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 1iy7_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAQHP ELVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.084 52.037 0.079 0.000 0.836 1 A CB 0.000 19.018 19.000 0.029 0.000 0.831 2 R N 1.122 121.656 120.500 0.056 0.000 2.093 2 R HA 0.093 6.083 4.340 2.751 0.000 0.224 2 R C 0.768 177.087 176.300 0.032 0.000 1.101 2 R CA 1.616 57.737 56.100 0.036 0.000 0.979 2 R CB -0.022 30.293 30.300 0.025 0.000 0.877 2 R HN 0.761 nan 8.270 nan 0.000 0.441 3 S N -2.045 113.691 115.700 0.059 0.000 2.607 3 S HA 0.125 6.245 4.470 2.751 0.000 0.273 3 S C 0.729 175.398 174.600 0.114 0.000 1.148 3 S CA -0.305 57.923 58.200 0.046 0.000 0.833 3 S CB 1.670 64.889 63.200 0.032 0.000 1.130 3 S HN 0.154 nan 8.310 nan 0.000 0.470 4 T N -0.844 113.766 114.554 0.094 0.000 3.025 4 T HA -0.052 5.948 4.350 2.751 0.000 0.270 4 T C 0.959 175.863 174.700 0.339 0.000 1.126 4 T CA 1.538 63.776 62.100 0.229 0.000 1.105 4 T CB -1.063 67.896 68.868 0.152 0.000 0.884 4 T HN 0.684 nan 8.240 nan 0.000 0.522 5 N N 0.960 119.791 118.700 0.217 0.000 2.446 5 N HA 0.020 6.410 4.740 2.751 0.000 0.179 5 N C 1.637 177.267 175.510 0.199 0.000 1.054 5 N CA 1.152 54.327 53.050 0.208 0.000 0.905 5 N CB 0.109 38.670 38.487 0.123 0.000 0.973 5 N HN 0.681 nan 8.380 nan 0.000 0.448 6 T N -2.715 111.943 114.554 0.173 0.000 3.010 6 T HA 0.136 6.137 4.350 2.751 0.000 0.257 6 T C 0.251 175.009 174.700 0.096 0.000 1.020 6 T CA -0.559 61.612 62.100 0.118 0.000 0.938 6 T CB -0.385 68.528 68.868 0.074 0.000 1.049 6 T HN 0.015 nan 8.240 nan 0.000 0.522 7 F N 3.725 123.646 119.950 -0.048 0.000 2.572 7 F HA 0.391 6.568 4.527 2.751 0.000 0.370 7 F C 0.406 175.993 175.800 -0.356 0.000 1.103 7 F CA -0.855 57.006 58.000 -0.233 0.000 1.286 7 F CB 0.446 39.248 39.000 -0.330 0.000 1.105 7 F HN 0.011 nan 8.300 nan 0.000 0.583 8 N N 5.506 123.766 118.700 -0.733 0.000 2.439 8 N HA 0.024 6.414 4.740 2.751 0.000 0.243 8 N C -0.049 175.291 175.510 -0.283 0.000 1.088 8 N CA 0.045 52.876 53.050 -0.366 0.000 0.940 8 N CB -0.017 38.311 38.487 -0.265 0.000 1.180 8 N HN 0.594 nan 8.380 nan 0.000 0.505 9 Y N 1.493 121.905 120.300 0.187 0.000 2.561 9 Y HA 0.146 6.346 4.550 2.750 0.000 0.291 9 Y C 1.821 177.769 175.900 0.079 0.000 1.141 9 Y CA 0.445 58.706 58.100 0.268 0.000 1.303 9 Y CB 0.192 38.867 38.460 0.358 0.000 1.015 9 Y HN 0.650 nan 8.280 nan 0.000 0.547 10 A N -0.623 122.253 122.820 0.094 0.000 2.476 10 A HA 0.327 6.297 4.320 2.751 0.000 0.263 10 A C 0.650 178.114 177.584 -0.199 0.000 1.342 10 A CA 0.509 52.516 52.037 -0.050 0.000 0.926 10 A CB -0.344 18.643 19.000 -0.022 0.000 1.019 10 A HN 0.170 nan 8.150 nan 0.000 0.515 11 T N -1.839 112.541 114.554 -0.289 0.000 2.821 11 T HA 0.531 6.531 4.350 2.751 0.000 0.306 11 T C -1.643 172.709 174.700 -0.580 0.000 1.313 11 T CA -0.430 61.406 62.100 -0.440 0.000 1.012 11 T CB 0.625 69.269 68.868 -0.373 0.000 1.298 11 T HN 0.117 nan 8.240 nan 0.000 0.502 12 Y N 2.732 122.901 120.300 -0.219 0.000 2.299 12 Y HA 0.468 6.668 4.550 2.750 0.000 0.326 12 Y C 1.283 176.949 175.900 -0.390 0.000 1.164 12 Y CA -0.290 57.713 58.100 -0.161 0.000 1.234 12 Y CB 0.626 39.133 38.460 0.077 0.000 1.219 12 Y HN 0.493 nan 8.280 nan 0.000 0.497 13 H N -0.155 118.993 119.070 0.130 0.000 2.737 13 H HA 0.392 6.598 4.556 2.750 0.000 0.358 13 H C -0.086 175.203 175.328 -0.064 0.000 1.187 13 H CA -0.620 55.447 56.048 0.033 0.000 1.221 13 H CB 1.833 31.646 29.762 0.085 0.000 1.799 13 H HN 0.646 nan 8.280 nan 0.000 0.568 14 T N -1.448 113.044 114.554 -0.103 0.000 2.824 14 T HA 0.131 6.132 4.350 2.751 0.000 0.277 14 T C 1.427 176.043 174.700 -0.140 0.000 0.975 14 T CA -0.763 60.994 62.100 -0.571 0.000 0.966 14 T CB 0.977 69.549 68.868 -0.495 0.000 1.054 14 T HN 0.331 nan 8.240 nan 0.000 0.533 15 L N 0.547 121.641 121.223 -0.215 0.000 2.012 15 L HA -0.053 5.937 4.340 2.751 0.000 0.210 15 L C 2.144 178.890 176.870 -0.207 0.000 1.073 15 L CA 1.989 56.787 54.840 -0.070 0.000 0.748 15 L CB -0.986 40.972 42.059 -0.167 0.000 0.891 15 L HN 0.716 nan 8.230 nan 0.000 0.431 16 D N -0.512 119.803 120.400 -0.142 0.000 2.144 16 D HA -0.201 6.089 4.640 2.751 0.000 0.199 16 D C 1.941 178.292 176.300 0.086 0.000 0.984 16 D CA 1.619 55.607 54.000 -0.021 0.000 0.834 16 D CB -0.010 40.782 40.800 -0.013 0.000 0.955 16 D HN 0.589 nan 8.370 nan 0.000 0.465 17 E N 0.503 120.749 120.200 0.076 0.000 2.106 17 E HA -0.096 5.904 4.350 2.751 0.000 0.192 17 E C 2.374 179.102 176.600 0.214 0.000 0.984 17 E CA 0.434 56.918 56.400 0.141 0.000 0.806 17 E CB 0.036 29.815 29.700 0.131 0.000 0.750 17 E HN 0.328 nan 8.360 nan 0.000 0.458 18 I N 0.251 120.943 120.570 0.203 0.000 2.353 18 I HA -0.238 5.583 4.170 2.751 0.000 0.248 18 I C 2.021 178.375 176.117 0.394 0.000 1.119 18 I CA 0.833 62.273 61.300 0.234 0.000 1.417 18 I CB -0.166 37.956 38.000 0.203 0.000 1.078 18 I HN 0.098 nan 8.210 nan 0.000 0.421 19 Y N 1.165 121.555 120.300 0.151 0.000 2.242 19 Y HA -0.219 5.981 4.550 2.749 0.000 0.291 19 Y C 2.393 178.327 175.900 0.057 0.000 1.137 19 Y CA 0.748 58.928 58.100 0.133 0.000 1.181 19 Y CB -0.846 37.726 38.460 0.186 0.000 0.989 19 Y HN 0.224 nan 8.280 nan 0.000 0.527 20 D N -0.729 119.814 120.400 0.238 0.000 2.144 20 D HA -0.187 6.104 4.640 2.751 0.000 0.200 20 D C 2.136 178.467 176.300 0.053 0.000 0.978 20 D CA 0.888 54.957 54.000 0.116 0.000 0.833 20 D CB -0.753 40.118 40.800 0.118 0.000 0.961 20 D HN 0.297 nan 8.370 nan 0.000 0.470 21 F N 1.342 121.263 119.950 -0.049 0.000 2.120 21 F HA -0.224 5.953 4.527 2.749 0.000 0.300 21 F C 2.298 177.995 175.800 -0.172 0.000 1.095 21 F CA 1.405 59.281 58.000 -0.206 0.000 1.249 21 F CB -0.293 38.412 39.000 -0.491 0.000 0.995 21 F HN -0.153 nan 8.300 nan 0.000 0.480 22 M N 0.059 119.563 119.600 -0.160 0.000 2.108 22 M HA -0.240 5.890 4.480 2.751 0.000 0.261 22 M C 1.699 177.790 176.300 -0.348 0.000 1.066 22 M CA 1.941 57.074 55.300 -0.278 0.000 1.107 22 M CB -0.613 31.875 32.600 -0.186 0.000 1.356 22 M HN 0.080 nan 8.290 nan 0.000 0.406 23 D N 0.350 120.588 120.400 -0.269 0.000 2.178 23 D HA -0.052 6.239 4.640 2.751 0.000 0.202 23 D C 2.065 178.226 176.300 -0.231 0.000 0.974 23 D CA 1.077 54.937 54.000 -0.233 0.000 0.841 23 D CB -0.183 40.520 40.800 -0.162 0.000 0.953 23 D HN 0.353 nan 8.370 nan 0.000 0.478 24 L N 0.028 121.089 121.223 -0.269 0.000 2.072 24 L HA -0.117 5.874 4.340 2.751 0.000 0.205 24 L C 2.351 179.042 176.870 -0.298 0.000 1.079 24 L CA 0.369 55.059 54.840 -0.249 0.000 0.752 24 L CB -0.244 41.678 42.059 -0.229 0.000 0.906 24 L HN 0.059 nan 8.230 nan 0.000 0.436 25 L N -0.554 120.393 121.223 -0.459 0.000 2.046 25 L HA -0.155 5.835 4.340 2.751 0.000 0.208 25 L C 2.349 179.110 176.870 -0.180 0.000 1.077 25 L CA 1.541 56.175 54.840 -0.343 0.000 0.747 25 L CB -0.270 41.474 42.059 -0.525 0.000 0.896 25 L HN -0.085 nan 8.230 nan 0.000 0.432 26 V N -0.255 119.519 119.914 -0.233 0.000 2.427 26 V HA -0.245 5.525 4.120 2.751 0.000 0.248 26 V C 2.694 178.696 176.094 -0.154 0.000 1.051 26 V CA 1.511 63.697 62.300 -0.190 0.000 1.048 26 V CB -1.145 30.550 31.823 -0.215 0.000 0.666 26 V HN 0.578 nan 8.190 nan 0.000 0.456 27 A N -0.998 121.723 122.820 -0.165 0.000 2.015 27 A HA -0.217 5.754 4.320 2.751 0.000 0.219 27 A C 2.141 179.622 177.584 -0.173 0.000 1.163 27 A CA 1.492 53.442 52.037 -0.146 0.000 0.646 27 A CB -0.315 18.605 19.000 -0.132 0.000 0.806 27 A HN 0.627 nan 8.150 nan 0.000 0.448 28 Q N -1.329 118.333 119.800 -0.230 0.000 2.302 28 Q HA 0.017 6.007 4.340 2.751 0.000 0.202 28 Q C -0.072 175.526 176.000 -0.670 0.000 0.936 28 Q CA 0.716 56.272 55.803 -0.411 0.000 0.886 28 Q CB 0.238 28.712 28.738 -0.440 0.000 0.986 28 Q HN 0.770 nan 8.270 nan 0.000 0.487 29 H N -0.617 118.402 119.070 -0.085 0.000 2.716 29 H HA 0.147 6.354 4.556 2.751 0.000 0.230 29 H C -1.933 173.340 175.328 -0.092 0.000 1.401 29 H CA -1.454 54.555 56.048 -0.065 0.000 1.168 29 H CB 0.830 30.568 29.762 -0.039 0.000 1.935 29 H HN 0.152 nan 8.280 nan 0.000 0.538 30 P HA -0.163 nan 4.420 nan 0.000 0.218 30 P C 1.080 178.349 177.300 -0.053 0.000 1.146 30 P CA 1.182 64.244 63.100 -0.063 0.000 0.813 30 P CB 0.633 32.291 31.700 -0.069 0.000 0.778 31 E N -1.541 118.643 120.200 -0.027 0.000 2.502 31 E HA 0.045 6.045 4.350 2.751 0.000 0.194 31 E C 1.434 178.000 176.600 -0.058 0.000 1.062 31 E CA 0.126 56.506 56.400 -0.033 0.000 0.867 31 E CB -0.354 29.341 29.700 -0.009 0.000 0.888 31 E HN 0.152 nan 8.360 nan 0.000 0.510 32 L N -1.480 119.709 121.223 -0.057 0.000 2.806 32 L HA 0.362 6.352 4.340 2.751 0.000 0.242 32 L C -0.273 176.498 176.870 -0.165 0.000 1.068 32 L CA 0.204 54.983 54.840 -0.102 0.000 0.923 32 L CB 1.171 43.198 42.059 -0.054 0.000 1.364 32 L HN -0.088 nan 8.230 nan 0.000 0.511 33 V N 0.494 120.282 119.914 -0.210 0.000 2.789 33 V HA 0.837 6.607 4.120 2.751 0.000 0.311 33 V C -1.048 174.853 176.094 -0.321 0.000 1.073 33 V CA 0.232 62.268 62.300 -0.439 0.000 0.921 33 V CB 2.154 33.558 31.823 -0.699 0.000 1.009 33 V HN 0.413 nan 8.190 nan 0.000 0.426 34 S N 4.865 120.361 115.700 -0.339 0.000 2.569 34 S HA 0.634 6.755 4.470 2.751 0.000 0.280 34 S C -1.026 173.443 174.600 -0.220 0.000 1.111 34 S CA -0.884 57.183 58.200 -0.221 0.000 0.887 34 S CB 1.912 65.032 63.200 -0.133 0.000 1.095 34 S HN 0.910 nan 8.310 nan 0.000 0.476 35 K N 1.952 122.241 120.400 -0.185 0.000 2.240 35 K HA 0.576 6.546 4.320 2.751 0.000 0.271 35 K C -1.379 175.181 176.600 -0.067 0.000 1.018 35 K CA -0.664 55.511 56.287 -0.186 0.000 0.874 35 K CB 0.480 32.783 32.500 -0.328 0.000 1.098 35 K HN 0.711 nan 8.250 nan 0.000 0.458 36 L N 3.648 124.887 121.223 0.026 0.000 2.346 36 L HA 0.381 6.371 4.340 2.751 0.000 0.274 36 L C -0.378 176.612 176.870 0.200 0.000 1.007 36 L CA -0.921 53.994 54.840 0.124 0.000 0.818 36 L CB 1.944 44.110 42.059 0.178 0.000 1.284 36 L HN 0.630 nan 8.230 nan 0.000 0.424 37 Q N 3.246 123.172 119.800 0.210 0.000 2.340 37 Q HA 0.348 6.338 4.340 2.751 0.000 0.259 37 Q C 0.380 176.437 176.000 0.095 0.000 0.964 37 Q CA -0.407 55.496 55.803 0.166 0.000 0.900 37 Q CB 1.385 30.206 28.738 0.139 0.000 1.228 37 Q HN 0.796 nan 8.270 nan 0.000 0.449 38 I N 0.494 121.091 120.570 0.046 0.000 3.883 38 I HA 0.561 6.381 4.170 2.751 0.000 0.326 38 I C 0.552 176.704 176.117 0.058 0.000 1.283 38 I CA 0.091 61.428 61.300 0.063 0.000 1.161 38 I CB 0.429 38.415 38.000 -0.023 0.000 1.012 38 I HN 0.593 nan 8.210 nan 0.000 0.421 39 G N 1.099 109.908 108.800 0.015 0.000 2.333 39 G HA2 0.436 6.046 3.960 2.751 0.000 0.288 39 G HA3 0.436 6.046 3.960 2.751 0.000 0.288 39 G C -1.594 173.286 174.900 -0.032 0.000 1.286 39 G CA -1.127 43.976 45.100 0.006 0.000 0.865 39 G HN 0.172 nan 8.290 nan 0.000 0.506 40 R N -0.128 120.362 120.500 -0.017 0.000 2.686 40 R HA 0.673 6.663 4.340 2.751 0.000 0.283 40 R C 0.483 176.790 176.300 0.012 0.000 0.978 40 R CA -0.307 55.780 56.100 -0.021 0.000 0.897 40 R CB 2.098 32.384 30.300 -0.024 0.000 1.192 40 R HN 0.903 nan 8.270 nan 0.000 0.457 41 S N 0.846 116.567 115.700 0.035 0.000 2.626 41 S HA -0.035 6.086 4.470 2.751 0.000 0.257 41 S C 1.034 175.690 174.600 0.092 0.000 1.288 41 S CA -0.383 57.868 58.200 0.086 0.000 0.980 41 S CB 0.304 63.574 63.200 0.118 0.000 0.975 41 S HN 0.709 nan 8.310 nan 0.000 0.577 42 Y N 1.036 121.350 120.300 0.023 0.000 2.165 42 Y HA -0.109 6.090 4.550 2.748 0.000 0.286 42 Y C 2.015 177.924 175.900 0.016 0.000 1.155 42 Y CA 2.199 60.308 58.100 0.015 0.000 1.164 42 Y CB -0.306 38.164 38.460 0.017 0.000 0.978 42 Y HN 0.799 nan 8.280 nan 0.000 0.513 43 E N -0.769 119.482 120.200 0.084 0.000 2.368 43 E HA 0.176 6.176 4.350 2.751 0.000 0.188 43 E C 1.285 177.879 176.600 -0.011 0.000 1.061 43 E CA 0.412 56.819 56.400 0.012 0.000 0.933 43 E CB -0.233 29.524 29.700 0.095 0.000 1.091 43 E HN 0.655 nan 8.360 nan 0.000 0.458 44 G N 2.158 110.941 108.800 -0.028 0.000 2.179 44 G HA2 -0.348 5.263 3.960 2.751 0.000 0.260 44 G HA3 -0.348 5.263 3.960 2.751 0.000 0.260 44 G C 0.300 175.207 174.900 0.011 0.000 0.977 44 G CA -0.079 45.010 45.100 -0.019 0.000 0.641 44 G HN 0.237 nan 8.290 nan 0.000 0.533 45 R N 1.551 122.076 120.500 0.041 0.000 2.543 45 R HA 0.363 6.354 4.340 2.751 0.000 0.277 45 R C -2.094 174.216 176.300 0.016 0.000 1.074 45 R CA -1.074 55.067 56.100 0.069 0.000 1.076 45 R CB 0.515 30.884 30.300 0.116 0.000 0.993 45 R HN 0.219 nan 8.270 nan 0.000 0.459 46 P HA 0.062 nan 4.420 nan 0.000 0.271 46 P C -0.484 176.570 177.300 -0.411 0.000 1.216 46 P CA 0.227 63.127 63.100 -0.334 0.000 0.776 46 P CB 0.711 32.032 31.700 -0.632 0.000 0.881 47 I N 3.610 123.974 120.570 -0.344 0.000 2.328 47 I HA 0.244 6.064 4.170 2.751 0.000 0.287 47 I C -0.110 175.873 176.117 -0.225 0.000 1.012 47 I CA -0.737 60.459 61.300 -0.173 0.000 1.195 47 I CB 0.322 38.310 38.000 -0.020 0.000 1.350 47 I HN 0.251 nan 8.210 nan 0.000 0.464 48 Y N 5.229 125.498 120.300 -0.052 0.000 2.420 48 Y HA 0.623 6.824 4.550 2.750 0.000 0.334 48 Y C 0.088 175.960 175.900 -0.047 0.000 1.094 48 Y CA -1.050 56.988 58.100 -0.103 0.000 1.126 48 Y CB 1.779 40.086 38.460 -0.255 0.000 1.217 48 Y HN 0.143 nan 8.280 nan 0.000 0.462 49 V N 4.403 124.403 119.914 0.144 0.000 2.638 49 V HA 0.387 6.157 4.120 2.751 0.000 0.306 49 V C -0.620 175.501 176.094 0.045 0.000 1.052 49 V CA -1.038 61.306 62.300 0.073 0.000 0.885 49 V CB 2.032 33.883 31.823 0.047 0.000 0.999 49 V HN 0.558 nan 8.190 nan 0.000 0.424 50 L N 4.600 125.839 121.223 0.025 0.000 2.275 50 L HA 0.558 6.548 4.340 2.751 0.000 0.288 50 L C 0.100 176.872 176.870 -0.163 0.000 1.046 50 L CA -0.318 54.455 54.840 -0.112 0.000 0.805 50 L CB 1.274 43.279 42.059 -0.089 0.000 1.193 50 L HN 0.561 nan 8.230 nan 0.000 0.426 51 K N 3.799 123.985 120.400 -0.357 0.000 2.265 51 K HA 0.445 6.416 4.320 2.751 0.000 0.267 51 K C -1.454 174.803 176.600 -0.572 0.000 0.994 51 K CA -0.496 55.492 56.287 -0.498 0.000 0.860 51 K CB 0.818 33.056 32.500 -0.436 0.000 1.099 51 K HN 0.236 nan 8.250 nan 0.000 0.448 52 F N 2.175 121.932 119.950 -0.321 0.000 2.404 52 F HA 0.362 6.538 4.527 2.748 0.000 0.354 52 F C 0.416 176.039 175.800 -0.295 0.000 1.122 52 F CA -0.333 57.521 58.000 -0.243 0.000 1.080 52 F CB 1.970 40.847 39.000 -0.205 0.000 1.131 52 F HN 0.399 nan 8.300 nan 0.000 0.471 53 S N 0.705 116.319 115.700 -0.144 0.000 2.535 53 S HA 0.394 6.515 4.470 2.751 0.000 0.272 53 S C 0.194 174.683 174.600 -0.186 0.000 1.149 53 S CA -0.319 57.784 58.200 -0.161 0.000 0.888 53 S CB 1.283 64.402 63.200 -0.135 0.000 1.110 53 S HN 0.719 nan 8.310 nan 0.000 0.463 54 T N 0.641 115.076 114.554 -0.198 0.000 3.105 54 T HA 0.621 6.621 4.350 2.751 0.000 0.253 54 T C 1.107 175.749 174.700 -0.098 0.000 1.047 54 T CA 0.669 62.652 62.100 -0.194 0.000 0.944 54 T CB -0.214 68.516 68.868 -0.230 0.000 1.016 54 T HN 1.658 nan 8.240 nan 0.000 0.544 55 G N -0.076 108.678 108.800 -0.076 0.000 2.236 55 G HA2 0.446 6.056 3.960 2.751 0.000 0.231 55 G HA3 0.446 6.056 3.960 2.751 0.000 0.231 55 G C 0.123 175.008 174.900 -0.025 0.000 1.334 55 G CA -0.161 44.914 45.100 -0.042 0.000 1.137 55 G HN 1.666 nan 8.290 nan 0.000 0.482 56 G N -1.431 107.359 108.800 -0.016 0.000 2.860 56 G HA2 0.340 5.950 3.960 2.751 0.000 0.553 56 G HA3 0.340 5.950 3.960 2.751 0.000 0.553 56 G C 0.140 175.039 174.900 -0.002 0.000 1.439 56 G CA 0.860 45.955 45.100 -0.009 0.000 0.879 56 G HN 2.180 nan 8.290 nan 0.000 0.545 57 S N -0.097 115.600 115.700 -0.005 0.000 2.566 57 S HA 0.495 6.615 4.470 2.751 0.000 0.324 57 S C 0.685 175.272 174.600 -0.020 0.000 1.081 57 S CA 0.791 58.985 58.200 -0.010 0.000 1.105 57 S CB 0.343 63.534 63.200 -0.016 0.000 0.981 57 S HN 2.140 nan 8.310 nan 0.000 0.464 58 N N 3.185 121.872 118.700 -0.023 0.000 2.699 58 N HA -0.198 6.192 4.740 2.751 0.000 0.256 58 N C -0.356 175.137 175.510 -0.028 0.000 0.993 58 N CA 0.716 53.721 53.050 -0.076 0.000 0.759 58 N CB -0.916 37.463 38.487 -0.181 0.000 0.906 58 N HN 0.708 nan 8.380 nan 0.000 0.541 59 R N 0.615 121.136 120.500 0.035 0.000 2.738 59 R HA 0.191 6.181 4.340 2.751 0.000 0.268 59 R C -1.857 174.493 176.300 0.083 0.000 1.062 59 R CA -0.900 55.225 56.100 0.042 0.000 1.158 59 R CB 0.048 30.368 30.300 0.033 0.000 1.046 59 R HN 0.297 nan 8.270 nan 0.000 0.493 60 P HA -0.008 nan 4.420 nan 0.000 0.266 60 P C -1.232 176.116 177.300 0.079 0.000 1.195 60 P CA 0.246 63.394 63.100 0.079 0.000 0.768 60 P CB 0.926 32.669 31.700 0.072 0.000 0.838 61 A N 3.419 126.242 122.820 0.005 0.000 2.430 61 A HA 0.752 6.722 4.320 2.751 0.000 0.300 61 A C -0.778 176.979 177.584 0.287 0.000 1.124 61 A CA -0.723 51.333 52.037 0.030 0.000 0.766 61 A CB 1.192 20.018 19.000 -0.289 0.000 1.328 61 A HN 0.385 nan 8.150 nan 0.000 0.424 62 I N 1.055 121.907 120.570 0.470 0.000 2.406 62 I HA 0.284 6.105 4.170 2.751 0.000 0.290 62 I C -0.774 175.801 176.117 0.762 0.000 0.999 62 I CA -0.449 61.184 61.300 0.556 0.000 1.124 62 I CB 1.378 39.573 38.000 0.325 0.000 1.289 62 I HN 0.815 nan 8.210 nan 0.000 0.441 63 W N 8.548 130.159 121.300 0.519 0.000 2.478 63 W HA 0.648 6.987 4.660 2.799 0.000 0.318 63 W C -1.774 174.796 176.519 0.085 0.000 1.062 63 W CA -0.668 56.826 57.345 0.248 0.000 1.210 63 W CB 1.606 30.922 29.460 -0.241 0.000 1.325 63 W HN 0.328 nan 8.180 nan 0.000 0.496 64 I N 5.798 125.983 120.570 -0.642 0.000 2.512 64 I HA 0.119 5.940 4.170 2.751 0.000 0.287 64 I C -1.099 174.647 176.117 -0.617 0.000 1.069 64 I CA -0.556 60.524 61.300 -0.366 0.000 1.056 64 I CB 2.136 40.159 38.000 0.039 0.000 1.229 64 I HN 0.339 nan 8.210 nan 0.000 0.429 65 D N 6.664 126.869 120.400 -0.326 0.000 2.457 65 D HA 0.783 7.073 4.640 2.751 0.000 0.240 65 D C -1.118 175.181 176.300 -0.001 0.000 1.041 65 D CA -0.486 53.438 54.000 -0.128 0.000 0.861 65 D CB 2.070 42.996 40.800 0.210 0.000 1.394 65 D HN 0.200 nan 8.370 nan 0.000 0.473 66 L N 0.604 121.820 121.223 -0.012 0.000 2.350 66 L HA 0.768 6.758 4.340 2.751 0.000 0.260 66 L C 1.151 178.002 176.870 -0.031 0.000 1.015 66 L CA -0.611 54.212 54.840 -0.027 0.000 0.821 66 L CB 2.094 44.120 42.059 -0.054 0.000 1.370 66 L HN 0.834 nan 8.230 nan 0.000 0.416 67 G N 0.738 109.511 108.800 -0.045 0.000 2.160 67 G HA2 -0.299 5.311 3.960 2.751 0.000 0.251 67 G HA3 -0.299 5.311 3.960 2.751 0.000 0.251 67 G C 0.828 175.745 174.900 0.029 0.000 1.008 67 G CA 0.698 45.793 45.100 -0.008 0.000 0.724 67 G HN 0.728 nan 8.290 nan 0.000 0.514 68 I N -0.565 119.978 120.570 -0.046 0.000 2.454 68 I HA -0.015 5.806 4.170 2.751 0.000 0.254 68 I C 1.141 177.299 176.117 0.069 0.000 1.156 68 I CA 0.969 62.277 61.300 0.014 0.000 1.433 68 I CB 0.090 38.081 38.000 -0.014 0.000 1.082 68 I HN 0.454 nan 8.210 nan 0.000 0.432 69 H N -0.226 118.883 119.070 0.065 0.000 2.661 69 H HA 0.143 6.351 4.556 2.754 0.000 0.290 69 H C 1.529 176.937 175.328 0.132 0.000 1.082 69 H CA -0.063 56.044 56.048 0.098 0.000 1.234 69 H CB 0.970 30.809 29.762 0.128 0.000 1.387 69 H HN 0.216 nan 8.280 nan 0.000 0.476 70 S N 3.431 119.324 115.700 0.321 0.000 2.392 70 S HA -0.296 5.825 4.470 2.751 0.000 0.232 70 S C 2.143 177.034 174.600 0.484 0.000 1.041 70 S CA 1.141 59.596 58.200 0.425 0.000 1.026 70 S CB -0.048 63.466 63.200 0.524 0.000 0.845 70 S HN 0.688 nan 8.310 nan 0.000 0.465 71 R N 2.161 122.804 120.500 0.238 0.000 2.280 71 R HA 0.051 6.042 4.340 2.751 0.000 0.207 71 R C -0.107 176.246 176.300 0.088 0.000 1.043 71 R CA 0.944 57.069 56.100 0.042 0.000 1.006 71 R CB -0.710 29.419 30.300 -0.284 0.000 0.885 71 R HN 0.534 nan 8.270 nan 0.000 0.467 72 E N 1.141 121.500 120.200 0.266 0.000 2.261 72 E HA -0.001 5.999 4.350 2.751 0.000 0.308 72 E C -0.188 176.671 176.600 0.432 0.000 1.400 72 E CA -0.514 56.113 56.400 0.378 0.000 1.542 72 E CB -0.189 29.745 29.700 0.391 0.000 1.369 72 E HN 0.271 nan 8.360 nan 0.000 0.493 73 W N 0.499 121.877 121.300 0.129 0.000 2.321 73 W HA -0.211 6.098 4.660 2.749 0.000 0.285 73 W C 1.816 178.460 176.519 0.208 0.000 1.213 73 W CA 0.347 57.755 57.345 0.105 0.000 1.205 73 W CB -0.530 28.797 29.460 -0.222 0.000 1.134 73 W HN 0.435 nan 8.180 nan 0.000 0.549 74 I N 1.047 121.878 120.570 0.434 0.000 2.454 74 I HA -0.272 5.548 4.170 2.751 0.000 0.254 74 I C 2.530 178.771 176.117 0.207 0.000 1.156 74 I CA 2.391 63.911 61.300 0.365 0.000 1.433 74 I CB -0.849 37.316 38.000 0.276 0.000 1.082 74 I HN 0.031 nan 8.210 nan 0.000 0.432 75 T N -1.948 112.716 114.554 0.183 0.000 2.701 75 T HA -0.198 5.802 4.350 2.751 0.000 0.263 75 T C 1.826 176.519 174.700 -0.012 0.000 1.040 75 T CA 1.417 63.555 62.100 0.063 0.000 1.147 75 T CB -0.642 68.271 68.868 0.075 0.000 0.865 75 T HN 0.376 nan 8.240 nan 0.000 0.426 76 Q N 1.569 121.370 119.800 0.002 0.000 2.124 76 Q HA 0.246 6.237 4.340 2.751 0.000 0.202 76 Q C 2.652 178.635 176.000 -0.028 0.000 0.977 76 Q CA 1.600 57.346 55.803 -0.094 0.000 0.850 76 Q CB -0.731 27.824 28.738 -0.305 0.000 0.901 76 Q HN 0.748 nan 8.270 nan 0.000 0.429 77 A N -0.132 122.740 122.820 0.087 0.000 1.930 77 A HA -0.157 5.814 4.320 2.751 0.000 0.217 77 A C 2.207 179.796 177.584 0.008 0.000 1.175 77 A CA 1.762 53.866 52.037 0.112 0.000 0.627 77 A CB -0.803 18.312 19.000 0.191 0.000 0.815 77 A HN 0.342 nan 8.150 nan 0.000 0.443 78 T N -0.293 114.204 114.554 -0.096 0.000 2.867 78 T HA -0.005 5.995 4.350 2.751 0.000 0.268 78 T C 1.911 176.335 174.700 -0.461 0.000 1.057 78 T CA 1.259 63.173 62.100 -0.310 0.000 1.136 78 T CB -0.437 68.167 68.868 -0.439 0.000 0.874 78 T HN 0.578 nan 8.240 nan 0.000 0.466 79 G N 0.996 109.609 108.800 -0.313 0.000 2.418 79 G HA2 -0.159 5.451 3.960 2.751 0.000 0.217 79 G HA3 -0.159 5.451 3.960 2.751 0.000 0.217 79 G C 1.680 176.509 174.900 -0.118 0.000 1.158 79 G CA 0.731 45.694 45.100 -0.229 0.000 0.771 79 G HN 0.426 nan 8.290 nan 0.000 0.545 80 V N -0.589 119.253 119.914 -0.121 0.000 2.343 80 V HA -0.149 5.621 4.120 2.751 0.000 0.247 80 V C 2.245 178.263 176.094 -0.126 0.000 1.051 80 V CA 1.798 63.943 62.300 -0.258 0.000 1.036 80 V CB -0.520 31.042 31.823 -0.434 0.000 0.654 80 V HN 0.615 nan 8.190 nan 0.000 0.451 81 W N -0.124 121.062 121.300 -0.190 0.000 2.358 81 W HA -0.162 6.147 4.660 2.749 0.000 0.303 81 W C 2.247 178.584 176.519 -0.304 0.000 1.208 81 W CA 1.382 58.581 57.345 -0.243 0.000 1.274 81 W CB -0.318 29.031 29.460 -0.184 0.000 1.138 81 W HN 0.209 nan 8.180 nan 0.000 0.515 82 F N 0.719 120.482 119.950 -0.312 0.000 2.095 82 F HA -0.209 5.967 4.527 2.748 0.000 0.298 82 F C 2.549 177.489 175.800 -1.433 0.000 1.104 82 F CA 1.550 59.005 58.000 -0.907 0.000 1.232 82 F CB -1.720 36.867 39.000 -0.689 0.000 0.987 82 F HN -0.011 nan 8.300 nan 0.000 0.475 83 A N -0.198 122.297 122.820 -0.541 0.000 1.892 83 A HA -0.303 5.667 4.320 2.751 0.000 0.218 83 A C 2.253 179.691 177.584 -0.243 0.000 1.188 83 A CA 2.390 54.286 52.037 -0.235 0.000 0.631 83 A CB -0.783 18.406 19.000 0.314 0.000 0.822 83 A HN 0.265 nan 8.150 nan 0.000 0.447 84 K N 0.101 120.354 120.400 -0.244 0.000 2.025 84 K HA -0.154 5.816 4.320 2.751 0.000 0.207 84 K C 1.989 178.224 176.600 -0.608 0.000 1.049 84 K CA 2.063 58.169 56.287 -0.303 0.000 0.933 84 K CB -0.288 31.982 32.500 -0.384 0.000 0.714 84 K HN 0.273 nan 8.250 nan 0.000 0.438 85 K N -0.108 119.681 120.400 -1.019 0.000 2.074 85 K HA -0.126 5.844 4.320 2.751 0.000 0.209 85 K C 1.800 177.876 176.600 -0.873 0.000 1.048 85 K CA 1.683 57.255 56.287 -1.191 0.000 0.926 85 K CB -0.566 30.888 32.500 -1.743 0.000 0.713 85 K HN 0.125 nan 8.250 nan 0.000 0.444 86 F N 1.016 120.436 119.950 -0.883 0.000 2.069 86 F HA -0.199 5.977 4.527 2.749 0.000 0.298 86 F C 2.560 178.203 175.800 -0.261 0.000 1.113 86 F CA 1.842 59.413 58.000 -0.714 0.000 1.214 86 F CB -1.772 36.726 39.000 -0.837 0.000 0.978 86 F HN 0.302 nan 8.300 nan 0.000 0.474 87 T N -2.378 112.133 114.554 -0.071 0.000 2.881 87 T HA -0.151 5.849 4.350 2.751 0.000 0.270 87 T C 1.651 176.242 174.700 -0.183 0.000 1.068 87 T CA 1.522 63.502 62.100 -0.200 0.000 1.131 87 T CB -0.426 68.060 68.868 -0.637 0.000 0.871 87 T HN 0.377 nan 8.240 nan 0.000 0.479 88 E N 0.904 120.976 120.200 -0.214 0.000 2.122 88 E HA 0.026 6.027 4.350 2.751 0.000 0.190 88 E C 1.890 178.440 176.600 -0.083 0.000 0.977 88 E CA 0.632 56.934 56.400 -0.163 0.000 0.820 88 E CB -0.031 29.514 29.700 -0.259 0.000 0.770 88 E HN 0.411 nan 8.360 nan 0.000 0.462 89 N N -0.127 118.518 118.700 -0.091 0.000 2.424 89 N HA -0.062 6.329 4.740 2.751 0.000 0.178 89 N C -0.219 175.450 175.510 0.266 0.000 1.060 89 N CA 0.170 53.241 53.050 0.035 0.000 0.901 89 N CB 0.001 38.439 38.487 -0.082 0.000 0.979 89 N HN 0.111 nan 8.380 nan 0.000 0.451 90 Y N 0.922 121.377 120.300 0.260 0.000 2.569 90 Y HA 0.297 6.498 4.550 2.751 0.000 0.332 90 Y C 1.479 177.436 175.900 0.094 0.000 1.120 90 Y CA 0.617 58.849 58.100 0.219 0.000 1.416 90 Y CB -0.075 38.473 38.460 0.147 0.000 1.210 90 Y HN 0.297 nan 8.280 nan 0.000 0.528 91 G N 4.322 112.744 108.800 -0.631 0.000 2.176 91 G HA2 -0.252 5.358 3.960 2.751 0.000 0.253 91 G HA3 -0.252 5.358 3.960 2.751 0.000 0.253 91 G C 0.800 175.594 174.900 -0.176 0.000 0.979 91 G CA 0.539 45.361 45.100 -0.462 0.000 0.641 91 G HN 0.550 nan 8.290 nan 0.000 0.530 92 Q N -0.765 118.985 119.800 -0.083 0.000 2.580 92 Q HA 0.149 6.139 4.340 2.751 0.000 0.239 92 Q C 0.781 176.782 176.000 0.003 0.000 0.873 92 Q CA 0.594 56.381 55.803 -0.027 0.000 0.951 92 Q CB 0.084 28.820 28.738 -0.005 0.000 1.172 92 Q HN 0.495 nan 8.270 nan 0.000 0.616 93 N N 2.339 121.072 118.700 0.054 0.000 2.439 93 N HA 0.145 6.536 4.740 2.751 0.000 0.249 93 N C -2.136 173.417 175.510 0.072 0.000 1.003 93 N CA -1.620 51.484 53.050 0.091 0.000 0.942 93 N CB 1.679 40.274 38.487 0.181 0.000 1.115 93 N HN -0.236 nan 8.380 nan 0.000 0.505 94 P HA -0.231 nan 4.420 nan 0.000 0.216 94 P C 1.158 178.464 177.300 0.010 0.000 1.157 94 P CA 1.137 64.235 63.100 -0.004 0.000 0.880 94 P CB 0.213 31.909 31.700 -0.008 0.000 0.791 95 S N -1.986 113.737 115.700 0.039 0.000 2.348 95 S HA -0.177 5.943 4.470 2.751 0.000 0.221 95 S C 1.806 176.451 174.600 0.075 0.000 1.033 95 S CA 1.053 59.275 58.200 0.036 0.000 1.010 95 S CB -1.148 62.067 63.200 0.024 0.000 0.891 95 S HN 0.070 nan 8.310 nan 0.000 0.442 96 F N 1.800 121.765 119.950 0.026 0.000 2.234 96 F HA -0.061 6.115 4.527 2.749 0.000 0.299 96 F C 2.311 178.164 175.800 0.089 0.000 1.087 96 F CA 1.744 59.791 58.000 0.079 0.000 1.340 96 F CB -0.559 38.566 39.000 0.208 0.000 1.031 96 F HN 0.202 nan 8.300 nan 0.000 0.500 97 T N 0.394 114.929 114.554 -0.032 0.000 2.746 97 T HA -0.161 5.839 4.350 2.751 0.000 0.267 97 T C 2.215 176.860 174.700 -0.092 0.000 1.039 97 T CA 1.253 63.281 62.100 -0.120 0.000 1.142 97 T CB -0.681 68.056 68.868 -0.218 0.000 0.866 97 T HN 0.377 nan 8.240 nan 0.000 0.444 98 A N 1.170 123.939 122.820 -0.084 0.000 1.902 98 A HA -0.038 5.933 4.320 2.751 0.000 0.217 98 A C 2.269 179.794 177.584 -0.098 0.000 1.181 98 A CA 1.233 53.229 52.037 -0.068 0.000 0.623 98 A CB -0.776 18.193 19.000 -0.052 0.000 0.818 98 A HN 0.535 nan 8.150 nan 0.000 0.443 99 I N -0.720 119.755 120.570 -0.159 0.000 2.142 99 I HA -0.235 5.585 4.170 2.751 0.000 0.240 99 I C 2.384 178.357 176.117 -0.240 0.000 1.078 99 I CA 1.205 62.392 61.300 -0.189 0.000 1.343 99 I CB -0.310 37.567 38.000 -0.206 0.000 1.046 99 I HN 0.279 nan 8.210 nan 0.000 0.405 100 L N 0.355 121.344 121.223 -0.390 0.000 2.362 100 L HA -0.175 5.816 4.340 2.751 0.000 0.219 100 L C 1.512 178.280 176.870 -0.170 0.000 1.134 100 L CA 1.039 55.668 54.840 -0.351 0.000 0.807 100 L CB -0.357 41.384 42.059 -0.530 0.000 0.927 100 L HN 0.290 nan 8.230 nan 0.000 0.447 101 D N -1.343 119.022 120.400 -0.058 0.000 2.347 101 D HA -0.031 6.259 4.640 2.751 0.000 0.213 101 D C 1.721 178.000 176.300 -0.035 0.000 0.985 101 D CA 0.654 54.651 54.000 -0.006 0.000 0.879 101 D CB 0.644 41.469 40.800 0.041 0.000 0.919 101 D HN 0.167 nan 8.370 nan 0.000 0.526 102 S N -1.079 114.589 115.700 -0.054 0.000 2.649 102 S HA 0.278 6.398 4.470 2.751 0.000 0.246 102 S C 0.606 175.186 174.600 -0.033 0.000 1.057 102 S CA -0.207 57.970 58.200 -0.038 0.000 1.051 102 S CB 1.436 64.616 63.200 -0.033 0.000 1.018 102 S HN 0.058 nan 8.310 nan 0.000 0.569 103 M N 1.226 120.793 119.600 -0.054 0.000 2.593 103 M HA 0.471 6.602 4.480 2.751 0.000 0.290 103 M C -1.842 174.432 176.300 -0.043 0.000 1.244 103 M CA -0.762 54.523 55.300 -0.024 0.000 0.857 103 M CB 1.933 34.528 32.600 -0.009 0.000 1.738 103 M HN -0.154 nan 8.290 nan 0.000 0.461 104 D N 1.563 121.975 120.400 0.019 0.000 2.217 104 D HA 0.680 6.971 4.640 2.751 0.000 0.248 104 D C -0.917 175.404 176.300 0.035 0.000 1.008 104 D CA -0.113 53.878 54.000 -0.016 0.000 0.914 104 D CB 1.803 42.628 40.800 0.042 0.000 1.182 104 D HN 0.395 nan 8.370 nan 0.000 0.451 105 I N 1.144 121.672 120.570 -0.069 0.000 2.465 105 I HA 0.315 6.136 4.170 2.751 0.000 0.291 105 I C -0.905 175.228 176.117 0.027 0.000 1.014 105 I CA -0.770 60.564 61.300 0.057 0.000 1.093 105 I CB 1.278 39.188 38.000 -0.151 0.000 1.267 105 I HN 0.059 nan 8.210 nan 0.000 0.431 106 F N 6.637 126.764 119.950 0.296 0.000 2.426 106 F HA 0.505 6.690 4.527 2.764 0.000 0.348 106 F C -0.396 175.377 175.800 -0.044 0.000 1.124 106 F CA -0.690 57.454 58.000 0.240 0.000 1.008 106 F CB 1.635 40.931 39.000 0.493 0.000 1.139 106 F HN 0.200 nan 8.300 nan 0.000 0.452 107 L N 3.781 125.089 121.223 0.142 0.000 2.325 107 L HA 0.471 6.461 4.340 2.751 0.000 0.281 107 L C -0.607 176.216 176.870 -0.078 0.000 1.004 107 L CA -0.280 54.583 54.840 0.039 0.000 0.823 107 L CB 1.551 43.824 42.059 0.356 0.000 1.236 107 L HN 0.625 nan 8.230 nan 0.000 0.415 108 E N 4.831 124.879 120.200 -0.254 0.000 2.121 108 E HA 0.255 6.255 4.350 2.751 0.000 0.255 108 E C 0.582 177.164 176.600 -0.030 0.000 0.906 108 E CA -0.161 56.169 56.400 -0.116 0.000 0.745 108 E CB 0.730 30.359 29.700 -0.117 0.000 1.155 108 E HN 0.790 nan 8.360 nan 0.000 0.424 109 I N 2.608 123.195 120.570 0.028 0.000 2.315 109 I HA -0.115 5.705 4.170 2.751 0.000 0.248 109 I C 0.526 176.628 176.117 -0.024 0.000 1.117 109 I CA 0.722 62.027 61.300 0.009 0.000 1.404 109 I CB 0.296 38.322 38.000 0.042 0.000 1.071 109 I HN 0.266 nan 8.210 nan 0.000 0.419 110 V N 1.141 121.078 119.914 0.040 0.000 2.276 110 V HA 0.121 5.891 4.120 2.751 0.000 0.268 110 V C 0.850 177.003 176.094 0.097 0.000 1.032 110 V CA -0.144 62.158 62.300 0.004 0.000 0.810 110 V CB 0.661 32.501 31.823 0.028 0.000 1.060 110 V HN 0.183 nan 8.190 nan 0.000 0.446 111 T N 1.207 115.816 114.554 0.092 0.000 2.951 111 T HA -0.090 5.910 4.350 2.751 0.000 0.268 111 T C 0.982 175.779 174.700 0.161 0.000 1.073 111 T CA 1.336 63.529 62.100 0.154 0.000 1.134 111 T CB -0.143 68.835 68.868 0.183 0.000 0.884 111 T HN 0.647 nan 8.240 nan 0.000 0.479 112 N N 0.890 119.684 118.700 0.157 0.000 2.841 112 N HA 0.180 6.571 4.740 2.751 0.000 0.257 112 N C -2.479 173.175 175.510 0.240 0.000 1.396 112 N CA -1.860 51.309 53.050 0.198 0.000 0.823 112 N CB 1.421 40.041 38.487 0.222 0.000 1.162 112 N HN -0.052 nan 8.380 nan 0.000 0.503 113 P HA -0.128 nan 4.420 nan 0.000 0.214 113 P C 0.489 177.948 177.300 0.266 0.000 1.163 113 P CA 1.461 64.708 63.100 0.245 0.000 0.883 113 P CB 0.199 32.024 31.700 0.209 0.000 0.788 114 N N -0.812 118.023 118.700 0.225 0.000 2.120 114 N HA -0.119 6.271 4.740 2.751 0.000 0.188 114 N C 2.042 177.706 175.510 0.256 0.000 1.024 114 N CA 1.139 54.311 53.050 0.204 0.000 0.852 114 N CB -0.767 37.824 38.487 0.174 0.000 1.003 114 N HN 0.161 nan 8.380 nan 0.000 0.424 115 G N 0.503 109.504 108.800 0.335 0.000 2.408 115 G HA2 -0.237 5.373 3.960 2.751 0.000 0.217 115 G HA3 -0.237 5.373 3.960 2.751 0.000 0.217 115 G C 1.250 176.475 174.900 0.542 0.000 1.150 115 G CA 0.096 45.489 45.100 0.487 0.000 0.776 115 G HN 0.287 nan 8.290 nan 0.000 0.542 116 F N 1.996 122.130 119.950 0.307 0.000 2.102 116 F HA 0.019 6.198 4.527 2.752 0.000 0.298 116 F C 2.889 178.885 175.800 0.327 0.000 1.105 116 F CA 1.292 59.471 58.000 0.299 0.000 1.239 116 F CB 0.098 39.208 39.000 0.184 0.000 0.991 116 F HN 0.239 nan 8.300 nan 0.000 0.474 117 A N -0.103 122.848 122.820 0.219 0.000 1.933 117 A HA -0.254 5.717 4.320 2.751 0.000 0.218 117 A C 2.055 179.717 177.584 0.129 0.000 1.175 117 A CA 1.623 53.703 52.037 0.072 0.000 0.628 117 A CB -1.533 17.520 19.000 0.088 0.000 0.814 117 A HN 0.575 nan 8.150 nan 0.000 0.444 118 F N 1.517 121.488 119.950 0.034 0.000 2.186 118 F HA -0.171 6.007 4.527 2.752 0.000 0.299 118 F C 2.767 178.584 175.800 0.028 0.000 1.090 118 F CA 2.103 60.082 58.000 -0.036 0.000 1.307 118 F CB -0.146 38.737 39.000 -0.195 0.000 1.019 118 F HN 0.367 nan 8.300 nan 0.000 0.489 119 T N -3.452 111.242 114.554 0.234 0.000 3.007 119 T HA -0.194 5.807 4.350 2.751 0.000 0.270 119 T C 1.773 176.501 174.700 0.047 0.000 1.107 119 T CA 1.467 63.670 62.100 0.173 0.000 1.118 119 T CB -0.612 68.497 68.868 0.402 0.000 0.889 119 T HN 0.414 nan 8.240 nan 0.000 0.506 120 H N 0.750 119.829 119.070 0.014 0.000 2.520 120 H HA 0.210 6.416 4.556 2.750 0.000 0.279 120 H C 2.590 177.860 175.328 -0.098 0.000 0.990 120 H CA 1.425 57.455 56.048 -0.030 0.000 1.288 120 H CB 0.434 30.059 29.762 -0.228 0.000 1.446 120 H HN 0.652 nan 8.280 nan 0.000 0.538 121 S N -0.769 114.884 115.700 -0.078 0.000 2.514 121 S HA 0.087 6.207 4.470 2.751 0.000 0.223 121 S C 1.360 175.770 174.600 -0.316 0.000 1.046 121 S CA -0.049 58.052 58.200 -0.165 0.000 0.914 121 S CB 0.813 63.927 63.200 -0.143 0.000 0.807 121 S HN 0.182 nan 8.310 nan 0.000 0.497 122 E N 0.700 120.545 120.200 -0.592 0.000 2.502 122 E HA 0.268 6.269 4.350 2.751 0.000 0.206 122 E C -0.540 175.754 176.600 -0.510 0.000 0.821 122 E CA 0.135 56.123 56.400 -0.687 0.000 1.354 122 E CB 0.174 29.154 29.700 -1.201 0.000 1.336 122 E HN 0.411 nan 8.360 nan 0.000 0.675 123 N N 1.016 119.413 118.700 -0.505 0.000 2.581 123 N HA 0.098 6.488 4.740 2.751 0.000 0.279 123 N C 0.349 175.860 175.510 0.002 0.000 1.124 123 N CA -0.039 52.948 53.050 -0.104 0.000 0.833 123 N CB 1.465 40.063 38.487 0.185 0.000 1.338 123 N HN -0.177 nan 8.380 nan 0.000 0.533 124 R N 3.056 123.501 120.500 -0.092 0.000 2.211 124 R HA 0.068 6.058 4.340 2.751 0.000 0.240 124 R C 0.637 176.837 176.300 -0.168 0.000 1.144 124 R CA 1.618 57.600 56.100 -0.197 0.000 0.992 124 R CB -0.176 29.927 30.300 -0.329 0.000 0.869 124 R HN 0.670 nan 8.270 nan 0.000 0.462 125 L N -0.282 120.913 121.223 -0.047 0.000 2.741 125 L HA 0.208 6.198 4.340 2.751 0.000 0.237 125 L C 0.290 177.167 176.870 0.013 0.000 1.178 125 L CA -0.746 54.045 54.840 -0.081 0.000 0.973 125 L CB -0.159 41.858 42.059 -0.070 0.000 1.255 125 L HN 0.214 nan 8.230 nan 0.000 0.498 126 W N 2.459 123.764 121.300 0.008 0.000 2.264 126 W HA -0.029 6.282 4.660 2.750 0.000 0.331 126 W C 1.042 177.576 176.519 0.026 0.000 1.364 126 W CA 0.352 57.748 57.345 0.085 0.000 1.253 126 W CB 0.745 30.379 29.460 0.290 0.000 1.215 126 W HN 0.243 nan 8.180 nan 0.000 0.561 127 R N 3.613 123.704 120.500 -0.682 0.000 2.164 127 R HA 0.061 6.051 4.340 2.751 0.000 0.198 127 R C 0.591 176.675 176.300 -0.360 0.000 1.028 127 R CA 0.347 56.163 56.100 -0.473 0.000 1.083 127 R CB 0.156 30.137 30.300 -0.532 0.000 1.026 127 R HN 0.351 nan 8.270 nan 0.000 0.514 128 K N 0.698 120.652 120.400 -0.742 0.000 2.440 128 K HA 0.109 6.080 4.320 2.751 0.000 0.252 128 K C 0.505 177.225 176.600 0.200 0.000 1.044 128 K CA 0.147 56.293 56.287 -0.235 0.000 0.962 128 K CB 0.465 32.799 32.500 -0.277 0.000 1.269 128 K HN 0.135 nan 8.250 nan 0.000 0.505 129 T N -1.115 113.576 114.554 0.228 0.000 2.833 129 T HA 0.234 6.234 4.350 2.751 0.000 0.312 129 T C 0.742 175.618 174.700 0.293 0.000 1.085 129 T CA -0.586 61.661 62.100 0.245 0.000 0.955 129 T CB 0.497 69.426 68.868 0.101 0.000 1.353 129 T HN 0.319 nan 8.240 nan 0.000 0.544 130 R N 0.547 121.099 120.500 0.086 0.000 2.662 130 R HA 0.275 6.266 4.340 2.751 0.000 0.396 130 R C 0.396 176.522 176.300 -0.289 0.000 1.096 130 R CA -0.261 55.796 56.100 -0.072 0.000 1.081 130 R CB -0.151 30.082 30.300 -0.112 0.000 1.382 130 R HN 0.842 nan 8.270 nan 0.000 0.580 131 S N -0.519 114.891 115.700 -0.483 0.000 2.576 131 S HA 0.335 6.455 4.470 2.751 0.000 0.276 131 S C 0.585 174.842 174.600 -0.571 0.000 1.339 131 S CA -0.564 56.958 58.200 -1.129 0.000 1.039 131 S CB 1.862 64.606 63.200 -0.760 0.000 0.902 131 S HN -0.083 nan 8.310 nan 0.000 0.516 132 V N 3.036 122.639 119.914 -0.518 0.000 2.439 132 V HA 0.482 6.252 4.120 2.751 0.000 0.282 132 V C 0.783 176.843 176.094 -0.057 0.000 1.039 132 V CA -0.570 61.649 62.300 -0.135 0.000 0.913 132 V CB 1.283 33.118 31.823 0.021 0.000 0.983 132 V HN 1.133 nan 8.190 nan 0.000 0.460 133 T N 0.738 115.279 114.554 -0.021 0.000 2.875 133 T HA 0.307 6.307 4.350 2.751 0.000 0.284 133 T C 1.329 176.040 174.700 0.018 0.000 0.995 133 T CA 0.067 62.177 62.100 0.016 0.000 1.060 133 T CB 1.540 70.418 68.868 0.017 0.000 0.967 133 T HN 0.762 nan 8.240 nan 0.000 0.476 134 S N 2.733 118.455 115.700 0.037 0.000 2.378 134 S HA -0.119 6.001 4.470 2.751 0.000 0.221 134 S C 1.354 175.965 174.600 0.018 0.000 1.037 134 S CA 0.902 59.123 58.200 0.035 0.000 1.069 134 S CB -1.024 62.205 63.200 0.048 0.000 1.006 134 S HN 0.655 nan 8.310 nan 0.000 0.423 135 S N 1.530 117.237 115.700 0.011 0.000 3.266 135 S HA 0.663 6.784 4.470 2.751 0.000 0.209 135 S C -0.318 174.266 174.600 -0.027 0.000 1.409 135 S CA -0.335 57.863 58.200 -0.003 0.000 1.179 135 S CB -0.220 62.982 63.200 0.003 0.000 1.218 135 S HN 0.603 nan 8.310 nan 0.000 0.514 136 S N 0.846 116.527 115.700 -0.031 0.000 2.580 136 S HA 0.353 6.473 4.470 2.751 0.000 0.281 136 S C -0.215 174.362 174.600 -0.039 0.000 1.129 136 S CA -0.589 57.579 58.200 -0.053 0.000 0.862 136 S CB 0.445 63.584 63.200 -0.102 0.000 1.090 136 S HN 0.191 nan 8.310 nan 0.000 0.451 137 L N 1.637 122.838 121.223 -0.037 0.000 2.558 137 L HA 0.287 6.278 4.340 2.751 0.000 0.225 137 L C 0.640 177.496 176.870 -0.022 0.000 1.128 137 L CA 0.572 55.398 54.840 -0.023 0.000 0.868 137 L CB -0.891 41.159 42.059 -0.015 0.000 1.006 137 L HN 0.637 nan 8.230 nan 0.000 0.454 138 c N 0.082 118.660 118.600 -0.037 0.000 2.536 138 c HA 0.437 6.657 4.570 2.751 0.000 0.396 138 c C 0.819 174.904 174.090 -0.007 0.000 1.279 138 c CA -0.834 55.484 56.329 -0.017 0.000 2.148 138 c CB 1.958 44.434 42.510 -0.056 0.000 2.584 138 c HN 0.093 nan 8.230 nan 0.000 0.579 139 V N 3.941 123.891 119.914 0.060 0.000 2.769 139 V HA 0.935 6.705 4.120 2.751 0.000 0.312 139 V C 0.207 176.433 176.094 0.220 0.000 1.058 139 V CA 1.162 63.495 62.300 0.056 0.000 0.952 139 V CB 1.356 33.138 31.823 -0.067 0.000 1.019 139 V HN 1.574 nan 8.190 nan 0.000 0.445 140 G N 3.560 112.442 108.800 0.138 0.000 2.692 140 G HA2 0.103 5.713 3.960 2.751 0.000 0.686 140 G HA3 0.103 5.713 3.960 2.751 0.000 0.686 140 G C -1.279 173.726 174.900 0.176 0.000 1.243 140 G CA -0.310 44.908 45.100 0.197 0.000 0.782 140 G HN 1.429 nan 8.290 nan 0.000 0.625 141 V N 1.439 121.415 119.914 0.104 0.000 2.876 141 V HA 0.572 6.342 4.120 2.751 0.000 0.312 141 V C -0.332 175.787 176.094 0.041 0.000 1.085 141 V CA -0.624 61.709 62.300 0.055 0.000 0.945 141 V CB 2.021 33.797 31.823 -0.078 0.000 1.017 141 V HN 0.972 nan 8.190 nan 0.000 0.428 142 D N 2.799 123.226 120.400 0.044 0.000 2.344 142 D HA 0.278 6.569 4.640 2.751 0.000 0.253 142 D C 1.011 177.417 176.300 0.176 0.000 1.255 142 D CA 0.303 54.378 54.000 0.124 0.000 0.894 142 D CB 1.765 42.644 40.800 0.131 0.000 1.067 142 D HN 0.671 nan 8.370 nan 0.000 0.492 143 A N 4.463 127.404 122.820 0.202 0.000 2.131 143 A HA -0.218 5.752 4.320 2.751 0.000 0.220 143 A C 1.708 179.520 177.584 0.381 0.000 1.158 143 A CA 0.883 53.042 52.037 0.203 0.000 0.665 143 A CB -0.240 18.873 19.000 0.189 0.000 0.795 143 A HN 0.538 nan 8.150 nan 0.000 0.460 144 N N -0.644 118.277 118.700 0.369 0.000 2.327 144 N HA 0.084 6.474 4.740 2.751 0.000 0.231 144 N C 0.751 176.484 175.510 0.372 0.000 1.130 144 N CA 0.065 53.352 53.050 0.394 0.000 0.845 144 N CB 0.043 38.672 38.487 0.236 0.000 1.073 144 N HN 0.225 nan 8.380 nan 0.000 0.496 145 R N -1.045 119.674 120.500 0.366 0.000 2.539 145 R HA 0.210 6.201 4.340 2.751 0.000 0.342 145 R C 0.436 176.938 176.300 0.337 0.000 0.941 145 R CA -0.111 56.163 56.100 0.289 0.000 1.146 145 R CB -0.366 30.050 30.300 0.193 0.000 1.541 145 R HN 0.253 nan 8.270 nan 0.000 0.525 146 N N -0.202 118.704 118.700 0.342 0.000 2.280 146 N HA 0.010 6.401 4.740 2.751 0.000 0.192 146 N C -0.571 174.956 175.510 0.028 0.000 1.109 146 N CA -0.065 53.097 53.050 0.187 0.000 0.855 146 N CB 0.440 38.888 38.487 -0.064 0.000 0.974 146 N HN -0.030 nan 8.380 nan 0.000 0.482 147 W N 1.074 122.401 121.300 0.046 0.000 2.215 147 W HA 0.197 6.441 4.660 2.641 0.000 0.342 147 W C 0.549 177.067 176.519 -0.002 0.000 1.237 147 W CA -0.576 56.717 57.345 -0.086 0.000 1.283 147 W CB 0.229 29.647 29.460 -0.071 0.000 1.131 147 W HN -0.045 nan 8.180 nan 0.000 0.606 148 D N 1.632 122.122 120.400 0.149 0.000 2.608 148 D HA 0.384 6.675 4.640 2.751 0.000 0.224 148 D C -0.835 175.620 176.300 0.257 0.000 1.123 148 D CA 0.189 54.283 54.000 0.157 0.000 1.030 148 D CB -0.576 40.287 40.800 0.106 0.000 1.093 148 D HN 0.367 nan 8.370 nan 0.000 0.497 149 A N 1.377 124.274 122.820 0.128 0.000 2.768 149 A HA 0.578 6.548 4.320 2.751 0.000 0.298 149 A C 0.897 178.112 177.584 -0.616 0.000 1.159 149 A CA -0.305 51.630 52.037 -0.169 0.000 0.783 149 A CB 0.459 19.501 19.000 0.069 0.000 1.333 149 A HN 0.521 nan 8.150 nan 0.000 0.412 150 G N 0.887 109.221 108.800 -0.777 0.000 2.198 150 G HA2 -0.220 5.391 3.960 2.751 0.000 0.260 150 G HA3 -0.220 5.391 3.960 2.751 0.000 0.260 150 G C 0.131 174.902 174.900 -0.214 0.000 1.025 150 G CA 0.412 45.118 45.100 -0.657 0.000 0.769 150 G HN 1.775 nan 8.290 nan 0.000 0.507 151 F N 0.864 120.678 119.950 -0.225 0.000 2.623 151 F HA 0.361 6.543 4.527 2.759 0.000 0.383 151 F C 1.591 177.251 175.800 -0.232 0.000 1.077 151 F CA 1.568 59.460 58.000 -0.180 0.000 1.268 151 F CB 0.421 39.335 39.000 -0.144 0.000 1.053 151 F HN 1.138 nan 8.300 nan 0.000 0.571 152 G N 3.855 111.884 108.800 -1.285 0.000 2.179 152 G HA2 -0.309 5.301 3.960 2.751 0.000 0.260 152 G HA3 -0.309 5.301 3.960 2.751 0.000 0.260 152 G C 0.590 175.253 174.900 -0.396 0.000 0.977 152 G CA 0.365 44.799 45.100 -1.110 0.000 0.641 152 G HN 0.702 nan 8.290 nan 0.000 0.533 153 K N 0.540 120.797 120.400 -0.238 0.000 2.155 153 K HA 0.667 6.637 4.320 2.751 0.000 0.237 153 K C 1.142 177.722 176.600 -0.034 0.000 1.040 153 K CA -0.242 55.996 56.287 -0.081 0.000 0.912 153 K CB 0.445 32.938 32.500 -0.011 0.000 1.137 153 K HN 0.623 nan 8.250 nan 0.000 0.498 154 A N 0.090 122.912 122.820 0.004 0.000 2.587 154 A HA 0.302 6.272 4.320 2.751 0.000 0.235 154 A C 1.005 178.605 177.584 0.027 0.000 1.044 154 A CA 1.124 53.169 52.037 0.013 0.000 0.754 154 A CB -0.877 18.133 19.000 0.018 0.000 0.968 154 A HN 0.882 nan 8.150 nan 0.000 0.509 155 G N -0.194 108.612 108.800 0.011 0.000 2.154 155 G HA2 0.391 6.001 3.960 2.751 0.000 0.186 155 G HA3 0.391 6.001 3.960 2.751 0.000 0.186 155 G C 0.113 175.020 174.900 0.012 0.000 1.000 155 G CA 0.433 45.540 45.100 0.012 0.000 0.664 155 G HN 2.492 nan 8.290 nan 0.000 0.513 156 A N -1.128 121.703 122.820 0.018 0.000 2.610 156 A HA 0.943 6.914 4.320 2.751 0.000 0.291 156 A C -0.344 177.270 177.584 0.050 0.000 1.086 156 A CA 0.474 52.542 52.037 0.052 0.000 0.677 156 A CB 1.299 20.364 19.000 0.109 0.000 1.278 156 A HN 1.679 nan 8.150 nan 0.000 0.414 157 S N -0.503 115.192 115.700 -0.007 0.000 2.501 157 S HA 0.543 6.663 4.470 2.751 0.000 0.301 157 S C 0.940 175.395 174.600 -0.241 0.000 1.096 157 S CA 0.248 58.411 58.200 -0.062 0.000 1.063 157 S CB 1.243 64.416 63.200 -0.045 0.000 1.042 157 S HN 1.700 nan 8.310 nan 0.000 0.494 158 S N 2.388 118.002 115.700 -0.142 0.000 2.575 158 S HA 0.160 6.280 4.470 2.751 0.000 0.215 158 S C 0.660 175.231 174.600 -0.048 0.000 0.966 158 S CA -0.219 57.905 58.200 -0.127 0.000 0.911 158 S CB -0.054 63.179 63.200 0.055 0.000 0.780 158 S HN 0.559 nan 8.310 nan 0.000 0.514 159 S N 2.547 118.172 115.700 -0.125 0.000 2.452 159 S HA 0.417 6.537 4.470 2.751 0.000 0.284 159 S C -1.917 172.294 174.600 -0.647 0.000 1.171 159 S CA -1.615 56.420 58.200 -0.276 0.000 1.064 159 S CB 1.025 64.123 63.200 -0.170 0.000 0.967 159 S HN 0.016 nan 8.310 nan 0.000 0.484 160 P HA -0.029 nan 4.420 nan 0.000 0.219 160 P C 0.851 177.811 177.300 -0.567 0.000 1.146 160 P CA 0.966 63.256 63.100 -1.350 0.000 0.808 160 P CB 0.033 31.275 31.700 -0.763 0.000 0.779 161 c N -2.076 116.324 118.600 -0.333 0.000 2.539 161 c HA 0.145 6.365 4.570 2.751 0.000 0.268 161 c C 1.559 175.573 174.090 -0.128 0.000 1.395 161 c CA -0.079 56.152 56.329 -0.164 0.000 1.757 161 c CB -1.521 40.920 42.510 -0.115 0.000 1.851 161 c HN 0.212 nan 8.230 nan 0.000 0.545 162 S N 0.928 116.542 115.700 -0.144 0.000 2.576 162 S HA 0.051 6.171 4.470 2.751 0.000 0.276 162 S C 1.239 175.789 174.600 -0.083 0.000 1.339 162 S CA -0.123 58.022 58.200 -0.092 0.000 1.039 162 S CB 0.489 63.646 63.200 -0.070 0.000 0.902 162 S HN 0.425 nan 8.310 nan 0.000 0.516 163 E N 1.949 122.082 120.200 -0.112 0.000 2.268 163 E HA -0.079 5.921 4.350 2.751 0.000 0.195 163 E C 1.303 177.834 176.600 -0.115 0.000 0.995 163 E CA 1.300 57.601 56.400 -0.166 0.000 0.836 163 E CB -0.193 29.402 29.700 -0.174 0.000 0.763 163 E HN 0.832 nan 8.360 nan 0.000 0.491 164 T N -2.022 112.497 114.554 -0.058 0.000 3.269 164 T HA 0.060 6.060 4.350 2.751 0.000 0.269 164 T C 0.134 174.850 174.700 0.026 0.000 0.993 164 T CA -0.686 61.405 62.100 -0.014 0.000 0.909 164 T CB -0.667 68.179 68.868 -0.037 0.000 1.115 164 T HN -0.066 nan 8.240 nan 0.000 0.543 165 Y N 4.302 124.526 120.300 -0.126 0.000 2.632 165 Y HA 0.155 6.361 4.550 2.760 0.000 0.329 165 Y C 1.285 177.118 175.900 -0.112 0.000 1.174 165 Y CA -0.806 57.178 58.100 -0.193 0.000 1.469 165 Y CB 0.435 38.794 38.460 -0.168 0.000 1.242 165 Y HN 0.517 nan 8.280 nan 0.000 0.540 166 H N 3.468 122.307 119.070 -0.386 0.000 2.551 166 H HA 0.434 6.644 4.556 2.755 0.000 0.266 166 H C 0.999 176.048 175.328 -0.465 0.000 0.964 166 H CA -0.267 55.566 56.048 -0.358 0.000 1.180 166 H CB -0.348 29.186 29.762 -0.380 0.000 1.408 166 H HN 0.903 nan 8.280 nan 0.000 0.563 167 G N 0.438 108.543 108.800 -1.158 0.000 2.712 167 G HA2 -0.254 5.356 3.960 2.751 0.000 0.683 167 G HA3 -0.254 5.356 3.960 2.751 0.000 0.683 167 G C 0.401 175.253 174.900 -0.080 0.000 1.320 167 G CA -0.244 44.408 45.100 -0.746 0.000 0.847 167 G HN 0.317 nan 8.290 nan 0.000 0.553 168 K N -0.565 119.790 120.400 -0.076 0.000 2.032 168 K HA 0.010 5.981 4.320 2.751 0.000 0.209 168 K C 0.966 177.697 176.600 0.219 0.000 1.048 168 K CA 2.444 58.781 56.287 0.082 0.000 0.927 168 K CB -0.141 32.348 32.500 -0.019 0.000 0.712 168 K HN 0.835 nan 8.250 nan 0.000 0.441 169 Y N -3.477 116.849 120.300 0.044 0.000 2.656 169 Y HA 0.571 6.764 4.550 2.738 0.000 0.334 169 Y C -1.139 174.263 175.900 -0.829 0.000 1.179 169 Y CA -2.086 55.830 58.100 -0.307 0.000 1.050 169 Y CB 0.659 38.992 38.460 -0.212 0.000 1.308 169 Y HN -0.120 nan 8.280 nan 0.000 0.456 170 A N 1.679 123.658 122.820 -1.402 0.000 2.565 170 A HA 0.232 6.202 4.320 2.751 0.000 0.237 170 A C 0.482 177.804 177.584 -0.436 0.000 1.053 170 A CA 0.705 52.084 52.037 -1.096 0.000 0.755 170 A CB -1.171 17.314 19.000 -0.859 0.000 0.980 170 A HN 1.090 nan 8.150 nan 0.000 0.506 171 N N 0.192 118.626 118.700 -0.443 0.000 2.800 171 N HA -0.264 6.126 4.740 2.751 0.000 0.250 171 N C 1.099 176.444 175.510 -0.275 0.000 1.078 171 N CA 0.740 53.556 53.050 -0.391 0.000 0.804 171 N CB -1.369 36.928 38.487 -0.316 0.000 1.135 171 N HN 0.971 nan 8.380 nan 0.000 0.565 172 S N -0.605 114.854 115.700 -0.402 0.000 2.423 172 S HA -0.102 6.019 4.470 2.751 0.000 0.231 172 S C 0.636 175.067 174.600 -0.281 0.000 1.014 172 S CA 0.711 58.594 58.200 -0.529 0.000 0.965 172 S CB 0.223 62.821 63.200 -1.004 0.000 0.785 172 S HN 0.198 nan 8.310 nan 0.000 0.495 173 E N 1.617 121.662 120.200 -0.258 0.000 2.223 173 E HA 0.199 6.199 4.350 2.751 0.000 0.282 173 E C 0.956 177.474 176.600 -0.137 0.000 1.046 173 E CA -0.142 56.161 56.400 -0.161 0.000 0.857 173 E CB 1.604 31.213 29.700 -0.151 0.000 1.055 173 E HN 0.114 nan 8.360 nan 0.000 0.409 174 V N 3.841 123.730 119.914 -0.042 0.000 2.568 174 V HA -0.298 5.473 4.120 2.751 0.000 0.253 174 V C 1.334 177.398 176.094 -0.049 0.000 1.072 174 V CA 2.055 64.337 62.300 -0.031 0.000 1.084 174 V CB -0.019 31.823 31.823 0.032 0.000 0.676 174 V HN 0.534 nan 8.190 nan 0.000 0.469 175 E N -0.298 119.885 120.200 -0.029 0.000 2.204 175 E HA -0.124 5.877 4.350 2.751 0.000 0.194 175 E C 2.011 178.556 176.600 -0.091 0.000 0.989 175 E CA 1.482 57.878 56.400 -0.006 0.000 0.824 175 E CB -0.221 29.511 29.700 0.053 0.000 0.756 175 E HN 0.573 nan 8.360 nan 0.000 0.477 176 V N 0.401 120.161 119.914 -0.257 0.000 2.426 176 V HA -0.117 5.654 4.120 2.751 0.000 0.242 176 V C 2.083 177.800 176.094 -0.629 0.000 1.036 176 V CA 1.228 63.157 62.300 -0.618 0.000 1.044 176 V CB -0.299 30.961 31.823 -0.938 0.000 0.688 176 V HN 0.087 nan 8.190 nan 0.000 0.462 177 K N 1.033 121.176 120.400 -0.428 0.000 2.152 177 K HA -0.125 5.845 4.320 2.751 0.000 0.206 177 K C 2.232 178.716 176.600 -0.193 0.000 1.048 177 K CA 1.738 57.835 56.287 -0.317 0.000 0.933 177 K CB -0.643 31.742 32.500 -0.192 0.000 0.721 177 K HN 0.403 nan 8.250 nan 0.000 0.447 178 S N 0.189 115.814 115.700 -0.125 0.000 2.382 178 S HA -0.044 6.077 4.470 2.751 0.000 0.228 178 S C 1.821 176.424 174.600 0.006 0.000 1.027 178 S CA 1.338 59.524 58.200 -0.024 0.000 0.991 178 S CB -0.247 62.958 63.200 0.008 0.000 0.823 178 S HN 0.287 nan 8.310 nan 0.000 0.469 179 I N 0.699 121.229 120.570 -0.067 0.000 2.277 179 I HA -0.095 5.726 4.170 2.751 0.000 0.243 179 I C 2.175 178.227 176.117 -0.108 0.000 1.094 179 I CA 0.676 61.932 61.300 -0.075 0.000 1.393 179 I CB -0.514 37.496 38.000 0.016 0.000 1.078 179 I HN 0.118 nan 8.210 nan 0.000 0.417 180 V N 1.211 120.959 119.914 -0.276 0.000 2.282 180 V HA -0.338 5.432 4.120 2.751 0.000 0.249 180 V C 2.120 178.214 176.094 -0.000 0.000 1.057 180 V CA 2.174 64.291 62.300 -0.305 0.000 1.032 180 V CB -0.678 30.819 31.823 -0.543 0.000 0.645 180 V HN 0.418 nan 8.190 nan 0.000 0.447 181 D N -0.867 119.534 120.400 0.002 0.000 2.097 181 D HA -0.169 6.122 4.640 2.751 0.000 0.195 181 D C 1.892 178.274 176.300 0.135 0.000 0.989 181 D CA 1.330 55.373 54.000 0.072 0.000 0.827 181 D CB -0.359 40.477 40.800 0.061 0.000 0.966 181 D HN 0.463 nan 8.370 nan 0.000 0.456 182 F N 1.355 121.322 119.950 0.029 0.000 2.102 182 F HA -0.224 5.947 4.527 2.741 0.000 0.298 182 F C 2.239 178.109 175.800 0.117 0.000 1.105 182 F CA 1.118 59.164 58.000 0.077 0.000 1.239 182 F CB -0.136 38.907 39.000 0.071 0.000 0.991 182 F HN -0.219 nan 8.300 nan 0.000 0.474 183 V N 0.473 120.478 119.914 0.152 0.000 2.358 183 V HA -0.296 5.474 4.120 2.751 0.000 0.246 183 V C 2.326 178.543 176.094 0.205 0.000 1.047 183 V CA 2.171 64.535 62.300 0.106 0.000 1.035 183 V CB -0.646 31.192 31.823 0.026 0.000 0.658 183 V HN 0.268 nan 8.190 nan 0.000 0.452 184 K N -0.018 120.501 120.400 0.200 0.000 2.057 184 K HA -0.144 5.826 4.320 2.751 0.000 0.206 184 K C 2.070 178.723 176.600 0.088 0.000 1.050 184 K CA 1.483 57.865 56.287 0.157 0.000 0.935 184 K CB -0.243 32.358 32.500 0.168 0.000 0.715 184 K HN 0.382 nan 8.250 nan 0.000 0.439 185 N N 0.327 119.053 118.700 0.043 0.000 2.188 185 N HA -0.163 6.228 4.740 2.751 0.000 0.184 185 N C 1.644 177.124 175.510 -0.049 0.000 1.018 185 N CA 1.198 54.238 53.050 -0.016 0.000 0.858 185 N CB -0.328 38.131 38.487 -0.047 0.000 0.989 185 N HN 0.327 nan 8.380 nan 0.000 0.426 186 H N -0.491 118.479 119.070 -0.167 0.000 2.293 186 H HA 0.008 6.212 4.556 2.746 0.000 0.300 186 H C 1.372 176.663 175.328 -0.063 0.000 1.082 186 H CA 2.245 58.189 56.048 -0.174 0.000 1.308 186 H CB -0.397 29.266 29.762 -0.166 0.000 1.375 186 H HN 0.275 nan 8.280 nan 0.000 0.495 187 G N -0.159 108.760 108.800 0.199 0.000 2.189 187 G HA2 -0.372 5.238 3.960 2.751 0.000 0.267 187 G HA3 -0.372 5.238 3.960 2.751 0.000 0.267 187 G C 0.729 175.721 174.900 0.153 0.000 0.975 187 G CA 0.806 45.982 45.100 0.127 0.000 0.644 187 G HN 0.590 nan 8.290 nan 0.000 0.537 188 N N -0.529 118.360 118.700 0.315 0.000 2.497 188 N HA 0.392 6.782 4.740 2.751 0.000 0.284 188 N C -0.395 175.211 175.510 0.161 0.000 1.459 188 N CA -0.562 52.606 53.050 0.196 0.000 0.899 188 N CB 0.025 38.537 38.487 0.041 0.000 1.316 188 N HN 0.187 nan 8.380 nan 0.000 0.500 189 F N 0.637 120.728 119.950 0.236 0.000 2.396 189 F HA 0.325 6.509 4.527 2.760 0.000 0.343 189 F C 1.654 177.578 175.800 0.207 0.000 1.104 189 F CA -0.225 57.891 58.000 0.192 0.000 1.161 189 F CB 1.364 40.476 39.000 0.187 0.000 1.146 189 F HN -0.140 nan 8.300 nan 0.000 0.522 190 K N 1.992 122.635 120.400 0.406 0.000 2.370 190 K HA 0.411 6.381 4.320 2.751 0.000 0.194 190 K C -0.062 176.833 176.600 0.491 0.000 1.070 190 K CA 0.262 56.772 56.287 0.370 0.000 0.998 190 K CB 0.734 33.410 32.500 0.294 0.000 0.911 190 K HN 0.517 nan 8.250 nan 0.000 0.533 191 A N 0.780 123.923 122.820 0.537 0.000 2.475 191 A HA 0.727 6.697 4.320 2.751 0.000 0.301 191 A C -1.799 176.176 177.584 0.653 0.000 1.059 191 A CA -0.572 51.815 52.037 0.583 0.000 0.710 191 A CB 1.238 20.536 19.000 0.497 0.000 1.288 191 A HN 0.104 nan 8.150 nan 0.000 0.408 192 F N 2.274 122.495 119.950 0.452 0.000 2.745 192 F HA 0.634 6.844 4.527 2.806 0.000 0.343 192 F C -1.950 174.136 175.800 0.478 0.000 1.196 192 F CA -0.697 57.577 58.000 0.457 0.000 1.021 192 F CB 1.343 40.505 39.000 0.271 0.000 1.297 192 F HN 0.348 nan 8.300 nan 0.000 0.486 193 L N 4.529 125.964 121.223 0.352 0.000 2.333 193 L HA 0.547 6.537 4.340 2.751 0.000 0.280 193 L C -0.223 176.811 176.870 0.273 0.000 1.004 193 L CA -0.587 54.507 54.840 0.423 0.000 0.820 193 L CB 1.724 44.060 42.059 0.461 0.000 1.247 193 L HN 0.527 nan 8.230 nan 0.000 0.416 194 S N 4.269 120.205 115.700 0.394 0.000 2.530 194 S HA 0.715 6.835 4.470 2.751 0.000 0.322 194 S C -0.521 174.346 174.600 0.444 0.000 1.085 194 S CA -0.617 57.795 58.200 0.354 0.000 1.096 194 S CB 0.343 63.796 63.200 0.422 0.000 0.988 194 S HN 0.337 nan 8.310 nan 0.000 0.466 195 I N 5.973 126.722 120.570 0.297 0.000 2.353 195 I HA 0.472 6.292 4.170 2.751 0.000 0.293 195 I C 0.753 176.980 176.117 0.183 0.000 0.992 195 I CA -0.236 61.248 61.300 0.305 0.000 1.268 195 I CB 0.561 38.655 38.000 0.156 0.000 1.387 195 I HN 0.715 nan 8.210 nan 0.000 0.478 196 H N 3.049 122.279 119.070 0.267 0.000 2.960 196 H HA 0.686 6.890 4.556 2.746 0.000 0.303 196 H C -0.559 174.943 175.328 0.291 0.000 1.412 196 H CA -0.674 55.539 56.048 0.275 0.000 1.227 196 H CB 2.495 32.421 29.762 0.274 0.000 1.912 196 H HN 0.626 nan 8.280 nan 0.000 0.583 197 S N -0.118 115.873 115.700 0.486 0.000 2.547 197 S HA 0.496 6.616 4.470 2.751 0.000 0.270 197 S C -1.591 173.266 174.600 0.428 0.000 1.150 197 S CA -0.839 57.607 58.200 0.411 0.000 0.850 197 S CB 1.747 65.197 63.200 0.416 0.000 1.118 197 S HN 0.653 nan 8.310 nan 0.000 0.461 198 Y N -0.388 119.977 120.300 0.109 0.000 2.833 198 Y HA 0.890 7.091 4.550 2.752 0.000 0.319 198 Y C 0.878 176.750 175.900 -0.048 0.000 1.254 198 Y CA -0.430 57.668 58.100 -0.003 0.000 1.138 198 Y CB 0.710 39.084 38.460 -0.143 0.000 1.352 198 Y HN 1.720 nan 8.280 nan 0.000 0.546 199 S N -2.232 113.482 115.700 0.024 0.000 1.875 199 S HA -0.223 5.898 4.470 2.751 0.000 0.246 199 S C -0.444 174.046 174.600 -0.184 0.000 1.388 199 S CA 0.126 58.270 58.200 -0.094 0.000 1.075 199 S CB -2.485 60.551 63.200 -0.274 0.000 1.379 199 S HN 1.102 nan 8.310 nan 0.000 0.641 200 Q N 0.877 120.503 119.800 -0.291 0.000 2.436 200 Q HA -0.102 5.888 4.340 2.751 0.000 0.362 200 Q C -0.714 174.821 176.000 -0.777 0.000 1.423 200 Q CA 1.410 56.680 55.803 -0.888 0.000 1.014 200 Q CB -1.588 26.665 28.738 -0.808 0.000 1.177 200 Q HN 0.807 nan 8.270 nan 0.000 0.324 201 L N 1.005 122.025 121.223 -0.338 0.000 2.393 201 L HA 0.717 6.708 4.340 2.751 0.000 0.260 201 L C -0.555 176.461 176.870 0.243 0.000 1.002 201 L CA -0.928 53.923 54.840 0.018 0.000 0.818 201 L CB 1.915 43.940 42.059 -0.057 0.000 1.369 201 L HN 0.291 nan 8.230 nan 0.000 0.412 202 L N 3.583 124.930 121.223 0.205 0.000 2.342 202 L HA 0.618 6.608 4.340 2.751 0.000 0.276 202 L C -1.341 175.583 176.870 0.089 0.000 0.997 202 L CA -0.396 54.439 54.840 -0.008 0.000 0.838 202 L CB 1.398 43.374 42.059 -0.139 0.000 1.224 202 L HN 0.515 nan 8.230 nan 0.000 0.416 203 L N 4.712 125.978 121.223 0.072 0.000 2.342 203 L HA 0.585 6.576 4.340 2.751 0.000 0.271 203 L C -0.970 175.985 176.870 0.142 0.000 1.008 203 L CA -0.830 54.022 54.840 0.020 0.000 0.818 203 L CB 1.821 43.834 42.059 -0.078 0.000 1.296 203 L HN 0.447 nan 8.230 nan 0.000 0.427 204 Y N 0.186 120.484 120.300 -0.003 0.000 2.633 204 Y HA 0.794 6.991 4.550 2.746 0.000 0.339 204 Y C -2.840 172.902 175.900 -0.263 0.000 1.045 204 Y CA -3.606 54.364 58.100 -0.216 0.000 1.098 204 Y CB 0.154 38.416 38.460 -0.328 0.000 1.296 204 Y HN 0.278 nan 8.280 nan 0.000 0.494 205 P HA 0.090 nan 4.420 nan 0.000 0.269 205 P C -1.334 175.729 177.300 -0.396 0.000 1.217 205 P CA 0.463 63.325 63.100 -0.396 0.000 0.783 205 P CB 0.328 31.526 31.700 -0.837 0.000 0.898 206 Y N -0.888 119.291 120.300 -0.202 0.000 2.631 206 Y HA 0.558 6.749 4.550 2.736 0.000 0.328 206 Y C 1.751 177.559 175.900 -0.153 0.000 1.118 206 Y CA -0.366 57.617 58.100 -0.195 0.000 1.206 206 Y CB 1.299 39.542 38.460 -0.362 0.000 1.337 206 Y HN 0.389 nan 8.280 nan 0.000 0.515 207 G N -0.962 107.926 108.800 0.147 0.000 2.728 207 G HA2 -0.108 5.503 3.960 2.751 0.000 0.203 207 G HA3 -0.108 5.503 3.960 2.751 0.000 0.203 207 G C 0.808 175.784 174.900 0.126 0.000 1.073 207 G CA 0.159 45.326 45.100 0.111 0.000 0.778 207 G HN 0.753 nan 8.290 nan 0.000 0.553 208 Y N 0.406 120.745 120.300 0.064 0.000 2.517 208 Y HA 0.470 6.679 4.550 2.764 0.000 0.281 208 Y C 0.701 176.583 175.900 -0.030 0.000 1.125 208 Y CA 0.336 58.442 58.100 0.010 0.000 1.283 208 Y CB -0.089 38.366 38.460 -0.008 0.000 1.042 208 Y HN 0.017 nan 8.280 nan 0.000 0.547 209 T N -0.084 114.140 114.554 -0.550 0.000 2.903 209 T HA 0.294 6.294 4.350 2.751 0.000 0.299 209 T C 0.790 175.364 174.700 -0.211 0.000 1.093 209 T CA -0.031 61.825 62.100 -0.407 0.000 1.002 209 T CB 1.548 70.005 68.868 -0.686 0.000 1.127 209 T HN 0.278 nan 8.240 nan 0.000 0.488 210 T N 0.608 115.095 114.554 -0.111 0.000 3.113 210 T HA 0.124 6.125 4.350 2.751 0.000 0.256 210 T C 0.878 175.561 174.700 -0.029 0.000 1.131 210 T CA 0.176 62.244 62.100 -0.053 0.000 1.074 210 T CB -0.175 68.674 68.868 -0.032 0.000 0.944 210 T HN 0.664 nan 8.240 nan 0.000 0.516 211 Q N 1.712 121.487 119.800 -0.042 0.000 2.330 211 Q HA 0.161 6.151 4.340 2.751 0.000 0.279 211 Q C -0.843 175.215 176.000 0.096 0.000 1.024 211 Q CA -0.006 55.808 55.803 0.018 0.000 0.900 211 Q CB 0.420 29.159 28.738 0.001 0.000 1.221 211 Q HN 0.300 nan 8.270 nan 0.000 0.396 212 S N 4.094 119.834 115.700 0.067 0.000 2.537 212 S HA 0.325 6.445 4.470 2.751 0.000 0.275 212 S C 0.205 174.826 174.600 0.036 0.000 1.272 212 S CA -0.758 57.467 58.200 0.041 0.000 1.050 212 S CB 0.382 63.596 63.200 0.025 0.000 0.961 212 S HN 0.607 nan 8.310 nan 0.000 0.496 213 I N 1.411 121.923 120.570 -0.097 0.000 2.754 213 I HA 0.264 6.084 4.170 2.751 0.000 0.285 213 I C -1.462 174.638 176.117 -0.029 0.000 1.166 213 I CA -1.714 59.496 61.300 -0.150 0.000 1.417 213 I CB 0.278 37.912 38.000 -0.611 0.000 1.382 213 I HN 0.389 nan 8.210 nan 0.000 0.588 214 P HA -0.118 nan 4.420 nan 0.000 0.225 214 P C 0.288 177.595 177.300 0.012 0.000 1.148 214 P CA 1.196 64.322 63.100 0.043 0.000 0.779 214 P CB 0.047 31.783 31.700 0.060 0.000 0.780 215 D N -0.248 120.153 120.400 0.003 0.000 2.491 215 D HA 0.015 6.306 4.640 2.751 0.000 0.228 215 D C 1.698 177.913 176.300 -0.143 0.000 1.183 215 D CA -0.231 53.740 54.000 -0.049 0.000 0.827 215 D CB 0.290 41.073 40.800 -0.028 0.000 0.989 215 D HN 0.063 nan 8.370 nan 0.000 0.494 216 K N 1.015 121.335 120.400 -0.133 0.000 2.020 216 K HA -0.132 5.838 4.320 2.751 0.000 0.212 216 K C 1.567 178.070 176.600 -0.162 0.000 1.050 216 K CA 1.281 57.469 56.287 -0.164 0.000 0.929 216 K CB -0.311 32.159 32.500 -0.049 0.000 0.714 216 K HN 0.057 nan 8.250 nan 0.000 0.443 217 T N 1.112 115.620 114.554 -0.077 0.000 2.652 217 T HA -0.193 5.807 4.350 2.751 0.000 0.267 217 T C 1.849 176.512 174.700 -0.063 0.000 1.039 217 T CA 1.929 64.001 62.100 -0.047 0.000 1.153 217 T CB -0.220 68.640 68.868 -0.014 0.000 0.863 217 T HN 0.484 nan 8.240 nan 0.000 0.428 218 E N 0.264 120.432 120.200 -0.052 0.000 2.051 218 E HA -0.135 5.866 4.350 2.751 0.000 0.192 218 E C 2.103 178.662 176.600 -0.068 0.000 0.991 218 E CA 0.879 57.270 56.400 -0.017 0.000 0.799 218 E CB -0.145 29.596 29.700 0.067 0.000 0.748 218 E HN 0.210 nan 8.360 nan 0.000 0.449 219 L N 2.003 123.136 121.223 -0.150 0.000 2.083 219 L HA -0.172 5.819 4.340 2.751 0.000 0.209 219 L C 2.277 178.991 176.870 -0.260 0.000 1.083 219 L CA 1.523 56.260 54.840 -0.172 0.000 0.752 219 L CB -0.956 40.788 42.059 -0.524 0.000 0.899 219 L HN 0.304 nan 8.230 nan 0.000 0.433 220 N N -0.577 117.904 118.700 -0.364 0.000 2.142 220 N HA -0.243 6.148 4.740 2.751 0.000 0.186 220 N C 1.903 177.369 175.510 -0.073 0.000 1.023 220 N CA 1.180 54.150 53.050 -0.133 0.000 0.852 220 N CB 0.200 38.696 38.487 0.015 0.000 0.998 220 N HN 0.334 nan 8.380 nan 0.000 0.424 221 Q N 0.835 120.577 119.800 -0.098 0.000 2.119 221 Q HA -0.001 5.989 4.340 2.751 0.000 0.201 221 Q C 1.987 177.859 176.000 -0.214 0.000 0.972 221 Q CA 1.101 56.833 55.803 -0.119 0.000 0.847 221 Q CB -0.284 28.404 28.738 -0.084 0.000 0.903 221 Q HN 0.159 nan 8.270 nan 0.000 0.433 222 V N 0.672 120.439 119.914 -0.245 0.000 2.295 222 V HA -0.255 5.516 4.120 2.751 0.000 0.246 222 V C 2.281 178.155 176.094 -0.367 0.000 1.049 222 V CA 1.761 63.863 62.300 -0.330 0.000 1.024 222 V CB -1.264 30.406 31.823 -0.255 0.000 0.648 222 V HN 0.515 nan 8.190 nan 0.000 0.447 223 A N -0.221 122.391 122.820 -0.347 0.000 1.883 223 A HA -0.297 5.674 4.320 2.751 0.000 0.217 223 A C 2.338 179.499 177.584 -0.705 0.000 1.186 223 A CA 2.331 54.088 52.037 -0.465 0.000 0.624 223 A CB -0.557 18.346 19.000 -0.161 0.000 0.822 223 A HN 0.527 nan 8.150 nan 0.000 0.444 224 K N -0.199 119.691 120.400 -0.850 0.000 2.044 224 K HA -0.159 5.811 4.320 2.751 0.000 0.210 224 K C 2.224 178.591 176.600 -0.389 0.000 1.049 224 K CA 1.837 57.642 56.287 -0.803 0.000 0.927 224 K CB -0.225 32.050 32.500 -0.375 0.000 0.713 224 K HN 0.446 nan 8.250 nan 0.000 0.443 225 S N 0.398 115.919 115.700 -0.298 0.000 2.368 225 S HA -0.115 6.005 4.470 2.751 0.000 0.224 225 S C 2.012 176.487 174.600 -0.207 0.000 1.029 225 S CA 1.099 59.175 58.200 -0.206 0.000 0.988 225 S CB -0.227 62.864 63.200 -0.183 0.000 0.838 225 S HN 0.529 nan 8.310 nan 0.000 0.462 226 A N 1.122 123.785 122.820 -0.262 0.000 1.902 226 A HA -0.027 5.943 4.320 2.751 0.000 0.217 226 A C 2.320 179.791 177.584 -0.187 0.000 1.181 226 A CA 1.364 53.270 52.037 -0.218 0.000 0.623 226 A CB -0.854 17.989 19.000 -0.260 0.000 0.818 226 A HN 0.340 nan 8.150 nan 0.000 0.443 227 V N -0.194 119.585 119.914 -0.226 0.000 2.407 227 V HA -0.231 5.539 4.120 2.751 0.000 0.248 227 V C 3.018 179.061 176.094 -0.085 0.000 1.055 227 V CA 1.849 64.058 62.300 -0.151 0.000 1.049 227 V CB -1.087 30.690 31.823 -0.078 0.000 0.662 227 V HN 0.617 nan 8.190 nan 0.000 0.455 228 A N -0.087 122.678 122.820 -0.091 0.000 1.898 228 A HA -0.065 5.905 4.320 2.751 0.000 0.216 228 A C 2.422 179.970 177.584 -0.059 0.000 1.181 228 A CA 1.928 53.934 52.037 -0.052 0.000 0.620 228 A CB -0.705 18.261 19.000 -0.056 0.000 0.819 228 A HN 0.546 nan 8.150 nan 0.000 0.442 229 A N -0.258 122.509 122.820 -0.088 0.000 1.877 229 A HA -0.056 5.915 4.320 2.751 0.000 0.216 229 A C 2.216 179.752 177.584 -0.080 0.000 1.186 229 A CA 1.485 53.468 52.037 -0.091 0.000 0.620 229 A CB -0.676 18.252 19.000 -0.121 0.000 0.822 229 A HN 0.661 nan 8.150 nan 0.000 0.443 230 L N -0.501 120.668 121.223 -0.090 0.000 2.083 230 L HA -0.182 5.808 4.340 2.751 0.000 0.209 230 L C 2.459 179.320 176.870 -0.015 0.000 1.083 230 L CA 2.301 57.097 54.840 -0.074 0.000 0.752 230 L CB -0.251 41.705 42.059 -0.171 0.000 0.899 230 L HN 0.473 nan 8.230 nan 0.000 0.433 231 K N -0.334 120.064 120.400 -0.004 0.000 2.211 231 K HA -0.158 5.812 4.320 2.751 0.000 0.203 231 K C 2.169 178.780 176.600 0.018 0.000 1.050 231 K CA 1.271 57.586 56.287 0.047 0.000 0.945 231 K CB -0.061 32.474 32.500 0.058 0.000 0.732 231 K HN 0.567 nan 8.250 nan 0.000 0.451 232 S N 0.665 116.353 115.700 -0.021 0.000 2.419 232 S HA -0.154 5.967 4.470 2.751 0.000 0.235 232 S C 1.910 176.450 174.600 -0.100 0.000 1.019 232 S CA 0.866 59.038 58.200 -0.048 0.000 0.982 232 S CB -0.362 62.805 63.200 -0.055 0.000 0.789 232 S HN 0.310 nan 8.310 nan 0.000 0.490 233 L N -1.294 119.843 121.223 -0.143 0.000 2.034 233 L HA 0.109 6.100 4.340 2.751 0.000 0.203 233 L C 1.592 178.109 176.870 -0.588 0.000 1.074 233 L CA 1.337 55.940 54.840 -0.396 0.000 0.748 233 L CB -0.218 41.570 42.059 -0.452 0.000 0.905 233 L HN 0.375 nan 8.230 nan 0.000 0.439 234 Y N -1.543 118.775 120.300 0.029 0.000 2.626 234 Y HA 0.340 6.540 4.550 2.750 0.000 0.248 234 Y C 1.303 177.229 175.900 0.043 0.000 1.147 234 Y CA 0.246 58.366 58.100 0.034 0.000 1.219 234 Y CB 0.831 39.312 38.460 0.033 0.000 1.279 234 Y HN 0.218 nan 8.280 nan 0.000 0.541 235 G N 0.758 109.641 108.800 0.138 0.000 2.143 235 G HA2 -0.292 5.318 3.960 2.751 0.000 0.248 235 G HA3 -0.292 5.318 3.960 2.751 0.000 0.248 235 G C 0.107 175.094 174.900 0.146 0.000 0.991 235 G CA 0.378 45.547 45.100 0.117 0.000 0.689 235 G HN 0.238 nan 8.290 nan 0.000 0.522 236 T N 1.834 116.505 114.554 0.194 0.000 2.817 236 T HA 0.433 6.433 4.350 2.751 0.000 0.295 236 T C 0.711 175.572 174.700 0.268 0.000 0.958 236 T CA 0.758 62.996 62.100 0.230 0.000 1.157 236 T CB 1.043 70.091 68.868 0.300 0.000 0.898 236 T HN 0.333 nan 8.240 nan 0.000 0.536 237 S N 3.152 118.984 115.700 0.220 0.000 2.475 237 S HA 0.434 6.554 4.470 2.751 0.000 0.281 237 S C -0.748 174.018 174.600 0.277 0.000 1.198 237 S CA -0.605 57.727 58.200 0.220 0.000 1.063 237 S CB 0.212 63.487 63.200 0.124 0.000 0.972 237 S HN 0.528 nan 8.310 nan 0.000 0.486 238 Y N 1.579 121.942 120.300 0.105 0.000 2.468 238 Y HA 0.494 6.694 4.550 2.749 0.000 0.342 238 Y C 0.395 176.376 175.900 0.134 0.000 1.021 238 Y CA -0.904 57.267 58.100 0.117 0.000 1.079 238 Y CB 1.442 39.984 38.460 0.137 0.000 1.226 238 Y HN 0.481 nan 8.280 nan 0.000 0.460 239 K N 1.909 122.432 120.400 0.206 0.000 2.166 239 K HA 0.592 6.562 4.320 2.751 0.000 0.245 239 K C -1.699 175.022 176.600 0.201 0.000 0.967 239 K CA -0.763 55.589 56.287 0.108 0.000 0.863 239 K CB 1.846 34.326 32.500 -0.034 0.000 1.107 239 K HN 0.583 nan 8.250 nan 0.000 0.436 240 Y N -2.344 117.978 120.300 0.036 0.000 2.597 240 Y HA 0.807 7.006 4.550 2.749 0.000 0.340 240 Y C -0.215 175.680 175.900 -0.009 0.000 1.097 240 Y CA -0.994 57.126 58.100 0.034 0.000 1.037 240 Y CB 1.720 40.236 38.460 0.094 0.000 1.305 240 Y HN 0.708 nan 8.280 nan 0.000 0.463 241 G N 0.365 109.167 108.800 0.003 0.000 2.343 241 G HA2 0.411 6.021 3.960 2.751 0.000 0.289 241 G HA3 0.411 6.021 3.960 2.751 0.000 0.289 241 G C -1.371 172.934 174.900 -0.992 0.000 1.295 241 G CA -0.583 44.311 45.100 -0.344 0.000 0.869 241 G HN 1.330 nan 8.290 nan 0.000 0.522 242 S N -0.673 114.455 115.700 -0.954 0.000 2.585 242 S HA 0.462 6.582 4.470 2.751 0.000 0.273 242 S C 1.698 176.051 174.600 -0.412 0.000 1.339 242 S CA 0.064 57.789 58.200 -0.791 0.000 1.028 242 S CB 0.952 63.904 63.200 -0.413 0.000 0.906 242 S HN 0.697 nan 8.310 nan 0.000 0.528 243 I N 1.763 122.155 120.570 -0.297 0.000 2.091 243 I HA -0.218 5.602 4.170 2.751 0.000 0.239 243 I C 2.433 178.462 176.117 -0.147 0.000 1.061 243 I CA 1.789 62.975 61.300 -0.189 0.000 1.317 243 I CB -0.410 37.536 38.000 -0.091 0.000 1.031 243 I HN 0.740 nan 8.210 nan 0.000 0.401 244 I N 0.596 121.112 120.570 -0.091 0.000 2.361 244 I HA -0.305 5.515 4.170 2.751 0.000 0.251 244 I C 2.494 178.573 176.117 -0.064 0.000 1.133 244 I CA 2.025 63.300 61.300 -0.042 0.000 1.413 244 I CB -0.060 37.925 38.000 -0.024 0.000 1.073 244 I HN 0.446 nan 8.210 nan 0.000 0.424 245 T N -4.540 109.949 114.554 -0.109 0.000 3.057 245 T HA 0.064 6.064 4.350 2.751 0.000 0.254 245 T C 1.413 176.038 174.700 -0.125 0.000 1.094 245 T CA 0.899 62.938 62.100 -0.102 0.000 1.088 245 T CB -0.031 68.775 68.868 -0.104 0.000 0.934 245 T HN 0.204 nan 8.240 nan 0.000 0.497 246 T N 0.541 114.994 114.554 -0.168 0.000 3.034 246 T HA 0.459 6.460 4.350 2.751 0.000 0.248 246 T C 1.451 176.031 174.700 -0.199 0.000 1.040 246 T CA 0.149 62.141 62.100 -0.180 0.000 1.107 246 T CB 0.218 68.962 68.868 -0.207 0.000 0.932 246 T HN 0.392 nan 8.240 nan 0.000 0.474 247 I N -0.677 119.737 120.570 -0.261 0.000 3.746 247 I HA 0.308 6.128 4.170 2.751 0.000 0.262 247 I C -1.256 174.669 176.117 -0.321 0.000 1.153 247 I CA -0.288 60.761 61.300 -0.418 0.000 1.395 247 I CB 1.328 38.900 38.000 -0.713 0.000 1.589 247 I HN 0.248 nan 8.210 nan 0.000 0.441 248 Y N -0.309 119.962 120.300 -0.048 0.000 2.889 248 Y HA 0.286 6.484 4.550 2.747 0.000 0.379 248 Y C -0.900 174.989 175.900 -0.019 0.000 1.179 248 Y CA -1.646 56.435 58.100 -0.032 0.000 1.178 248 Y CB -0.226 38.219 38.460 -0.025 0.000 1.460 248 Y HN 0.109 nan 8.280 nan 0.000 0.472 249 Q N 1.608 121.563 119.800 0.260 0.000 2.311 249 Q HA 0.647 6.638 4.340 2.751 0.000 0.272 249 Q C -0.991 175.134 176.000 0.209 0.000 1.012 249 Q CA 0.300 56.204 55.803 0.168 0.000 0.891 249 Q CB 0.672 29.461 28.738 0.086 0.000 1.201 249 Q HN 1.004 nan 8.270 nan 0.000 0.391 250 A N 3.145 126.090 122.820 0.208 0.000 2.437 250 A HA 0.515 6.486 4.320 2.751 0.000 0.293 250 A C -0.940 176.762 177.584 0.198 0.000 1.038 250 A CA -0.614 51.544 52.037 0.202 0.000 0.708 250 A CB 1.540 20.715 19.000 0.291 0.000 1.251 250 A HN 0.769 nan 8.150 nan 0.000 0.409 251 S N 1.113 116.904 115.700 0.152 0.000 2.608 251 S HA 0.712 6.833 4.470 2.751 0.000 0.291 251 S C 0.851 175.531 174.600 0.133 0.000 1.146 251 S CA 0.147 58.432 58.200 0.141 0.000 1.043 251 S CB 1.415 64.641 63.200 0.043 0.000 1.037 251 S HN 2.627 nan 8.310 nan 0.000 0.520 252 G N 0.917 109.801 108.800 0.139 0.000 2.176 252 G HA2 -0.057 5.553 3.960 2.751 0.000 0.252 252 G HA3 -0.057 5.553 3.960 2.751 0.000 0.252 252 G C 0.453 175.545 174.900 0.320 0.000 1.024 252 G CA -0.211 45.045 45.100 0.259 0.000 0.755 252 G HN 1.355 nan 8.290 nan 0.000 0.507 253 G N -0.319 108.613 108.800 0.219 0.000 2.503 253 G HA2 0.591 6.202 3.960 2.751 0.000 0.257 253 G HA3 0.591 6.202 3.960 2.751 0.000 0.257 253 G C 1.239 176.061 174.900 -0.130 0.000 1.214 253 G CA 0.804 45.965 45.100 0.102 0.000 0.839 253 G HN 1.299 nan 8.290 nan 0.000 0.559 254 S N 1.297 116.670 115.700 -0.545 0.000 2.368 254 S HA -0.194 5.926 4.470 2.751 0.000 0.224 254 S C 2.279 176.623 174.600 -0.426 0.000 1.029 254 S CA 1.425 58.971 58.200 -1.090 0.000 0.988 254 S CB -0.519 61.943 63.200 -1.230 0.000 0.838 254 S HN 0.827 nan 8.310 nan 0.000 0.462 255 I N -0.533 119.977 120.570 -0.101 0.000 2.676 255 I HA 0.031 5.851 4.170 2.751 0.000 0.259 255 I C 1.364 177.498 176.117 0.029 0.000 1.194 255 I CA 1.305 62.597 61.300 -0.013 0.000 1.473 255 I CB -0.453 37.618 38.000 0.119 0.000 1.096 255 I HN -0.024 nan 8.210 nan 0.000 0.443 256 D N 0.959 121.443 120.400 0.139 0.000 2.149 256 D HA -0.169 6.121 4.640 2.751 0.000 0.201 256 D C 1.609 178.094 176.300 0.307 0.000 0.972 256 D CA 1.286 55.506 54.000 0.366 0.000 0.835 256 D CB -0.308 40.816 40.800 0.541 0.000 0.966 256 D HN 0.649 nan 8.370 nan 0.000 0.476 257 W N 2.035 123.342 121.300 0.013 0.000 2.378 257 W HA -0.217 4.455 4.660 0.020 0.000 0.313 257 W C 2.598 179.042 176.519 -0.125 0.000 1.197 257 W CA 2.732 60.066 57.345 -0.019 0.000 1.304 257 W CB -0.537 28.938 29.460 0.024 0.000 1.148 257 W HN 0.002 nan 8.180 nan 0.000 0.494 258 S N -0.865 114.574 115.700 -0.435 0.000 2.382 258 S HA -0.342 5.778 4.470 2.751 0.000 0.228 258 S C 1.899 176.220 174.600 -0.465 0.000 1.027 258 S CA 1.406 59.128 58.200 -0.797 0.000 0.991 258 S CB -1.568 60.976 63.200 -1.092 0.000 0.823 258 S HN 0.484 nan 8.310 nan 0.000 0.469 259 Y N 3.262 123.369 120.300 -0.323 0.000 2.181 259 Y HA -0.008 6.190 4.550 2.746 0.000 0.288 259 Y C 1.910 177.695 175.900 -0.193 0.000 1.146 259 Y CA 1.725 59.690 58.100 -0.225 0.000 1.164 259 Y CB -0.605 37.736 38.460 -0.198 0.000 0.982 259 Y HN 0.228 nan 8.280 nan 0.000 0.515 260 N N -0.033 118.591 118.700 -0.127 0.000 2.550 260 N HA -0.103 6.287 4.740 2.751 0.000 0.186 260 N C 1.069 176.374 175.510 -0.342 0.000 1.110 260 N CA 0.700 53.654 53.050 -0.161 0.000 0.912 260 N CB -0.128 38.362 38.487 0.005 0.000 0.968 260 N HN 0.481 nan 8.380 nan 0.000 0.448 261 Q N -0.837 118.651 119.800 -0.519 0.000 2.360 261 Q HA 0.220 6.210 4.340 2.751 0.000 0.202 261 Q C 1.050 176.844 176.000 -0.343 0.000 0.915 261 Q CA 0.270 55.769 55.803 -0.508 0.000 0.943 261 Q CB 0.405 28.656 28.738 -0.812 0.000 1.064 261 Q HN 0.403 nan 8.270 nan 0.000 0.511 262 G N 0.908 109.485 108.800 -0.371 0.000 2.179 262 G HA2 -0.216 5.394 3.960 2.751 0.000 0.220 262 G HA3 -0.216 5.394 3.960 2.751 0.000 0.220 262 G C 0.202 174.954 174.900 -0.248 0.000 0.990 262 G CA -0.283 44.633 45.100 -0.308 0.000 0.646 262 G HN 0.324 nan 8.290 nan 0.000 0.517 263 I N 2.012 122.447 120.570 -0.225 0.000 2.260 263 I HA 0.148 5.968 4.170 2.751 0.000 0.297 263 I C 1.707 177.783 176.117 -0.068 0.000 1.143 263 I CA -0.050 61.219 61.300 -0.052 0.000 1.271 263 I CB 1.003 39.024 38.000 0.035 0.000 1.461 263 I HN 0.170 nan 8.210 nan 0.000 0.530 264 K N 5.364 125.680 120.400 -0.141 0.000 2.044 264 K HA -0.176 5.794 4.320 2.751 0.000 0.210 264 K C 0.222 176.690 176.600 -0.219 0.000 1.049 264 K CA 1.629 57.777 56.287 -0.232 0.000 0.927 264 K CB 0.015 32.223 32.500 -0.487 0.000 0.713 264 K HN 0.467 nan 8.250 nan 0.000 0.443 265 Y N 1.526 121.930 120.300 0.173 0.000 2.636 265 Y HA 0.136 6.337 4.550 2.752 0.000 0.334 265 Y C -0.403 175.607 175.900 0.182 0.000 1.286 265 Y CA -0.593 57.630 58.100 0.206 0.000 1.688 265 Y CB 0.483 39.183 38.460 0.400 0.000 1.662 265 Y HN -0.131 nan 8.280 nan 0.000 0.465 266 S N 3.177 118.843 115.700 -0.056 0.000 2.438 266 S HA 0.620 6.741 4.470 2.751 0.000 0.316 266 S C -0.840 173.606 174.600 -0.257 0.000 1.084 266 S CA -0.563 57.675 58.200 0.063 0.000 1.107 266 S CB 0.276 63.521 63.200 0.075 0.000 0.981 266 S HN 0.315 nan 8.310 nan 0.000 0.466 267 F N 0.645 120.787 119.950 0.320 0.000 2.599 267 F HA 0.554 6.736 4.527 2.759 0.000 0.311 267 F C 0.416 176.373 175.800 0.262 0.000 1.076 267 F CA -0.694 57.439 58.000 0.222 0.000 0.937 267 F CB 2.234 41.322 39.000 0.147 0.000 1.282 267 F HN 0.214 nan 8.300 nan 0.000 0.460 268 T N 2.064 116.837 114.554 0.364 0.000 2.848 268 T HA 0.541 6.541 4.350 2.751 0.000 0.285 268 T C -1.248 173.612 174.700 0.267 0.000 0.995 268 T CA -0.489 61.821 62.100 0.349 0.000 0.970 268 T CB 0.708 69.705 68.868 0.214 0.000 0.976 268 T HN 0.217 nan 8.240 nan 0.000 0.441 269 F N 2.166 122.310 119.950 0.324 0.000 2.436 269 F HA 0.400 6.576 4.527 2.748 0.000 0.340 269 F C 0.890 176.879 175.800 0.316 0.000 1.113 269 F CA -0.781 57.416 58.000 0.327 0.000 1.022 269 F CB 1.359 40.546 39.000 0.313 0.000 1.128 269 F HN 0.311 nan 8.300 nan 0.000 0.466 270 E N 5.461 125.922 120.200 0.436 0.000 2.102 270 E HA 0.317 6.317 4.350 2.751 0.000 0.263 270 E C -0.229 176.544 176.600 0.288 0.000 0.894 270 E CA -0.253 56.319 56.400 0.287 0.000 0.746 270 E CB 1.565 31.315 29.700 0.083 0.000 1.129 270 E HN 0.552 nan 8.360 nan 0.000 0.416 271 L N 1.552 122.977 121.223 0.337 0.000 2.540 271 L HA 0.345 6.335 4.340 2.751 0.000 0.215 271 L C 1.271 178.259 176.870 0.198 0.000 1.204 271 L CA -0.683 54.351 54.840 0.323 0.000 0.841 271 L CB 0.132 42.361 42.059 0.283 0.000 1.420 271 L HN 0.258 nan 8.230 nan 0.000 0.519 272 R N 0.355 120.968 120.500 0.188 0.000 2.756 272 R HA 0.005 5.995 4.340 2.751 0.000 0.264 272 R C -0.680 175.701 176.300 0.134 0.000 1.026 272 R CA -0.168 56.008 56.100 0.128 0.000 1.121 272 R CB 0.180 30.546 30.300 0.110 0.000 0.999 272 R HN 0.626 nan 8.270 nan 0.000 0.449 273 D N -0.693 119.742 120.400 0.060 0.000 2.489 273 D HA 0.046 6.337 4.640 2.751 0.000 0.232 273 D C 0.739 177.095 176.300 0.092 0.000 1.230 273 D CA -0.325 53.699 54.000 0.040 0.000 1.101 273 D CB -0.311 40.490 40.800 0.001 0.000 1.198 273 D HN 0.477 nan 8.370 nan 0.000 0.611 274 T N -5.279 109.293 114.554 0.030 0.000 3.092 274 T HA 0.547 6.547 4.350 2.751 0.000 0.258 274 T C 1.184 175.929 174.700 0.074 0.000 1.031 274 T CA 0.289 62.437 62.100 0.081 0.000 0.925 274 T CB 0.058 68.932 68.868 0.009 0.000 1.036 274 T HN 0.875 nan 8.240 nan 0.000 0.544 275 G N 1.734 110.453 108.800 -0.135 0.000 2.624 275 G HA2 -0.195 5.415 3.960 2.751 0.000 0.190 275 G HA3 -0.195 5.415 3.960 2.751 0.000 0.190 275 G C 0.926 175.638 174.900 -0.313 0.000 1.008 275 G CA 0.199 45.158 45.100 -0.235 0.000 0.731 275 G HN 0.441 nan 8.290 nan 0.000 0.478 276 R N -0.534 119.783 120.500 -0.305 0.000 2.083 276 R HA -0.043 5.948 4.340 2.751 0.000 0.237 276 R C 1.898 177.847 176.300 -0.584 0.000 1.137 276 R CA 2.417 58.247 56.100 -0.449 0.000 0.951 276 R CB -0.212 29.773 30.300 -0.526 0.000 0.851 276 R HN 0.496 nan 8.270 nan 0.000 0.434 277 Y N -1.512 118.639 120.300 -0.248 0.000 2.467 277 Y HA 0.326 6.526 4.550 2.750 0.000 0.259 277 Y C 1.444 177.104 175.900 -0.400 0.000 1.084 277 Y CA 0.340 58.294 58.100 -0.243 0.000 1.275 277 Y CB 0.436 38.798 38.460 -0.162 0.000 1.208 277 Y HN 0.386 nan 8.280 nan 0.000 0.511 278 G N 1.140 109.584 108.800 -0.592 0.000 2.583 278 G HA2 -0.391 5.219 3.960 2.751 0.000 0.292 278 G HA3 -0.391 5.219 3.960 2.751 0.000 0.292 278 G C 0.747 175.226 174.900 -0.700 0.000 1.203 278 G CA 0.727 45.044 45.100 -1.305 0.000 0.987 278 G HN 0.184 nan 8.290 nan 0.000 0.554 279 F N -0.040 119.794 119.950 -0.194 0.000 2.451 279 F HA 0.217 6.394 4.527 2.750 0.000 0.299 279 F C 2.082 177.781 175.800 -0.167 0.000 1.101 279 F CA 0.828 58.789 58.000 -0.065 0.000 1.436 279 F CB -0.226 38.752 39.000 -0.037 0.000 1.074 279 F HN 0.092 nan 8.300 nan 0.000 0.553 280 L N 0.841 122.040 121.223 -0.040 0.000 3.035 280 L HA 0.218 6.209 4.340 2.751 0.000 0.232 280 L C -0.083 176.737 176.870 -0.082 0.000 1.341 280 L CA -0.345 54.425 54.840 -0.116 0.000 1.177 280 L CB -1.009 40.992 42.059 -0.096 0.000 1.555 280 L HN -0.022 nan 8.230 nan 0.000 0.473 281 L N 2.050 123.254 121.223 -0.032 0.000 2.499 281 L HA 0.230 6.220 4.340 2.751 0.000 0.273 281 L C -1.849 175.010 176.870 -0.018 0.000 1.195 281 L CA -0.871 53.954 54.840 -0.025 0.000 0.882 281 L CB 0.144 42.252 42.059 0.083 0.000 1.133 281 L HN 0.130 nan 8.230 nan 0.000 0.483 282 P HA 0.026 nan 4.420 nan 0.000 0.266 282 P C -0.088 177.200 177.300 -0.019 0.000 1.195 282 P CA 0.220 63.210 63.100 -0.184 0.000 0.768 282 P CB 0.737 32.193 31.700 -0.407 0.000 0.838 283 A N 2.824 125.646 122.820 0.004 0.000 2.076 283 A HA -0.180 5.790 4.320 2.751 0.000 0.220 283 A C 2.002 179.468 177.584 -0.196 0.000 1.160 283 A CA 2.029 53.931 52.037 -0.225 0.000 0.653 283 A CB -1.498 17.357 19.000 -0.243 0.000 0.801 283 A HN 0.607 nan 8.150 nan 0.000 0.455 284 S N -0.753 114.865 115.700 -0.137 0.000 2.507 284 S HA -0.126 5.994 4.470 2.751 0.000 0.235 284 S C 1.385 175.904 174.600 -0.134 0.000 0.988 284 S CA 1.122 59.249 58.200 -0.123 0.000 0.944 284 S CB -0.284 62.855 63.200 -0.101 0.000 0.762 284 S HN 0.731 nan 8.310 nan 0.000 0.526 285 Q N -0.132 119.587 119.800 -0.135 0.000 2.247 285 Q HA 0.374 6.365 4.340 2.751 0.000 0.211 285 Q C 1.425 177.338 176.000 -0.146 0.000 0.861 285 Q CA -0.155 55.566 55.803 -0.137 0.000 0.949 285 Q CB -0.019 28.666 28.738 -0.088 0.000 1.115 285 Q HN 0.570 nan 8.270 nan 0.000 0.507 286 I N 0.831 121.303 120.570 -0.164 0.000 2.099 286 I HA -0.298 5.523 4.170 2.751 0.000 0.239 286 I C 2.013 177.971 176.117 -0.265 0.000 1.066 286 I CA 1.144 62.334 61.300 -0.183 0.000 1.324 286 I CB -0.252 37.608 38.000 -0.233 0.000 1.037 286 I HN 0.215 nan 8.210 nan 0.000 0.401 287 I N 1.215 121.621 120.570 -0.272 0.000 2.127 287 I HA -0.176 5.645 4.170 2.751 0.000 0.241 287 I C -0.089 175.775 176.117 -0.421 0.000 1.075 287 I CA 1.965 63.023 61.300 -0.403 0.000 1.334 287 I CB -3.048 34.840 38.000 -0.187 0.000 1.040 287 I HN 0.187 nan 8.210 nan 0.000 0.405 288 P HA -0.125 nan 4.420 nan 0.000 0.216 288 P C 1.689 178.844 177.300 -0.241 0.000 1.150 288 P CA 1.671 64.548 63.100 -0.371 0.000 0.837 288 P CB -0.251 31.012 31.700 -0.728 0.000 0.786 289 T N 0.314 114.736 114.554 -0.219 0.000 2.674 289 T HA -0.087 5.914 4.350 2.751 0.000 0.265 289 T C 2.098 176.717 174.700 -0.135 0.000 1.039 289 T CA 1.874 63.912 62.100 -0.103 0.000 1.150 289 T CB -0.884 67.949 68.868 -0.059 0.000 0.864 289 T HN 0.085 nan 8.240 nan 0.000 0.427 290 A N 1.402 124.023 122.820 -0.332 0.000 1.902 290 A HA -0.190 5.780 4.320 2.751 0.000 0.217 290 A C 2.286 179.647 177.584 -0.373 0.000 1.181 290 A CA 1.658 53.434 52.037 -0.436 0.000 0.623 290 A CB -0.702 17.776 19.000 -0.870 0.000 0.818 290 A HN 0.574 nan 8.150 nan 0.000 0.443 291 Q N -0.368 119.085 119.800 -0.579 0.000 2.061 291 Q HA -0.245 5.745 4.340 2.751 0.000 0.204 291 Q C 2.152 178.235 176.000 0.138 0.000 0.984 291 Q CA 1.795 57.483 55.803 -0.192 0.000 0.846 291 Q CB -0.308 28.406 28.738 -0.040 0.000 0.902 291 Q HN 0.977 nan 8.270 nan 0.000 0.421 292 E N 0.087 120.370 120.200 0.138 0.000 2.072 292 E HA -0.124 5.876 4.350 2.751 0.000 0.190 292 E C 1.730 178.387 176.600 0.095 0.000 0.982 292 E CA 1.508 57.993 56.400 0.141 0.000 0.803 292 E CB -0.312 29.511 29.700 0.205 0.000 0.755 292 E HN 0.094 nan 8.360 nan 0.000 0.453 293 T N 0.989 115.611 114.554 0.114 0.000 2.833 293 T HA -0.193 5.807 4.350 2.751 0.000 0.269 293 T C 1.184 175.997 174.700 0.187 0.000 1.054 293 T CA 1.296 63.447 62.100 0.085 0.000 1.135 293 T CB -0.534 68.386 68.868 0.088 0.000 0.869 293 T HN 0.443 nan 8.240 nan 0.000 0.466 294 W N 1.886 123.257 121.300 0.117 0.000 2.355 294 W HA -0.135 6.174 4.660 2.748 0.000 0.309 294 W C 1.500 177.967 176.519 -0.087 0.000 1.206 294 W CA 0.748 58.062 57.345 -0.051 0.000 1.284 294 W CB -0.362 29.144 29.460 0.077 0.000 1.145 294 W HN 0.224 nan 8.180 nan 0.000 0.502 295 L N 0.903 122.007 121.223 -0.197 0.000 2.127 295 L HA -0.152 5.838 4.340 2.751 0.000 0.211 295 L C 2.781 179.474 176.870 -0.295 0.000 1.089 295 L CA 1.551 56.185 54.840 -0.343 0.000 0.757 295 L CB -1.565 40.406 42.059 -0.147 0.000 0.899 295 L HN 0.116 nan 8.230 nan 0.000 0.434 296 G N -0.525 108.172 108.800 -0.172 0.000 2.394 296 G HA2 -0.130 5.480 3.960 2.751 0.000 0.215 296 G HA3 -0.130 5.480 3.960 2.751 0.000 0.215 296 G C 1.592 176.461 174.900 -0.052 0.000 1.165 296 G CA 0.656 45.713 45.100 -0.071 0.000 0.784 296 G HN 0.173 nan 8.290 nan 0.000 0.535 297 V N 0.771 120.583 119.914 -0.169 0.000 2.379 297 V HA -0.029 5.741 4.120 2.751 0.000 0.245 297 V C 2.664 178.603 176.094 -0.259 0.000 1.044 297 V CA 1.083 63.307 62.300 -0.126 0.000 1.036 297 V CB -0.323 31.446 31.823 -0.090 0.000 0.664 297 V HN 0.338 nan 8.190 nan 0.000 0.453 298 L N -0.102 120.754 121.223 -0.611 0.000 2.042 298 L HA -0.216 5.774 4.340 2.751 0.000 0.210 298 L C 2.574 179.250 176.870 -0.323 0.000 1.076 298 L CA 2.213 56.657 54.840 -0.660 0.000 0.749 298 L CB -0.529 40.904 42.059 -1.042 0.000 0.893 298 L HN 0.407 nan 8.230 nan 0.000 0.432 299 T N 0.305 114.694 114.554 -0.276 0.000 2.720 299 T HA -0.211 5.789 4.350 2.751 0.000 0.268 299 T C 1.849 176.467 174.700 -0.136 0.000 1.037 299 T CA 1.733 63.724 62.100 -0.183 0.000 1.144 299 T CB -0.234 68.528 68.868 -0.177 0.000 0.864 299 T HN 0.294 nan 8.240 nan 0.000 0.444 300 I N 0.575 121.068 120.570 -0.129 0.000 2.315 300 I HA -0.148 5.672 4.170 2.751 0.000 0.248 300 I C 2.525 178.608 176.117 -0.056 0.000 1.117 300 I CA 1.213 62.456 61.300 -0.096 0.000 1.404 300 I CB -0.387 37.577 38.000 -0.061 0.000 1.071 300 I HN 0.258 nan 8.210 nan 0.000 0.419 301 M N 0.051 119.622 119.600 -0.050 0.000 2.117 301 M HA -0.216 5.914 4.480 2.751 0.000 0.262 301 M C 2.149 178.409 176.300 -0.067 0.000 1.065 301 M CA 1.811 57.091 55.300 -0.032 0.000 1.114 301 M CB -0.491 32.102 32.600 -0.012 0.000 1.361 301 M HN 0.190 nan 8.290 nan 0.000 0.408 302 E N -0.665 119.490 120.200 -0.075 0.000 2.077 302 E HA -0.258 5.743 4.350 2.751 0.000 0.193 302 E C 1.873 178.431 176.600 -0.070 0.000 0.989 302 E CA 1.432 57.792 56.400 -0.068 0.000 0.800 302 E CB -0.236 29.425 29.700 -0.065 0.000 0.746 302 E HN 0.521 nan 8.360 nan 0.000 0.452 303 H N -0.039 118.930 119.070 -0.169 0.000 2.423 303 H HA -0.050 6.155 4.556 2.749 0.000 0.297 303 H C 1.947 177.090 175.328 -0.309 0.000 1.075 303 H CA 1.881 57.812 56.048 -0.197 0.000 1.342 303 H CB 0.045 29.688 29.762 -0.197 0.000 1.395 303 H HN 0.001 nan 8.280 nan 0.000 0.530 304 T N -0.713 113.627 114.554 -0.357 0.000 2.737 304 T HA -0.147 5.853 4.350 2.751 0.000 0.265 304 T C 2.142 176.734 174.700 -0.179 0.000 1.038 304 T CA 1.232 63.081 62.100 -0.419 0.000 1.144 304 T CB -0.645 68.077 68.868 -0.243 0.000 0.866 304 T HN 0.241 nan 8.240 nan 0.000 0.434 305 V N 2.500 122.341 119.914 -0.122 0.000 2.490 305 V HA -0.127 5.644 4.120 2.751 0.000 0.250 305 V C 1.580 177.624 176.094 -0.084 0.000 1.061 305 V CA 1.641 63.896 62.300 -0.075 0.000 1.064 305 V CB -0.464 31.319 31.823 -0.067 0.000 0.670 305 V HN 0.468 nan 8.190 nan 0.000 0.461 306 N N 0.418 119.039 118.700 -0.132 0.000 2.280 306 N HA 0.122 6.512 4.740 2.751 0.000 0.192 306 N C 0.105 175.525 175.510 -0.150 0.000 1.109 306 N CA 0.175 53.148 53.050 -0.128 0.000 0.855 306 N CB 0.190 38.597 38.487 -0.133 0.000 0.974 306 N HN 0.566 nan 8.380 nan 0.000 0.482 307 N N 0.000 118.596 118.700 -0.173 0.000 1.763 307 N HA 0.000 6.390 4.740 2.751 0.000 0.220 307 N CA 0.000 52.997 53.050 -0.089 0.000 0.885 307 N CB 0.000 38.349 38.487 -0.229 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667