 0.000 0.407 222 G N -0.169 108.716 108.800 0.141 0.000 2.574 222 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 222 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 222 G C 1.492 176.501 174.900 0.182 0.000 1.173 222 G CA 1.974 47.192 45.100 0.197 0.000 0.772 222 G HN 0.421 nan 8.290 nan 0.000 0.585 223 T N 0.321 114.913 114.554 0.063 0.000 2.708 223 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 223 T C 2.133 176.853 174.700 0.033 0.000 1.037 223 T CA 1.471 63.598 62.100 0.046 0.000 1.146 223 T CB -0.263 68.632 68.868 0.044 0.000 0.865 223 T HN 0.583 nan 8.240 nan 0.000 0.435 224 E N 0.833 121.055 120.200 0.037 0.000 2.171 224 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 224 E C 1.719 178.317 176.600 -0.004 0.000 0.997 224 E CA 0.996 57.407 56.400 0.017 0.000 0.810 224 E CB -0.219 29.496 29.700 0.025 0.000 0.738 224 E HN 0.469 nan 8.360 nan 0.000 0.467 225 L N -0.931 120.295 121.223 0.004 0.000 2.591 225 L HA 0.192 4.532 4.340 -0.000 0.000 0.228 225 L C 1.492 178.190 176.870 -0.286 0.000 1.133 225 L CA 0.506 55.294 54.840 -0.086 0.000 0.880 225 L CB 0.452 42.502 42.059 -0.015 0.000 1.033 225 L HN 0.454 nan 8.230 nan 0.000 0.450 226 G N -0.883 107.786 108.800 -0.217 0.000 2.192 226 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.193 226 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.193 226 G C 0.121 174.848 174.900 -0.287 0.000 0.999 226 G CA -0.699 44.236 45.100 -0.275 0.000 0.659 226 G HN 0.119 nan 8.290 nan 0.000 0.503 227 F N 0.959 120.896 119.950 -0.023 0.000 2.382 227 F HA 0.509 5.036 4.527 -0.000 0.000 0.331 227 F C 0.942 176.729 175.800 -0.021 0.000 1.121 227 F CA -0.584 57.401 58.000 -0.025 0.000 1.183 227 F CB 0.772 39.748 39.000 -0.040 0.000 1.207 227 F HN 0.015 nan 8.300 nan 0.000 0.555 228 N N 3.217 122.038 118.700 0.202 0.000 2.739 228 N HA 0.068 4.808 4.740 -0.000 0.000 0.266 228 N C -0.940 174.679 175.510 0.182 0.000 1.168 228 N CA -0.211 52.935 53.050 0.160 0.000 1.055 228 N CB -0.084 38.492 38.487 0.149 0.000 1.393 228 N HN 0.326 nan 8.380 nan 0.000 0.514 229 M N 3.455 123.075 119.600 0.035 0.000 2.220 229 M HA 0.068 4.548 4.480 -0.000 0.000 0.343 229 M C 0.813 177.141 176.300 0.048 0.000 1.470 229 M CA 0.193 55.370 55.300 -0.205 0.000 1.161 229 M CB -0.012 32.138 32.600 -0.749 0.000 1.737 229 M HN 0.526 nan 8.290 nan 0.000 0.464 230 H N 2.281 121.416 119.070 0.109 0.000 3.540 230 H HA 0.441 4.997 4.556 -0.000 0.000 0.259 230 H C -0.473 175.047 175.328 0.320 0.000 1.197 230 H CA -0.120 56.094 56.048 0.277 0.000 1.136 230 H CB 0.565 30.428 29.762 0.167 0.000 1.605 230 H HN 0.512 nan 8.280 nan 0.000 0.657 231 I N 2.276 122.838 120.570 -0.014 0.000 2.406 231 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 231 I C -1.067 175.127 176.117 0.129 0.000 0.999 231 I CA -1.187 60.107 61.300 -0.010 0.000 1.124 231 I CB 2.750 40.636 38.000 -0.189 0.000 1.289 231 I HN -0.020 nan 8.210 nan 0.000 0.441 232 L N 6.752 127.977 121.223 0.003 0.000 2.305 232 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 232 L C -0.879 175.890 176.870 -0.167 0.000 1.013 232 L CA 0.065 54.820 54.840 -0.141 0.000 0.819 232 L CB 1.172 42.906 42.059 -0.541 0.000 1.227 232 L HN 0.444 nan 8.230 nan 0.000 0.417 233 D N 5.016 125.305 120.400 -0.186 0.000 2.414 233 D HA 0.215 4.855 4.640 -0.000 0.000 0.232 233 D C 0.726 176.771 176.300 -0.425 0.000 1.070 233 D CA -0.349 53.520 54.000 -0.219 0.000 0.839 233 D CB 1.070 41.753 40.800 -0.194 0.000 1.079 233 D HN 0.653 nan 8.370 nan 0.000 0.521 234 I N 1.177 121.511 120.570 -0.393 0.000 3.810 234 I HA 0.394 4.564 4.170 -0.000 0.000 0.322 234 I C 1.041 176.895 176.117 -0.439 0.000 1.288 234 I CA -0.147 60.707 61.300 -0.743 0.000 1.143 234 I CB -0.324 37.599 38.000 -0.127 0.000 1.012 234 I HN 0.441 nan 8.210 nan 0.000 0.423 235 G N 1.341 110.033 108.800 -0.180 0.000 2.552 235 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.265 235 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.265 235 G C 0.079 175.141 174.900 0.270 0.000 1.234 235 G CA -0.189 44.949 45.100 0.064 0.000 0.944 235 G HN 0.866 nan 8.290 nan 0.000 0.568 236 G N -3.238 105.742 108.800 0.299 0.000 3.262 236 G HA2 0.744 4.703 3.960 -0.000 0.000 0.229 236 G HA3 0.744 4.703 3.960 -0.000 0.000 0.229 236 G C 1.183 175.965 174.900 -0.198 0.000 1.280 236 G CA 1.049 46.306 45.100 0.261 0.000 0.951 236 G HN 2.585 nan 8.290 nan 0.000 0.589 237 G N -1.844 106.945 108.800 -0.019 0.000 2.159 237 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.227 237 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.227 237 G C 0.142 175.001 174.900 -0.068 0.000 0.986 237 G CA 0.066 45.106 45.100 -0.100 0.000 0.651 237 G HN 0.589 nan 8.290 nan 0.000 0.523 238 F N 2.347 122.518 119.950 0.368 0.000 2.418 238 F HA 0.456 4.983 4.527 -0.000 0.000 0.341 238 F C -0.798 175.212 175.800 0.350 0.000 1.120 238 F CA -1.873 56.359 58.000 0.387 0.000 1.232 238 F CB 0.516 39.780 39.000 0.440 0.000 1.175 238 F HN -0.095 nan 8.300 nan 0.000 0.569 239 P HA 0.071 nan 4.420 nan 0.000 0.269 239 P C 0.220 177.672 177.300 0.254 0.000 1.209 239 P CA -0.058 63.228 63.100 0.310 0.000 0.776 239 P CB 0.929 32.786 31.700 0.261 0.000 0.876 240 G N 0.722 109.612 108.800 0.149 0.000 3.159 240 G HA2 0.091 4.051 3.960 -0.000 0.000 0.232 240 G HA3 0.091 4.051 3.960 -0.000 0.000 0.232 240 G C 0.137 175.026 174.900 -0.018 0.000 1.116 240 G CA 0.023 45.132 45.100 0.016 0.000 0.767 240 G HN 0.644 nan 8.290 nan 0.000 0.547 241 T N -2.340 112.240 114.554 0.045 0.000 2.809 241 T HA 0.413 4.763 4.350 -0.000 0.000 0.296 241 T C 1.018 175.751 174.700 0.056 0.000 1.015 241 T CA -0.723 61.403 62.100 0.042 0.000 0.954 241 T CB 1.983 70.892 68.868 0.069 0.000 0.950 241 T HN 0.089 nan 8.240 nan 0.000 0.450 242 R N 1.654 122.176 120.500 0.036 0.000 2.294 242 R HA -0.119 4.220 4.340 -0.000 0.000 0.250 242 R C 0.992 177.334 176.300 0.070 0.000 1.181 242 R CA 1.667 57.801 56.100 0.058 0.000 1.016 242 R CB -0.195 30.129 30.300 0.039 0.000 0.869 242 R HN 0.803 nan 8.270 nan 0.000 0.476 243 D N -0.231 120.209 120.400 0.066 0.000 2.889 243 D HA 0.136 4.776 4.640 -0.000 0.000 0.243 243 D C -0.243 176.104 176.300 0.078 0.000 1.270 243 D CA -0.137 53.904 54.000 0.068 0.000 0.838 243 D CB 0.167 41.003 40.800 0.061 0.000 1.040 243 D HN 0.070 nan 8.370 nan 0.000 0.480 244 A N 1.592 124.467 122.820 0.092 0.000 2.271 244 A HA 0.493 4.813 4.320 -0.000 0.000 0.288 244 A C -1.214 176.423 177.584 0.089 0.000 1.094 244 A CA -1.082 51.014 52.037 0.098 0.000 0.828 244 A CB 0.859 19.932 19.000 0.121 0.000 1.091 244 A HN 0.050 nan 8.150 nan 0.000 0.493 245 P HA -0.001 nan 4.420 nan 0.000 0.217 245 P C 0.310 177.654 177.300 0.072 0.000 1.154 245 P CA 0.543 63.684 63.100 0.068 0.000 0.841 245 P CB 0.003 31.739 31.700 0.060 0.000 0.788 246 L N 1.055 122.330 121.223 0.087 0.000 2.356 246 L HA 0.247 4.587 4.340 -0.000 0.000 0.282 246 L C 0.070 177.016 176.870 0.126 0.000 1.132 246 L CA -0.762 54.135 54.840 0.095 0.000 0.923 246 L CB -0.917 41.203 42.059 0.102 0.000 1.278 246 L HN -0.274 nan 8.230 nan 0.000 0.436 247 K N 2.719 123.186 120.400 0.112 0.000 2.319 247 K HA 0.022 4.342 4.320 -0.000 0.000 0.265 247 K C 0.869 177.582 176.600 0.188 0.000 1.000 247 K CA 0.115 56.490 56.287 0.146 0.000 0.943 247 K CB 0.295 32.855 32.500 0.100 0.000 0.950 247 K HN 0.414 nan 8.250 nan 0.000 0.485 248 F N 2.125 122.133 119.950 0.097 0.000 2.063 248 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 248 F C 1.434 177.219 175.800 -0.025 0.000 1.109 248 F CA 1.981 60.028 58.000 0.077 0.000 1.212 248 F CB 0.015 39.107 39.000 0.154 0.000 0.973 248 F HN 0.651 nan 8.300 nan 0.000 0.480 249 E N 0.400 120.543 120.200 -0.096 0.000 2.110 249 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 249 E C 2.102 178.556 176.600 -0.244 0.000 0.988 249 E CA 1.696 57.945 56.400 -0.251 0.000 0.804 249 E CB -0.562 29.089 29.700 -0.081 0.000 0.745 249 E HN 0.732 nan 8.360 nan 0.000 0.458 250 E N 0.679 120.800 120.200 -0.131 0.000 2.072 250 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 250 E C 2.156 178.667 176.600 -0.149 0.000 0.985 250 E CA 0.995 57.330 56.400 -0.108 0.000 0.801 250 E CB -0.460 29.217 29.700 -0.040 0.000 0.750 250 E HN 0.241 nan 8.360 nan 0.000 0.452 251 I N 2.212 122.687 120.570 -0.158 0.000 2.163 251 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 251 I C 2.829 178.723 176.117 -0.370 0.000 1.085 251 I CA 1.280 62.456 61.300 -0.206 0.000 1.347 251 I CB -0.524 37.404 38.000 -0.120 0.000 1.044 251 I HN 0.160 nan 8.210 nan 0.000 0.408 252 A N 1.113 123.591 122.820 -0.570 0.000 1.884 252 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 252 A C 2.464 179.813 177.584 -0.393 0.000 1.197 252 A CA 2.338 53.982 52.037 -0.655 0.000 0.637 252 A CB -1.676 16.780 19.000 -0.905 0.000 0.827 252 A HN 0.493 nan 8.150 nan 0.000 0.450 253 G N -0.866 107.754 108.800 -0.299 0.000 2.440 253 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 253 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 253 G C 1.526 176.343 174.900 -0.137 0.000 1.154 253 G CA 1.329 46.316 45.100 -0.189 0.000 0.767 253 G HN 0.368 nan 8.290 nan 0.000 0.552 254 V N 0.915 120.754 119.914 -0.124 0.000 2.343 254 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 254 V C 2.782 178.849 176.094 -0.046 0.000 1.051 254 V CA 1.520 63.784 62.300 -0.060 0.000 1.036 254 V CB -0.332 31.475 31.823 -0.026 0.000 0.654 254 V HN 0.398 nan 8.190 nan 0.000 0.451 255 I N 0.337 120.836 120.570 -0.117 0.000 2.179 255 I HA -0.286 3.883 4.170 -0.000 0.000 0.242 255 I C 2.217 178.296 176.117 -0.062 0.000 1.088 255 I CA 2.105 63.353 61.300 -0.087 0.000 1.357 255 I CB -0.490 37.378 38.000 -0.220 0.000 1.051 255 I HN 0.406 nan 8.210 nan 0.000 0.409 256 N N 0.498 119.127 118.700 -0.118 0.000 2.188 256 N HA -0.154 4.585 4.740 -0.000 0.000 0.184 256 N C 1.565 177.050 175.510 -0.041 0.000 1.018 256 N CA 0.871 53.866 53.050 -0.092 0.000 0.858 256 N CB -0.036 38.372 38.487 -0.132 0.000 0.989 256 N HN 0.305 nan 8.380 nan 0.000 0.426 257 N N 0.879 119.557 118.700 -0.037 0.000 2.188 257 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 257 N C 1.547 177.069 175.510 0.020 0.000 1.018 257 N CA 0.842 53.883 53.050 -0.016 0.000 0.858 257 N CB -0.271 38.204 38.487 -0.021 0.000 0.989 257 N HN 0.219 nan 8.380 nan 0.000 0.426 258 A N 0.588 123.450 122.820 0.070 0.000 1.968 258 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 258 A C 2.071 179.797 177.584 0.236 0.000 1.169 258 A CA 0.671 52.811 52.037 0.172 0.000 0.638 258 A CB -0.342 18.787 19.000 0.216 0.000 0.812 258 A HN 0.082 nan 8.150 nan 0.000 0.446 259 L N -0.160 121.163 121.223 0.167 0.000 2.046 259 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 259 L C 2.300 179.255 176.870 0.142 0.000 1.077 259 L CA 1.895 56.844 54.840 0.182 0.000 0.747 259 L CB -1.002 41.102 42.059 0.074 0.000 0.896 259 L HN 0.303 nan 8.230 nan 0.000 0.432 260 E N -0.644 119.589 120.200 0.056 0.000 2.107 260 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 260 E C 2.205 178.792 176.600 -0.022 0.000 0.982 260 E CA 0.888 57.297 56.400 0.016 0.000 0.809 260 E CB -0.149 29.545 29.700 -0.011 0.000 0.756 260 E HN 0.374 nan 8.360 nan 0.000 0.459 261 K N -0.467 119.889 120.400 -0.075 0.000 2.062 261 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 261 K C 1.276 177.690 176.600 -0.311 0.000 1.051 261 K CA 1.348 57.489 56.287 -0.243 0.000 0.941 261 K CB -0.058 32.222 32.500 -0.367 0.000 0.719 261 K HN 0.239 nan 8.250 nan 0.000 0.440 262 H N -2.395 116.691 119.070 0.028 0.000 2.654 262 H HA 0.177 4.733 4.556 -0.000 0.000 0.264 262 H C -0.314 174.820 175.328 -0.322 0.000 0.954 262 H CA 0.173 56.159 56.048 -0.105 0.000 1.199 262 H CB 0.588 30.330 29.762 -0.033 0.000 1.446 262 H HN 0.010 nan 8.280 nan 0.000 0.516 263 F N 1.998 121.972 119.950 0.039 0.000 2.577 263 F HA 0.282 4.809 4.527 -0.000 0.000 0.342 263 F C -2.343 173.443 175.800 -0.022 0.000 1.479 263 F CA -2.634 55.346 58.000 -0.034 0.000 1.110 263 F CB 0.715 39.674 39.000 -0.068 0.000 1.306 263 F HN -0.085 nan 8.300 nan 0.000 0.554 264 P HA -0.009 nan 4.420 nan 0.000 0.267 264 P C -2.466 174.876 177.300 0.070 0.000 1.195 264 P CA -0.695 62.434 63.100 0.049 0.000 0.773 264 P CB -0.007 31.701 31.700 0.013 0.000 0.837 265 P HA 0.188 nan 4.420 nan 0.000 0.269 265 P C -0.484 176.854 177.300 0.063 0.000 1.215 265 P CA 0.683 63.820 63.100 0.061 0.000 0.780 265 P CB 0.430 32.156 31.700 0.042 0.000 0.898 266 D N 1.249 121.694 120.400 0.075 0.000 2.734 266 D HA 0.030 4.670 4.640 -0.000 0.000 0.224 266 D C 0.283 176.633 176.300 0.084 0.000 1.222 266 D CA -0.433 53.612 54.000 0.076 0.000 0.761 266 D CB 1.046 41.902 40.800 0.093 0.000 1.569 266 D HN 0.103 nan 8.370 nan 0.000 0.477 267 L N 2.105 123.371 121.223 0.072 0.000 2.465 267 L HA -0.003 4.336 4.340 -0.000 0.000 0.224 267 L C 2.042 178.963 176.870 0.085 0.000 1.145 267 L CA 0.583 55.465 54.840 0.070 0.000 0.834 267 L CB -0.085 42.006 42.059 0.053 0.000 0.944 267 L HN 0.223 nan 8.230 nan 0.000 0.451 268 K N 0.115 120.576 120.400 0.101 0.000 2.400 268 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 268 K C 0.325 177.046 176.600 0.201 0.000 1.033 268 K CA 0.116 56.474 56.287 0.118 0.000 1.021 268 K CB 0.265 32.832 32.500 0.112 0.000 0.808 268 K HN 0.125 nan 8.250 nan 0.000 0.505 269 L N 1.287 122.630 121.223 0.199 0.000 2.289 269 L HA 0.254 4.594 4.340 -0.000 0.000 0.285 269 L C -0.858 176.124 176.870 0.186 0.000 1.049 269 L CA 0.213 55.195 54.840 0.236 0.000 0.804 269 L CB 1.776 43.967 42.059 0.220 0.000 1.195 269 L HN -0.144 nan 8.230 nan 0.000 0.428 270 T N 6.439 121.105 114.554 0.187 0.000 2.791 270 T HA 0.519 4.868 4.350 -0.000 0.000 0.288 270 T C -0.203 174.542 174.700 0.074 0.000 0.999 270 T CA -0.357 61.826 62.100 0.137 0.000 0.952 270 T CB 0.629 69.594 68.868 0.163 0.000 0.938 270 T HN 0.328 nan 8.240 nan 0.000 0.444 271 I N 3.723 124.324 120.570 0.051 0.000 2.441 271 I HA 0.455 4.625 4.170 -0.000 0.000 0.287 271 I C 0.328 176.489 176.117 0.074 0.000 1.049 271 I CA -0.508 60.796 61.300 0.007 0.000 1.381 271 I CB 0.690 38.681 38.000 -0.015 0.000 1.409 271 I HN 0.300 nan 8.210 nan 0.000 0.523 272 V N 4.638 124.586 119.914 0.057 0.000 3.102 272 V HA 0.926 5.046 4.120 -0.000 0.000 0.312 272 V C -0.098 176.083 176.094 0.145 0.000 1.135 272 V CA -0.536 61.847 62.300 0.138 0.000 1.022 272 V CB 2.392 34.202 31.823 -0.022 0.000 1.056 272 V HN 1.002 nan 8.190 nan 0.000 0.436 273 A N 1.768 124.743 122.820 0.258 0.000 2.569 273 A HA 0.873 5.193 4.320 -0.000 0.000 0.290 273 A C -0.941 176.796 177.584 0.255 0.000 1.136 273 A CA -0.568 51.647 52.037 0.295 0.000 0.710 273 A CB 1.702 21.044 19.000 0.571 0.000 1.303 273 A HN 0.785 nan 8.150 nan 0.000 0.413 274 E N 1.348 121.710 120.200 0.270 0.000 3.588 274 E HA 0.242 4.592 4.350 -0.000 0.000 0.213 274 E C -2.645 174.114 176.600 0.264 0.000 1.168 274 E CA -1.590 54.933 56.400 0.205 0.000 1.254 274 E CB 0.829 30.596 29.700 0.112 0.000 1.302 274 E HN 0.431 nan 8.360 nan 0.000 0.429 275 P HA 0.054 nan 4.420 nan 0.000 0.276 275 P C 0.198 177.693 177.300 0.325 0.000 1.235 275 P CA 0.200 63.545 63.100 0.408 0.000 0.772 275 P CB 2.077 33.916 31.700 0.231 0.000 0.871 276 G N 4.386 113.361 108.800 0.292 0.000 2.621 276 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.209 276 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.209 276 G C 1.321 176.395 174.900 0.289 0.000 1.379 276 G CA -0.165 45.025 45.100 0.150 0.000 0.766 276 G HN 0.497 nan 8.290 nan 0.000 0.599 277 R N -0.617 120.040 120.500 0.262 0.000 2.152 277 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 277 R C 2.170 178.593 176.300 0.205 0.000 1.117 277 R CA 1.477 57.700 56.100 0.205 0.000 0.981 277 R CB -1.053 29.396 30.300 0.248 0.000 0.870 277 R HN 0.378 nan 8.270 nan 0.000 0.451 278 Y N 1.409 121.810 120.300 0.168 0.000 2.062 278 Y HA -0.366 4.183 4.550 -0.000 0.000 0.276 278 Y C 1.664 177.518 175.900 -0.075 0.000 1.189 278 Y CA 1.954 60.061 58.100 0.011 0.000 1.130 278 Y CB -0.557 37.860 38.460 -0.070 0.000 0.959 278 Y HN 0.047 nan 8.280 nan 0.000 0.499 279 Y N -1.426 118.915 120.300 0.069 0.000 2.395 279 Y HA -0.053 4.496 4.550 -0.000 0.000 0.293 279 Y C 2.215 178.055 175.900 -0.099 0.000 1.123 279 Y CA 1.152 59.211 58.100 -0.068 0.000 1.227 279 Y CB 0.259 38.727 38.460 0.014 0.000 1.012 279 Y HN 0.174 nan 8.280 nan 0.000 0.552 280 V N -5.172 114.811 119.914 0.116 0.000 3.548 280 V HA 0.443 4.563 4.120 -0.000 0.000 0.279 280 V C 1.774 177.890 176.094 0.035 0.000 1.446 280 V CA 0.446 62.789 62.300 0.072 0.000 1.023 280 V CB -0.266 31.567 31.823 0.017 0.000 0.820 280 V HN 0.097 nan 8.190 nan 0.000 0.438 281 A N 2.603 125.433 122.820 0.017 0.000 1.865 281 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 281 A C 2.399 180.021 177.584 0.064 0.000 1.191 281 A CA 2.878 54.930 52.037 0.025 0.000 0.623 281 A CB -1.025 18.003 19.000 0.047 0.000 0.826 281 A HN 1.063 nan 8.150 nan 0.000 0.444 282 S N -0.632 115.098 115.700 0.050 0.000 2.562 282 S HA 0.378 4.848 4.470 -0.000 0.000 0.221 282 S C 1.702 176.363 174.600 0.103 0.000 0.975 282 S CA 0.758 58.998 58.200 0.067 0.000 0.918 282 S CB -0.146 63.068 63.200 0.025 0.000 0.772 282 S HN 0.826 nan 8.310 nan 0.000 0.531 283 A N 0.472 123.382 122.820 0.149 0.000 2.119 283 A HA 0.380 4.700 4.320 -0.000 0.000 0.217 283 A C 0.220 177.918 177.584 0.190 0.000 1.153 283 A CA 0.354 52.491 52.037 0.167 0.000 0.692 283 A CB -0.361 18.774 19.000 0.225 0.000 0.799 283 A HN 0.474 nan 8.150 nan 0.000 0.458 284 F N -0.581 119.382 119.950 0.023 0.000 2.458 284 F HA 0.512 5.039 4.527 -0.000 0.000 0.336 284 F C 0.222 176.113 175.800 0.152 0.000 1.114 284 F CA -0.550 57.485 58.000 0.059 0.000 0.987 284 F CB 2.069 41.026 39.000 -0.071 0.000 1.130 284 F HN -0.265 nan 8.300 nan 0.000 0.458 285 T N 4.665 119.417 114.554 0.330 0.000 2.824 285 T HA 0.554 4.903 4.350 -0.000 0.000 0.282 285 T C -1.250 173.582 174.700 0.220 0.000 0.993 285 T CA -0.481 61.758 62.100 0.233 0.000 0.967 285 T CB 1.429 70.359 68.868 0.103 0.000 0.960 285 T HN 0.428 nan 8.240 nan 0.000 0.441 286 L N 3.356 124.651 121.223 0.121 0.000 2.309 286 L HA 0.875 5.215 4.340 -0.000 0.000 0.282 286 L C -0.512 176.258 176.870 -0.167 0.000 1.036 286 L CA -0.425 54.290 54.840 -0.209 0.000 0.806 286 L CB 0.913 42.740 42.059 -0.386 0.000 1.220 286 L HN 0.705 nan 8.230 nan 0.000 0.429 287 A N 4.899 127.454 122.820 -0.443 0.000 2.318 287 A HA 0.796 5.116 4.320 -0.000 0.000 0.324 287 A C -1.162 176.417 177.584 -0.008 0.000 1.170 287 A CA -0.518 51.340 52.037 -0.299 0.000 0.810 287 A CB 1.421 19.920 19.000 -0.836 0.000 1.198 287 A HN 0.620 nan 8.150 nan 0.000 0.484 288 V N 1.970 122.038 119.914 0.257 0.000 3.001 288 V HA 0.430 4.550 4.120 -0.000 0.000 0.314 288 V C -0.443 175.698 176.094 0.077 0.000 1.099 288 V CA -0.817 61.605 62.300 0.202 0.000 0.989 288 V CB 2.488 34.442 31.823 0.218 0.000 1.040 288 V HN 1.027 nan 8.190 nan 0.000 0.434 289 N N 0.976 119.556 118.700 -0.200 0.000 2.430 289 N HA 0.464 5.204 4.740 -0.000 0.000 0.292 289 N C -0.770 174.577 175.510 -0.272 0.000 1.051 289 N CA -0.377 52.331 53.050 -0.569 0.000 0.917 289 N CB 1.926 39.958 38.487 -0.758 0.000 1.164 289 N HN 0.560 nan 8.380 nan 0.000 0.484 290 V N 6.118 125.881 119.914 -0.251 0.000 2.415 290 V HA 0.192 4.312 4.120 -0.000 0.000 0.267 290 V C 1.067 177.111 176.094 -0.083 0.000 1.042 290 V CA 0.027 62.265 62.300 -0.103 0.000 1.000 290 V CB -0.540 31.235 31.823 -0.079 0.000 1.015 290 V HN 0.757 nan 8.190 nan 0.000 0.478 291 I N 4.283 124.845 120.570 -0.012 0.000 3.228 291 I HA 0.686 4.856 4.170 -0.000 0.000 0.279 291 I C 0.778 176.913 176.117 0.030 0.000 1.221 291 I CA 0.710 62.003 61.300 -0.010 0.000 1.458 291 I CB 0.027 38.019 38.000 -0.013 0.000 1.105 291 I HN 0.737 nan 8.210 nan 0.000 0.445 292 A N 1.032 123.924 122.820 0.119 0.000 2.606 292 A HA 0.748 5.068 4.320 -0.000 0.000 0.293 292 A C -1.255 176.491 177.584 0.269 0.000 1.082 292 A CA -0.683 51.414 52.037 0.099 0.000 0.685 292 A CB 1.753 20.696 19.000 -0.095 0.000 1.284 292 A HN 0.161 nan 8.150 nan 0.000 0.408 293 K N 1.083 121.602 120.400 0.197 0.000 2.525 293 K HA 0.503 4.822 4.320 -0.000 0.000 0.254 293 K C -1.673 175.010 176.600 0.139 0.000 0.934 293 K CA -0.412 56.007 56.287 0.220 0.000 0.802 293 K CB 1.750 34.366 32.500 0.193 0.000 1.295 293 K HN 0.718 nan 8.250 nan 0.000 0.433 294 K N 2.345 122.820 120.400 0.125 0.000 2.324 294 K HA 0.421 4.741 4.320 -0.000 0.000 0.253 294 K C -0.924 175.741 176.600 0.109 0.000 0.932 294 K CA -0.960 55.384 56.287 0.094 0.000 0.799 294 K CB 2.374 34.930 32.500 0.093 0.000 1.154 294 K HN 0.251 nan 8.250 nan 0.000 0.425 295 V N 1.891 121.859 119.914 0.090 0.000 2.394 295 V HA 0.344 4.464 4.120 -0.000 0.000 0.282 295 V C 0.263 176.293 176.094 -0.107 0.000 1.031 295 V CA -0.699 61.616 62.300 0.025 0.000 0.881 295 V CB 1.212 33.085 31.823 0.083 0.000 0.982 295 V HN 0.934 nan 8.190 nan 0.000 0.451 296 T N 3.959 118.379 114.554 -0.224 0.000 2.885 296 T HA 0.696 5.046 4.350 -0.000 0.000 0.285 296 T C -2.517 172.071 174.700 -0.187 0.000 1.019 296 T CA -1.982 60.022 62.100 -0.160 0.000 1.010 296 T CB 2.500 71.301 68.868 -0.112 0.000 1.022 296 T HN 0.512 nan 8.240 nan 0.000 0.466 312 Q N 1.337 121.129 119.800 -0.014 0.000 2.485 312 Q HA 0.275 4.615 4.340 -0.000 0.000 0.348 312 Q C -0.170 175.693 176.000 -0.228 0.000 1.097 312 Q CA 1.403 57.106 55.803 -0.166 0.000 1.079 312 Q CB 0.145 28.785 28.738 -0.164 0.000 1.108 312 Q HN 0.413 nan 8.270 nan 0.000 0.400 313 S N 2.832 118.254 115.700 -0.463 0.000 2.599 313 S HA 0.777 5.247 4.470 -0.000 0.000 0.287 313 S C -1.472 172.683 174.600 -0.742 0.000 1.105 313 S CA -0.614 57.350 58.200 -0.394 0.000 0.899 313 S CB 0.784 63.865 63.200 -0.198 0.000 1.100 313 S HN 0.526 nan 8.310 nan 0.000 0.482 314 F N 1.314 121.179 119.950 -0.142 0.000 2.556 314 F HA 0.557 5.084 4.527 -0.000 0.000 0.314 314 F C -0.223 175.344 175.800 -0.388 0.000 1.106 314 F CA -0.788 57.022 58.000 -0.316 0.000 0.911 314 F CB 1.694 40.418 39.000 -0.460 0.000 1.190 314 F HN 0.212 nan 8.300 nan 0.000 0.448 315 M N 3.970 123.465 119.600 -0.174 0.000 2.114 315 M HA 0.424 4.904 4.480 -0.000 0.000 0.332 315 M C -1.573 174.578 176.300 -0.248 0.000 1.014 315 M CA -0.445 54.778 55.300 -0.130 0.000 0.956 315 M CB 1.293 33.909 32.600 0.026 0.000 1.551 315 M HN 0.485 nan 8.290 nan 0.000 0.427 316 Y N 1.496 121.855 120.300 0.099 0.000 2.387 316 Y HA 0.539 5.089 4.550 -0.000 0.000 0.336 316 Y C -0.946 174.901 175.900 -0.088 0.000 1.067 316 Y CA -0.783 57.360 58.100 0.071 0.000 1.114 316 Y CB 1.399 39.894 38.460 0.058 0.000 1.208 316 Y HN 0.431 nan 8.280 nan 0.000 0.458 317 Y N 1.767 122.228 120.300 0.268 0.000 2.341 317 Y HA 0.565 5.115 4.550 -0.000 0.000 0.338 317 Y C -0.100 175.853 175.900 0.088 0.000 0.965 317 Y CA -1.205 56.996 58.100 0.168 0.000 1.108 317 Y CB 1.483 39.983 38.460 0.067 0.000 1.180 317 Y HN 0.387 nan 8.280 nan 0.000 0.458 318 V N -0.373 119.625 119.914 0.141 0.000 3.113 318 V HA 0.593 4.713 4.120 -0.000 0.000 0.316 318 V C -0.259 175.834 176.094 -0.001 0.000 1.125 318 V CA -1.205 61.127 62.300 0.053 0.000 1.026 318 V CB 2.219 34.074 31.823 0.053 0.000 1.080 318 V HN 0.765 nan 8.190 nan 0.000 0.444 319 N N -0.041 118.640 118.700 -0.032 0.000 2.451 319 N HA 0.347 5.087 4.740 -0.000 0.000 0.264 319 N C -0.714 174.772 175.510 -0.039 0.000 1.167 319 N CA -0.116 52.880 53.050 -0.090 0.000 0.898 319 N CB 0.002 38.452 38.487 -0.062 0.000 1.176 319 N HN 0.840 nan 8.380 nan 0.000 0.507 320 D N -1.521 118.890 120.400 0.018 0.000 2.736 320 D HA 0.709 5.349 4.640 -0.000 0.000 0.223 320 D C -0.495 175.912 176.300 0.177 0.000 1.231 320 D CA -0.386 53.680 54.000 0.109 0.000 0.818 320 D CB 2.102 42.984 40.800 0.137 0.000 1.587 320 D HN 0.216 nan 8.370 nan 0.000 0.463 321 G N -0.255 108.701 108.800 0.260 0.000 2.793 321 G HA2 0.306 4.266 3.960 -0.000 0.000 0.248 321 G HA3 0.306 4.266 3.960 -0.000 0.000 0.248 321 G C 0.702 175.780 174.900 0.296 0.000 1.198 321 G CA 0.048 45.277 45.100 0.216 0.000 0.865 321 G HN 0.741 nan 8.290 nan 0.000 0.534 322 V N -1.747 118.268 119.914 0.169 0.000 2.970 322 V HA 0.065 4.185 4.120 -0.000 0.000 0.260 322 V C 1.863 177.958 176.094 0.001 0.000 1.100 322 V CA 1.623 63.963 62.300 0.066 0.000 1.122 322 V CB -1.127 30.640 31.823 -0.094 0.000 0.721 322 V HN 0.537 nan 8.190 nan 0.000 0.483 323 Y N 1.701 122.103 120.300 0.169 0.000 2.544 323 Y HA 0.476 5.025 4.550 -0.000 0.000 0.286 323 Y C 2.189 178.208 175.900 0.198 0.000 1.141 323 Y CA 0.695 58.906 58.100 0.184 0.000 1.299 323 Y CB -0.073 38.542 38.460 0.258 0.000 1.030 323 Y HN 0.410 nan 8.280 nan 0.000 0.543 324 G N -1.275 107.721 108.800 0.327 0.000 3.198 324 G HA2 0.022 3.982 3.960 -0.000 0.000 0.203 324 G HA3 0.022 3.982 3.960 -0.000 0.000 0.203 324 G C 1.282 176.275 174.900 0.154 0.000 1.950 324 G CA 0.249 45.493 45.100 0.241 0.000 0.798 324 G HN 0.080 nan 8.290 nan 0.000 0.720 325 S N 0.292 116.039 115.700 0.078 0.000 2.461 325 S HA 0.093 4.563 4.470 -0.000 0.000 0.228 325 S C 1.473 175.928 174.600 -0.242 0.000 1.005 325 S CA 0.556 58.710 58.200 -0.078 0.000 0.942 325 S CB -0.222 62.849 63.200 -0.216 0.000 0.776 325 S HN 0.305 nan 8.310 nan 0.000 0.514 326 F N 2.740 122.685 119.950 -0.007 0.000 2.731 326 F HA 0.151 4.678 4.527 -0.000 0.000 0.304 326 F C 1.642 177.438 175.800 -0.007 0.000 1.133 326 F CA -0.387 57.586 58.000 -0.046 0.000 1.380 326 F CB -1.004 37.917 39.000 -0.130 0.000 1.079 326 F HN 0.268 nan 8.300 nan 0.000 0.550 327 N N 0.313 119.101 118.700 0.148 0.000 2.322 327 N HA -0.272 4.468 4.740 -0.000 0.000 0.189 327 N C 1.749 177.377 175.510 0.196 0.000 1.012 327 N CA 1.577 54.730 53.050 0.172 0.000 0.880 327 N CB -0.960 37.653 38.487 0.209 0.000 0.967 327 N HN 0.418 nan 8.380 nan 0.000 0.439 328 C N -0.908 118.468 119.300 0.127 0.000 2.422 328 C HA 0.092 4.552 4.460 -0.000 0.000 0.279 328 C C 2.411 177.449 174.990 0.081 0.000 1.305 328 C CA -0.174 58.907 59.018 0.105 0.000 1.757 328 C CB -1.580 26.210 27.740 0.083 0.000 1.962 328 C HN 0.515 nan 8.230 nan 0.000 0.499 329 I N 0.769 121.393 120.570 0.090 0.000 2.208 329 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 329 I C 2.542 178.650 176.117 -0.016 0.000 1.097 329 I CA 1.406 62.735 61.300 0.049 0.000 1.363 329 I CB -0.296 37.728 38.000 0.041 0.000 1.051 329 I HN 0.283 nan 8.210 nan 0.000 0.413 330 L N -1.256 119.928 121.223 -0.065 0.000 2.253 330 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 330 L C 2.178 178.890 176.870 -0.263 0.000 1.078 330 L CA 1.681 56.407 54.840 -0.191 0.000 0.805 330 L CB -1.383 40.481 42.059 -0.324 0.000 0.963 330 L HN 0.216 nan 8.230 nan 0.000 0.459 331 Y N -0.843 119.361 120.300 -0.160 0.000 2.510 331 Y HA -0.022 4.528 4.550 -0.000 0.000 0.273 331 Y C 1.577 177.268 175.900 -0.347 0.000 1.119 331 Y CA 0.618 58.591 58.100 -0.211 0.000 1.286 331 Y CB 0.361 38.739 38.460 -0.137 0.000 1.061 331 Y HN 0.146 nan 8.280 nan 0.000 0.542 332 D N -1.913 118.375 120.400 -0.186 0.000 2.540 332 D HA 0.058 4.698 4.640 -0.000 0.000 0.229 332 D C -0.377 175.809 176.300 -0.190 0.000 1.250 332 D CA 0.119 53.983 54.000 -0.226 0.000 0.817 332 D CB -0.095 40.673 40.800 -0.053 0.000 1.060 332 D HN 0.165 nan 8.370 nan 0.000 0.508 333 H N -0.912 118.173 119.070 0.025 0.000 2.713 333 H HA -0.180 4.376 4.556 -0.000 0.000 0.311 333 H C 0.143 175.496 175.328 0.042 0.000 1.175 333 H CA 0.840 56.899 56.048 0.019 0.000 1.143 333 H CB -2.310 27.458 29.762 0.010 0.000 1.434 333 H HN 0.290 nan 8.280 nan 0.000 0.418 334 A N 0.762 123.650 122.820 0.113 0.000 2.371 334 A HA 0.552 4.872 4.320 -0.000 0.000 0.257 334 A C 0.923 178.577 177.584 0.116 0.000 1.089 334 A CA 0.008 52.117 52.037 0.120 0.000 0.794 334 A CB 0.898 19.968 19.000 0.118 0.000 1.029 334 A HN 0.472 nan 8.150 nan 0.000 0.488 335 V N 1.258 121.242 119.914 0.117 0.000 2.448 335 V HA 0.751 4.871 4.120 -0.000 0.000 0.295 335 V C -0.015 176.156 176.094 0.128 0.000 1.025 335 V CA -0.654 61.709 62.300 0.105 0.000 0.859 335 V CB 0.497 32.375 31.823 0.091 0.000 0.988 335 V HN 1.218 nan 8.190 nan 0.000 0.431 336 V N 2.126 122.124 119.914 0.141 0.000 2.919 336 V HA 0.846 4.966 4.120 -0.000 0.000 0.316 336 V C -0.474 175.716 176.094 0.160 0.000 1.077 336 V CA -0.898 61.540 62.300 0.230 0.000 0.977 336 V CB 2.242 34.289 31.823 0.374 0.000 1.039 336 V HN 0.940 nan 8.190 nan 0.000 0.441 337 R N 2.304 122.890 120.500 0.143 0.000 2.502 337 R HA 0.555 4.895 4.340 -0.000 0.000 0.300 337 R C -3.086 172.960 176.300 -0.425 0.000 0.984 337 R CA -1.958 54.015 56.100 -0.211 0.000 0.882 337 R CB 2.132 32.378 30.300 -0.091 0.000 1.180 337 R HN 0.619 nan 8.270 nan 0.000 0.444 338 P HA 0.262 nan 4.420 nan 0.000 0.281 338 P C -0.687 176.294 177.300 -0.532 0.000 1.252 338 P CA -0.584 61.972 63.100 -0.905 0.000 0.778 338 P CB 0.877 32.248 31.700 -0.548 0.000 0.895 339 L N 6.715 127.643 121.223 -0.490 0.000 2.319 339 L HA 0.457 4.796 4.340 -0.000 0.000 0.281 339 L C -2.248 174.521 176.870 -0.169 0.000 1.005 339 L CA -2.094 52.612 54.840 -0.223 0.000 0.828 339 L CB 1.407 43.368 42.059 -0.163 0.000 1.227 339 L HN 0.201 nan 8.230 nan 0.000 0.415 340 P HA 0.048 nan 4.420 nan 0.000 0.265 340 P C -0.083 177.200 177.300 -0.029 0.000 1.193 340 P CA -0.338 62.727 63.100 -0.059 0.000 0.765 340 P CB 0.647 32.328 31.700 -0.032 0.000 0.823 341 Q N 3.410 123.216 119.800 0.009 0.000 2.230 341 Q HA -0.099 4.240 4.340 -0.000 0.000 0.202 341 Q C 0.386 176.394 176.000 0.013 0.000 0.963 341 Q CA 1.306 57.116 55.803 0.012 0.000 0.866 341 Q CB -0.518 28.234 28.738 0.023 0.000 0.931 341 Q HN 0.304 nan 8.270 nan 0.000 0.452 342 R N 2.353 122.868 120.500 0.025 0.000 2.473 342 R HA 0.012 4.351 4.340 -0.000 0.000 0.315 342 R C -0.297 176.011 176.300 0.013 0.000 0.972 342 R CA 0.064 56.176 56.100 0.021 0.000 1.047 342 R CB 0.025 30.338 30.300 0.022 0.000 0.932 342 R HN 0.346 nan 8.270 nan 0.000 0.411 343 E N 5.557 125.764 120.200 0.012 0.000 2.652 343 E HA -0.042 4.308 4.350 -0.000 0.000 0.255 343 E C -2.007 174.602 176.600 0.015 0.000 0.952 343 E CA -1.016 55.391 56.400 0.011 0.000 0.947 343 E CB 0.322 30.028 29.700 0.009 0.000 0.912 343 E HN 0.206 nan 8.360 nan 0.000 0.489 344 P HA 0.065 nan 4.420 nan 0.000 0.263 344 P C -0.945 176.365 177.300 0.016 0.000 1.195 344 P CA 0.094 63.205 63.100 0.019 0.000 0.762 344 P CB 0.377 32.088 31.700 0.019 0.000 0.799 345 I N 5.984 126.565 120.570 0.019 0.000 2.569 345 I HA 0.413 4.583 4.170 -0.000 0.000 0.296 345 I C -2.318 173.808 176.117 0.015 0.000 1.028 345 I CA -3.187 58.123 61.300 0.017 0.000 1.082 345 I CB 1.587 39.599 38.000 0.020 0.000 1.264 345 I HN 0.195 nan 8.210 nan 0.000 0.429 346 P HA 0.153 nan 4.420 nan 0.000 0.261 346 P C -0.152 177.153 177.300 0.008 0.000 1.173 346 P CA 0.742 63.847 63.100 0.008 0.000 0.760 346 P CB 0.276 31.981 31.700 0.008 0.000 0.783 347 N N -0.934 117.767 118.700 0.002 0.000 2.955 347 N HA -0.112 4.628 4.740 -0.000 0.000 0.199 347 N C 0.130 175.636 175.510 -0.007 0.000 0.939 347 N CA 0.834 53.883 53.050 -0.003 0.000 1.028 347 N CB -1.134 37.354 38.487 0.003 0.000 1.000 347 N HN 0.657 nan 8.380 nan 0.000 0.577 348 E N 2.811 123.012 120.200 0.002 0.000 2.708 348 E HA -0.113 4.237 4.350 -0.000 0.000 0.260 348 E C 0.325 176.910 176.600 -0.025 0.000 0.937 348 E CA 0.633 57.038 56.400 0.008 0.000 0.953 348 E CB 0.604 30.319 29.700 0.026 0.000 0.915 348 E HN 0.047 nan 8.360 nan 0.000 0.487 349 K N 2.739 123.116 120.400 -0.038 0.000 2.355 349 K HA 0.209 4.529 4.320 -0.000 0.000 0.270 349 K C -0.508 175.966 176.600 -0.209 0.000 1.003 349 K CA -0.623 55.564 56.287 -0.167 0.000 0.957 349 K CB 0.347 32.713 32.500 -0.223 0.000 0.939 349 K HN 0.470 nan 8.250 nan 0.000 0.482 350 L N 3.783 124.822 121.223 -0.307 0.000 2.386 350 L HA 0.405 4.745 4.340 -0.000 0.000 0.271 350 L C -1.301 175.498 176.870 -0.117 0.000 0.993 350 L CA -0.522 54.262 54.840 -0.093 0.000 0.819 350 L CB 1.320 43.386 42.059 0.012 0.000 1.294 350 L HN 0.490 nan 8.230 nan 0.000 0.414 351 Y N 3.210 123.718 120.300 0.347 0.000 2.425 351 Y HA 0.493 5.042 4.550 -0.000 0.000 0.344 351 Y C -2.064 173.929 175.900 0.155 0.000 0.969 351 Y CA -2.538 55.751 58.100 0.314 0.000 1.052 351 Y CB 1.663 40.347 38.460 0.373 0.000 1.215 351 Y HN 0.441 nan 8.280 nan 0.000 0.451 352 P HA 0.027 nan 4.420 nan 0.000 0.258 352 P C -0.840 176.430 177.300 -0.049 0.000 1.187 352 P CA 0.446 63.377 63.100 -0.282 0.000 0.767 352 P CB 0.585 32.194 31.700 -0.151 0.000 0.770 353 S N 1.704 117.381 115.700 -0.040 0.000 2.599 353 S HA 0.667 5.137 4.470 -0.000 0.000 0.287 353 S C -0.397 174.218 174.600 0.026 0.000 1.105 353 S CA -0.726 57.515 58.200 0.069 0.000 0.899 353 S CB 1.650 65.005 63.200 0.259 0.000 1.100 353 S HN 0.512 nan 8.310 nan 0.000 0.482 354 S N 0.020 115.730 115.700 0.017 0.000 2.532 354 S HA 0.807 5.277 4.470 -0.000 0.000 0.301 354 S C -0.554 173.978 174.600 -0.113 0.000 1.083 354 S CA -0.856 57.282 58.200 -0.104 0.000 1.025 354 S CB 1.491 64.613 63.200 -0.131 0.000 1.056 354 S HN 1.070 nan 8.310 nan 0.000 0.494 355 V N 2.002 121.743 119.914 -0.288 0.000 2.604 355 V HA 0.849 4.969 4.120 -0.000 0.000 0.305 355 V C -2.014 173.800 176.094 -0.466 0.000 1.043 355 V CA -0.713 61.469 62.300 -0.197 0.000 0.888 355 V CB 0.928 32.754 31.823 0.005 0.000 0.995 355 V HN 0.975 nan 8.190 nan 0.000 0.429 356 W N 3.068 124.195 121.300 -0.288 0.000 2.781 356 W HA 0.829 5.489 4.660 -0.000 0.000 0.345 356 W C 0.653 177.075 176.519 -0.162 0.000 1.085 356 W CA -0.202 56.980 57.345 -0.272 0.000 1.198 356 W CB 1.947 31.140 29.460 -0.444 0.000 1.423 356 W HN 0.953 nan 8.180 nan 0.000 0.532 357 G N 1.385 110.272 108.800 0.145 0.000 2.580 357 G HA2 0.363 4.323 3.960 -0.000 0.000 0.278 357 G HA3 0.363 4.323 3.960 -0.000 0.000 0.278 357 G C -1.764 173.222 174.900 0.144 0.000 1.212 357 G CA -0.988 44.170 45.100 0.097 0.000 0.939 357 G HN 0.315 nan 8.290 nan 0.000 0.513 358 P HA 0.062 nan 4.420 nan 0.000 0.236 358 P C 0.881 178.131 177.300 -0.083 0.000 1.177 358 P CA 0.454 63.424 63.100 -0.217 0.000 0.773 358 P CB 0.247 31.425 31.700 -0.869 0.000 0.878 359 T N 0.465 115.097 114.554 0.130 0.000 2.828 359 T HA 0.087 4.437 4.350 -0.000 0.000 0.290 359 T C 1.646 176.503 174.700 0.262 0.000 1.019 359 T CA -0.161 62.132 62.100 0.322 0.000 1.031 359 T CB 0.477 69.599 68.868 0.423 0.000 1.001 359 T HN 0.187 nan 8.240 nan 0.000 0.531 360 C N 0.176 119.609 119.300 0.222 0.000 2.410 360 C HA -0.011 4.449 4.460 -0.000 0.000 0.281 360 C C 1.110 176.223 174.990 0.205 0.000 1.318 360 C CA -0.393 58.724 59.018 0.164 0.000 1.776 360 C CB -1.041 26.767 27.740 0.113 0.000 1.942 360 C HN 0.745 nan 8.230 nan 0.000 0.508 361 D N 1.385 121.969 120.400 0.307 0.000 2.401 361 D HA 0.281 4.921 4.640 -0.000 0.000 0.254 361 D C 1.423 177.880 176.300 0.263 0.000 1.192 361 D CA 0.852 55.036 54.000 0.307 0.000 0.885 361 D CB 1.228 42.295 40.800 0.446 0.000 1.147 361 D HN 0.380 nan 8.370 nan 0.000 0.478 362 G N 3.234 112.154 108.800 0.200 0.000 2.498 362 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 362 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 362 G C 1.204 176.277 174.900 0.288 0.000 1.119 362 G CA 0.193 45.414 45.100 0.203 0.000 0.766 362 G HN 0.478 nan 8.290 nan 0.000 0.552 363 L N 0.410 121.765 121.223 0.220 0.000 2.592 363 L HA 0.257 4.597 4.340 -0.000 0.000 0.227 363 L C 0.556 177.506 176.870 0.133 0.000 1.127 363 L CA -0.208 54.723 54.840 0.153 0.000 0.884 363 L CB 0.373 42.474 42.059 0.069 0.000 1.065 363 L HN 0.027 nan 8.230 nan 0.000 0.457 364 D N 1.205 121.748 120.400 0.238 0.000 2.508 364 D HA 0.080 4.719 4.640 -0.000 0.000 0.224 364 D C -0.142 176.286 176.300 0.213 0.000 1.171 364 D CA 0.232 54.362 54.000 0.216 0.000 1.006 364 D CB 0.066 41.078 40.800 0.354 0.000 1.073 364 D HN 0.253 nan 8.370 nan 0.000 0.513 365 Q N 2.940 122.724 119.800 -0.027 0.000 2.331 365 Q HA 0.384 4.724 4.340 -0.000 0.000 0.272 365 Q C -0.165 175.597 176.000 -0.397 0.000 1.062 365 Q CA -0.671 54.915 55.803 -0.363 0.000 0.806 365 Q CB 1.607 29.900 28.738 -0.741 0.000 1.312 365 Q HN 0.349 nan 8.270 nan 0.000 0.431 366 I N 2.047 122.317 120.570 -0.500 0.000 3.172 366 I HA 0.189 4.358 4.170 -0.000 0.000 0.278 366 I C -0.237 175.650 176.117 -0.384 0.000 1.174 366 I CA 0.274 61.261 61.300 -0.521 0.000 1.445 366 I CB 1.423 38.923 38.000 -0.834 0.000 1.175 366 I HN 0.312 nan 8.210 nan 0.000 0.447 367 V N 0.864 120.544 119.914 -0.389 0.000 2.623 367 V HA 0.209 4.328 4.120 -0.000 0.000 0.304 367 V C 0.488 176.400 176.094 -0.303 0.000 1.054 367 V CA -0.558 61.591 62.300 -0.252 0.000 0.882 367 V CB 2.411 34.135 31.823 -0.164 0.000 1.002 367 V HN 0.074 nan 8.190 nan 0.000 0.424 368 E N 3.104 123.177 120.200 -0.212 0.000 2.127 368 E HA 0.202 4.552 4.350 -0.000 0.000 0.191 368 E C 0.618 177.142 176.600 -0.126 0.000 0.964 368 E CA 0.425 56.693 56.400 -0.220 0.000 0.832 368 E CB 0.542 30.143 29.700 -0.163 0.000 0.790 368 E HN 0.470 nan 8.360 nan 0.000 0.465 369 R N -0.153 120.313 120.500 -0.057 0.000 2.569 369 R HA 0.199 4.539 4.340 -0.000 0.000 0.293 369 R C -1.931 174.342 176.300 -0.045 0.000 1.186 369 R CA -0.333 55.719 56.100 -0.080 0.000 0.956 369 R CB 0.923 31.165 30.300 -0.096 0.000 1.196 369 R HN -0.061 nan 8.270 nan 0.000 0.444 370 Y N 2.044 122.221 120.300 -0.205 0.000 2.499 370 Y HA 0.367 4.917 4.550 -0.000 0.000 0.347 370 Y C -1.238 174.529 175.900 -0.222 0.000 0.987 370 Y CA -0.893 57.120 58.100 -0.144 0.000 1.044 370 Y CB 1.463 39.904 38.460 -0.032 0.000 1.245 370 Y HN 0.418 nan 8.280 nan 0.000 0.461 371 Y N 5.742 125.826 120.300 -0.360 0.000 2.404 371 Y HA 0.485 5.035 4.550 -0.000 0.000 0.344 371 Y C -0.469 175.458 175.900 0.045 0.000 0.995 371 Y CA 0.022 58.056 58.100 -0.110 0.000 1.201 371 Y CB 0.486 38.839 38.460 -0.178 0.000 1.151 371 Y HN 0.317 nan 8.280 nan 0.000 0.517 372 L N 6.329 127.730 121.223 0.297 0.000 2.354 372 L HA 0.549 4.888 4.340 -0.000 0.000 0.264 372 L C -2.285 174.768 176.870 0.306 0.000 1.008 372 L CA -2.435 52.581 54.840 0.293 0.000 0.819 372 L CB 2.804 45.050 42.059 0.311 0.000 1.339 372 L HN 0.371 nan 8.230 nan 0.000 0.420 373 P HA -0.011 nan 4.420 nan 0.000 0.271 373 P C -1.002 176.477 177.300 0.298 0.000 1.244 373 P CA -0.253 62.983 63.100 0.227 0.000 0.793 373 P CB 0.609 32.380 31.700 0.118 0.000 0.984 374 E N 0.951 121.335 120.200 0.307 0.000 2.354 374 E HA 0.261 4.611 4.350 -0.000 0.000 0.269 374 E C -0.497 176.055 176.600 -0.079 0.000 1.036 374 E CA -0.327 56.068 56.400 -0.008 0.000 0.876 374 E CB 0.292 29.878 29.700 -0.190 0.000 1.009 374 E HN 0.218 nan 8.360 nan 0.000 0.416 375 M N 2.174 121.689 119.600 -0.142 0.000 2.727 375 M HA 0.371 4.851 4.480 -0.000 0.000 0.300 375 M C -0.637 175.586 176.300 -0.127 0.000 1.246 375 M CA -1.002 54.174 55.300 -0.206 0.000 0.835 375 M CB 1.925 34.149 32.600 -0.626 0.000 1.755 375 M HN 0.549 nan 8.290 nan 0.000 0.473 376 Q N 0.689 120.422 119.800 -0.111 0.000 2.387 376 Q HA 0.533 4.873 4.340 -0.000 0.000 0.273 376 Q C -0.966 175.002 176.000 -0.053 0.000 1.089 376 Q CA -0.861 54.910 55.803 -0.054 0.000 0.824 376 Q CB 2.458 31.172 28.738 -0.041 0.000 1.367 376 Q HN 0.513 nan 8.270 nan 0.000 0.443 377 V N 1.454 121.358 119.914 -0.016 0.000 2.509 377 V HA 0.242 4.362 4.120 -0.000 0.000 0.297 377 V C 1.278 177.327 176.094 -0.075 0.000 1.014 377 V CA 2.143 64.425 62.300 -0.029 0.000 1.127 377 V CB 0.100 31.920 31.823 -0.006 0.000 0.925 377 V HN 1.063 nan 8.190 nan 0.000 0.480 378 G N 3.496 112.210 108.800 -0.143 0.000 2.184 378 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.206 378 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.206 378 G C 0.035 174.776 174.900 -0.266 0.000 0.995 378 G CA 0.030 45.004 45.100 -0.210 0.000 0.651 378 G HN 0.643 nan 8.290 nan 0.000 0.511 379 E N -1.123 118.958 120.200 -0.197 0.000 2.376 379 E HA 0.497 4.847 4.350 -0.000 0.000 0.254 379 E C -0.408 176.032 176.600 -0.268 0.000 1.213 379 E CA -0.402 55.917 56.400 -0.135 0.000 0.945 379 E CB 0.645 30.311 29.700 -0.058 0.000 1.057 379 E HN 0.318 nan 8.360 nan 0.000 0.479 380 W N 0.516 121.787 121.300 -0.049 0.000 2.632 380 W HA 0.441 5.101 4.660 -0.000 0.000 0.328 380 W C -0.825 175.642 176.519 -0.087 0.000 1.044 380 W CA -0.469 56.849 57.345 -0.045 0.000 1.225 380 W CB 0.919 30.367 29.460 -0.020 0.000 1.396 380 W HN 0.185 nan 8.180 nan 0.000 0.499 381 L N 3.905 125.219 121.223 0.151 0.000 2.346 381 L HA 0.613 4.953 4.340 -0.000 0.000 0.276 381 L C -0.429 176.440 176.870 -0.001 0.000 1.006 381 L CA -0.989 53.841 54.840 -0.017 0.000 0.817 381 L CB 1.131 43.127 42.059 -0.104 0.000 1.272 381 L HN 0.212 nan 8.230 nan 0.000 0.421 382 L N 2.286 123.410 121.223 -0.166 0.000 2.334 382 L HA 0.573 4.913 4.340 -0.000 0.000 0.276 382 L C -1.223 175.474 176.870 -0.288 0.000 1.014 382 L CA -0.440 54.340 54.840 -0.100 0.000 0.815 382 L CB 1.598 43.608 42.059 -0.081 0.000 1.268 382 L HN 0.325 nan 8.230 nan 0.000 0.428 383 F N 0.425 120.386 119.950 0.018 0.000 2.499 383 F HA 0.417 4.944 4.527 -0.000 0.000 0.333 383 F C 0.428 176.262 175.800 0.056 0.000 1.138 383 F CA -0.644 57.392 58.000 0.060 0.000 0.945 383 F CB 1.589 40.678 39.000 0.149 0.000 1.181 383 F HN 0.449 nan 8.300 nan 0.000 0.435 384 E N 1.132 121.437 120.200 0.176 0.000 2.322 384 E HA 0.205 4.555 4.350 -0.000 0.000 0.257 384 E C -0.789 175.910 176.600 0.166 0.000 1.155 384 E CA -0.646 55.841 56.400 0.145 0.000 0.936 384 E CB 0.455 30.207 29.700 0.086 0.000 1.130 384 E HN 0.478 nan 8.360 nan 0.000 0.465 385 D N 0.812 121.299 120.400 0.145 0.000 2.737 385 D HA -0.176 4.464 4.640 -0.000 0.000 0.238 385 D C -0.318 176.061 176.300 0.132 0.000 1.157 385 D CA 0.751 54.827 54.000 0.128 0.000 0.694 385 D CB -0.393 40.474 40.800 0.111 0.000 1.021 385 D HN 0.337 nan 8.370 nan 0.000 0.420 386 M N -0.903 118.791 119.600 0.157 0.000 2.705 386 M HA 0.235 4.714 4.480 -0.000 0.000 0.387 386 M C 1.672 177.978 176.300 0.010 0.000 1.204 386 M CA 0.079 55.457 55.300 0.130 0.000 0.905 386 M CB 0.921 33.654 32.600 0.221 0.000 1.394 386 M HN 0.140 nan 8.290 nan 0.000 0.515 387 G N 0.286 109.041 108.800 -0.075 0.000 2.887 387 G HA2 0.394 4.354 3.960 -0.000 0.000 0.211 387 G HA3 0.394 4.354 3.960 -0.000 0.000 0.211 387 G C 0.416 175.056 174.900 -0.433 0.000 1.152 387 G CA 0.141 44.958 45.100 -0.471 0.000 0.769 387 G HN 0.450 nan 8.290 nan 0.000 0.541 388 A N -0.138 122.551 122.820 -0.217 0.000 2.271 388 A HA 0.632 4.952 4.320 -0.000 0.000 0.317 388 A C -0.168 177.314 177.584 -0.171 0.000 1.245 388 A CA -0.768 51.122 52.037 -0.244 0.000 0.857 388 A CB -0.014 18.962 19.000 -0.040 0.000 1.175 388 A HN 0.707 nan 8.150 nan 0.000 0.512 389 Y N 1.232 121.468 120.300 -0.107 0.000 3.477 389 Y HA -0.332 4.218 4.550 -0.000 0.000 0.216 389 Y C 1.524 177.359 175.900 -0.108 0.000 1.296 389 Y CA 1.112 59.153 58.100 -0.099 0.000 1.535 389 Y CB -2.338 36.087 38.460 -0.059 0.000 1.482 389 Y HN 0.916 nan 8.280 nan 0.000 0.597 390 T N -5.297 109.194 114.554 -0.105 0.000 3.393 390 T HA 0.073 4.423 4.350 -0.000 0.000 0.231 390 T C 1.684 176.332 174.700 -0.087 0.000 0.983 390 T CA 0.599 62.646 62.100 -0.089 0.000 1.272 390 T CB -0.872 67.927 68.868 -0.114 0.000 1.214 390 T HN 0.403 nan 8.240 nan 0.000 0.368 391 V N 2.820 122.627 119.914 -0.179 0.000 2.324 391 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 391 V C 2.729 178.768 176.094 -0.092 0.000 1.060 391 V CA 2.063 64.288 62.300 -0.125 0.000 1.042 391 V CB -2.005 29.674 31.823 -0.241 0.000 0.650 391 V HN 0.585 nan 8.190 nan 0.000 0.450 392 V N -0.391 119.444 119.914 -0.131 0.000 2.867 392 V HA 0.173 4.293 4.120 -0.000 0.000 0.260 392 V C 2.159 178.203 176.094 -0.083 0.000 1.099 392 V CA 1.773 64.010 62.300 -0.105 0.000 1.122 392 V CB -1.474 30.275 31.823 -0.124 0.000 0.708 392 V HN 0.638 nan 8.190 nan 0.000 0.490 393 G N 0.876 109.629 108.800 -0.078 0.000 3.575 393 G HA2 0.245 4.205 3.960 -0.000 0.000 0.273 393 G HA3 0.245 4.205 3.960 -0.000 0.000 0.273 393 G C 0.553 175.434 174.900 -0.032 0.000 1.053 393 G CA 0.518 45.543 45.100 -0.124 0.000 0.803 393 G HN 0.661 nan 8.290 nan 0.000 0.528 394 T N -0.594 113.973 114.554 0.022 0.000 2.913 394 T HA 0.540 4.889 4.350 -0.000 0.000 0.297 394 T C 0.494 175.265 174.700 0.119 0.000 1.029 394 T CA 0.194 62.352 62.100 0.095 0.000 1.104 394 T CB 1.747 70.683 68.868 0.114 0.000 0.964 394 T HN 0.398 nan 8.240 nan 0.000 0.532 395 S N 0.952 116.768 115.700 0.193 0.000 2.715 395 S HA 0.591 5.061 4.470 -0.000 0.000 0.307 395 S C 0.438 175.177 174.600 0.231 0.000 1.119 395 S CA -0.364 57.961 58.200 0.209 0.000 0.937 395 S CB 1.513 64.878 63.200 0.275 0.000 1.150 395 S HN 1.121 nan 8.310 nan 0.000 0.521 396 S N 0.328 116.146 115.700 0.197 0.000 2.537 396 S HA 0.308 4.778 4.470 -0.000 0.000 0.246 396 S C -0.158 174.526 174.600 0.140 0.000 1.036 396 S CA -0.586 57.710 58.200 0.160 0.000 1.041 396 S CB -0.952 62.301 63.200 0.089 0.000 0.799 396 S HN 0.616 nan 8.310 nan 0.000 0.456 397 F N 3.627 123.602 119.950 0.041 0.000 2.579 397 F HA 0.036 4.563 4.527 -0.000 0.000 0.397 397 F C 1.158 176.903 175.800 -0.091 0.000 1.027 397 F CA 0.751 58.694 58.000 -0.095 0.000 1.217 397 F CB -0.690 38.091 39.000 -0.365 0.000 0.986 397 F HN 0.652 nan 8.300 nan 0.000 0.551 398 N N 2.731 120.906 118.700 -0.876 0.000 2.979 398 N HA -0.194 4.546 4.740 -0.000 0.000 0.234 398 N C 0.834 175.942 175.510 -0.669 0.000 0.938 398 N CA 0.479 53.039 53.050 -0.816 0.000 0.961 398 N CB -1.364 36.752 38.487 -0.618 0.000 1.089 398 N HN 1.317 nan 8.380 nan 0.000 0.576 399 G N -1.052 107.477 108.800 -0.452 0.000 2.179 399 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.260 399 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.260 399 G C 0.128 174.802 174.900 -0.377 0.000 0.977 399 G CA 0.391 45.258 45.100 -0.389 0.000 0.641 399 G HN 0.375 nan 8.290 nan 0.000 0.533 400 F N 1.535 121.475 119.950 -0.017 0.000 2.418 400 F HA 0.502 5.029 4.527 -0.000 0.000 0.341 400 F C 1.097 176.934 175.800 0.063 0.000 1.120 400 F CA -0.176 57.845 58.000 0.035 0.000 1.232 400 F CB 0.743 39.781 39.000 0.064 0.000 1.175 400 F HN 0.043 nan 8.300 nan 0.000 0.569 401 Q N 1.386 121.344 119.800 0.263 0.000 2.306 401 Q HA 0.344 4.684 4.340 -0.000 0.000 0.265 401 Q C -0.481 175.632 176.000 0.189 0.000 1.022 401 Q CA -0.898 55.013 55.803 0.179 0.000 0.853 401 Q CB 1.783 30.601 28.738 0.133 0.000 1.327 401 Q HN 0.734 nan 8.270 nan 0.000 0.449 402 S N 1.365 117.165 115.700 0.167 0.000 2.579 402 S HA 0.363 4.833 4.470 -0.000 0.000 0.275 402 S C -2.197 172.509 174.600 0.176 0.000 1.345 402 S CA -0.890 57.415 58.200 0.174 0.000 1.031 402 S CB -0.294 63.004 63.200 0.164 0.000 0.892 402 S HN 0.331 nan 8.310 nan 0.000 0.529 403 P HA 0.276 nan 4.420 nan 0.000 0.275 403 P C -0.159 177.285 177.300 0.239 0.000 1.227 403 P CA -0.279 62.937 63.100 0.192 0.000 0.781 403 P CB 0.223 31.956 31.700 0.055 0.000 0.906 404 T N 2.469 117.137 114.554 0.190 0.000 2.860 404 T HA 0.297 4.647 4.350 -0.000 0.000 0.299 404 T C 0.634 175.374 174.700 0.067 0.000 1.045 404 T CA 0.168 62.304 62.100 0.061 0.000 1.071 404 T CB 0.084 68.906 68.868 -0.076 0.000 0.985 404 T HN 0.189 nan 8.240 nan 0.000 0.537 405 I N 1.452 121.934 120.570 -0.146 0.000 2.441 405 I HA 0.408 4.578 4.170 -0.000 0.000 0.295 405 I C -0.953 174.753 176.117 -0.685 0.000 0.994 405 I CA -0.725 60.439 61.300 -0.226 0.000 1.144 405 I CB 1.162 39.033 38.000 -0.215 0.000 1.314 405 I HN 0.566 nan 8.210 nan 0.000 0.445 406 Y N 4.480 124.587 120.300 -0.322 0.000 2.468 406 Y HA 0.534 5.084 4.550 -0.000 0.000 0.342 406 Y C -0.882 174.694 175.900 -0.540 0.000 1.021 406 Y CA -0.680 57.188 58.100 -0.387 0.000 1.079 406 Y CB 1.579 39.957 38.460 -0.137 0.000 1.226 406 Y HN 0.318 nan 8.280 nan 0.000 0.460 407 Y N 1.278 121.644 120.300 0.111 0.000 2.360 407 Y HA 0.582 5.132 4.550 -0.000 0.000 0.337 407 Y C -0.209 175.695 175.900 0.008 0.000 1.039 407 Y CA -1.040 57.062 58.100 0.003 0.000 1.109 407 Y CB 1.692 40.142 38.460 -0.016 0.000 1.201 407 Y HN 0.374 nan 8.280 nan 0.000 0.458 408 V N 4.172 124.154 119.914 0.112 0.000 2.815 408 V HA 0.683 4.803 4.120 -0.000 0.000 0.314 408 V C -1.413 174.710 176.094 0.049 0.000 1.064 408 V CA -0.870 61.469 62.300 0.064 0.000 0.952 408 V CB 2.144 33.983 31.823 0.027 0.000 1.020 408 V HN 0.564 nan 8.190 nan 0.000 0.439 409 V N 6.066 125.999 119.914 0.031 0.000 2.313 409 V HA 0.524 4.644 4.120 -0.000 0.000 0.278 409 V C 0.573 176.674 176.094 0.011 0.000 1.017 409 V CA 0.100 62.410 62.300 0.016 0.000 0.823 409 V CB 1.248 33.075 31.823 0.007 0.000 1.010 409 V HN 1.141 nan 8.190 nan 0.000 0.443 410 S N 0.000 115.706 115.700 0.011 0.000 2.498 410 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 410 S CA 0.000 58.206 58.200 0.010 0.000 1.107 410 S CB 0.000 63.207 63.200 0.012 0.000 0.593 410 S HN 0.000 nan 8.310 nan 0.000 0.517