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 2rfh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK 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 0.079 0.000 1.274 1 A CA 0.000 52.075 52.037 0.064 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 R N 0.385 120.924 120.500 0.065 0.000 2.373 2 R HA 0.350 4.661 4.340 -0.047 0.000 0.221 2 R C 0.384 176.706 176.300 0.037 0.000 0.893 2 R CA 0.950 57.076 56.100 0.043 0.000 1.049 2 R CB 0.805 31.122 30.300 0.027 0.000 1.119 2 R HN 0.620 nan 8.270 nan 0.000 0.535 3 S N -0.645 115.094 115.700 0.064 0.000 2.627 3 S HA 0.154 4.596 4.470 -0.047 0.000 0.283 3 S C 0.820 175.490 174.600 0.117 0.000 1.127 3 S CA -0.496 57.738 58.200 0.057 0.000 0.863 3 S CB 1.772 65.004 63.200 0.052 0.000 1.121 3 S HN 0.108 nan 8.310 nan 0.000 0.479 4 T N -1.056 113.554 114.554 0.093 0.000 3.051 4 T HA -0.011 4.311 4.350 -0.047 0.000 0.269 4 T C 0.923 175.831 174.700 0.346 0.000 1.127 4 T CA 1.346 63.565 62.100 0.198 0.000 1.107 4 T CB -0.988 67.940 68.868 0.099 0.000 0.898 4 T HN 0.687 nan 8.240 nan 0.000 0.517 5 N N 0.854 119.696 118.700 0.236 0.000 2.424 5 N HA 0.015 4.727 4.740 -0.047 0.000 0.178 5 N C 1.652 177.298 175.510 0.226 0.000 1.060 5 N CA 1.066 54.260 53.050 0.239 0.000 0.901 5 N CB 0.144 38.716 38.487 0.140 0.000 0.979 5 N HN 0.630 nan 8.380 nan 0.000 0.451 6 T N -1.919 112.747 114.554 0.186 0.000 3.065 6 T HA 0.073 4.394 4.350 -0.047 0.000 0.252 6 T C 0.387 175.163 174.700 0.128 0.000 1.099 6 T CA -0.399 61.782 62.100 0.136 0.000 1.063 6 T CB -0.431 68.489 68.868 0.087 0.000 0.948 6 T HN 0.040 nan 8.240 nan 0.000 0.506 7 F N 3.725 123.670 119.950 -0.008 0.000 2.578 7 F HA 0.318 4.818 4.527 -0.046 0.000 0.376 7 F C 0.423 176.082 175.800 -0.236 0.000 1.085 7 F CA -0.907 56.989 58.000 -0.173 0.000 1.260 7 F CB 0.346 39.179 39.000 -0.277 0.000 1.095 7 F HN -0.015 nan 8.300 nan 0.000 0.573 8 N N 5.756 124.060 118.700 -0.661 0.000 2.439 8 N HA 0.009 4.721 4.740 -0.047 0.000 0.243 8 N C 0.028 175.345 175.510 -0.322 0.000 1.088 8 N CA 0.086 52.940 53.050 -0.327 0.000 0.940 8 N CB 0.014 38.360 38.487 -0.235 0.000 1.180 8 N HN 0.625 nan 8.380 nan 0.000 0.505 9 Y N 1.472 121.850 120.300 0.129 0.000 2.561 9 Y HA 0.105 4.628 4.550 -0.045 0.000 0.291 9 Y C 1.813 177.752 175.900 0.066 0.000 1.141 9 Y CA 0.519 58.759 58.100 0.234 0.000 1.303 9 Y CB 0.271 38.942 38.460 0.352 0.000 1.015 9 Y HN 0.653 nan 8.280 nan 0.000 0.547 10 A N -0.804 122.068 122.820 0.088 0.000 2.462 10 A HA 0.285 4.577 4.320 -0.047 0.000 0.261 10 A C 0.639 178.115 177.584 -0.180 0.000 1.323 10 A CA 0.323 52.334 52.037 -0.043 0.000 0.913 10 A CB -0.186 18.809 19.000 -0.009 0.000 1.028 10 A HN 0.148 nan 8.150 nan 0.000 0.511 11 T N -1.522 112.869 114.554 -0.272 0.000 2.896 11 T HA 0.557 4.878 4.350 -0.047 0.000 0.297 11 T C -1.386 172.979 174.700 -0.558 0.000 1.108 11 T CA -0.413 61.451 62.100 -0.394 0.000 1.004 11 T CB 0.607 69.257 68.868 -0.362 0.000 1.159 11 T HN 0.151 nan 8.240 nan 0.000 0.499 12 Y N 2.877 123.026 120.300 -0.251 0.000 2.304 12 Y HA 0.421 4.942 4.550 -0.048 0.000 0.327 12 Y C 1.303 176.930 175.900 -0.455 0.000 1.209 12 Y CA -0.168 57.798 58.100 -0.222 0.000 1.299 12 Y CB 0.604 39.061 38.460 -0.005 0.000 1.249 12 Y HN 0.512 nan 8.280 nan 0.000 0.519 13 H N -0.270 118.855 119.070 0.092 0.000 2.710 13 H HA 0.348 4.876 4.556 -0.048 0.000 0.361 13 H C -0.154 175.107 175.328 -0.112 0.000 1.175 13 H CA -0.653 55.396 56.048 0.001 0.000 1.206 13 H CB 1.854 31.648 29.762 0.052 0.000 1.750 13 H HN 0.658 nan 8.280 nan 0.000 0.553 14 T N -1.239 113.229 114.554 -0.144 0.000 2.816 14 T HA 0.106 4.427 4.350 -0.047 0.000 0.282 14 T C 1.498 176.116 174.700 -0.137 0.000 0.993 14 T CA -0.747 60.999 62.100 -0.589 0.000 0.994 14 T CB 1.008 69.598 68.868 -0.463 0.000 1.025 14 T HN 0.332 nan 8.240 nan 0.000 0.529 15 L N 0.646 121.744 121.223 -0.208 0.000 1.990 15 L HA -0.065 4.247 4.340 -0.047 0.000 0.213 15 L C 2.048 178.781 176.870 -0.228 0.000 1.072 15 L CA 2.098 56.895 54.840 -0.073 0.000 0.755 15 L CB -1.096 40.864 42.059 -0.164 0.000 0.889 15 L HN 0.775 nan 8.230 nan 0.000 0.432 16 D N -0.627 119.680 120.400 -0.154 0.000 2.144 16 D HA -0.177 4.435 4.640 -0.047 0.000 0.199 16 D C 2.152 178.498 176.300 0.076 0.000 0.984 16 D CA 1.329 55.313 54.000 -0.027 0.000 0.834 16 D CB 0.024 40.815 40.800 -0.014 0.000 0.955 16 D HN 0.519 nan 8.370 nan 0.000 0.465 17 E N -0.190 120.049 120.200 0.065 0.000 2.077 17 E HA -0.110 4.212 4.350 -0.047 0.000 0.193 17 E C 2.235 178.951 176.600 0.195 0.000 0.989 17 E CA 0.516 56.994 56.400 0.130 0.000 0.800 17 E CB 0.031 29.811 29.700 0.133 0.000 0.746 17 E HN 0.342 nan 8.360 nan 0.000 0.452 18 I N 0.254 120.935 120.570 0.185 0.000 2.252 18 I HA -0.256 3.885 4.170 -0.047 0.000 0.245 18 I C 2.057 178.392 176.117 0.364 0.000 1.102 18 I CA 0.898 62.322 61.300 0.207 0.000 1.385 18 I CB -0.251 37.848 38.000 0.165 0.000 1.064 18 I HN 0.124 nan 8.210 nan 0.000 0.414 19 Y N 0.968 121.356 120.300 0.146 0.000 2.207 19 Y HA -0.294 4.227 4.550 -0.048 0.000 0.287 19 Y C 2.371 178.300 175.900 0.047 0.000 1.156 19 Y CA 1.384 59.564 58.100 0.133 0.000 1.182 19 Y CB -1.030 37.552 38.460 0.203 0.000 0.979 19 Y HN 0.301 nan 8.280 nan 0.000 0.521 20 D N -0.690 119.848 120.400 0.231 0.000 2.097 20 D HA -0.230 4.381 4.640 -0.047 0.000 0.197 20 D C 2.163 178.489 176.300 0.044 0.000 0.984 20 D CA 0.984 55.051 54.000 0.112 0.000 0.826 20 D CB -0.577 40.295 40.800 0.119 0.000 0.973 20 D HN 0.193 nan 8.370 nan 0.000 0.460 21 F N 0.800 120.699 119.950 -0.086 0.000 2.115 21 F HA -0.263 4.234 4.527 -0.050 0.000 0.300 21 F C 2.156 177.828 175.800 -0.214 0.000 1.092 21 F CA 1.757 59.596 58.000 -0.269 0.000 1.245 21 F CB -0.339 38.289 39.000 -0.619 0.000 0.995 21 F HN -0.017 nan 8.300 nan 0.000 0.481 22 M N 0.154 119.656 119.600 -0.162 0.000 2.065 22 M HA -0.243 4.209 4.480 -0.047 0.000 0.259 22 M C 1.880 177.963 176.300 -0.361 0.000 1.069 22 M CA 2.021 57.148 55.300 -0.287 0.000 1.110 22 M CB -0.779 31.711 32.600 -0.185 0.000 1.328 22 M HN 0.093 nan 8.290 nan 0.000 0.405 23 D N 0.741 120.976 120.400 -0.276 0.000 2.123 23 D HA -0.118 4.494 4.640 -0.047 0.000 0.196 23 D C 2.131 178.293 176.300 -0.229 0.000 0.992 23 D CA 1.291 55.152 54.000 -0.232 0.000 0.833 23 D CB -0.393 40.311 40.800 -0.159 0.000 0.954 23 D HN 0.367 nan 8.370 nan 0.000 0.455 24 L N 0.088 121.158 121.223 -0.256 0.000 2.046 24 L HA -0.152 4.160 4.340 -0.047 0.000 0.208 24 L C 2.509 179.207 176.870 -0.287 0.000 1.077 24 L CA 0.492 55.188 54.840 -0.239 0.000 0.747 24 L CB -0.363 41.576 42.059 -0.200 0.000 0.896 24 L HN 0.060 nan 8.230 nan 0.000 0.432 25 L N -0.586 120.355 121.223 -0.469 0.000 2.093 25 L HA -0.124 4.187 4.340 -0.047 0.000 0.208 25 L C 2.370 179.129 176.870 -0.185 0.000 1.085 25 L CA 1.332 55.948 54.840 -0.374 0.000 0.755 25 L CB -0.203 41.462 42.059 -0.656 0.000 0.904 25 L HN -0.106 nan 8.230 nan 0.000 0.435 26 V N -0.007 119.763 119.914 -0.240 0.000 2.295 26 V HA -0.321 3.771 4.120 -0.047 0.000 0.246 26 V C 2.778 178.791 176.094 -0.135 0.000 1.049 26 V CA 1.699 63.888 62.300 -0.186 0.000 1.024 26 V CB -1.327 30.369 31.823 -0.212 0.000 0.648 26 V HN 0.596 nan 8.190 nan 0.000 0.447 27 A N -0.280 122.454 122.820 -0.143 0.000 1.908 27 A HA -0.264 4.027 4.320 -0.047 0.000 0.218 27 A C 2.153 179.661 177.584 -0.128 0.000 1.181 27 A CA 2.067 54.032 52.037 -0.119 0.000 0.627 27 A CB -0.454 18.479 19.000 -0.111 0.000 0.818 27 A HN 0.666 nan 8.150 nan 0.000 0.445 28 E N -1.333 118.780 120.200 -0.144 0.000 2.216 28 E HA -0.055 4.266 4.350 -0.047 0.000 0.192 28 E C 0.100 176.425 176.600 -0.458 0.000 0.988 28 E CA 0.699 56.949 56.400 -0.250 0.000 0.834 28 E CB -0.020 29.561 29.700 -0.199 0.000 0.772 28 E HN 0.706 nan 8.360 nan 0.000 0.479 29 H N -0.066 118.951 119.070 -0.089 0.000 2.471 29 H HA 0.133 4.663 4.556 -0.044 0.000 0.234 29 H C -1.878 173.399 175.328 -0.085 0.000 1.388 29 H CA -1.393 54.617 56.048 -0.063 0.000 1.198 29 H CB 0.795 30.534 29.762 -0.039 0.000 1.714 29 H HN 0.137 nan 8.280 nan 0.000 0.536 30 P HA -0.102 nan 4.420 nan 0.000 0.226 30 P C 1.286 178.561 177.300 -0.043 0.000 1.153 30 P CA 0.857 63.925 63.100 -0.053 0.000 0.777 30 P CB 0.502 32.165 31.700 -0.061 0.000 0.794 31 Q N -1.349 118.441 119.800 -0.016 0.000 2.425 31 Q HA 0.084 4.395 4.340 -0.047 0.000 0.204 31 Q C 1.437 177.412 176.000 -0.043 0.000 0.933 31 Q CA 0.218 56.011 55.803 -0.016 0.000 0.939 31 Q CB 0.079 28.826 28.738 0.015 0.000 1.044 31 Q HN 0.151 nan 8.270 nan 0.000 0.513 32 L N -1.561 119.634 121.223 -0.047 0.000 2.713 32 L HA 0.312 4.623 4.340 -0.047 0.000 0.223 32 L C -0.205 176.558 176.870 -0.178 0.000 1.040 32 L CA 0.366 55.141 54.840 -0.109 0.000 0.894 32 L CB 1.466 43.494 42.059 -0.051 0.000 1.361 32 L HN -0.130 nan 8.230 nan 0.000 0.490 33 V N 0.936 120.729 119.914 -0.202 0.000 2.540 33 V HA 0.787 4.879 4.120 -0.047 0.000 0.302 33 V C -0.774 175.137 176.094 -0.305 0.000 1.035 33 V CA 0.143 62.192 62.300 -0.419 0.000 0.873 33 V CB 1.863 33.344 31.823 -0.568 0.000 0.992 33 V HN 0.434 nan 8.190 nan 0.000 0.428 34 S N 5.286 120.794 115.700 -0.320 0.000 2.599 34 S HA 0.657 5.099 4.470 -0.047 0.000 0.294 34 S C -0.925 173.554 174.600 -0.202 0.000 1.094 34 S CA -0.899 57.181 58.200 -0.200 0.000 0.931 34 S CB 1.956 65.093 63.200 -0.104 0.000 1.093 34 S HN 0.869 nan 8.310 nan 0.000 0.488 35 K N 1.856 122.158 120.400 -0.164 0.000 2.265 35 K HA 0.572 4.863 4.320 -0.047 0.000 0.267 35 K C -1.446 175.123 176.600 -0.051 0.000 0.994 35 K CA -0.703 55.481 56.287 -0.171 0.000 0.860 35 K CB 0.589 32.895 32.500 -0.323 0.000 1.099 35 K HN 0.732 nan 8.250 nan 0.000 0.448 36 L N 3.665 124.918 121.223 0.050 0.000 2.329 36 L HA 0.380 4.691 4.340 -0.047 0.000 0.279 36 L C -0.297 176.703 176.870 0.216 0.000 1.014 36 L CA -0.909 54.022 54.840 0.151 0.000 0.814 36 L CB 1.888 44.082 42.059 0.225 0.000 1.257 36 L HN 0.647 nan 8.230 nan 0.000 0.424 37 Q N 3.242 123.176 119.800 0.222 0.000 2.398 37 Q HA 0.305 4.617 4.340 -0.047 0.000 0.251 37 Q C 0.485 176.553 176.000 0.113 0.000 0.999 37 Q CA -0.366 55.545 55.803 0.180 0.000 0.874 37 Q CB 1.162 29.998 28.738 0.163 0.000 1.215 37 Q HN 0.785 nan 8.270 nan 0.000 0.470 38 I N 0.416 121.026 120.570 0.066 0.000 3.793 38 I HA 0.534 4.675 4.170 -0.047 0.000 0.315 38 I C 0.571 176.727 176.117 0.065 0.000 1.275 38 I CA 0.108 61.462 61.300 0.091 0.000 1.214 38 I CB 0.378 38.389 38.000 0.019 0.000 1.018 38 I HN 0.560 nan 8.210 nan 0.000 0.439 39 G N 0.886 109.696 108.800 0.016 0.000 2.327 39 G HA2 0.381 4.313 3.960 -0.047 0.000 0.291 39 G HA3 0.381 4.313 3.960 -0.047 0.000 0.291 39 G C -1.599 173.277 174.900 -0.039 0.000 1.290 39 G CA -1.117 43.984 45.100 0.001 0.000 0.857 39 G HN 0.145 nan 8.290 nan 0.000 0.520 40 R N -0.106 120.378 120.500 -0.027 0.000 2.686 40 R HA 0.678 4.990 4.340 -0.047 0.000 0.286 40 R C 0.634 176.931 176.300 -0.006 0.000 0.969 40 R CA -0.265 55.814 56.100 -0.034 0.000 0.898 40 R CB 2.051 32.331 30.300 -0.033 0.000 1.183 40 R HN 0.919 nan 8.270 nan 0.000 0.456 41 S N 0.885 116.596 115.700 0.018 0.000 2.617 41 S HA -0.073 4.369 4.470 -0.047 0.000 0.255 41 S C 1.177 175.818 174.600 0.069 0.000 1.318 41 S CA -0.318 57.921 58.200 0.066 0.000 0.978 41 S CB 0.254 63.515 63.200 0.102 0.000 0.961 41 S HN 0.722 nan 8.310 nan 0.000 0.582 42 Y N 1.166 121.475 120.300 0.015 0.000 2.114 42 Y HA -0.159 4.362 4.550 -0.048 0.000 0.282 42 Y C 2.085 177.992 175.900 0.012 0.000 1.165 42 Y CA 2.332 60.439 58.100 0.010 0.000 1.148 42 Y CB -0.395 38.072 38.460 0.012 0.000 0.972 42 Y HN 0.811 nan 8.280 nan 0.000 0.504 43 E N -0.603 119.652 120.200 0.093 0.000 2.445 43 E HA 0.156 4.477 4.350 -0.047 0.000 0.189 43 E C 1.206 177.795 176.600 -0.019 0.000 1.069 43 E CA 0.428 56.839 56.400 0.018 0.000 0.871 43 E CB -0.209 29.559 29.700 0.114 0.000 0.991 43 E HN 0.671 nan 8.360 nan 0.000 0.481 44 G N 2.266 111.045 108.800 -0.035 0.000 2.143 44 G HA2 -0.333 3.599 3.960 -0.047 0.000 0.249 44 G HA3 -0.333 3.599 3.960 -0.047 0.000 0.249 44 G C 0.088 174.992 174.900 0.007 0.000 0.981 44 G CA -0.169 44.914 45.100 -0.028 0.000 0.665 44 G HN 0.204 nan 8.290 nan 0.000 0.528 45 R N 1.178 121.700 120.500 0.036 0.000 2.438 45 R HA 0.398 4.710 4.340 -0.047 0.000 0.287 45 R C -2.160 174.141 176.300 0.002 0.000 1.077 45 R CA -1.475 54.664 56.100 0.064 0.000 1.034 45 R CB 0.642 31.012 30.300 0.116 0.000 0.993 45 R HN 0.163 nan 8.270 nan 0.000 0.459 46 P HA 0.010 nan 4.420 nan 0.000 0.268 46 P C -0.441 176.551 177.300 -0.512 0.000 1.205 46 P CA 0.421 63.283 63.100 -0.396 0.000 0.771 46 P CB 0.611 31.888 31.700 -0.704 0.000 0.858 47 I N 3.718 124.030 120.570 -0.430 0.000 2.330 47 I HA 0.248 4.389 4.170 -0.047 0.000 0.289 47 I C -0.242 175.707 176.117 -0.280 0.000 1.001 47 I CA -0.713 60.444 61.300 -0.240 0.000 1.193 47 I CB 0.500 38.468 38.000 -0.055 0.000 1.345 47 I HN 0.237 nan 8.210 nan 0.000 0.461 48 Y N 5.302 125.552 120.300 -0.084 0.000 2.377 48 Y HA 0.559 5.080 4.550 -0.048 0.000 0.339 48 Y C -0.034 175.822 175.900 -0.074 0.000 1.011 48 Y CA -1.076 56.941 58.100 -0.139 0.000 1.093 48 Y CB 1.946 40.218 38.460 -0.312 0.000 1.201 48 Y HN 0.137 nan 8.280 nan 0.000 0.455 49 V N 5.202 125.191 119.914 0.125 0.000 2.487 49 V HA 0.378 4.469 4.120 -0.047 0.000 0.298 49 V C -0.378 175.750 176.094 0.057 0.000 1.028 49 V CA -1.014 61.319 62.300 0.055 0.000 0.860 49 V CB 1.780 33.589 31.823 -0.024 0.000 0.991 49 V HN 0.567 nan 8.190 nan 0.000 0.427 50 L N 5.048 126.297 121.223 0.043 0.000 2.281 50 L HA 0.467 4.779 4.340 -0.047 0.000 0.285 50 L C 0.333 177.139 176.870 -0.106 0.000 1.074 50 L CA -0.110 54.677 54.840 -0.088 0.000 0.817 50 L CB 0.816 42.822 42.059 -0.089 0.000 1.168 50 L HN 0.562 nan 8.230 nan 0.000 0.434 51 K N 4.035 124.285 120.400 -0.250 0.000 2.234 51 K HA 0.401 4.692 4.320 -0.047 0.000 0.277 51 K C -1.321 174.932 176.600 -0.579 0.000 1.038 51 K CA -0.477 55.594 56.287 -0.360 0.000 0.888 51 K CB 0.652 33.056 32.500 -0.159 0.000 1.091 51 K HN 0.233 nan 8.250 nan 0.000 0.467 52 F N 2.405 122.175 119.950 -0.299 0.000 2.388 52 F HA 0.333 4.835 4.527 -0.041 0.000 0.358 52 F C 0.374 175.976 175.800 -0.329 0.000 1.122 52 F CA -0.380 57.471 58.000 -0.249 0.000 1.056 52 F CB 1.899 40.791 39.000 -0.180 0.000 1.155 52 F HN 0.373 nan 8.300 nan 0.000 0.461 53 S N 0.797 116.390 115.700 -0.179 0.000 2.533 53 S HA 0.432 4.874 4.470 -0.047 0.000 0.271 53 S C 0.201 174.678 174.600 -0.205 0.000 1.143 53 S CA -0.278 57.807 58.200 -0.191 0.000 0.891 53 S CB 1.339 64.448 63.200 -0.150 0.000 1.105 53 S HN 0.713 nan 8.310 nan 0.000 0.468 54 T N 0.401 114.836 114.554 -0.199 0.000 3.092 54 T HA 0.637 4.959 4.350 -0.047 0.000 0.258 54 T C 0.948 175.600 174.700 -0.081 0.000 1.031 54 T CA 0.585 62.585 62.100 -0.168 0.000 0.925 54 T CB -0.076 68.681 68.868 -0.184 0.000 1.036 54 T HN 1.548 nan 8.240 nan 0.000 0.544 55 G N -0.516 108.243 108.800 -0.068 0.000 2.320 55 G HA2 0.490 4.421 3.960 -0.047 0.000 0.274 55 G HA3 0.490 4.421 3.960 -0.047 0.000 0.274 55 G C 0.027 174.913 174.900 -0.023 0.000 1.324 55 G CA -0.136 44.942 45.100 -0.036 0.000 0.957 55 G HN 1.532 nan 8.290 nan 0.000 0.481 56 G N -1.549 107.243 108.800 -0.014 0.000 2.860 56 G HA2 0.393 4.325 3.960 -0.047 0.000 0.553 56 G HA3 0.393 4.325 3.960 -0.047 0.000 0.553 56 G C 1.121 176.019 174.900 -0.003 0.000 1.439 56 G CA 1.678 46.773 45.100 -0.009 0.000 0.879 56 G HN 2.946 nan 8.290 nan 0.000 0.545 57 S N -1.646 114.048 115.700 -0.010 0.000 2.034 57 S HA -0.123 4.319 4.470 -0.047 0.000 0.246 57 S C 0.613 175.188 174.600 -0.041 0.000 1.466 57 S CA 1.308 59.495 58.200 -0.022 0.000 1.036 57 S CB -1.719 61.472 63.200 -0.015 0.000 1.349 57 S HN 3.010 nan 8.310 nan 0.000 0.685 58 N N 1.069 119.732 118.700 -0.061 0.000 2.738 58 N HA -0.183 4.529 4.740 -0.047 0.000 0.249 58 N C -0.288 175.179 175.510 -0.071 0.000 1.047 58 N CA 1.338 54.301 53.050 -0.146 0.000 0.707 58 N CB -1.301 37.066 38.487 -0.199 0.000 0.937 58 N HN 0.853 nan 8.380 nan 0.000 0.545 59 R N 0.136 120.644 120.500 0.012 0.000 2.698 59 R HA 0.127 4.439 4.340 -0.047 0.000 0.266 59 R C -2.001 174.358 176.300 0.097 0.000 1.026 59 R CA -0.888 55.238 56.100 0.043 0.000 1.102 59 R CB 0.094 30.415 30.300 0.034 0.000 0.978 59 R HN 0.248 nan 8.270 nan 0.000 0.436 60 P HA -0.042 nan 4.420 nan 0.000 0.265 60 P C -1.193 176.161 177.300 0.089 0.000 1.187 60 P CA 0.524 63.681 63.100 0.095 0.000 0.766 60 P CB 0.797 32.545 31.700 0.081 0.000 0.820 61 A N 3.300 126.138 122.820 0.029 0.000 2.469 61 A HA 0.732 5.023 4.320 -0.047 0.000 0.299 61 A C -1.199 176.544 177.584 0.265 0.000 1.098 61 A CA -0.553 51.489 52.037 0.008 0.000 0.737 61 A CB 1.159 19.907 19.000 -0.419 0.000 1.312 61 A HN 0.334 nan 8.150 nan 0.000 0.414 62 I N 1.466 122.293 120.570 0.428 0.000 2.378 62 I HA 0.266 4.407 4.170 -0.047 0.000 0.291 62 I C -0.538 176.065 176.117 0.811 0.000 0.992 62 I CA -0.505 61.133 61.300 0.563 0.000 1.154 62 I CB 1.296 39.487 38.000 0.318 0.000 1.315 62 I HN 0.815 nan 8.210 nan 0.000 0.448 63 W N 8.521 130.174 121.300 0.589 0.000 2.469 63 W HA 0.619 5.248 4.660 -0.053 0.000 0.320 63 W C -1.628 174.942 176.519 0.085 0.000 1.086 63 W CA -0.610 56.889 57.345 0.257 0.000 1.211 63 W CB 1.543 30.809 29.460 -0.323 0.000 1.298 63 W HN 0.326 nan 8.180 nan 0.000 0.525 64 I N 5.355 125.501 120.570 -0.707 0.000 2.512 64 I HA 0.120 4.262 4.170 -0.047 0.000 0.287 64 I C -0.997 174.666 176.117 -0.757 0.000 1.069 64 I CA -0.615 60.418 61.300 -0.445 0.000 1.056 64 I CB 2.082 40.089 38.000 0.013 0.000 1.229 64 I HN 0.339 nan 8.210 nan 0.000 0.429 65 D N 6.663 126.826 120.400 -0.395 0.000 2.350 65 D HA 0.763 5.375 4.640 -0.047 0.000 0.245 65 D C -1.015 175.280 176.300 -0.009 0.000 1.036 65 D CA -0.501 53.416 54.000 -0.137 0.000 0.848 65 D CB 1.978 42.945 40.800 0.278 0.000 1.307 65 D HN 0.215 nan 8.370 nan 0.000 0.469 66 L N 0.943 122.146 121.223 -0.033 0.000 2.333 66 L HA 0.737 5.049 4.340 -0.047 0.000 0.263 66 L C 1.185 178.020 176.870 -0.059 0.000 1.014 66 L CA -0.799 54.011 54.840 -0.050 0.000 0.820 66 L CB 2.009 44.016 42.059 -0.086 0.000 1.352 66 L HN 0.809 nan 8.230 nan 0.000 0.421 67 G N 0.647 109.403 108.800 -0.073 0.000 2.225 67 G HA2 -0.302 3.629 3.960 -0.047 0.000 0.267 67 G HA3 -0.302 3.629 3.960 -0.047 0.000 0.267 67 G C 0.845 175.743 174.900 -0.004 0.000 1.024 67 G CA 0.824 45.899 45.100 -0.041 0.000 0.784 67 G HN 0.717 nan 8.290 nan 0.000 0.507 68 I N -0.687 119.837 120.570 -0.076 0.000 2.361 68 I HA -0.017 4.124 4.170 -0.047 0.000 0.251 68 I C 1.166 177.270 176.117 -0.021 0.000 1.133 68 I CA 0.932 62.208 61.300 -0.041 0.000 1.413 68 I CB 0.090 38.066 38.000 -0.041 0.000 1.073 68 I HN 0.452 nan 8.210 nan 0.000 0.424 69 H N -0.542 118.564 119.070 0.060 0.000 2.556 69 H HA 0.154 4.682 4.556 -0.046 0.000 0.310 69 H C 1.409 176.812 175.328 0.125 0.000 1.057 69 H CA -0.124 55.978 56.048 0.091 0.000 1.264 69 H CB 1.175 31.002 29.762 0.108 0.000 1.404 69 H HN 0.136 nan 8.280 nan 0.000 0.462 70 S N 3.553 119.441 115.700 0.313 0.000 2.402 70 S HA -0.223 4.219 4.470 -0.047 0.000 0.229 70 S C 1.918 176.809 174.600 0.485 0.000 1.021 70 S CA 0.834 59.289 58.200 0.426 0.000 0.974 70 S CB -0.103 63.416 63.200 0.531 0.000 0.800 70 S HN 0.733 nan 8.310 nan 0.000 0.484 71 R N 1.818 122.453 120.500 0.225 0.000 2.316 71 R HA 0.108 4.419 4.340 -0.047 0.000 0.202 71 R C 0.236 176.593 176.300 0.095 0.000 1.029 71 R CA 0.865 56.972 56.100 0.011 0.000 1.018 71 R CB -0.582 29.504 30.300 -0.356 0.000 0.888 71 R HN 0.418 nan 8.270 nan 0.000 0.471 72 E N 0.943 121.311 120.200 0.280 0.000 2.261 72 E HA -0.027 4.295 4.350 -0.047 0.000 0.308 72 E C -0.273 176.607 176.600 0.466 0.000 1.400 72 E CA -0.523 56.110 56.400 0.389 0.000 1.542 72 E CB -0.016 29.903 29.700 0.366 0.000 1.369 72 E HN 0.353 nan 8.360 nan 0.000 0.493 73 W N 0.504 121.898 121.300 0.157 0.000 2.331 73 W HA -0.198 4.433 4.660 -0.048 0.000 0.291 73 W C 1.847 178.532 176.519 0.276 0.000 1.214 73 W CA 0.306 57.735 57.345 0.140 0.000 1.228 73 W CB -0.478 28.839 29.460 -0.239 0.000 1.135 73 W HN 0.421 nan 8.180 nan 0.000 0.537 74 I N 1.066 121.939 120.570 0.504 0.000 2.335 74 I HA -0.299 3.842 4.170 -0.047 0.000 0.251 74 I C 2.562 178.813 176.117 0.224 0.000 1.129 74 I CA 2.424 63.971 61.300 0.411 0.000 1.402 74 I CB -0.966 37.224 38.000 0.316 0.000 1.069 74 I HN 0.055 nan 8.210 nan 0.000 0.424 75 T N -1.988 112.683 114.554 0.195 0.000 2.701 75 T HA -0.206 4.115 4.350 -0.047 0.000 0.263 75 T C 1.822 176.502 174.700 -0.034 0.000 1.040 75 T CA 1.427 63.560 62.100 0.055 0.000 1.147 75 T CB -0.633 68.275 68.868 0.066 0.000 0.865 75 T HN 0.378 nan 8.240 nan 0.000 0.426 76 Q N 1.660 121.446 119.800 -0.023 0.000 2.124 76 Q HA 0.224 4.536 4.340 -0.047 0.000 0.202 76 Q C 2.692 178.657 176.000 -0.058 0.000 0.977 76 Q CA 1.663 57.384 55.803 -0.138 0.000 0.850 76 Q CB -0.812 27.687 28.738 -0.398 0.000 0.901 76 Q HN 0.745 nan 8.270 nan 0.000 0.429 77 A N -0.012 122.852 122.820 0.074 0.000 1.902 77 A HA -0.192 4.099 4.320 -0.047 0.000 0.217 77 A C 2.239 179.825 177.584 0.004 0.000 1.181 77 A CA 1.899 53.994 52.037 0.096 0.000 0.623 77 A CB -0.919 18.169 19.000 0.146 0.000 0.818 77 A HN 0.365 nan 8.150 nan 0.000 0.443 78 T N -0.343 114.149 114.554 -0.102 0.000 2.821 78 T HA -0.007 4.314 4.350 -0.047 0.000 0.267 78 T C 1.957 176.365 174.700 -0.487 0.000 1.046 78 T CA 1.315 63.224 62.100 -0.318 0.000 1.139 78 T CB -0.543 68.059 68.868 -0.443 0.000 0.871 78 T HN 0.589 nan 8.240 nan 0.000 0.454 79 G N 1.095 109.675 108.800 -0.367 0.000 2.440 79 G HA2 -0.186 3.746 3.960 -0.047 0.000 0.218 79 G HA3 -0.186 3.746 3.960 -0.047 0.000 0.218 79 G C 1.694 176.489 174.900 -0.175 0.000 1.154 79 G CA 0.892 45.826 45.100 -0.276 0.000 0.767 79 G HN 0.428 nan 8.290 nan 0.000 0.552 80 V N -0.610 119.188 119.914 -0.194 0.000 2.295 80 V HA -0.165 3.926 4.120 -0.047 0.000 0.246 80 V C 2.248 178.224 176.094 -0.197 0.000 1.049 80 V CA 1.913 63.966 62.300 -0.410 0.000 1.024 80 V CB -0.563 30.920 31.823 -0.567 0.000 0.648 80 V HN 0.631 nan 8.190 nan 0.000 0.447 81 W N -0.266 120.930 121.300 -0.173 0.000 2.381 81 W HA -0.165 4.462 4.660 -0.055 0.000 0.301 81 W C 2.244 178.608 176.519 -0.258 0.000 1.205 81 W CA 1.327 58.577 57.345 -0.158 0.000 1.285 81 W CB -0.252 29.145 29.460 -0.105 0.000 1.133 81 W HN 0.201 nan 8.180 nan 0.000 0.521 82 F N 0.668 120.470 119.950 -0.246 0.000 2.095 82 F HA -0.181 4.329 4.527 -0.028 0.000 0.298 82 F C 2.527 177.431 175.800 -1.494 0.000 1.104 82 F CA 1.489 58.972 58.000 -0.861 0.000 1.232 82 F CB -1.691 36.889 39.000 -0.699 0.000 0.987 82 F HN -0.013 nan 8.300 nan 0.000 0.475 83 A N -0.274 122.169 122.820 -0.629 0.000 1.883 83 A HA -0.262 4.029 4.320 -0.047 0.000 0.217 83 A C 2.241 179.635 177.584 -0.316 0.000 1.186 83 A CA 2.141 53.952 52.037 -0.376 0.000 0.624 83 A CB -0.702 18.452 19.000 0.256 0.000 0.822 83 A HN 0.247 nan 8.150 nan 0.000 0.444 84 K N 0.210 120.462 120.400 -0.246 0.000 2.026 84 K HA -0.163 4.129 4.320 -0.047 0.000 0.208 84 K C 1.971 178.214 176.600 -0.596 0.000 1.048 84 K CA 2.061 58.162 56.287 -0.309 0.000 0.929 84 K CB -0.260 32.037 32.500 -0.337 0.000 0.713 84 K HN 0.252 nan 8.250 nan 0.000 0.439 85 K N -0.164 119.650 120.400 -0.977 0.000 2.103 85 K HA -0.088 4.204 4.320 -0.047 0.000 0.207 85 K C 1.772 177.955 176.600 -0.694 0.000 1.048 85 K CA 1.467 57.116 56.287 -1.063 0.000 0.930 85 K CB -0.486 31.078 32.500 -1.559 0.000 0.716 85 K HN 0.132 nan 8.250 nan 0.000 0.444 86 F N 0.753 120.246 119.950 -0.762 0.000 2.134 86 F HA -0.128 4.386 4.527 -0.020 0.000 0.299 86 F C 2.463 178.197 175.800 -0.110 0.000 1.097 86 F CA 1.678 59.380 58.000 -0.496 0.000 1.264 86 F CB -1.701 36.835 39.000 -0.774 0.000 1.001 86 F HN 0.279 nan 8.300 nan 0.000 0.479 87 T N -2.572 111.954 114.554 -0.047 0.000 2.951 87 T HA -0.082 4.239 4.350 -0.047 0.000 0.268 87 T C 1.626 176.248 174.700 -0.130 0.000 1.073 87 T CA 1.161 63.141 62.100 -0.200 0.000 1.134 87 T CB -0.349 68.068 68.868 -0.751 0.000 0.884 87 T HN 0.334 nan 8.240 nan 0.000 0.479 88 E N 1.113 121.219 120.200 -0.156 0.000 2.046 88 E HA -0.077 4.245 4.350 -0.047 0.000 0.190 88 E C 1.701 178.299 176.600 -0.004 0.000 0.982 88 E CA 1.354 57.691 56.400 -0.105 0.000 0.800 88 E CB -0.042 29.521 29.700 -0.228 0.000 0.756 88 E HN 0.485 nan 8.360 nan 0.000 0.449 89 D N -0.624 119.795 120.400 0.032 0.000 2.305 89 D HA -0.053 4.559 4.640 -0.047 0.000 0.206 89 D C -0.119 176.388 176.300 0.344 0.000 0.974 89 D CA 0.185 54.273 54.000 0.147 0.000 0.871 89 D CB -0.019 40.822 40.800 0.068 0.000 0.947 89 D HN 0.063 nan 8.370 nan 0.000 0.516 90 Y N 0.924 121.420 120.300 0.327 0.000 2.677 90 Y HA 0.301 4.814 4.550 -0.062 0.000 0.335 90 Y C 1.536 177.494 175.900 0.097 0.000 1.162 90 Y CA 0.918 59.131 58.100 0.189 0.000 1.483 90 Y CB 0.154 38.673 38.460 0.099 0.000 1.209 90 Y HN 0.187 nan 8.280 nan 0.000 0.528 91 G N 3.982 112.384 108.800 -0.663 0.000 2.213 91 G HA2 -0.280 3.652 3.960 -0.047 0.000 0.236 91 G HA3 -0.280 3.652 3.960 -0.047 0.000 0.236 91 G C 0.811 175.607 174.900 -0.173 0.000 0.991 91 G CA 0.577 45.406 45.100 -0.452 0.000 0.629 91 G HN 0.522 nan 8.290 nan 0.000 0.517 92 Q N 0.139 119.896 119.800 -0.071 0.000 2.606 92 Q HA 0.251 4.562 4.340 -0.047 0.000 0.215 92 Q C 0.636 176.647 176.000 0.017 0.000 0.908 92 Q CA 0.878 56.675 55.803 -0.011 0.000 0.908 92 Q CB -0.085 28.664 28.738 0.019 0.000 1.120 92 Q HN 0.452 nan 8.270 nan 0.000 0.628 93 D N 1.390 121.837 120.400 0.078 0.000 2.325 93 D HA 0.103 4.714 4.640 -0.047 0.000 0.251 93 D C -1.883 174.467 176.300 0.085 0.000 1.196 93 D CA -1.892 52.169 54.000 0.101 0.000 0.866 93 D CB 1.607 42.516 40.800 0.182 0.000 1.101 93 D HN -0.096 nan 8.370 nan 0.000 0.476 94 P HA -0.128 nan 4.420 nan 0.000 0.216 94 P C 1.475 178.788 177.300 0.021 0.000 1.153 94 P CA 0.809 63.911 63.100 0.004 0.000 0.848 94 P CB 0.232 31.927 31.700 -0.008 0.000 0.787 95 S N -1.546 114.179 115.700 0.043 0.000 2.353 95 S HA -0.197 4.245 4.470 -0.047 0.000 0.222 95 S C 1.812 176.472 174.600 0.100 0.000 1.035 95 S CA 1.129 59.356 58.200 0.044 0.000 1.025 95 S CB -1.067 62.148 63.200 0.025 0.000 0.902 95 S HN -0.006 nan 8.310 nan 0.000 0.440 96 F N 2.126 122.083 119.950 0.012 0.000 2.206 96 F HA 0.025 4.506 4.527 -0.076 0.000 0.298 96 F C 2.412 178.269 175.800 0.095 0.000 1.090 96 F CA 1.877 59.913 58.000 0.062 0.000 1.323 96 F CB -1.053 38.042 39.000 0.157 0.000 1.028 96 F HN 0.183 nan 8.300 nan 0.000 0.492 97 T N 0.546 115.112 114.554 0.021 0.000 2.720 97 T HA -0.196 4.125 4.350 -0.047 0.000 0.268 97 T C 2.238 176.916 174.700 -0.037 0.000 1.037 97 T CA 1.455 63.522 62.100 -0.055 0.000 1.144 97 T CB -0.810 67.946 68.868 -0.187 0.000 0.864 97 T HN 0.347 nan 8.240 nan 0.000 0.444 98 A N 0.951 123.744 122.820 -0.045 0.000 1.933 98 A HA -0.007 4.285 4.320 -0.047 0.000 0.218 98 A C 2.264 179.805 177.584 -0.073 0.000 1.175 98 A CA 1.129 53.141 52.037 -0.041 0.000 0.628 98 A CB -0.750 18.231 19.000 -0.030 0.000 0.814 98 A HN 0.516 nan 8.150 nan 0.000 0.444 99 I N -0.931 119.568 120.570 -0.118 0.000 2.127 99 I HA -0.241 3.901 4.170 -0.047 0.000 0.241 99 I C 2.199 178.187 176.117 -0.215 0.000 1.075 99 I CA 1.025 62.233 61.300 -0.153 0.000 1.334 99 I CB -0.241 37.672 38.000 -0.144 0.000 1.040 99 I HN 0.233 nan 8.210 nan 0.000 0.405 100 L N 0.172 121.182 121.223 -0.355 0.000 2.376 100 L HA -0.136 4.175 4.340 -0.047 0.000 0.219 100 L C 1.662 178.427 176.870 -0.175 0.000 1.133 100 L CA 1.686 56.313 54.840 -0.354 0.000 0.816 100 L CB -1.012 40.693 42.059 -0.590 0.000 0.933 100 L HN 0.199 nan 8.230 nan 0.000 0.449 101 D N -1.791 118.579 120.400 -0.050 0.000 2.317 101 D HA -0.016 4.596 4.640 -0.047 0.000 0.211 101 D C 1.792 178.073 176.300 -0.031 0.000 0.966 101 D CA 0.729 54.729 54.000 0.001 0.000 0.876 101 D CB 0.484 41.310 40.800 0.044 0.000 0.927 101 D HN 0.197 nan 8.370 nan 0.000 0.519 102 S N -1.235 114.436 115.700 -0.048 0.000 2.649 102 S HA 0.285 4.727 4.470 -0.047 0.000 0.246 102 S C 0.600 175.183 174.600 -0.028 0.000 1.057 102 S CA -0.234 57.947 58.200 -0.031 0.000 1.051 102 S CB 1.391 64.578 63.200 -0.022 0.000 1.018 102 S HN 0.055 nan 8.310 nan 0.000 0.569 103 M N 1.195 120.763 119.600 -0.054 0.000 2.593 103 M HA 0.479 4.931 4.480 -0.047 0.000 0.290 103 M C -1.786 174.471 176.300 -0.071 0.000 1.244 103 M CA -0.756 54.525 55.300 -0.033 0.000 0.857 103 M CB 1.932 34.521 32.600 -0.018 0.000 1.738 103 M HN -0.147 nan 8.290 nan 0.000 0.461 104 D N 1.421 121.804 120.400 -0.028 0.000 2.228 104 D HA 0.672 5.283 4.640 -0.047 0.000 0.247 104 D C -0.980 175.267 176.300 -0.088 0.000 0.995 104 D CA -0.165 53.766 54.000 -0.115 0.000 0.903 104 D CB 1.890 42.618 40.800 -0.120 0.000 1.205 104 D HN 0.385 nan 8.370 nan 0.000 0.459 105 I N 1.190 121.654 120.570 -0.177 0.000 2.406 105 I HA 0.323 4.464 4.170 -0.047 0.000 0.290 105 I C -0.774 175.300 176.117 -0.071 0.000 0.999 105 I CA -0.752 60.533 61.300 -0.026 0.000 1.124 105 I CB 1.141 39.038 38.000 -0.171 0.000 1.289 105 I HN 0.067 nan 8.210 nan 0.000 0.441 106 F N 6.757 126.918 119.950 0.352 0.000 2.426 106 F HA 0.509 5.006 4.527 -0.050 0.000 0.348 106 F C -0.365 175.423 175.800 -0.019 0.000 1.124 106 F CA -0.710 57.468 58.000 0.297 0.000 1.008 106 F CB 1.574 40.927 39.000 0.589 0.000 1.139 106 F HN 0.217 nan 8.300 nan 0.000 0.452 107 L N 3.927 125.242 121.223 0.153 0.000 2.343 107 L HA 0.443 4.754 4.340 -0.047 0.000 0.278 107 L C -0.620 176.189 176.870 -0.101 0.000 0.996 107 L CA -0.294 54.564 54.840 0.031 0.000 0.831 107 L CB 1.498 43.771 42.059 0.357 0.000 1.232 107 L HN 0.629 nan 8.230 nan 0.000 0.413 108 E N 4.837 124.844 120.200 -0.322 0.000 2.063 108 E HA 0.255 4.577 4.350 -0.047 0.000 0.265 108 E C 0.476 177.034 176.600 -0.070 0.000 0.919 108 E CA -0.179 56.120 56.400 -0.168 0.000 0.756 108 E CB 0.759 30.355 29.700 -0.173 0.000 1.120 108 E HN 0.803 nan 8.360 nan 0.000 0.414 109 I N 2.986 123.554 120.570 -0.004 0.000 2.353 109 I HA -0.091 4.051 4.170 -0.047 0.000 0.248 109 I C 0.424 176.499 176.117 -0.070 0.000 1.119 109 I CA 0.615 61.897 61.300 -0.031 0.000 1.417 109 I CB 0.415 38.417 38.000 0.004 0.000 1.078 109 I HN 0.299 nan 8.210 nan 0.000 0.421 110 V N 0.951 120.863 119.914 -0.003 0.000 2.266 110 V HA 0.132 4.224 4.120 -0.047 0.000 0.266 110 V C 0.853 176.982 176.094 0.059 0.000 1.036 110 V CA -0.168 62.102 62.300 -0.051 0.000 0.828 110 V CB 0.522 32.304 31.823 -0.069 0.000 1.081 110 V HN 0.166 nan 8.190 nan 0.000 0.449 111 T N 1.416 116.003 114.554 0.055 0.000 2.995 111 T HA -0.067 4.255 4.350 -0.047 0.000 0.269 111 T C 1.092 175.870 174.700 0.129 0.000 1.091 111 T CA 1.417 63.589 62.100 0.121 0.000 1.128 111 T CB -0.168 68.791 68.868 0.153 0.000 0.891 111 T HN 0.545 nan 8.240 nan 0.000 0.492 112 N N 1.112 119.889 118.700 0.129 0.000 2.841 112 N HA 0.212 4.923 4.740 -0.047 0.000 0.257 112 N C -2.179 173.464 175.510 0.221 0.000 1.396 112 N CA -2.350 50.803 53.050 0.173 0.000 0.823 112 N CB 1.371 39.974 38.487 0.194 0.000 1.162 112 N HN -0.033 nan 8.380 nan 0.000 0.503 113 P HA -0.036 nan 4.420 nan 0.000 0.219 113 P C 0.344 177.799 177.300 0.258 0.000 1.150 113 P CA 0.996 64.238 63.100 0.236 0.000 0.814 113 P CB 0.633 32.457 31.700 0.206 0.000 0.787 114 D N 0.202 120.733 120.400 0.219 0.000 2.097 114 D HA -0.094 4.518 4.640 -0.047 0.000 0.197 114 D C 2.393 178.844 176.300 0.252 0.000 0.984 114 D CA 1.721 55.839 54.000 0.197 0.000 0.826 114 D CB -1.227 39.669 40.800 0.159 0.000 0.973 114 D HN 0.168 nan 8.370 nan 0.000 0.460 115 G N 0.093 109.090 108.800 0.329 0.000 2.440 115 G HA2 -0.286 3.645 3.960 -0.047 0.000 0.218 115 G HA3 -0.286 3.645 3.960 -0.047 0.000 0.218 115 G C 1.478 176.704 174.900 0.543 0.000 1.154 115 G CA 0.356 45.752 45.100 0.494 0.000 0.767 115 G HN 0.195 nan 8.290 nan 0.000 0.552 116 F N 2.437 122.572 119.950 0.308 0.000 2.113 116 F HA 0.103 4.603 4.527 -0.045 0.000 0.297 116 F C 2.819 178.828 175.800 0.349 0.000 1.103 116 F CA 1.039 59.225 58.000 0.310 0.000 1.248 116 F CB -0.588 38.521 39.000 0.182 0.000 0.999 116 F HN 0.230 nan 8.300 nan 0.000 0.475 117 A N -0.246 122.725 122.820 0.252 0.000 1.917 117 A HA -0.273 4.019 4.320 -0.047 0.000 0.219 117 A C 2.213 179.891 177.584 0.157 0.000 1.182 117 A CA 1.827 53.925 52.037 0.102 0.000 0.633 117 A CB -1.693 17.366 19.000 0.098 0.000 0.819 117 A HN 0.483 nan 8.150 nan 0.000 0.448 118 F N 1.655 121.635 119.950 0.050 0.000 2.186 118 F HA -0.151 4.347 4.527 -0.048 0.000 0.299 118 F C 2.743 178.566 175.800 0.040 0.000 1.090 118 F CA 2.183 60.168 58.000 -0.024 0.000 1.307 118 F CB -0.384 38.497 39.000 -0.198 0.000 1.019 118 F HN 0.363 nan 8.300 nan 0.000 0.489 119 T N -3.409 111.286 114.554 0.235 0.000 3.007 119 T HA -0.172 4.149 4.350 -0.047 0.000 0.270 119 T C 1.853 176.551 174.700 -0.002 0.000 1.107 119 T CA 1.482 63.662 62.100 0.134 0.000 1.118 119 T CB -0.650 68.417 68.868 0.332 0.000 0.889 119 T HN 0.421 nan 8.240 nan 0.000 0.506 120 H N 1.091 120.174 119.070 0.022 0.000 2.431 120 H HA 0.154 4.681 4.556 -0.048 0.000 0.295 120 H C 2.725 177.996 175.328 -0.095 0.000 1.038 120 H CA 1.587 57.624 56.048 -0.019 0.000 1.360 120 H CB 0.239 29.898 29.762 -0.173 0.000 1.433 120 H HN 0.641 nan 8.280 nan 0.000 0.536 121 S N -0.601 115.062 115.700 -0.062 0.000 2.492 121 S HA 0.061 4.503 4.470 -0.047 0.000 0.218 121 S C 1.571 176.001 174.600 -0.282 0.000 1.016 121 S CA 0.110 58.226 58.200 -0.140 0.000 0.916 121 S CB 0.630 63.765 63.200 -0.108 0.000 0.791 121 S HN 0.203 nan 8.310 nan 0.000 0.513 122 Q N 0.182 119.671 119.800 -0.519 0.000 2.546 122 Q HA 0.343 4.655 4.340 -0.047 0.000 0.226 122 Q C -0.588 175.100 176.000 -0.520 0.000 0.769 122 Q CA 0.279 55.685 55.803 -0.662 0.000 0.954 122 Q CB 0.235 28.226 28.738 -1.244 0.000 1.319 122 Q HN 0.502 nan 8.270 nan 0.000 0.534 123 N N 0.785 119.163 118.700 -0.536 0.000 2.594 123 N HA 0.140 4.852 4.740 -0.047 0.000 0.280 123 N C 0.047 175.526 175.510 -0.052 0.000 1.156 123 N CA 0.070 53.015 53.050 -0.176 0.000 0.831 123 N CB 1.427 39.964 38.487 0.083 0.000 1.379 123 N HN -0.124 nan 8.380 nan 0.000 0.536 124 R N 3.040 123.459 120.500 -0.136 0.000 2.200 124 R HA 0.130 4.441 4.340 -0.047 0.000 0.234 124 R C 0.741 176.912 176.300 -0.215 0.000 1.127 124 R CA 1.505 57.450 56.100 -0.258 0.000 0.989 124 R CB -0.185 29.894 30.300 -0.367 0.000 0.869 124 R HN 0.682 nan 8.270 nan 0.000 0.459 125 L N -0.276 120.900 121.223 -0.079 0.000 2.653 125 L HA 0.175 4.487 4.340 -0.047 0.000 0.231 125 L C 0.325 177.185 176.870 -0.017 0.000 1.153 125 L CA -0.635 54.144 54.840 -0.101 0.000 0.933 125 L CB -0.174 41.850 42.059 -0.059 0.000 1.175 125 L HN 0.234 nan 8.230 nan 0.000 0.473 126 W N 2.982 124.279 121.300 -0.005 0.000 2.210 126 W HA 0.033 4.664 4.660 -0.048 0.000 0.330 126 W C 0.974 177.520 176.519 0.045 0.000 1.334 126 W CA 0.177 57.581 57.345 0.099 0.000 1.227 126 W CB 0.804 30.474 29.460 0.351 0.000 1.178 126 W HN 0.300 nan 8.180 nan 0.000 0.560 127 R N 2.788 122.879 120.500 -0.683 0.000 2.383 127 R HA 0.210 4.521 4.340 -0.047 0.000 0.205 127 R C 0.274 176.426 176.300 -0.247 0.000 0.875 127 R CA -0.208 55.669 56.100 -0.370 0.000 1.039 127 R CB 0.182 30.223 30.300 -0.432 0.000 1.267 127 R HN 0.200 nan 8.270 nan 0.000 0.635 128 K N 1.768 121.783 120.400 -0.641 0.000 2.155 128 K HA 0.129 4.421 4.320 -0.047 0.000 0.237 128 K C 0.312 177.066 176.600 0.256 0.000 1.040 128 K CA 0.268 56.463 56.287 -0.153 0.000 0.912 128 K CB 0.704 33.058 32.500 -0.242 0.000 1.137 128 K HN 0.168 nan 8.250 nan 0.000 0.498 129 T N -0.928 113.768 114.554 0.237 0.000 2.681 129 T HA 0.128 4.450 4.350 -0.047 0.000 0.333 129 T C 0.800 175.676 174.700 0.294 0.000 1.049 129 T CA -0.305 61.940 62.100 0.242 0.000 1.002 129 T CB 0.418 69.349 68.868 0.104 0.000 1.161 129 T HN 0.368 nan 8.240 nan 0.000 0.519 130 R N 0.473 121.022 120.500 0.080 0.000 2.662 130 R HA 0.258 4.569 4.340 -0.047 0.000 0.396 130 R C 0.475 176.563 176.300 -0.353 0.000 1.096 130 R CA -0.233 55.798 56.100 -0.115 0.000 1.081 130 R CB -0.240 29.952 30.300 -0.180 0.000 1.382 130 R HN 0.850 nan 8.270 nan 0.000 0.580 131 S N 0.200 115.614 115.700 -0.477 0.000 2.572 131 S HA 0.349 4.791 4.470 -0.047 0.000 0.279 131 S C 0.640 174.839 174.600 -0.669 0.000 1.341 131 S CA -0.623 56.894 58.200 -1.137 0.000 1.043 131 S CB 1.567 64.383 63.200 -0.640 0.000 0.887 131 S HN 0.100 nan 8.310 nan 0.000 0.516 132 V N -0.590 118.895 119.914 -0.714 0.000 2.789 132 V HA 0.949 5.041 4.120 -0.047 0.000 0.311 132 V C -0.248 175.821 176.094 -0.043 0.000 1.073 132 V CA -0.228 61.947 62.300 -0.208 0.000 0.921 132 V CB 1.360 33.133 31.823 -0.084 0.000 1.009 132 V HN 1.274 nan 8.190 nan 0.000 0.426 133 T N -0.155 114.400 114.554 0.002 0.000 2.906 133 T HA 0.501 4.823 4.350 -0.047 0.000 0.295 133 T C 0.863 175.584 174.700 0.036 0.000 1.075 133 T CA 0.079 62.208 62.100 0.050 0.000 1.005 133 T CB 1.633 70.542 68.868 0.068 0.000 1.136 133 T HN 1.613 nan 8.240 nan 0.000 0.498 134 S N 0.703 116.430 115.700 0.044 0.000 2.555 134 S HA -0.016 4.425 4.470 -0.047 0.000 0.230 134 S C 1.745 176.358 174.600 0.022 0.000 0.978 134 S CA 0.549 58.767 58.200 0.030 0.000 0.934 134 S CB -0.753 62.467 63.200 0.033 0.000 0.766 134 S HN 0.642 nan 8.310 nan 0.000 0.533 135 S N 1.075 116.792 115.700 0.028 0.000 2.474 135 S HA 0.149 4.591 4.470 -0.047 0.000 0.235 135 S C 0.764 175.361 174.600 -0.004 0.000 0.997 135 S CA 0.623 58.836 58.200 0.021 0.000 0.949 135 S CB -0.136 63.089 63.200 0.041 0.000 0.766 135 S HN 0.670 nan 8.310 nan 0.000 0.517 136 S N -1.117 114.574 115.700 -0.015 0.000 2.547 136 S HA 0.475 4.917 4.470 -0.047 0.000 0.270 136 S C 0.056 174.638 174.600 -0.030 0.000 1.150 136 S CA -0.738 57.439 58.200 -0.040 0.000 0.850 136 S CB 0.628 63.777 63.200 -0.086 0.000 1.118 136 S HN 0.119 nan 8.310 nan 0.000 0.461 137 L N 1.570 122.775 121.223 -0.030 0.000 2.395 137 L HA 0.177 4.489 4.340 -0.047 0.000 0.218 137 L C 0.784 177.640 176.870 -0.022 0.000 1.130 137 L CA 0.406 55.234 54.840 -0.020 0.000 0.826 137 L CB -0.088 41.963 42.059 -0.014 0.000 0.941 137 L HN 0.573 nan 8.230 nan 0.000 0.451 138 c N -0.100 118.480 118.600 -0.034 0.000 2.605 138 c HA 0.329 4.870 4.570 -0.047 0.000 0.404 138 c C 0.550 174.639 174.090 -0.002 0.000 1.284 138 c CA -0.862 55.457 56.329 -0.016 0.000 2.199 138 c CB 1.033 43.506 42.510 -0.060 0.000 2.647 138 c HN -0.049 nan 8.230 nan 0.000 0.604 139 V N 3.256 123.213 119.914 0.072 0.000 2.513 139 V HA 0.860 4.952 4.120 -0.047 0.000 0.299 139 V C 0.522 176.752 176.094 0.225 0.000 1.035 139 V CA 0.694 63.031 62.300 0.061 0.000 0.889 139 V CB 0.920 32.692 31.823 -0.086 0.000 0.988 139 V HN 1.423 nan 8.190 nan 0.000 0.440 140 G N 3.333 112.210 108.800 0.128 0.000 2.690 140 G HA2 0.067 3.999 3.960 -0.047 0.000 0.686 140 G HA3 0.067 3.999 3.960 -0.047 0.000 0.686 140 G C -1.225 173.793 174.900 0.197 0.000 1.277 140 G CA -0.398 44.812 45.100 0.184 0.000 0.799 140 G HN 0.921 nan 8.290 nan 0.000 0.613 141 V N 1.005 120.992 119.914 0.122 0.000 2.823 141 V HA 0.562 4.654 4.120 -0.047 0.000 0.312 141 V C -0.135 175.991 176.094 0.053 0.000 1.072 141 V CA -0.515 61.824 62.300 0.065 0.000 0.937 141 V CB 1.959 33.730 31.823 -0.086 0.000 1.013 141 V HN 0.969 nan 8.190 nan 0.000 0.430 142 D N 2.825 123.257 120.400 0.054 0.000 2.342 142 D HA 0.241 4.852 4.640 -0.047 0.000 0.260 142 D C 0.972 177.372 176.300 0.167 0.000 1.278 142 D CA 0.354 54.437 54.000 0.138 0.000 0.910 142 D CB 1.679 42.565 40.800 0.143 0.000 1.079 142 D HN 0.659 nan 8.370 nan 0.000 0.496 143 A N 4.441 127.369 122.820 0.180 0.000 2.121 143 A HA -0.191 4.101 4.320 -0.047 0.000 0.218 143 A C 1.748 179.510 177.584 0.298 0.000 1.154 143 A CA 0.724 52.839 52.037 0.130 0.000 0.679 143 A CB -0.203 18.860 19.000 0.104 0.000 0.795 143 A HN 0.535 nan 8.150 nan 0.000 0.458 144 N N -0.535 118.375 118.700 0.351 0.000 2.295 144 N HA 0.114 4.826 4.740 -0.047 0.000 0.221 144 N C 0.853 176.611 175.510 0.414 0.000 1.129 144 N CA 0.139 53.456 53.050 0.446 0.000 0.836 144 N CB -0.109 38.563 38.487 0.309 0.000 1.040 144 N HN 0.440 nan 8.380 nan 0.000 0.494 145 R N -1.224 119.492 120.500 0.360 0.000 2.549 145 R HA 0.258 4.570 4.340 -0.047 0.000 0.344 145 R C 0.729 177.217 176.300 0.313 0.000 0.979 145 R CA -0.069 56.203 56.100 0.286 0.000 1.140 145 R CB 0.239 30.653 30.300 0.190 0.000 1.377 145 R HN 0.165 nan 8.270 nan 0.000 0.541 146 N N -0.084 118.796 118.700 0.301 0.000 2.280 146 N HA 0.015 4.727 4.740 -0.047 0.000 0.192 146 N C -0.554 174.964 175.510 0.013 0.000 1.109 146 N CA -0.060 53.077 53.050 0.145 0.000 0.855 146 N CB 0.450 38.854 38.487 -0.138 0.000 0.974 146 N HN 0.020 nan 8.380 nan 0.000 0.482 147 W N 1.063 122.396 121.300 0.054 0.000 2.215 147 W HA 0.198 4.832 4.660 -0.044 0.000 0.342 147 W C 0.560 177.086 176.519 0.013 0.000 1.237 147 W CA -0.551 56.742 57.345 -0.087 0.000 1.283 147 W CB 0.283 29.700 29.460 -0.072 0.000 1.131 147 W HN -0.056 nan 8.180 nan 0.000 0.606 148 D N 1.587 122.100 120.400 0.188 0.000 2.688 148 D HA 0.382 4.994 4.640 -0.047 0.000 0.228 148 D C -0.895 175.588 176.300 0.305 0.000 1.116 148 D CA 0.138 54.256 54.000 0.195 0.000 1.023 148 D CB -0.612 40.268 40.800 0.133 0.000 1.100 148 D HN 0.352 nan 8.370 nan 0.000 0.487 149 A N 0.874 123.807 122.820 0.189 0.000 2.599 149 A HA 0.584 4.876 4.320 -0.047 0.000 0.281 149 A C 0.918 178.206 177.584 -0.494 0.000 1.137 149 A CA -0.325 51.669 52.037 -0.070 0.000 0.767 149 A CB 0.667 19.755 19.000 0.146 0.000 1.266 149 A HN 0.456 nan 8.150 nan 0.000 0.420 150 G N 1.138 109.475 108.800 -0.772 0.000 2.283 150 G HA2 -0.233 3.699 3.960 -0.047 0.000 0.280 150 G HA3 -0.233 3.699 3.960 -0.047 0.000 0.280 150 G C 0.107 174.868 174.900 -0.232 0.000 1.029 150 G CA 0.544 45.217 45.100 -0.710 0.000 0.840 150 G HN 1.747 nan 8.290 nan 0.000 0.505 151 F N 0.734 120.551 119.950 -0.221 0.000 2.602 151 F HA 0.394 4.892 4.527 -0.048 0.000 0.385 151 F C 1.520 177.181 175.800 -0.232 0.000 1.063 151 F CA 1.331 59.225 58.000 -0.178 0.000 1.233 151 F CB 0.510 39.423 39.000 -0.144 0.000 1.067 151 F HN 1.035 nan 8.300 nan 0.000 0.564 152 G N 4.024 112.130 108.800 -1.156 0.000 2.199 152 G HA2 -0.280 3.652 3.960 -0.047 0.000 0.254 152 G HA3 -0.280 3.652 3.960 -0.047 0.000 0.254 152 G C 0.544 175.240 174.900 -0.340 0.000 0.982 152 G CA 0.154 44.654 45.100 -1.000 0.000 0.632 152 G HN 0.682 nan 8.290 nan 0.000 0.529 153 K N 0.790 121.064 120.400 -0.209 0.000 2.149 153 K HA 0.598 4.889 4.320 -0.047 0.000 0.245 153 K C 1.124 177.712 176.600 -0.020 0.000 1.024 153 K CA -0.071 56.177 56.287 -0.066 0.000 0.899 153 K CB 0.482 32.979 32.500 -0.005 0.000 1.038 153 K HN 0.653 nan 8.250 nan 0.000 0.496 154 A N 0.229 123.055 122.820 0.010 0.000 2.561 154 A HA 0.309 4.601 4.320 -0.047 0.000 0.234 154 A C 1.095 178.700 177.584 0.035 0.000 1.055 154 A CA 1.056 53.102 52.037 0.015 0.000 0.756 154 A CB -0.704 18.303 19.000 0.012 0.000 0.986 154 A HN 0.900 nan 8.150 nan 0.000 0.505 155 G N -0.174 108.638 108.800 0.019 0.000 2.184 155 G HA2 0.349 4.280 3.960 -0.047 0.000 0.206 155 G HA3 0.349 4.280 3.960 -0.047 0.000 0.206 155 G C 0.195 175.127 174.900 0.054 0.000 0.995 155 G CA 0.476 45.603 45.100 0.046 0.000 0.651 155 G HN 2.395 nan 8.290 nan 0.000 0.511 156 A N -0.893 121.951 122.820 0.040 0.000 2.593 156 A HA 0.931 5.223 4.320 -0.047 0.000 0.290 156 A C -0.221 177.384 177.584 0.034 0.000 1.126 156 A CA 0.495 52.565 52.037 0.056 0.000 0.695 156 A CB 1.402 20.462 19.000 0.101 0.000 1.290 156 A HN 1.587 nan 8.150 nan 0.000 0.414 157 S N -0.503 115.182 115.700 -0.026 0.000 2.509 157 S HA 0.487 4.929 4.470 -0.047 0.000 0.297 157 S C 1.009 175.435 174.600 -0.290 0.000 1.118 157 S CA 0.188 58.338 58.200 -0.082 0.000 1.074 157 S CB 1.023 64.191 63.200 -0.053 0.000 1.038 157 S HN 1.542 nan 8.310 nan 0.000 0.498 158 S N 2.451 118.031 115.700 -0.200 0.000 2.593 158 S HA 0.097 4.538 4.470 -0.047 0.000 0.217 158 S C 0.689 175.257 174.600 -0.054 0.000 0.966 158 S CA 0.003 58.072 58.200 -0.218 0.000 0.914 158 S CB -0.361 62.875 63.200 0.059 0.000 0.776 158 S HN 0.808 nan 8.310 nan 0.000 0.523 159 S N 1.951 117.580 115.700 -0.119 0.000 2.465 159 S HA 0.426 4.867 4.470 -0.047 0.000 0.279 159 S C -1.972 172.243 174.600 -0.642 0.000 1.201 159 S CA -1.300 56.746 58.200 -0.257 0.000 1.053 159 S CB 1.230 64.331 63.200 -0.165 0.000 0.953 159 S HN -0.029 nan 8.310 nan 0.000 0.488 160 P HA -0.040 nan 4.420 nan 0.000 0.218 160 P C 0.812 177.730 177.300 -0.637 0.000 1.146 160 P CA 0.902 63.147 63.100 -1.425 0.000 0.813 160 P CB -0.100 31.147 31.700 -0.754 0.000 0.778 161 c N -1.904 116.485 118.600 -0.353 0.000 2.562 161 c HA 0.154 4.695 4.570 -0.047 0.000 0.266 161 c C 1.567 175.578 174.090 -0.133 0.000 1.382 161 c CA -0.125 56.099 56.329 -0.175 0.000 1.742 161 c CB -1.592 40.848 42.510 -0.117 0.000 1.812 161 c HN 0.227 nan 8.230 nan 0.000 0.559 162 S N 0.971 116.583 115.700 -0.148 0.000 2.576 162 S HA 0.046 4.488 4.470 -0.047 0.000 0.276 162 S C 1.207 175.768 174.600 -0.066 0.000 1.339 162 S CA -0.057 58.093 58.200 -0.084 0.000 1.039 162 S CB 0.498 63.663 63.200 -0.058 0.000 0.902 162 S HN 0.438 nan 8.310 nan 0.000 0.516 163 E N 1.944 122.087 120.200 -0.096 0.000 2.347 163 E HA -0.062 4.259 4.350 -0.047 0.000 0.196 163 E C 1.360 177.905 176.600 -0.092 0.000 1.008 163 E CA 1.219 57.531 56.400 -0.147 0.000 0.852 163 E CB -0.157 29.442 29.700 -0.169 0.000 0.783 163 E HN 0.848 nan 8.360 nan 0.000 0.505 164 T N -2.291 112.244 114.554 -0.032 0.000 3.215 164 T HA 0.041 4.362 4.350 -0.047 0.000 0.271 164 T C 0.294 175.019 174.700 0.041 0.000 1.012 164 T CA -0.663 61.444 62.100 0.011 0.000 0.899 164 T CB -0.570 68.300 68.868 0.002 0.000 1.089 164 T HN -0.070 nan 8.240 nan 0.000 0.552 165 Y N 4.667 124.898 120.300 -0.115 0.000 2.805 165 Y HA 0.082 4.604 4.550 -0.047 0.000 0.331 165 Y C 1.329 177.173 175.900 -0.093 0.000 1.241 165 Y CA -0.682 57.312 58.100 -0.176 0.000 1.546 165 Y CB 0.349 38.724 38.460 -0.143 0.000 1.248 165 Y HN 0.501 nan 8.280 nan 0.000 0.559 166 H N 3.561 122.401 119.070 -0.385 0.000 2.548 166 H HA 0.397 4.924 4.556 -0.048 0.000 0.268 166 H C 1.071 176.125 175.328 -0.457 0.000 0.975 166 H CA -0.262 55.565 56.048 -0.369 0.000 1.195 166 H CB -0.449 29.043 29.762 -0.449 0.000 1.397 166 H HN 0.893 nan 8.280 nan 0.000 0.572 167 G N 0.934 109.047 108.800 -1.145 0.000 2.756 167 G HA2 -0.281 3.650 3.960 -0.047 0.000 0.678 167 G HA3 -0.281 3.650 3.960 -0.047 0.000 0.678 167 G C 0.704 175.570 174.900 -0.056 0.000 1.349 167 G CA -0.188 44.466 45.100 -0.743 0.000 0.847 167 G HN 0.581 nan 8.290 nan 0.000 0.548 168 K N -0.709 119.706 120.400 0.024 0.000 2.217 168 K HA 0.148 4.440 4.320 -0.047 0.000 0.202 168 K C 0.943 177.745 176.600 0.337 0.000 1.051 168 K CA 1.741 58.183 56.287 0.258 0.000 0.952 168 K CB 0.153 32.829 32.500 0.293 0.000 0.736 168 K HN 1.347 nan 8.250 nan 0.000 0.453 169 Y N -2.344 117.977 120.300 0.034 0.000 2.656 169 Y HA 0.627 5.149 4.550 -0.047 0.000 0.334 169 Y C -1.011 174.360 175.900 -0.882 0.000 1.179 169 Y CA -1.763 56.140 58.100 -0.329 0.000 1.050 169 Y CB 0.776 39.111 38.460 -0.208 0.000 1.308 169 Y HN -0.017 nan 8.280 nan 0.000 0.456 170 A N 1.765 123.750 122.820 -1.392 0.000 2.540 170 A HA 0.269 4.561 4.320 -0.047 0.000 0.239 170 A C 0.408 177.672 177.584 -0.534 0.000 1.061 170 A CA 0.517 51.854 52.037 -1.167 0.000 0.758 170 A CB -1.121 17.385 19.000 -0.824 0.000 0.991 170 A HN 1.110 nan 8.150 nan 0.000 0.502 171 N N 0.309 118.691 118.700 -0.530 0.000 2.800 171 N HA -0.274 4.438 4.740 -0.047 0.000 0.250 171 N C 1.095 176.367 175.510 -0.397 0.000 1.078 171 N CA 0.781 53.562 53.050 -0.448 0.000 0.804 171 N CB -1.497 36.800 38.487 -0.317 0.000 1.135 171 N HN 0.960 nan 8.380 nan 0.000 0.565 172 S N -0.593 114.686 115.700 -0.701 0.000 2.400 172 S HA -0.155 4.287 4.470 -0.047 0.000 0.232 172 S C 0.667 175.059 174.600 -0.346 0.000 1.025 172 S CA 0.881 58.569 58.200 -0.852 0.000 0.993 172 S CB 0.147 62.601 63.200 -1.245 0.000 0.808 172 S HN 0.221 nan 8.310 nan 0.000 0.478 173 E N 1.653 121.667 120.200 -0.311 0.000 2.180 173 E HA 0.217 4.538 4.350 -0.047 0.000 0.283 173 E C 0.967 177.471 176.600 -0.160 0.000 1.061 173 E CA -0.162 56.129 56.400 -0.181 0.000 0.861 173 E CB 1.456 31.051 29.700 -0.175 0.000 1.056 173 E HN 0.120 nan 8.360 nan 0.000 0.407 174 V N 3.903 123.782 119.914 -0.058 0.000 2.546 174 V HA -0.325 3.767 4.120 -0.047 0.000 0.254 174 V C 1.330 177.381 176.094 -0.072 0.000 1.076 174 V CA 2.135 64.406 62.300 -0.048 0.000 1.087 174 V CB -0.015 31.815 31.823 0.012 0.000 0.674 174 V HN 0.549 nan 8.190 nan 0.000 0.470 175 E N -0.417 119.750 120.200 -0.056 0.000 2.204 175 E HA -0.132 4.190 4.350 -0.047 0.000 0.195 175 E C 1.985 178.501 176.600 -0.139 0.000 0.990 175 E CA 1.478 57.853 56.400 -0.041 0.000 0.821 175 E CB -0.206 29.506 29.700 0.019 0.000 0.750 175 E HN 0.577 nan 8.360 nan 0.000 0.477 176 V N 0.315 120.035 119.914 -0.323 0.000 2.426 176 V HA -0.107 3.984 4.120 -0.047 0.000 0.242 176 V C 2.076 177.783 176.094 -0.644 0.000 1.036 176 V CA 1.182 63.050 62.300 -0.720 0.000 1.044 176 V CB -0.268 30.923 31.823 -1.054 0.000 0.688 176 V HN 0.088 nan 8.190 nan 0.000 0.462 177 K N 1.142 121.285 120.400 -0.427 0.000 2.103 177 K HA -0.144 4.148 4.320 -0.047 0.000 0.207 177 K C 2.217 178.706 176.600 -0.185 0.000 1.048 177 K CA 1.936 58.045 56.287 -0.297 0.000 0.930 177 K CB -0.647 31.746 32.500 -0.178 0.000 0.716 177 K HN 0.407 nan 8.250 nan 0.000 0.444 178 S N 0.209 115.833 115.700 -0.127 0.000 2.382 178 S HA -0.061 4.381 4.470 -0.047 0.000 0.228 178 S C 1.864 176.463 174.600 -0.002 0.000 1.027 178 S CA 1.414 59.597 58.200 -0.027 0.000 0.991 178 S CB -0.285 62.915 63.200 -0.000 0.000 0.823 178 S HN 0.288 nan 8.310 nan 0.000 0.469 179 I N 0.854 121.374 120.570 -0.084 0.000 2.233 179 I HA -0.108 4.034 4.170 -0.047 0.000 0.243 179 I C 2.185 178.236 176.117 -0.109 0.000 1.093 179 I CA 0.684 61.921 61.300 -0.105 0.000 1.380 179 I CB -0.533 37.455 38.000 -0.020 0.000 1.067 179 I HN 0.116 nan 8.210 nan 0.000 0.413 180 V N 1.180 120.948 119.914 -0.242 0.000 2.252 180 V HA -0.346 3.746 4.120 -0.047 0.000 0.249 180 V C 2.140 178.259 176.094 0.041 0.000 1.056 180 V CA 2.211 64.376 62.300 -0.224 0.000 1.022 180 V CB -0.736 30.817 31.823 -0.450 0.000 0.641 180 V HN 0.421 nan 8.190 nan 0.000 0.445 181 D N -0.710 119.702 120.400 0.020 0.000 2.104 181 D HA -0.192 4.419 4.640 -0.047 0.000 0.194 181 D C 1.910 178.290 176.300 0.134 0.000 0.994 181 D CA 1.448 55.495 54.000 0.078 0.000 0.830 181 D CB -0.429 40.410 40.800 0.064 0.000 0.959 181 D HN 0.446 nan 8.370 nan 0.000 0.452 182 F N 1.371 121.332 119.950 0.017 0.000 2.095 182 F HA -0.234 4.262 4.527 -0.052 0.000 0.298 182 F C 2.289 178.147 175.800 0.097 0.000 1.104 182 F CA 1.164 59.195 58.000 0.051 0.000 1.232 182 F CB -0.192 38.826 39.000 0.030 0.000 0.987 182 F HN -0.208 nan 8.300 nan 0.000 0.475 183 V N 0.235 120.250 119.914 0.168 0.000 2.379 183 V HA -0.270 3.821 4.120 -0.047 0.000 0.245 183 V C 2.318 178.552 176.094 0.233 0.000 1.044 183 V CA 2.034 64.415 62.300 0.134 0.000 1.036 183 V CB -0.621 31.217 31.823 0.026 0.000 0.664 183 V HN 0.248 nan 8.190 nan 0.000 0.453 184 K N -0.180 120.351 120.400 0.219 0.000 2.026 184 K HA -0.206 4.086 4.320 -0.047 0.000 0.208 184 K C 1.958 178.619 176.600 0.103 0.000 1.048 184 K CA 1.825 58.213 56.287 0.169 0.000 0.929 184 K CB -0.324 32.278 32.500 0.169 0.000 0.713 184 K HN 0.407 nan 8.250 nan 0.000 0.439 185 D N -0.263 120.169 120.400 0.053 0.000 2.104 185 D HA -0.182 4.429 4.640 -0.047 0.000 0.194 185 D C 1.833 178.117 176.300 -0.027 0.000 0.994 185 D CA 1.375 55.367 54.000 -0.013 0.000 0.830 185 D CB -0.274 40.478 40.800 -0.080 0.000 0.959 185 D HN 0.332 nan 8.370 nan 0.000 0.452 186 H N -0.813 118.178 119.070 -0.132 0.000 2.270 186 H HA -0.034 4.493 4.556 -0.049 0.000 0.299 186 H C 1.486 176.799 175.328 -0.025 0.000 1.077 186 H CA 2.633 58.605 56.048 -0.126 0.000 1.294 186 H CB -0.176 29.527 29.762 -0.099 0.000 1.371 186 H HN 0.217 nan 8.280 nan 0.000 0.491 187 G N -0.216 108.762 108.800 0.296 0.000 2.184 187 G HA2 -0.336 3.595 3.960 -0.047 0.000 0.264 187 G HA3 -0.336 3.595 3.960 -0.047 0.000 0.264 187 G C 0.544 175.579 174.900 0.226 0.000 0.975 187 G CA 0.675 45.889 45.100 0.190 0.000 0.642 187 G HN 0.610 nan 8.290 nan 0.000 0.536 188 N N -0.512 118.457 118.700 0.449 0.000 2.588 188 N HA 0.388 5.099 4.740 -0.047 0.000 0.298 188 N C -0.465 175.158 175.510 0.189 0.000 1.718 188 N CA -0.604 52.605 53.050 0.265 0.000 0.888 188 N CB 0.009 38.565 38.487 0.114 0.000 1.389 188 N HN 0.139 nan 8.380 nan 0.000 0.491 189 F N 0.723 120.799 119.950 0.211 0.000 2.412 189 F HA 0.343 4.839 4.527 -0.051 0.000 0.348 189 F C 1.679 177.599 175.800 0.200 0.000 1.102 189 F CA -0.194 57.911 58.000 0.176 0.000 1.196 189 F CB 1.353 40.460 39.000 0.178 0.000 1.144 189 F HN -0.126 nan 8.300 nan 0.000 0.541 190 K N 1.884 122.536 120.400 0.419 0.000 2.399 190 K HA 0.421 4.713 4.320 -0.047 0.000 0.196 190 K C -0.002 176.899 176.600 0.501 0.000 1.117 190 K CA 0.297 56.812 56.287 0.380 0.000 0.965 190 K CB 0.660 33.354 32.500 0.324 0.000 0.983 190 K HN 0.525 nan 8.250 nan 0.000 0.531 191 A N 0.684 123.844 122.820 0.567 0.000 2.498 191 A HA 0.747 5.039 4.320 -0.047 0.000 0.298 191 A C -1.795 176.205 177.584 0.694 0.000 1.075 191 A CA -0.554 51.853 52.037 0.616 0.000 0.714 191 A CB 1.304 20.634 19.000 0.551 0.000 1.299 191 A HN 0.094 nan 8.150 nan 0.000 0.407 192 F N 1.773 122.014 119.950 0.484 0.000 2.831 192 F HA 0.591 5.087 4.527 -0.051 0.000 0.346 192 F C -1.661 174.446 175.800 0.511 0.000 1.224 192 F CA -0.543 57.756 58.000 0.498 0.000 1.048 192 F CB 1.240 40.419 39.000 0.297 0.000 1.339 192 F HN 0.448 nan 8.300 nan 0.000 0.514 193 L N 5.114 126.623 121.223 0.477 0.000 2.325 193 L HA 0.607 4.919 4.340 -0.047 0.000 0.281 193 L C -0.343 176.758 176.870 0.385 0.000 1.004 193 L CA -0.687 54.466 54.840 0.522 0.000 0.823 193 L CB 1.821 44.193 42.059 0.522 0.000 1.236 193 L HN 0.424 nan 8.230 nan 0.000 0.415 194 S N 4.382 120.381 115.700 0.499 0.000 2.449 194 S HA 0.629 5.071 4.470 -0.047 0.000 0.310 194 S C -0.272 174.642 174.600 0.524 0.000 1.096 194 S CA -0.537 57.933 58.200 0.450 0.000 1.095 194 S CB 1.381 64.893 63.200 0.520 0.000 1.007 194 S HN 0.292 nan 8.310 nan 0.000 0.474 195 I N 4.270 125.051 120.570 0.351 0.000 2.354 195 I HA 0.446 4.587 4.170 -0.047 0.000 0.292 195 I C 0.394 176.627 176.117 0.194 0.000 0.989 195 I CA -0.287 61.214 61.300 0.335 0.000 1.188 195 I CB 0.667 38.762 38.000 0.158 0.000 1.342 195 I HN 0.632 nan 8.210 nan 0.000 0.457 196 H N 3.128 122.368 119.070 0.284 0.000 2.908 196 H HA 0.688 5.214 4.556 -0.049 0.000 0.350 196 H C -0.423 175.082 175.328 0.295 0.000 1.217 196 H CA -0.604 55.615 56.048 0.285 0.000 1.168 196 H CB 2.673 32.608 29.762 0.290 0.000 1.891 196 H HN 0.638 nan 8.280 nan 0.000 0.566 197 S N 0.024 116.001 115.700 0.462 0.000 2.618 197 S HA 0.554 4.995 4.470 -0.047 0.000 0.277 197 S C -1.454 173.371 174.600 0.374 0.000 1.138 197 S CA -0.848 57.594 58.200 0.403 0.000 0.844 197 S CB 1.907 65.363 63.200 0.426 0.000 1.127 197 S HN 0.622 nan 8.310 nan 0.000 0.474 198 Y N -1.478 118.900 120.300 0.129 0.000 2.630 198 Y HA 0.917 5.438 4.550 -0.048 0.000 0.337 198 Y C 0.581 176.457 175.900 -0.040 0.000 1.051 198 Y CA -0.875 57.235 58.100 0.016 0.000 1.121 198 Y CB 1.582 39.980 38.460 -0.104 0.000 1.299 198 Y HN 0.721 nan 8.280 nan 0.000 0.498 199 S N -1.094 114.644 115.700 0.063 0.000 4.530 199 S HA -0.101 4.340 4.470 -0.047 0.000 0.055 199 S C -0.542 173.959 174.600 -0.165 0.000 0.852 199 S CA 0.030 58.204 58.200 -0.043 0.000 1.039 199 S CB -0.815 62.287 63.200 -0.163 0.000 0.509 199 S HN 0.798 nan 8.310 nan 0.000 0.791 200 Q N 0.556 120.158 119.800 -0.331 0.000 2.456 200 Q HA -0.156 4.155 4.340 -0.047 0.000 0.325 200 Q C -1.008 174.503 176.000 -0.816 0.000 1.453 200 Q CA 0.865 56.071 55.803 -0.994 0.000 0.848 200 Q CB -1.372 26.950 28.738 -0.693 0.000 1.123 200 Q HN 0.609 nan 8.270 nan 0.000 0.374 201 L N 0.554 121.542 121.223 -0.392 0.000 2.371 201 L HA 0.763 5.075 4.340 -0.047 0.000 0.262 201 L C -0.774 176.239 176.870 0.239 0.000 1.006 201 L CA -1.276 53.564 54.840 0.001 0.000 0.818 201 L CB 1.550 43.581 42.059 -0.047 0.000 1.354 201 L HN 0.127 nan 8.230 nan 0.000 0.415 202 L N 3.360 124.710 121.223 0.212 0.000 2.372 202 L HA 0.622 4.933 4.340 -0.047 0.000 0.274 202 L C -1.281 175.645 176.870 0.092 0.000 0.988 202 L CA -0.048 54.792 54.840 0.002 0.000 0.833 202 L CB 1.360 43.302 42.059 -0.195 0.000 1.236 202 L HN 0.406 nan 8.230 nan 0.000 0.410 203 L N 5.600 126.868 121.223 0.075 0.000 2.346 203 L HA 0.618 4.929 4.340 -0.047 0.000 0.274 203 L C -0.898 176.036 176.870 0.107 0.000 1.007 203 L CA -0.910 53.928 54.840 -0.003 0.000 0.818 203 L CB 1.716 43.734 42.059 -0.069 0.000 1.284 203 L HN 0.631 nan 8.230 nan 0.000 0.424 204 Y N 0.794 121.085 120.300 -0.015 0.000 2.659 204 Y HA 0.810 5.333 4.550 -0.045 0.000 0.333 204 Y C -2.850 172.878 175.900 -0.287 0.000 1.064 204 Y CA -3.628 54.324 58.100 -0.248 0.000 1.141 204 Y CB 0.048 38.273 38.460 -0.391 0.000 1.316 204 Y HN 0.275 nan 8.280 nan 0.000 0.509 205 P HA 0.147 nan 4.420 nan 0.000 0.272 205 P C -1.419 175.621 177.300 -0.434 0.000 1.230 205 P CA 0.166 63.014 63.100 -0.420 0.000 0.788 205 P CB 0.396 31.599 31.700 -0.828 0.000 0.949 206 Y N -0.950 119.222 120.300 -0.213 0.000 2.488 206 Y HA 0.500 5.024 4.550 -0.044 0.000 0.325 206 Y C 1.836 177.642 175.900 -0.157 0.000 1.204 206 Y CA 0.034 58.011 58.100 -0.205 0.000 1.229 206 Y CB 0.626 38.849 38.460 -0.395 0.000 1.274 206 Y HN 0.418 nan 8.280 nan 0.000 0.493 207 G N -0.333 108.558 108.800 0.151 0.000 2.595 207 G HA2 -0.157 3.775 3.960 -0.047 0.000 0.213 207 G HA3 -0.157 3.775 3.960 -0.047 0.000 0.213 207 G C 0.966 175.945 174.900 0.133 0.000 1.141 207 G CA 0.363 45.531 45.100 0.114 0.000 0.806 207 G HN 0.774 nan 8.290 nan 0.000 0.530 208 Y N -0.021 120.321 120.300 0.070 0.000 2.482 208 Y HA 0.492 5.013 4.550 -0.049 0.000 0.270 208 Y C 0.573 176.454 175.900 -0.031 0.000 1.152 208 Y CA 0.169 58.274 58.100 0.007 0.000 1.292 208 Y CB -0.034 38.413 38.460 -0.021 0.000 1.070 208 Y HN 0.014 nan 8.280 nan 0.000 0.528 209 T N -0.304 113.989 114.554 -0.435 0.000 2.889 209 T HA 0.258 4.579 4.350 -0.047 0.000 0.315 209 T C 0.674 175.263 174.700 -0.185 0.000 1.291 209 T CA -0.000 61.893 62.100 -0.344 0.000 1.028 209 T CB 1.379 69.892 68.868 -0.591 0.000 1.235 209 T HN 0.247 nan 8.240 nan 0.000 0.491 210 T N 0.607 115.103 114.554 -0.097 0.000 3.085 210 T HA 0.116 4.437 4.350 -0.047 0.000 0.263 210 T C 0.929 175.614 174.700 -0.024 0.000 1.127 210 T CA 0.269 62.342 62.100 -0.046 0.000 1.103 210 T CB -0.230 68.621 68.868 -0.028 0.000 0.921 210 T HN 0.670 nan 8.240 nan 0.000 0.510 211 Q N 2.121 121.901 119.800 -0.034 0.000 2.269 211 Q HA 0.101 4.412 4.340 -0.047 0.000 0.300 211 Q C -0.703 175.344 176.000 0.080 0.000 1.070 211 Q CA -0.114 55.699 55.803 0.016 0.000 0.957 211 Q CB 0.231 28.970 28.738 0.001 0.000 1.131 211 Q HN 0.309 nan 8.270 nan 0.000 0.377 212 S N 4.550 120.278 115.700 0.047 0.000 2.549 212 S HA 0.162 4.604 4.470 -0.047 0.000 0.283 212 S C 0.419 175.030 174.600 0.018 0.000 1.320 212 S CA -0.538 57.677 58.200 0.024 0.000 1.058 212 S CB 0.101 63.310 63.200 0.015 0.000 0.882 212 S HN 0.604 nan 8.310 nan 0.000 0.498 213 I N 1.705 122.208 120.570 -0.110 0.000 2.779 213 I HA 0.281 4.422 4.170 -0.047 0.000 0.285 213 I C -1.525 174.567 176.117 -0.043 0.000 1.134 213 I CA -1.876 59.326 61.300 -0.163 0.000 1.398 213 I CB 0.288 37.895 38.000 -0.655 0.000 1.404 213 I HN 0.374 nan 8.210 nan 0.000 0.587 214 P HA -0.057 nan 4.420 nan 0.000 0.234 214 P C 0.226 177.533 177.300 0.012 0.000 1.167 214 P CA 0.961 64.084 63.100 0.039 0.000 0.763 214 P CB 0.053 31.787 31.700 0.056 0.000 0.835 215 D N -0.214 120.188 120.400 0.004 0.000 2.388 215 D HA 0.024 4.636 4.640 -0.047 0.000 0.221 215 D C 1.655 177.848 176.300 -0.178 0.000 1.133 215 D CA -0.090 53.872 54.000 -0.064 0.000 0.831 215 D CB 0.324 41.107 40.800 -0.029 0.000 0.962 215 D HN 0.260 nan 8.370 nan 0.000 0.502 216 K N 0.919 121.215 120.400 -0.175 0.000 2.032 216 K HA -0.147 4.145 4.320 -0.047 0.000 0.209 216 K C 1.551 178.014 176.600 -0.228 0.000 1.048 216 K CA 1.347 57.494 56.287 -0.234 0.000 0.927 216 K CB 0.153 32.603 32.500 -0.083 0.000 0.712 216 K HN -0.102 nan 8.250 nan 0.000 0.441 217 T N 0.857 115.345 114.554 -0.109 0.000 2.746 217 T HA -0.175 4.146 4.350 -0.047 0.000 0.267 217 T C 1.693 176.345 174.700 -0.081 0.000 1.039 217 T CA 1.705 63.767 62.100 -0.064 0.000 1.142 217 T CB -0.185 68.670 68.868 -0.021 0.000 0.866 217 T HN 0.455 nan 8.240 nan 0.000 0.444 218 E N 0.696 120.849 120.200 -0.078 0.000 2.028 218 E HA -0.081 4.241 4.350 -0.047 0.000 0.191 218 E C 2.190 178.733 176.600 -0.096 0.000 0.988 218 E CA 0.844 57.221 56.400 -0.039 0.000 0.799 218 E CB -0.185 29.534 29.700 0.031 0.000 0.755 218 E HN 0.392 nan 8.360 nan 0.000 0.447 219 L N 1.304 122.403 121.223 -0.206 0.000 2.131 219 L HA -0.184 4.127 4.340 -0.047 0.000 0.210 219 L C 2.676 179.368 176.870 -0.295 0.000 1.092 219 L CA 1.038 55.742 54.840 -0.226 0.000 0.759 219 L CB -0.859 40.837 42.059 -0.605 0.000 0.903 219 L HN 0.370 nan 8.230 nan 0.000 0.435 220 N N 0.228 118.658 118.700 -0.450 0.000 2.120 220 N HA -0.253 4.458 4.740 -0.047 0.000 0.188 220 N C 1.932 177.432 175.510 -0.016 0.000 1.024 220 N CA 1.523 54.513 53.050 -0.100 0.000 0.852 220 N CB 0.178 38.695 38.487 0.050 0.000 1.003 220 N HN 0.290 nan 8.380 nan 0.000 0.424 221 Q N 0.403 120.161 119.800 -0.070 0.000 2.137 221 Q HA 0.053 4.364 4.340 -0.047 0.000 0.198 221 Q C 2.125 178.018 176.000 -0.179 0.000 0.960 221 Q CA 0.600 56.345 55.803 -0.096 0.000 0.847 221 Q CB -0.082 28.628 28.738 -0.046 0.000 0.915 221 Q HN 0.160 nan 8.270 nan 0.000 0.448 222 V N 0.576 120.369 119.914 -0.201 0.000 2.282 222 V HA -0.337 3.755 4.120 -0.047 0.000 0.249 222 V C 2.194 178.095 176.094 -0.323 0.000 1.057 222 V CA 1.939 64.061 62.300 -0.296 0.000 1.032 222 V CB -1.275 30.386 31.823 -0.270 0.000 0.645 222 V HN 0.468 nan 8.190 nan 0.000 0.447 223 A N -0.208 122.462 122.820 -0.249 0.000 1.883 223 A HA -0.306 3.985 4.320 -0.047 0.000 0.217 223 A C 2.342 179.558 177.584 -0.613 0.000 1.186 223 A CA 2.375 54.208 52.037 -0.341 0.000 0.624 223 A CB -0.573 18.450 19.000 0.039 0.000 0.822 223 A HN 0.547 nan 8.150 nan 0.000 0.444 224 K N -0.290 119.626 120.400 -0.806 0.000 2.063 224 K HA -0.146 4.146 4.320 -0.047 0.000 0.208 224 K C 2.208 178.566 176.600 -0.404 0.000 1.048 224 K CA 1.789 57.568 56.287 -0.848 0.000 0.928 224 K CB -0.212 31.997 32.500 -0.485 0.000 0.713 224 K HN 0.427 nan 8.250 nan 0.000 0.442 225 S N 0.147 115.669 115.700 -0.296 0.000 2.383 225 S HA -0.081 4.361 4.470 -0.047 0.000 0.227 225 S C 1.932 176.405 174.600 -0.212 0.000 1.026 225 S CA 1.001 59.079 58.200 -0.203 0.000 0.981 225 S CB -0.145 62.959 63.200 -0.161 0.000 0.818 225 S HN 0.526 nan 8.310 nan 0.000 0.472 226 A N 1.089 123.748 122.820 -0.268 0.000 1.898 226 A HA -0.008 4.284 4.320 -0.047 0.000 0.216 226 A C 2.310 179.764 177.584 -0.217 0.000 1.181 226 A CA 1.259 53.152 52.037 -0.239 0.000 0.620 226 A CB -0.885 17.945 19.000 -0.283 0.000 0.819 226 A HN 0.323 nan 8.150 nan 0.000 0.442 227 V N 0.003 119.766 119.914 -0.250 0.000 2.332 227 V HA -0.288 3.804 4.120 -0.047 0.000 0.248 227 V C 3.065 179.087 176.094 -0.119 0.000 1.055 227 V CA 2.037 64.225 62.300 -0.185 0.000 1.038 227 V CB -1.194 30.571 31.823 -0.097 0.000 0.651 227 V HN 0.621 nan 8.190 nan 0.000 0.450 228 A N -0.166 122.583 122.820 -0.118 0.000 1.902 228 A HA -0.129 4.162 4.320 -0.047 0.000 0.217 228 A C 2.431 179.962 177.584 -0.088 0.000 1.181 228 A CA 2.142 54.134 52.037 -0.076 0.000 0.623 228 A CB -0.800 18.156 19.000 -0.074 0.000 0.818 228 A HN 0.582 nan 8.150 nan 0.000 0.443 229 A N -0.390 122.358 122.820 -0.120 0.000 1.877 229 A HA -0.073 4.219 4.320 -0.047 0.000 0.216 229 A C 2.237 179.744 177.584 -0.129 0.000 1.186 229 A CA 1.551 53.510 52.037 -0.131 0.000 0.620 229 A CB -0.663 18.240 19.000 -0.161 0.000 0.822 229 A HN 0.617 nan 8.150 nan 0.000 0.443 230 L N -0.541 120.599 121.223 -0.138 0.000 2.017 230 L HA -0.192 4.120 4.340 -0.047 0.000 0.208 230 L C 2.532 179.360 176.870 -0.071 0.000 1.073 230 L CA 2.325 57.087 54.840 -0.130 0.000 0.745 230 L CB -0.296 41.618 42.059 -0.242 0.000 0.894 230 L HN 0.448 nan 8.230 nan 0.000 0.432 231 K N -0.463 119.910 120.400 -0.044 0.000 2.211 231 K HA -0.193 4.098 4.320 -0.047 0.000 0.204 231 K C 2.161 178.752 176.600 -0.014 0.000 1.047 231 K CA 1.447 57.744 56.287 0.016 0.000 0.935 231 K CB -0.081 32.441 32.500 0.038 0.000 0.728 231 K HN 0.588 nan 8.250 nan 0.000 0.452 232 S N 0.495 116.160 115.700 -0.058 0.000 2.399 232 S HA -0.149 4.293 4.470 -0.047 0.000 0.231 232 S C 1.934 176.459 174.600 -0.125 0.000 1.022 232 S CA 0.741 58.895 58.200 -0.076 0.000 0.983 232 S CB -0.303 62.845 63.200 -0.086 0.000 0.803 232 S HN 0.333 nan 8.310 nan 0.000 0.480 233 L N -1.212 119.889 121.223 -0.204 0.000 2.034 233 L HA 0.093 4.404 4.340 -0.047 0.000 0.203 233 L C 1.571 178.134 176.870 -0.512 0.000 1.074 233 L CA 1.465 56.032 54.840 -0.456 0.000 0.748 233 L CB -0.100 41.563 42.059 -0.661 0.000 0.905 233 L HN 0.366 nan 8.230 nan 0.000 0.439 234 Y N -1.517 118.793 120.300 0.016 0.000 2.527 234 Y HA 0.344 4.867 4.550 -0.046 0.000 0.247 234 Y C 1.257 177.179 175.900 0.035 0.000 1.138 234 Y CA 0.136 58.251 58.100 0.024 0.000 1.228 234 Y CB 0.730 39.204 38.460 0.023 0.000 1.252 234 Y HN 0.239 nan 8.280 nan 0.000 0.531 235 G N 0.314 109.199 108.800 0.142 0.000 2.157 235 G HA2 -0.266 3.666 3.960 -0.047 0.000 0.239 235 G HA3 -0.266 3.666 3.960 -0.047 0.000 0.239 235 G C 0.141 175.124 174.900 0.138 0.000 0.982 235 G CA 0.198 45.366 45.100 0.114 0.000 0.650 235 G HN 0.205 nan 8.290 nan 0.000 0.527 236 T N 1.962 116.624 114.554 0.180 0.000 2.817 236 T HA 0.449 4.770 4.350 -0.047 0.000 0.295 236 T C 0.557 175.417 174.700 0.267 0.000 0.958 236 T CA 0.826 63.062 62.100 0.227 0.000 1.157 236 T CB 1.130 70.172 68.868 0.290 0.000 0.898 236 T HN 0.294 nan 8.240 nan 0.000 0.536 237 S N 3.236 119.079 115.700 0.239 0.000 2.438 237 S HA 0.443 4.885 4.470 -0.047 0.000 0.293 237 S C -0.771 174.014 174.600 0.308 0.000 1.141 237 S CA -0.656 57.685 58.200 0.236 0.000 1.080 237 S CB 0.204 63.486 63.200 0.137 0.000 0.978 237 S HN 0.501 nan 8.310 nan 0.000 0.479 238 Y N 1.848 122.211 120.300 0.105 0.000 2.457 238 Y HA 0.484 5.009 4.550 -0.041 0.000 0.333 238 Y C 0.566 176.547 175.900 0.135 0.000 1.119 238 Y CA -1.045 57.125 58.100 0.117 0.000 1.143 238 Y CB 1.127 39.663 38.460 0.128 0.000 1.230 238 Y HN 0.455 nan 8.280 nan 0.000 0.469 239 K N 1.770 122.289 120.400 0.199 0.000 2.123 239 K HA 0.551 4.842 4.320 -0.047 0.000 0.248 239 K C -1.623 175.093 176.600 0.194 0.000 0.969 239 K CA -0.651 55.702 56.287 0.111 0.000 0.882 239 K CB 1.451 33.931 32.500 -0.032 0.000 1.080 239 K HN 0.582 nan 8.250 nan 0.000 0.441 240 Y N -2.346 117.975 120.300 0.034 0.000 2.609 240 Y HA 0.786 5.312 4.550 -0.040 0.000 0.336 240 Y C -0.248 175.643 175.900 -0.014 0.000 1.129 240 Y CA -0.975 57.144 58.100 0.031 0.000 1.040 240 Y CB 1.619 40.132 38.460 0.089 0.000 1.310 240 Y HN 0.708 nan 8.280 nan 0.000 0.460 241 G N 0.431 109.233 108.800 0.004 0.000 2.343 241 G HA2 0.419 4.350 3.960 -0.047 0.000 0.289 241 G HA3 0.419 4.350 3.960 -0.047 0.000 0.289 241 G C -1.290 173.009 174.900 -1.002 0.000 1.295 241 G CA -0.576 44.333 45.100 -0.317 0.000 0.869 241 G HN 1.360 nan 8.290 nan 0.000 0.522 242 S N -0.696 114.372 115.700 -1.053 0.000 2.579 242 S HA 0.420 4.861 4.470 -0.047 0.000 0.275 242 S C 1.708 176.044 174.600 -0.440 0.000 1.345 242 S CA 0.151 57.825 58.200 -0.877 0.000 1.031 242 S CB 0.916 63.851 63.200 -0.441 0.000 0.892 242 S HN 0.720 nan 8.310 nan 0.000 0.529 243 I N 1.519 121.901 120.570 -0.313 0.000 2.113 243 I HA -0.224 3.917 4.170 -0.047 0.000 0.242 243 I C 2.389 178.406 176.117 -0.166 0.000 1.064 243 I CA 1.821 63.005 61.300 -0.194 0.000 1.320 243 I CB -0.360 37.581 38.000 -0.099 0.000 1.028 243 I HN 0.734 nan 8.210 nan 0.000 0.406 244 I N 0.430 120.931 120.570 -0.115 0.000 2.315 244 I HA -0.283 3.858 4.170 -0.047 0.000 0.248 244 I C 2.597 178.666 176.117 -0.080 0.000 1.117 244 I CA 1.902 63.165 61.300 -0.061 0.000 1.404 244 I CB -0.086 37.898 38.000 -0.026 0.000 1.071 244 I HN 0.420 nan 8.210 nan 0.000 0.419 245 T N -3.678 110.805 114.554 -0.119 0.000 3.023 245 T HA -0.028 4.294 4.350 -0.047 0.000 0.266 245 T C 1.524 176.146 174.700 -0.130 0.000 1.093 245 T CA 1.372 63.408 62.100 -0.108 0.000 1.129 245 T CB -0.331 68.472 68.868 -0.108 0.000 0.899 245 T HN 0.239 nan 8.240 nan 0.000 0.491 246 T N 1.134 115.582 114.554 -0.176 0.000 3.021 246 T HA 0.406 4.728 4.350 -0.047 0.000 0.245 246 T C 1.667 176.236 174.700 -0.218 0.000 1.028 246 T CA 0.403 62.390 62.100 -0.188 0.000 1.139 246 T CB 0.020 68.765 68.868 -0.206 0.000 0.884 246 T HN 0.372 nan 8.240 nan 0.000 0.457 247 I N -0.956 119.432 120.570 -0.303 0.000 3.904 247 I HA 0.344 4.485 4.170 -0.047 0.000 0.235 247 I C 0.307 176.120 176.117 -0.505 0.000 1.062 247 I CA -0.262 60.708 61.300 -0.550 0.000 1.574 247 I CB 0.353 37.858 38.000 -0.825 0.000 1.503 247 I HN 0.287 nan 8.210 nan 0.000 0.463 248 Y N -1.478 118.796 120.300 -0.044 0.000 3.035 248 Y HA 0.270 4.792 4.550 -0.046 0.000 0.388 248 Y C -0.716 175.173 175.900 -0.019 0.000 1.268 248 Y CA -1.354 56.727 58.100 -0.031 0.000 1.128 248 Y CB 0.057 38.502 38.460 -0.024 0.000 1.820 248 Y HN -0.041 nan 8.280 nan 0.000 0.432 249 Q N 1.349 121.338 119.800 0.315 0.000 2.315 249 Q HA 0.529 4.840 4.340 -0.047 0.000 0.289 249 Q C -0.934 175.236 176.000 0.284 0.000 1.044 249 Q CA 0.625 56.551 55.803 0.204 0.000 0.920 249 Q CB 0.758 29.561 28.738 0.108 0.000 1.214 249 Q HN 0.819 nan 8.270 nan 0.000 0.392 250 A N 2.694 125.644 122.820 0.216 0.000 2.465 250 A HA 0.545 4.836 4.320 -0.047 0.000 0.292 250 A C -1.079 176.624 177.584 0.199 0.000 1.041 250 A CA -0.520 51.642 52.037 0.208 0.000 0.718 250 A CB 1.487 20.614 19.000 0.212 0.000 1.266 250 A HN 0.733 nan 8.150 nan 0.000 0.403 251 S N 0.786 116.585 115.700 0.166 0.000 2.648 251 S HA 0.781 5.223 4.470 -0.047 0.000 0.305 251 S C 0.807 175.490 174.600 0.138 0.000 1.094 251 S CA 0.054 58.343 58.200 0.149 0.000 0.983 251 S CB 1.470 64.704 63.200 0.057 0.000 1.101 251 S HN 2.655 nan 8.310 nan 0.000 0.514 252 G N 0.085 108.963 108.800 0.129 0.000 2.198 252 G HA2 -0.036 3.896 3.960 -0.047 0.000 0.260 252 G HA3 -0.036 3.896 3.960 -0.047 0.000 0.260 252 G C 0.471 175.589 174.900 0.363 0.000 1.025 252 G CA -0.052 45.209 45.100 0.267 0.000 0.769 252 G HN 1.345 nan 8.290 nan 0.000 0.507 253 G N -0.572 108.376 108.800 0.246 0.000 2.448 253 G HA2 0.622 4.553 3.960 -0.047 0.000 0.285 253 G HA3 0.622 4.553 3.960 -0.047 0.000 0.285 253 G C 1.203 175.999 174.900 -0.172 0.000 1.176 253 G CA 0.770 45.946 45.100 0.125 0.000 0.852 253 G HN 1.230 nan 8.290 nan 0.000 0.530 254 S N 1.192 116.548 115.700 -0.574 0.000 2.368 254 S HA -0.206 4.235 4.470 -0.047 0.000 0.225 254 S C 2.282 176.555 174.600 -0.544 0.000 1.030 254 S CA 1.546 59.011 58.200 -1.226 0.000 0.999 254 S CB -0.550 62.097 63.200 -0.922 0.000 0.844 254 S HN 0.844 nan 8.310 nan 0.000 0.459 255 I N -0.469 120.005 120.570 -0.161 0.000 2.761 255 I HA 0.057 4.198 4.170 -0.047 0.000 0.261 255 I C 1.351 177.457 176.117 -0.018 0.000 1.198 255 I CA 1.197 62.457 61.300 -0.067 0.000 1.482 255 I CB -0.415 37.642 38.000 0.095 0.000 1.100 255 I HN -0.036 nan 8.210 nan 0.000 0.445 256 D N 1.054 121.513 120.400 0.098 0.000 2.117 256 D HA -0.191 4.421 4.640 -0.047 0.000 0.198 256 D C 1.624 178.091 176.300 0.278 0.000 0.982 256 D CA 1.413 55.613 54.000 0.333 0.000 0.828 256 D CB -0.391 40.736 40.800 0.545 0.000 0.967 256 D HN 0.650 nan 8.370 nan 0.000 0.464 257 W N 2.051 123.330 121.300 -0.036 0.000 2.355 257 W HA -0.239 4.392 4.660 -0.049 0.000 0.309 257 W C 2.628 179.031 176.519 -0.194 0.000 1.206 257 W CA 2.812 60.116 57.345 -0.068 0.000 1.284 257 W CB -0.373 29.079 29.460 -0.012 0.000 1.145 257 W HN 0.016 nan 8.180 nan 0.000 0.502 258 S N -0.962 114.475 115.700 -0.438 0.000 2.368 258 S HA -0.339 4.103 4.470 -0.047 0.000 0.225 258 S C 1.876 176.182 174.600 -0.489 0.000 1.030 258 S CA 1.366 59.077 58.200 -0.814 0.000 0.999 258 S CB -1.598 60.836 63.200 -1.276 0.000 0.844 258 S HN 0.475 nan 8.310 nan 0.000 0.459 259 Y N 3.389 123.476 120.300 -0.355 0.000 2.165 259 Y HA -0.093 4.426 4.550 -0.052 0.000 0.286 259 Y C 1.996 177.764 175.900 -0.219 0.000 1.155 259 Y CA 1.908 59.857 58.100 -0.252 0.000 1.164 259 Y CB -0.650 37.665 38.460 -0.241 0.000 0.978 259 Y HN 0.232 nan 8.280 nan 0.000 0.513 260 N N -0.060 118.566 118.700 -0.123 0.000 2.520 260 N HA -0.117 4.595 4.740 -0.047 0.000 0.185 260 N C 1.053 176.351 175.510 -0.353 0.000 1.068 260 N CA 0.832 53.786 53.050 -0.161 0.000 0.911 260 N CB -0.196 38.288 38.487 -0.006 0.000 0.961 260 N HN 0.471 nan 8.380 nan 0.000 0.446 261 Q N -0.738 118.733 119.800 -0.549 0.000 2.403 261 Q HA 0.241 4.553 4.340 -0.047 0.000 0.203 261 Q C 1.061 176.859 176.000 -0.336 0.000 0.932 261 Q CA 0.241 55.741 55.803 -0.506 0.000 0.945 261 Q CB 0.072 28.358 28.738 -0.754 0.000 1.045 261 Q HN 0.375 nan 8.270 nan 0.000 0.511 262 G N 1.013 109.589 108.800 -0.373 0.000 2.157 262 G HA2 -0.244 3.687 3.960 -0.047 0.000 0.239 262 G HA3 -0.244 3.687 3.960 -0.047 0.000 0.239 262 G C 0.114 174.851 174.900 -0.273 0.000 0.982 262 G CA -0.205 44.699 45.100 -0.327 0.000 0.650 262 G HN 0.352 nan 8.290 nan 0.000 0.527 263 I N 1.457 121.874 120.570 -0.255 0.000 2.329 263 I HA 0.189 4.331 4.170 -0.047 0.000 0.295 263 I C 1.592 177.648 176.117 -0.102 0.000 1.109 263 I CA 0.035 61.290 61.300 -0.075 0.000 1.297 263 I CB 1.126 39.150 38.000 0.041 0.000 1.433 263 I HN 0.199 nan 8.210 nan 0.000 0.509 264 K N 5.462 125.774 120.400 -0.146 0.000 2.025 264 K HA -0.134 4.158 4.320 -0.047 0.000 0.207 264 K C 0.211 176.678 176.600 -0.220 0.000 1.049 264 K CA 1.425 57.541 56.287 -0.285 0.000 0.933 264 K CB 0.082 32.276 32.500 -0.510 0.000 0.714 264 K HN 0.447 nan 8.250 nan 0.000 0.438 265 Y N 1.533 121.949 120.300 0.193 0.000 2.667 265 Y HA 0.198 4.758 4.550 0.017 0.000 0.340 265 Y C -0.571 175.488 175.900 0.265 0.000 1.303 265 Y CA -0.397 57.856 58.100 0.255 0.000 1.769 265 Y CB 0.460 39.178 38.460 0.430 0.000 1.804 265 Y HN -0.124 nan 8.280 nan 0.000 0.451 266 S N 3.107 118.823 115.700 0.026 0.000 2.448 266 S HA 0.627 5.069 4.470 -0.047 0.000 0.320 266 S C -0.841 173.650 174.600 -0.182 0.000 1.071 266 S CA -0.506 57.764 58.200 0.118 0.000 1.113 266 S CB 0.120 63.380 63.200 0.100 0.000 0.972 266 S HN 0.305 nan 8.310 nan 0.000 0.465 267 F N 0.701 120.852 119.950 0.335 0.000 2.588 267 F HA 0.485 4.981 4.527 -0.052 0.000 0.310 267 F C 0.416 176.391 175.800 0.292 0.000 1.082 267 F CA -0.750 57.397 58.000 0.245 0.000 0.929 267 F CB 2.159 41.268 39.000 0.181 0.000 1.254 267 F HN 0.189 nan 8.300 nan 0.000 0.455 268 T N 2.544 117.328 114.554 0.384 0.000 2.792 268 T HA 0.527 4.849 4.350 -0.047 0.000 0.280 268 T C -1.049 173.828 174.700 0.294 0.000 0.990 268 T CA -0.427 61.892 62.100 0.364 0.000 0.960 268 T CB 0.492 69.481 68.868 0.203 0.000 0.939 268 T HN 0.160 nan 8.240 nan 0.000 0.439 269 F N 2.273 122.433 119.950 0.351 0.000 2.404 269 F HA 0.393 4.885 4.527 -0.057 0.000 0.339 269 F C 0.954 176.953 175.800 0.332 0.000 1.105 269 F CA -0.857 57.357 58.000 0.356 0.000 1.087 269 F CB 1.198 40.414 39.000 0.359 0.000 1.143 269 F HN 0.328 nan 8.300 nan 0.000 0.491 270 E N 5.035 125.490 120.200 0.426 0.000 2.114 270 E HA 0.329 4.650 4.350 -0.047 0.000 0.266 270 E C -0.183 176.580 176.600 0.270 0.000 0.896 270 E CA -0.259 56.318 56.400 0.294 0.000 0.750 270 E CB 1.593 31.351 29.700 0.097 0.000 1.121 270 E HN 0.539 nan 8.360 nan 0.000 0.413 271 L N 1.489 122.916 121.223 0.340 0.000 2.598 271 L HA 0.354 4.666 4.340 -0.047 0.000 0.202 271 L C 1.283 178.276 176.870 0.204 0.000 1.190 271 L CA -0.714 54.330 54.840 0.339 0.000 0.869 271 L CB 0.131 42.376 42.059 0.310 0.000 1.529 271 L HN 0.251 nan 8.230 nan 0.000 0.520 272 R N 0.446 121.071 120.500 0.209 0.000 2.756 272 R HA 0.007 4.319 4.340 -0.047 0.000 0.264 272 R C -0.694 175.702 176.300 0.160 0.000 1.026 272 R CA -0.165 56.024 56.100 0.148 0.000 1.121 272 R CB 0.227 30.614 30.300 0.145 0.000 0.999 272 R HN 0.624 nan 8.270 nan 0.000 0.449 273 D N -0.744 119.700 120.400 0.073 0.000 2.489 273 D HA 0.039 4.651 4.640 -0.047 0.000 0.232 273 D C 0.614 176.949 176.300 0.058 0.000 1.230 273 D CA -0.346 53.675 54.000 0.035 0.000 1.101 273 D CB -0.224 40.584 40.800 0.013 0.000 1.198 273 D HN 0.471 nan 8.370 nan 0.000 0.611 274 T N -5.129 109.424 114.554 -0.002 0.000 3.215 274 T HA 0.544 4.865 4.350 -0.047 0.000 0.271 274 T C 1.113 175.809 174.700 -0.006 0.000 1.012 274 T CA 0.212 62.341 62.100 0.049 0.000 0.899 274 T CB -0.339 68.530 68.868 0.002 0.000 1.089 274 T HN 0.976 nan 8.240 nan 0.000 0.552 275 G N 1.785 110.445 108.800 -0.232 0.000 2.229 275 G HA2 -0.241 3.691 3.960 -0.047 0.000 0.189 275 G HA3 -0.241 3.691 3.960 -0.047 0.000 0.189 275 G C 0.864 175.561 174.900 -0.337 0.000 1.000 275 G CA 0.227 45.123 45.100 -0.340 0.000 0.663 275 G HN 0.527 nan 8.290 nan 0.000 0.493 276 R N -0.513 119.792 120.500 -0.324 0.000 2.094 276 R HA -0.091 4.221 4.340 -0.047 0.000 0.239 276 R C 1.957 177.885 176.300 -0.618 0.000 1.137 276 R CA 2.611 58.426 56.100 -0.474 0.000 0.943 276 R CB -0.239 29.732 30.300 -0.548 0.000 0.850 276 R HN 0.544 nan 8.270 nan 0.000 0.433 277 Y N -1.516 118.641 120.300 -0.239 0.000 2.483 277 Y HA 0.335 4.856 4.550 -0.048 0.000 0.258 277 Y C 1.464 177.145 175.900 -0.365 0.000 1.083 277 Y CA 0.225 58.189 58.100 -0.227 0.000 1.283 277 Y CB 0.455 38.830 38.460 -0.142 0.000 1.178 277 Y HN 0.415 nan 8.280 nan 0.000 0.515 278 G N 1.231 109.691 108.800 -0.566 0.000 2.591 278 G HA2 -0.392 3.540 3.960 -0.047 0.000 0.298 278 G HA3 -0.392 3.540 3.960 -0.047 0.000 0.298 278 G C 0.725 175.224 174.900 -0.669 0.000 1.195 278 G CA 0.766 45.098 45.100 -1.281 0.000 0.989 278 G HN 0.188 nan 8.290 nan 0.000 0.551 279 F N -0.093 119.793 119.950 -0.106 0.000 2.365 279 F HA 0.228 4.726 4.527 -0.049 0.000 0.300 279 F C 2.085 177.825 175.800 -0.099 0.000 1.090 279 F CA 0.772 58.788 58.000 0.027 0.000 1.408 279 F CB -0.215 38.804 39.000 0.031 0.000 1.060 279 F HN 0.098 nan 8.300 nan 0.000 0.534 280 L N 1.180 122.416 121.223 0.023 0.000 2.934 280 L HA 0.188 4.500 4.340 -0.047 0.000 0.233 280 L C -0.138 176.721 176.870 -0.019 0.000 1.358 280 L CA -0.450 54.351 54.840 -0.065 0.000 1.233 280 L CB -1.299 40.723 42.059 -0.062 0.000 1.594 280 L HN -0.028 nan 8.230 nan 0.000 0.439 281 L N 2.587 123.830 121.223 0.033 0.000 2.462 281 L HA 0.265 4.577 4.340 -0.047 0.000 0.272 281 L C -1.860 175.041 176.870 0.052 0.000 1.166 281 L CA -0.955 53.910 54.840 0.041 0.000 0.880 281 L CB 0.157 42.301 42.059 0.142 0.000 1.142 281 L HN 0.154 nan 8.230 nan 0.000 0.473 282 P HA 0.021 nan 4.420 nan 0.000 0.266 282 P C 0.072 177.377 177.300 0.009 0.000 1.195 282 P CA 0.256 63.267 63.100 -0.147 0.000 0.768 282 P CB 0.706 32.163 31.700 -0.405 0.000 0.838 283 A N 3.224 126.081 122.820 0.063 0.000 1.986 283 A HA -0.231 4.061 4.320 -0.047 0.000 0.220 283 A C 2.071 179.547 177.584 -0.179 0.000 1.171 283 A CA 2.346 54.282 52.037 -0.169 0.000 0.640 283 A CB -1.653 17.256 19.000 -0.152 0.000 0.811 283 A HN 0.622 nan 8.150 nan 0.000 0.451 284 S N -0.772 114.851 115.700 -0.127 0.000 2.500 284 S HA -0.165 4.277 4.470 -0.047 0.000 0.239 284 S C 1.556 176.076 174.600 -0.134 0.000 0.989 284 S CA 1.241 59.369 58.200 -0.121 0.000 0.951 284 S CB -0.351 62.784 63.200 -0.107 0.000 0.759 284 S HN 0.734 nan 8.310 nan 0.000 0.523 285 Q N 0.052 119.773 119.800 -0.131 0.000 2.392 285 Q HA 0.307 4.619 4.340 -0.047 0.000 0.203 285 Q C 1.684 177.615 176.000 -0.114 0.000 0.917 285 Q CA 0.088 55.822 55.803 -0.115 0.000 0.939 285 Q CB -0.174 28.522 28.738 -0.070 0.000 1.063 285 Q HN 0.609 nan 8.270 nan 0.000 0.516 286 I N 0.761 121.243 120.570 -0.147 0.000 2.099 286 I HA -0.309 3.833 4.170 -0.047 0.000 0.239 286 I C 2.092 178.081 176.117 -0.214 0.000 1.066 286 I CA 1.160 62.360 61.300 -0.165 0.000 1.324 286 I CB -0.267 37.585 38.000 -0.247 0.000 1.037 286 I HN 0.213 nan 8.210 nan 0.000 0.401 287 I N 0.655 121.101 120.570 -0.207 0.000 2.179 287 I HA -0.144 3.998 4.170 -0.047 0.000 0.242 287 I C -0.128 175.775 176.117 -0.355 0.000 1.088 287 I CA 1.922 63.030 61.300 -0.320 0.000 1.357 287 I CB -2.735 35.206 38.000 -0.097 0.000 1.051 287 I HN 0.136 nan 8.210 nan 0.000 0.409 288 P HA -0.102 nan 4.420 nan 0.000 0.215 288 P C 1.797 179.063 177.300 -0.057 0.000 1.153 288 P CA 1.652 64.645 63.100 -0.178 0.000 0.853 288 P CB -0.210 31.201 31.700 -0.481 0.000 0.788 289 T N -0.336 114.154 114.554 -0.106 0.000 2.684 289 T HA -0.162 4.160 4.350 -0.047 0.000 0.267 289 T C 1.929 176.564 174.700 -0.109 0.000 1.036 289 T CA 1.844 63.925 62.100 -0.033 0.000 1.148 289 T CB -1.016 67.851 68.868 -0.003 0.000 0.863 289 T HN 0.059 nan 8.240 nan 0.000 0.436 290 A N 1.256 123.876 122.820 -0.332 0.000 1.902 290 A HA -0.181 4.110 4.320 -0.047 0.000 0.217 290 A C 2.297 179.568 177.584 -0.521 0.000 1.181 290 A CA 1.697 53.443 52.037 -0.484 0.000 0.623 290 A CB -0.715 17.735 19.000 -0.917 0.000 0.818 290 A HN 0.559 nan 8.150 nan 0.000 0.443 291 Q N -0.319 119.045 119.800 -0.727 0.000 2.030 291 Q HA -0.242 4.070 4.340 -0.047 0.000 0.204 291 Q C 2.166 178.167 176.000 0.000 0.000 0.986 291 Q CA 1.915 57.501 55.803 -0.362 0.000 0.843 291 Q CB -0.301 28.366 28.738 -0.118 0.000 0.904 291 Q HN 0.957 nan 8.270 nan 0.000 0.420 292 E N -0.181 120.042 120.200 0.038 0.000 2.106 292 E HA -0.140 4.182 4.350 -0.047 0.000 0.192 292 E C 1.725 178.349 176.600 0.039 0.000 0.984 292 E CA 1.565 57.987 56.400 0.035 0.000 0.806 292 E CB -0.275 29.490 29.700 0.107 0.000 0.750 292 E HN 0.136 nan 8.360 nan 0.000 0.458 293 T N 0.938 115.553 114.554 0.102 0.000 2.821 293 T HA -0.186 4.136 4.350 -0.047 0.000 0.267 293 T C 1.215 176.026 174.700 0.185 0.000 1.046 293 T CA 1.194 63.365 62.100 0.118 0.000 1.139 293 T CB -0.579 68.381 68.868 0.153 0.000 0.871 293 T HN 0.433 nan 8.240 nan 0.000 0.454 294 W N 1.542 122.892 121.300 0.082 0.000 2.321 294 W HA -0.227 4.409 4.660 -0.040 0.000 0.306 294 W C 1.463 177.896 176.519 -0.143 0.000 1.217 294 W CA 0.535 57.803 57.345 -0.129 0.000 1.257 294 W CB -0.275 29.209 29.460 0.041 0.000 1.145 294 W HN 0.171 nan 8.180 nan 0.000 0.509 295 L N 1.360 122.430 121.223 -0.255 0.000 2.042 295 L HA -0.129 4.183 4.340 -0.047 0.000 0.210 295 L C 2.917 179.575 176.870 -0.353 0.000 1.076 295 L CA 2.408 57.011 54.840 -0.397 0.000 0.749 295 L CB -1.782 40.147 42.059 -0.217 0.000 0.893 295 L HN 0.101 nan 8.230 nan 0.000 0.432 296 G N -1.157 107.521 108.800 -0.203 0.000 2.421 296 G HA2 -0.184 3.747 3.960 -0.047 0.000 0.216 296 G HA3 -0.184 3.747 3.960 -0.047 0.000 0.216 296 G C 1.675 176.513 174.900 -0.103 0.000 1.171 296 G CA 1.002 46.039 45.100 -0.105 0.000 0.775 296 G HN 0.251 nan 8.290 nan 0.000 0.543 297 V N 0.744 120.557 119.914 -0.168 0.000 2.295 297 V HA -0.148 3.944 4.120 -0.047 0.000 0.246 297 V C 2.716 178.617 176.094 -0.322 0.000 1.049 297 V CA 1.664 63.875 62.300 -0.149 0.000 1.024 297 V CB -0.502 31.261 31.823 -0.100 0.000 0.648 297 V HN 0.341 nan 8.190 nan 0.000 0.447 298 L N 0.118 120.876 121.223 -0.775 0.000 2.043 298 L HA -0.196 4.115 4.340 -0.047 0.000 0.212 298 L C 2.471 179.112 176.870 -0.383 0.000 1.075 298 L CA 2.582 56.936 54.840 -0.809 0.000 0.752 298 L CB -1.138 40.163 42.059 -1.263 0.000 0.891 298 L HN 0.368 nan 8.230 nan 0.000 0.432 299 T N -0.033 114.325 114.554 -0.327 0.000 2.684 299 T HA -0.205 4.117 4.350 -0.047 0.000 0.267 299 T C 1.956 176.557 174.700 -0.165 0.000 1.036 299 T CA 2.151 64.124 62.100 -0.213 0.000 1.148 299 T CB -0.350 68.395 68.868 -0.205 0.000 0.863 299 T HN 0.358 nan 8.240 nan 0.000 0.436 300 I N 0.596 121.063 120.570 -0.171 0.000 2.202 300 I HA -0.173 3.968 4.170 -0.047 0.000 0.242 300 I C 2.550 178.612 176.117 -0.091 0.000 1.091 300 I CA 1.336 62.550 61.300 -0.144 0.000 1.368 300 I CB -0.407 37.526 38.000 -0.111 0.000 1.058 300 I HN 0.247 nan 8.210 nan 0.000 0.410 301 M N 0.121 119.684 119.600 -0.062 0.000 2.149 301 M HA -0.240 4.212 4.480 -0.047 0.000 0.261 301 M C 2.118 178.385 176.300 -0.055 0.000 1.064 301 M CA 1.860 57.146 55.300 -0.023 0.000 1.102 301 M CB -0.553 32.056 32.600 0.015 0.000 1.369 301 M HN 0.200 nan 8.290 nan 0.000 0.408 302 E N -0.848 119.306 120.200 -0.077 0.000 2.110 302 E HA -0.237 4.085 4.350 -0.047 0.000 0.193 302 E C 1.783 178.327 176.600 -0.092 0.000 0.988 302 E CA 1.200 57.556 56.400 -0.073 0.000 0.804 302 E CB -0.250 29.402 29.700 -0.078 0.000 0.745 302 E HN 0.564 nan 8.360 nan 0.000 0.458 303 H N -0.353 118.593 119.070 -0.206 0.000 2.495 303 H HA -0.014 4.510 4.556 -0.053 0.000 0.287 303 H C 1.785 176.875 175.328 -0.396 0.000 1.033 303 H CA 1.603 57.487 56.048 -0.273 0.000 1.307 303 H CB 0.302 29.866 29.762 -0.330 0.000 1.401 303 H HN 0.016 nan 8.280 nan 0.000 0.555 304 T N -1.241 113.140 114.554 -0.288 0.000 2.809 304 T HA -0.102 4.219 4.350 -0.047 0.000 0.260 304 T C 2.093 176.772 174.700 -0.035 0.000 1.039 304 T CA 1.037 63.013 62.100 -0.207 0.000 1.141 304 T CB -0.470 68.366 68.868 -0.053 0.000 0.869 304 T HN 0.187 nan 8.240 nan 0.000 0.437 305 V N 2.604 122.491 119.914 -0.046 0.000 2.515 305 V HA -0.059 4.032 4.120 -0.047 0.000 0.250 305 V C 1.311 177.381 176.094 -0.041 0.000 1.058 305 V CA 1.420 63.705 62.300 -0.025 0.000 1.064 305 V CB -0.465 31.338 31.823 -0.032 0.000 0.675 305 V HN 0.429 nan 8.190 nan 0.000 0.461 306 N N 0.994 119.640 118.700 -0.089 0.000 2.314 306 N HA 0.134 4.846 4.740 -0.047 0.000 0.200 306 N C 0.124 175.568 175.510 -0.110 0.000 1.135 306 N CA 0.160 53.145 53.050 -0.108 0.000 0.835 306 N CB 0.007 38.403 38.487 -0.152 0.000 0.989 306 N HN 0.569 nan 8.380 nan 0.000 0.478 307 N N 0.000 118.670 118.700 -0.050 0.000 1.763 307 N HA 0.000 4.712 4.740 -0.047 0.000 0.220 307 N CA 0.000 53.073 53.050 0.038 0.000 0.885 307 N CB 0.000 38.556 38.487 0.115 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667