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 2pz2_1_A DATA FIRST_RESID 11 DATA SEQUENCE AAVERSKMID RNLREDGEKA AREVKLLLLG AGESGKSTIV KQMKIIHEAG DATA SEQUENCE YSEEECKQYK AVVYSNTIQS IIAIIRAMGR LKIDFGDSAR ADDARQLFVL DATA SEQUENCE AGAAEEGFMT AELAGVIKRL WKDSGVQACF NRSREYQLND SAAYYLNDLD DATA SEQUENCE RIAQPNYIPT QQDVLRTRVK TTGIVETHFT FKDLHFKMFD VAGQRSERKK DATA SEQUENCE WIHCFEGVTA IIFCVALSDY DLVLAEDEEM NRMHESMKLF DSICNNKWFT DATA SEQUENCE DTSIILFLNK KDLFEEKIKK SPLTICYPEY AGSNTYEEAA AYIQCQFEDL DATA SEQUENCE NKRKDTKEIY THFTCATDTK NVQFVFDAVT DVIIKNNLKD CGLF 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.575 177.584 -0.015 0.000 1.274 11 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 11 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 12 A N -0.708 122.102 122.820 -0.017 0.000 1.698 12 A HA -0.348 3.970 4.320 -0.003 0.000 0.315 12 A C 2.133 179.710 177.584 -0.011 0.000 3.574 12 A CA 4.374 56.402 52.037 -0.015 0.000 0.952 12 A CB -2.050 16.944 19.000 -0.011 0.000 0.759 12 A HN 1.744 nan 8.150 nan 0.000 0.516 13 V N -0.044 119.866 119.914 -0.007 0.000 2.277 13 V HA -0.318 3.800 4.120 -0.003 0.000 0.253 13 V C 2.339 178.428 176.094 -0.007 0.000 1.067 13 V CA 2.664 64.960 62.300 -0.005 0.000 1.047 13 V CB -0.819 31.003 31.823 -0.001 0.000 0.649 13 V HN 0.713 nan 8.190 nan 0.000 0.447 14 E N -0.962 119.233 120.200 -0.008 0.000 2.442 14 E HA -0.033 4.315 4.350 -0.003 0.000 0.195 14 E C 2.244 178.836 176.600 -0.014 0.000 1.030 14 E CA -0.152 56.242 56.400 -0.009 0.000 0.869 14 E CB -0.097 29.598 29.700 -0.008 0.000 0.857 14 E HN 0.483 nan 8.360 nan 0.000 0.505 15 R N 0.642 121.131 120.500 -0.018 0.000 2.193 15 R HA -0.039 4.299 4.340 -0.003 0.000 0.229 15 R C 1.647 177.936 176.300 -0.018 0.000 1.110 15 R CA 0.938 57.025 56.100 -0.022 0.000 0.988 15 R CB 0.130 30.414 30.300 -0.026 0.000 0.871 15 R HN 0.037 nan 8.270 nan 0.000 0.458 16 S N 0.337 116.028 115.700 -0.014 0.000 2.497 16 S HA 0.021 4.489 4.470 -0.003 0.000 0.218 16 S C -0.104 174.490 174.600 -0.009 0.000 1.023 16 S CA -0.180 58.013 58.200 -0.011 0.000 0.913 16 S CB 0.278 63.473 63.200 -0.010 0.000 0.800 16 S HN 0.282 nan 8.310 nan 0.000 0.505 17 K N 3.197 123.592 120.400 -0.008 0.000 2.355 17 K HA -0.128 4.190 4.320 -0.003 0.000 0.238 17 K C -0.692 175.902 176.600 -0.010 0.000 1.303 17 K CA 0.608 56.890 56.287 -0.009 0.000 1.264 17 K CB -1.137 31.359 32.500 -0.006 0.000 0.752 17 K HN 0.134 nan 8.250 nan 0.000 0.542 18 M N 1.358 120.952 119.600 -0.011 0.000 2.567 18 M HA 0.116 4.594 4.480 -0.003 0.000 0.191 18 M C -1.725 174.568 176.300 -0.012 0.000 0.693 18 M CA -1.081 54.212 55.300 -0.013 0.000 0.908 18 M CB -0.609 31.982 32.600 -0.016 0.000 1.668 18 M HN 0.702 nan 8.290 nan 0.000 0.624 19 I N 0.359 120.921 120.570 -0.013 0.000 2.748 19 I HA 0.624 4.792 4.170 -0.003 0.000 0.285 19 I C -0.942 175.165 176.117 -0.016 0.000 1.651 19 I CA -0.248 61.043 61.300 -0.014 0.000 1.138 19 I CB 1.319 39.312 38.000 -0.013 0.000 1.590 19 I HN 0.788 nan 8.210 nan 0.000 0.430 20 D N 5.634 126.022 120.400 -0.019 0.000 3.814 20 D HA -0.019 4.619 4.640 -0.003 0.000 0.219 20 D C 0.650 176.937 176.300 -0.022 0.000 1.296 20 D CA 1.209 55.196 54.000 -0.021 0.000 0.799 20 D CB 0.101 40.890 40.800 -0.019 0.000 0.437 20 D HN 1.116 nan 8.370 nan 0.000 0.185 21 R N 1.051 121.536 120.500 -0.025 0.000 3.405 21 R HA -0.207 4.131 4.340 -0.003 0.000 0.458 21 R C 0.529 176.817 176.300 -0.021 0.000 0.589 21 R CA 1.049 57.135 56.100 -0.024 0.000 1.480 21 R CB -1.752 28.535 30.300 -0.022 0.000 2.107 21 R HN 0.469 nan 8.270 nan 0.000 0.379 22 N N 0.223 118.911 118.700 -0.019 0.000 2.184 22 N HA 0.181 4.919 4.740 -0.003 0.000 0.206 22 N C 0.480 175.979 175.510 -0.018 0.000 1.151 22 N CA 0.208 53.249 53.050 -0.016 0.000 0.878 22 N CB 0.553 39.032 38.487 -0.014 0.000 1.014 22 N HN 0.099 nan 8.380 nan 0.000 0.512 23 L N 0.500 121.710 121.223 -0.022 0.000 2.664 23 L HA 0.258 4.596 4.340 -0.003 0.000 0.233 23 L C 0.390 177.243 176.870 -0.027 0.000 1.113 23 L CA 0.414 55.239 54.840 -0.024 0.000 0.896 23 L CB 0.029 42.072 42.059 -0.026 0.000 1.163 23 L HN -0.087 nan 8.230 nan 0.000 0.497 24 R N 0.779 121.262 120.500 -0.029 0.000 2.298 24 R HA 0.075 4.413 4.340 -0.003 0.000 0.310 24 R C 1.001 177.287 176.300 -0.023 0.000 1.068 24 R CA -0.236 55.846 56.100 -0.029 0.000 0.957 24 R CB 1.384 31.664 30.300 -0.034 0.000 1.003 24 R HN 0.073 nan 8.270 nan 0.000 0.454 25 E N 2.120 122.307 120.200 -0.021 0.000 2.124 25 E HA -0.294 4.054 4.350 -0.003 0.000 0.244 25 E C -0.201 176.390 176.600 -0.015 0.000 1.019 25 E CA 1.758 58.148 56.400 -0.017 0.000 0.941 25 E CB 0.162 29.853 29.700 -0.015 0.000 0.851 25 E HN 0.463 nan 8.360 nan 0.000 0.537 26 D N -2.167 118.224 120.400 -0.015 0.000 2.549 26 D HA 0.333 4.971 4.640 -0.003 0.000 0.251 26 D C -0.253 176.038 176.300 -0.014 0.000 1.153 26 D CA 0.287 54.280 54.000 -0.012 0.000 0.861 26 D CB 1.617 42.413 40.800 -0.008 0.000 1.207 26 D HN 0.374 nan 8.370 nan 0.000 0.543 27 G N 2.131 110.922 108.800 -0.014 0.000 2.448 27 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.205 27 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.205 27 G C 0.378 175.268 174.900 -0.017 0.000 1.409 27 G CA -0.268 44.821 45.100 -0.018 0.000 0.562 27 G HN 0.328 nan 8.290 nan 0.000 1.078 28 E N 1.670 121.863 120.200 -0.012 0.000 2.424 28 E HA 0.170 4.518 4.350 -0.003 0.000 0.237 28 E C -0.384 176.212 176.600 -0.006 0.000 1.381 28 E CA 0.316 56.710 56.400 -0.009 0.000 1.587 28 E CB -0.227 29.470 29.700 -0.006 0.000 1.398 28 E HN 0.501 nan 8.360 nan 0.000 0.439 29 K N 0.284 120.678 120.400 -0.010 0.000 3.394 29 K HA 0.425 4.743 4.320 -0.003 0.000 0.166 29 K C -0.496 176.090 176.600 -0.023 0.000 1.063 29 K CA -0.205 56.078 56.287 -0.007 0.000 0.764 29 K CB 1.286 33.786 32.500 0.002 0.000 0.870 29 K HN 0.063 nan 8.250 nan 0.000 0.556 30 A N 0.703 123.499 122.820 -0.040 0.000 2.373 30 A HA 0.925 5.243 4.320 -0.003 0.000 0.291 30 A C -0.843 176.667 177.584 -0.124 0.000 1.171 30 A CA -0.655 51.340 52.037 -0.069 0.000 0.922 30 A CB 1.064 20.030 19.000 -0.056 0.000 1.400 30 A HN 0.364 nan 8.150 nan 0.000 0.474 31 A N -0.198 122.496 122.820 -0.211 0.000 2.317 31 A HA 0.709 5.027 4.320 -0.003 0.000 0.327 31 A C -0.163 177.264 177.584 -0.262 0.000 1.178 31 A CA -0.568 51.204 52.037 -0.442 0.000 0.817 31 A CB 0.650 19.258 19.000 -0.653 0.000 1.189 31 A HN 0.817 nan 8.150 nan 0.000 0.489 32 R N 1.849 122.213 120.500 -0.226 0.000 2.387 32 R HA 0.449 4.787 4.340 -0.003 0.000 0.314 32 R C -0.748 175.463 176.300 -0.147 0.000 0.958 32 R CA -0.159 55.872 56.100 -0.115 0.000 0.846 32 R CB 0.850 31.103 30.300 -0.079 0.000 1.147 32 R HN 0.775 nan 8.270 nan 0.000 0.447 33 E N 3.204 123.318 120.200 -0.143 0.000 2.191 33 E HA 0.441 4.789 4.350 -0.003 0.000 0.274 33 E C -0.880 175.600 176.600 -0.201 0.000 0.948 33 E CA -1.126 55.153 56.400 -0.203 0.000 0.802 33 E CB 2.363 31.884 29.700 -0.298 0.000 1.137 33 E HN 0.197 nan 8.360 nan 0.000 0.397 34 V N 2.536 122.282 119.914 -0.280 0.000 2.531 34 V HA 0.346 4.464 4.120 -0.003 0.000 0.301 34 V C -0.367 175.611 176.094 -0.194 0.000 1.034 34 V CA -0.655 61.472 62.300 -0.288 0.000 0.865 34 V CB 1.707 33.205 31.823 -0.542 0.000 0.995 34 V HN 0.765 nan 8.190 nan 0.000 0.424 35 K N 4.564 124.929 120.400 -0.059 0.000 2.466 35 K HA 0.964 5.282 4.320 -0.003 0.000 0.260 35 K C -1.805 174.854 176.600 0.098 0.000 1.011 35 K CA -0.979 55.327 56.287 0.031 0.000 0.871 35 K CB 2.791 35.352 32.500 0.102 0.000 1.404 35 K HN 0.422 nan 8.250 nan 0.000 0.450 36 L N 1.085 122.400 121.223 0.154 0.000 2.549 36 L HA 0.586 4.924 4.340 -0.003 0.000 0.259 36 L C -2.217 174.711 176.870 0.097 0.000 0.934 36 L CA -0.579 54.327 54.840 0.110 0.000 0.865 36 L CB 2.255 44.396 42.059 0.138 0.000 1.352 36 L HN 0.839 nan 8.230 nan 0.000 0.410 37 L N 4.214 125.421 121.223 -0.026 0.000 2.393 37 L HA 0.887 5.225 4.340 -0.003 0.000 0.260 37 L C -2.210 174.572 176.870 -0.147 0.000 1.002 37 L CA -0.487 54.270 54.840 -0.138 0.000 0.818 37 L CB 2.090 43.943 42.059 -0.343 0.000 1.369 37 L HN 0.640 nan 8.230 nan 0.000 0.412 38 L N 4.288 125.418 121.223 -0.154 0.000 2.476 38 L HA 0.766 5.104 4.340 -0.003 0.000 0.269 38 L C -1.857 174.925 176.870 -0.146 0.000 0.965 38 L CA 0.051 54.812 54.840 -0.132 0.000 0.845 38 L CB 1.702 43.705 42.059 -0.093 0.000 1.259 38 L HN 0.669 nan 8.230 nan 0.000 0.403 39 L N 3.948 125.061 121.223 -0.183 0.000 2.415 39 L HA 1.046 5.384 4.340 -0.003 0.000 0.256 39 L C -0.196 176.408 176.870 -0.443 0.000 1.010 39 L CA -0.585 54.126 54.840 -0.215 0.000 0.826 39 L CB 2.456 44.442 42.059 -0.122 0.000 1.405 39 L HN 0.736 nan 8.230 nan 0.000 0.410 40 G N 0.274 108.811 108.800 -0.438 0.000 2.347 40 G HA2 0.477 4.435 3.960 -0.003 0.000 0.303 40 G HA3 0.477 4.435 3.960 -0.003 0.000 0.303 40 G C -1.506 173.262 174.900 -0.220 0.000 1.481 40 G CA -0.214 44.557 45.100 -0.548 0.000 0.914 40 G HN 0.801 nan 8.290 nan 0.000 0.638 41 A N -0.204 122.539 122.820 -0.130 0.000 2.466 41 A HA 0.588 4.906 4.320 -0.003 0.000 0.238 41 A C 2.001 179.573 177.584 -0.019 0.000 1.074 41 A CA 1.319 53.338 52.037 -0.029 0.000 0.774 41 A CB 0.116 19.123 19.000 0.012 0.000 1.015 41 A HN 2.425 nan 8.150 nan 0.000 0.498 42 G N 0.059 108.863 108.800 0.007 0.000 2.545 42 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.222 42 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.222 42 G C 0.706 175.605 174.900 -0.001 0.000 1.126 42 G CA 1.548 46.652 45.100 0.007 0.000 0.754 42 G HN 0.841 nan 8.290 nan 0.000 0.583 43 E N -0.217 119.982 120.200 -0.002 0.000 2.609 43 E HA 0.256 4.604 4.350 -0.003 0.000 0.208 43 E C 1.212 177.805 176.600 -0.012 0.000 1.013 43 E CA -0.031 56.367 56.400 -0.003 0.000 1.093 43 E CB 0.931 30.634 29.700 0.004 0.000 1.129 43 E HN 0.388 nan 8.360 nan 0.000 0.450 44 S N -0.988 114.696 115.700 -0.027 0.000 2.512 44 S HA 0.318 4.786 4.470 -0.003 0.000 0.216 44 S C 1.519 176.099 174.600 -0.033 0.000 1.006 44 S CA 0.046 58.225 58.200 -0.034 0.000 0.915 44 S CB 1.060 64.219 63.200 -0.068 0.000 0.824 44 S HN 0.379 nan 8.310 nan 0.000 0.497 45 G N 2.041 110.822 108.800 -0.033 0.000 2.273 45 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.162 45 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.162 45 G C 0.709 175.588 174.900 -0.035 0.000 1.006 45 G CA 0.022 45.105 45.100 -0.028 0.000 0.704 45 G HN 0.429 nan 8.290 nan 0.000 0.487 46 K N 0.952 121.324 120.400 -0.046 0.000 2.097 46 K HA 0.051 4.369 4.320 -0.003 0.000 0.205 46 K C 2.117 178.692 176.600 -0.043 0.000 1.050 46 K CA 1.594 57.850 56.287 -0.051 0.000 0.938 46 K CB -0.172 32.290 32.500 -0.063 0.000 0.718 46 K HN 0.260 nan 8.250 nan 0.000 0.442 47 S N 0.807 116.488 115.700 -0.032 0.000 2.603 47 S HA -0.003 4.465 4.470 -0.003 0.000 0.220 47 S C 1.575 176.151 174.600 -0.040 0.000 0.967 47 S CA 0.703 58.886 58.200 -0.028 0.000 0.920 47 S CB 0.052 63.245 63.200 -0.012 0.000 0.773 47 S HN 0.279 nan 8.310 nan 0.000 0.529 48 T N 2.631 117.154 114.554 -0.052 0.000 2.976 48 T HA 0.183 4.531 4.350 -0.003 0.000 0.257 48 T C 1.736 176.389 174.700 -0.078 0.000 1.051 48 T CA 0.432 62.491 62.100 -0.068 0.000 1.141 48 T CB -0.117 68.711 68.868 -0.066 0.000 0.881 48 T HN 0.300 nan 8.240 nan 0.000 0.461 49 I N 1.675 122.201 120.570 -0.073 0.000 2.286 49 I HA -0.124 4.044 4.170 -0.003 0.000 0.248 49 I C 2.493 178.529 176.117 -0.136 0.000 1.115 49 I CA 1.004 62.242 61.300 -0.103 0.000 1.392 49 I CB -1.380 36.576 38.000 -0.073 0.000 1.065 49 I HN 0.112 nan 8.210 nan 0.000 0.418 50 V N 1.907 121.760 119.914 -0.101 0.000 2.277 50 V HA -0.237 3.881 4.120 -0.003 0.000 0.253 50 V C 1.337 177.368 176.094 -0.104 0.000 1.067 50 V CA 1.771 64.011 62.300 -0.099 0.000 1.047 50 V CB -1.036 30.755 31.823 -0.054 0.000 0.649 50 V HN 0.518 nan 8.190 nan 0.000 0.447 51 K N 2.117 122.477 120.400 -0.066 0.000 2.183 51 K HA 0.475 4.793 4.320 -0.003 0.000 0.274 51 K C -0.835 175.687 176.600 -0.131 0.000 1.009 51 K CA -0.317 55.913 56.287 -0.095 0.000 0.888 51 K CB 1.390 33.893 32.500 0.005 0.000 1.078 51 K HN 0.524 nan 8.250 nan 0.000 0.459 52 Q N 4.112 123.788 119.800 -0.206 0.000 2.878 52 Q HA 0.299 4.636 4.340 -0.003 0.000 0.232 52 Q C -0.270 175.542 176.000 -0.314 0.000 0.893 52 Q CA -0.278 55.413 55.803 -0.187 0.000 0.742 52 Q CB 1.327 29.963 28.738 -0.169 0.000 1.354 52 Q HN 0.523 nan 8.270 nan 0.000 0.466 53 M N 0.358 119.731 119.600 -0.379 0.000 2.308 53 M HA 0.135 4.613 4.480 -0.003 0.000 0.269 53 M C 1.015 177.046 176.300 -0.448 0.000 1.040 53 M CA 0.468 55.420 55.300 -0.579 0.000 1.024 53 M CB 0.261 32.349 32.600 -0.853 0.000 1.465 53 M HN 0.392 nan 8.290 nan 0.000 0.517 54 K N 0.477 120.703 120.400 -0.289 0.000 2.262 54 K HA 0.173 4.491 4.320 -0.003 0.000 0.200 54 K C 1.789 178.266 176.600 -0.204 0.000 1.049 54 K CA 0.740 56.895 56.287 -0.221 0.000 0.979 54 K CB 0.478 32.849 32.500 -0.214 0.000 0.773 54 K HN 0.252 nan 8.250 nan 0.000 0.474 55 I N 1.043 121.500 120.570 -0.189 0.000 2.252 55 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 55 I C 2.196 178.196 176.117 -0.194 0.000 1.102 55 I CA 1.381 62.590 61.300 -0.152 0.000 1.385 55 I CB -0.005 37.921 38.000 -0.123 0.000 1.064 55 I HN 0.091 nan 8.210 nan 0.000 0.414 56 I N -0.715 119.667 120.570 -0.312 0.000 2.512 56 I HA -0.189 3.979 4.170 -0.003 0.000 0.247 56 I C 1.743 177.645 176.117 -0.358 0.000 1.094 56 I CA 1.061 62.119 61.300 -0.403 0.000 1.427 56 I CB -0.015 37.578 38.000 -0.679 0.000 1.149 56 I HN 0.151 nan 8.210 nan 0.000 0.438 57 H N 0.127 119.059 119.070 -0.231 0.000 2.551 57 H HA 0.203 4.757 4.556 -0.003 0.000 0.271 57 H C -0.681 174.607 175.328 -0.067 0.000 0.984 57 H CA -0.173 55.792 56.048 -0.138 0.000 1.164 57 H CB 0.345 30.007 29.762 -0.166 0.000 1.437 57 H HN 0.328 nan 8.280 nan 0.000 0.550 58 E N -0.824 119.365 120.200 -0.019 0.000 2.380 58 E HA 0.497 4.845 4.350 -0.003 0.000 0.281 58 E C -0.613 175.943 176.600 -0.074 0.000 0.999 58 E CA -0.730 55.656 56.400 -0.024 0.000 0.800 58 E CB 1.077 30.775 29.700 -0.003 0.000 1.228 58 E HN 0.047 nan 8.360 nan 0.000 0.436 59 A N 1.683 124.468 122.820 -0.058 0.000 2.208 59 A HA 0.100 4.418 4.320 -0.003 0.000 0.277 59 A C 1.208 178.726 177.584 -0.109 0.000 1.377 59 A CA 1.240 53.237 52.037 -0.067 0.000 0.758 59 A CB -2.272 16.704 19.000 -0.041 0.000 1.122 59 A HN 2.100 nan 8.150 nan 0.000 0.350 60 G N -0.140 108.595 108.800 -0.107 0.000 2.290 60 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.270 60 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.270 60 G C 0.077 174.967 174.900 -0.016 0.000 0.891 60 G CA 0.344 45.407 45.100 -0.062 0.000 1.321 60 G HN 1.694 nan 8.290 nan 0.000 0.425 61 Y N 0.140 120.409 120.300 -0.053 0.000 2.523 61 Y HA -0.084 4.464 4.550 -0.003 0.000 0.415 61 Y C 1.568 177.442 175.900 -0.043 0.000 1.141 61 Y CA 1.040 59.111 58.100 -0.048 0.000 1.596 61 Y CB -0.189 38.223 38.460 -0.080 0.000 1.095 61 Y HN 0.905 nan 8.280 nan 0.000 0.465 62 S N 1.434 117.191 115.700 0.095 0.000 2.671 62 S HA 0.303 4.771 4.470 -0.003 0.000 0.299 62 S C 0.350 174.974 174.600 0.040 0.000 1.116 62 S CA -0.967 57.257 58.200 0.040 0.000 0.912 62 S CB 1.948 65.155 63.200 0.012 0.000 1.130 62 S HN 0.703 nan 8.310 nan 0.000 0.501 63 E N -0.534 119.675 120.200 0.016 0.000 2.476 63 E HA 0.061 4.409 4.350 -0.003 0.000 0.191 63 E C 0.784 177.387 176.600 0.005 0.000 1.064 63 E CA 0.274 56.677 56.400 0.004 0.000 0.866 63 E CB 0.102 29.797 29.700 -0.009 0.000 0.952 63 E HN 0.744 nan 8.360 nan 0.000 0.492 64 E N -0.089 120.120 120.200 0.016 0.000 2.498 64 E HA 0.021 4.369 4.350 -0.003 0.000 0.203 64 E C 1.192 177.811 176.600 0.032 0.000 1.013 64 E CA 0.130 56.538 56.400 0.013 0.000 0.927 64 E CB 0.418 30.122 29.700 0.006 0.000 1.012 64 E HN 0.199 nan 8.360 nan 0.000 0.482 65 E N -0.729 119.509 120.200 0.064 0.000 2.122 65 E HA -0.028 4.320 4.350 -0.003 0.000 0.190 65 E C 0.990 177.689 176.600 0.165 0.000 0.977 65 E CA 0.692 57.166 56.400 0.122 0.000 0.820 65 E CB 0.084 29.886 29.700 0.170 0.000 0.770 65 E HN 0.257 nan 8.360 nan 0.000 0.462 66 C N 1.434 120.801 119.300 0.111 0.000 2.514 66 C HA 0.018 4.476 4.460 -0.003 0.000 0.289 66 C C 1.659 176.679 174.990 0.051 0.000 1.458 66 C CA 0.586 59.645 59.018 0.068 0.000 1.669 66 C CB -1.044 26.686 27.740 -0.015 0.000 1.613 66 C HN 0.258 nan 8.230 nan 0.000 0.594 67 K N -0.739 119.689 120.400 0.047 0.000 2.412 67 K HA 0.051 4.369 4.320 -0.003 0.000 0.202 67 K C 1.493 178.083 176.600 -0.016 0.000 1.102 67 K CA 0.025 56.304 56.287 -0.012 0.000 1.027 67 K CB 0.126 32.610 32.500 -0.027 0.000 0.931 67 K HN 0.352 nan 8.250 nan 0.000 0.557 68 Q N -0.173 119.621 119.800 -0.011 0.000 2.515 68 Q HA -0.054 4.284 4.340 -0.003 0.000 0.212 68 Q C 0.463 176.357 176.000 -0.177 0.000 0.970 68 Q CA 0.936 56.680 55.803 -0.099 0.000 0.941 68 Q CB -0.038 28.608 28.738 -0.155 0.000 0.998 68 Q HN 0.407 nan 8.270 nan 0.000 0.518 69 Y N -0.192 120.063 120.300 -0.074 0.000 2.458 69 Y HA 0.105 4.653 4.550 -0.003 0.000 0.256 69 Y C 2.092 177.915 175.900 -0.129 0.000 1.159 69 Y CA 0.094 58.141 58.100 -0.089 0.000 1.261 69 Y CB 0.535 38.938 38.460 -0.096 0.000 1.119 69 Y HN -0.008 nan 8.280 nan 0.000 0.524 70 K N 0.425 120.780 120.400 -0.076 0.000 2.243 70 K HA 0.068 4.386 4.320 -0.003 0.000 0.201 70 K C 1.596 177.978 176.600 -0.362 0.000 1.051 70 K CA 0.900 57.078 56.287 -0.182 0.000 0.970 70 K CB 0.052 32.447 32.500 -0.175 0.000 0.755 70 K HN 0.168 nan 8.250 nan 0.000 0.465 71 A N 0.655 123.347 122.820 -0.214 0.000 2.370 71 A HA 0.154 4.472 4.320 -0.003 0.000 0.238 71 A C 1.321 178.868 177.584 -0.063 0.000 1.289 71 A CA -0.081 51.876 52.037 -0.134 0.000 0.885 71 A CB 0.232 19.237 19.000 0.009 0.000 0.961 71 A HN 0.140 nan 8.150 nan 0.000 0.499 72 V N -1.197 118.673 119.914 -0.073 0.000 3.174 72 V HA -0.057 4.061 4.120 -0.003 0.000 0.254 72 V C 2.078 178.135 176.094 -0.061 0.000 1.120 72 V CA 1.306 63.593 62.300 -0.022 0.000 1.114 72 V CB 0.582 32.429 31.823 0.040 0.000 0.756 72 V HN 0.364 nan 8.190 nan 0.000 0.467 73 V N -1.372 118.456 119.914 -0.142 0.000 3.354 73 V HA -0.012 4.106 4.120 -0.003 0.000 0.258 73 V C 1.910 177.876 176.094 -0.213 0.000 1.159 73 V CA 1.047 63.193 62.300 -0.257 0.000 1.125 73 V CB -0.358 31.314 31.823 -0.251 0.000 0.774 73 V HN 0.493 nan 8.190 nan 0.000 0.464 74 Y N -0.242 119.966 120.300 -0.154 0.000 2.301 74 Y HA 0.066 4.614 4.550 -0.003 0.000 0.295 74 Y C 2.803 178.602 175.900 -0.167 0.000 1.126 74 Y CA 0.661 58.657 58.100 -0.173 0.000 1.154 74 Y CB -0.844 37.546 38.460 -0.118 0.000 1.075 74 Y HN 0.143 nan 8.280 nan 0.000 0.534 75 S N 0.429 116.155 115.700 0.042 0.000 2.368 75 S HA -0.277 4.191 4.470 -0.003 0.000 0.226 75 S C 1.871 176.449 174.600 -0.036 0.000 1.044 75 S CA 2.042 60.239 58.200 -0.005 0.000 1.062 75 S CB -0.524 62.681 63.200 0.007 0.000 0.931 75 S HN 0.585 nan 8.310 nan 0.000 0.440 76 N N -0.661 118.005 118.700 -0.057 0.000 2.244 76 N HA -0.070 4.668 4.740 -0.003 0.000 0.183 76 N C 1.605 177.085 175.510 -0.050 0.000 1.016 76 N CA 1.435 54.465 53.050 -0.034 0.000 0.866 76 N CB -0.115 38.361 38.487 -0.019 0.000 0.980 76 N HN 0.389 nan 8.380 nan 0.000 0.430 77 T N 1.825 116.307 114.554 -0.119 0.000 2.674 77 T HA -0.103 4.245 4.350 -0.003 0.000 0.265 77 T C 1.986 176.609 174.700 -0.128 0.000 1.039 77 T CA 0.804 62.825 62.100 -0.131 0.000 1.150 77 T CB -0.294 68.467 68.868 -0.178 0.000 0.864 77 T HN 0.182 nan 8.240 nan 0.000 0.427 78 I N 1.133 121.626 120.570 -0.129 0.000 2.091 78 I HA -0.373 3.795 4.170 -0.003 0.000 0.240 78 I C 2.898 178.969 176.117 -0.078 0.000 1.046 78 I CA 1.844 63.074 61.300 -0.116 0.000 1.306 78 I CB -0.606 37.324 38.000 -0.116 0.000 1.018 78 I HN 0.338 nan 8.210 nan 0.000 0.404 79 Q N 0.473 120.248 119.800 -0.042 0.000 2.096 79 Q HA -0.252 4.086 4.340 -0.003 0.000 0.208 79 Q C 2.371 178.366 176.000 -0.008 0.000 0.993 79 Q CA 2.699 58.495 55.803 -0.012 0.000 0.862 79 Q CB -0.004 28.741 28.738 0.011 0.000 0.915 79 Q HN 0.491 nan 8.270 nan 0.000 0.416 80 S N 0.286 115.975 115.700 -0.019 0.000 2.356 80 S HA -0.155 4.313 4.470 -0.003 0.000 0.223 80 S C 1.803 176.384 174.600 -0.031 0.000 1.032 80 S CA 1.131 59.325 58.200 -0.011 0.000 1.005 80 S CB -0.290 62.888 63.200 -0.038 0.000 0.867 80 S HN 0.364 nan 8.310 nan 0.000 0.449 81 I N 1.644 122.165 120.570 -0.082 0.000 2.127 81 I HA -0.173 3.995 4.170 -0.003 0.000 0.241 81 I C 1.879 177.971 176.117 -0.042 0.000 1.075 81 I CA 1.304 62.562 61.300 -0.070 0.000 1.334 81 I CB -0.171 37.764 38.000 -0.107 0.000 1.040 81 I HN 0.202 nan 8.210 nan 0.000 0.405 82 I N 0.197 120.726 120.570 -0.068 0.000 2.908 82 I HA -0.283 3.885 4.170 -0.003 0.000 0.271 82 I C 1.891 178.016 176.117 0.012 0.000 1.275 82 I CA 1.161 62.420 61.300 -0.068 0.000 1.446 82 I CB -0.218 37.734 38.000 -0.080 0.000 1.092 82 I HN 0.367 nan 8.210 nan 0.000 0.482 83 A N -0.675 122.162 122.820 0.028 0.000 2.211 83 A HA 0.245 4.563 4.320 -0.003 0.000 0.208 83 A C 1.937 179.531 177.584 0.017 0.000 1.250 83 A CA -0.204 51.860 52.037 0.044 0.000 0.935 83 A CB -0.040 19.007 19.000 0.078 0.000 0.982 83 A HN 0.260 nan 8.150 nan 0.000 0.490 84 I N 0.066 120.670 120.570 0.057 0.000 2.142 84 I HA -0.224 3.944 4.170 -0.003 0.000 0.240 84 I C 2.045 178.159 176.117 -0.006 0.000 1.078 84 I CA 0.987 62.309 61.300 0.037 0.000 1.343 84 I CB -0.589 37.494 38.000 0.138 0.000 1.046 84 I HN 0.173 nan 8.210 nan 0.000 0.405 85 I N 1.064 121.664 120.570 0.051 0.000 2.109 85 I HA -0.385 3.783 4.170 -0.003 0.000 0.233 85 I C 2.573 178.710 176.117 0.034 0.000 1.005 85 I CA 1.665 63.008 61.300 0.072 0.000 1.294 85 I CB -1.022 37.058 38.000 0.133 0.000 1.005 85 I HN 0.179 nan 8.210 nan 0.000 0.392 86 R N -0.016 120.514 120.500 0.050 0.000 2.388 86 R HA -0.159 4.179 4.340 -0.003 0.000 0.233 86 R C 1.560 177.818 176.300 -0.070 0.000 1.156 86 R CA 1.146 57.255 56.100 0.015 0.000 1.036 86 R CB -0.173 30.141 30.300 0.023 0.000 0.847 86 R HN 0.514 nan 8.270 nan 0.000 0.483 87 A N -1.135 121.589 122.820 -0.160 0.000 2.390 87 A HA 0.138 4.456 4.320 -0.003 0.000 0.232 87 A C 1.596 179.069 177.584 -0.185 0.000 1.233 87 A CA -0.310 51.559 52.037 -0.280 0.000 0.907 87 A CB 0.183 18.814 19.000 -0.616 0.000 0.967 87 A HN 0.238 nan 8.150 nan 0.000 0.512 88 M N -0.647 118.877 119.600 -0.126 0.000 2.349 88 M HA 0.025 4.503 4.480 -0.003 0.000 0.266 88 M C 1.789 178.033 176.300 -0.093 0.000 1.076 88 M CA 1.288 56.522 55.300 -0.110 0.000 1.126 88 M CB 0.207 32.724 32.600 -0.138 0.000 1.392 88 M HN 0.481 nan 8.290 nan 0.000 0.440 89 G N -1.041 107.715 108.800 -0.073 0.000 3.141 89 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.218 89 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.218 89 G C 1.020 175.894 174.900 -0.043 0.000 1.170 89 G CA -0.174 44.894 45.100 -0.053 0.000 0.769 89 G HN 0.311 nan 8.290 nan 0.000 0.546 90 R N -0.332 120.139 120.500 -0.048 0.000 2.659 90 R HA 0.552 4.890 4.340 -0.003 0.000 0.418 90 R C 0.556 176.842 176.300 -0.024 0.000 1.076 90 R CA -0.021 56.060 56.100 -0.033 0.000 1.093 90 R CB 0.010 30.287 30.300 -0.038 0.000 1.400 90 R HN 0.240 nan 8.270 nan 0.000 0.583 91 L N -1.071 120.137 121.223 -0.026 0.000 4.831 91 L HA 0.158 4.496 4.340 -0.003 0.000 0.493 91 L C -0.998 175.862 176.870 -0.017 0.000 0.843 91 L CA -0.088 54.745 54.840 -0.012 0.000 2.008 91 L CB 0.566 42.621 42.059 -0.007 0.000 2.083 91 L HN 0.133 nan 8.230 nan 0.000 0.609 92 K N 1.634 122.013 120.400 -0.035 0.000 3.998 92 K HA 0.072 4.390 4.320 -0.003 0.000 0.883 92 K C -1.248 175.322 176.600 -0.050 0.000 1.208 92 K CA 0.352 56.615 56.287 -0.040 0.000 1.362 92 K CB -0.712 31.774 32.500 -0.024 0.000 2.730 92 K HN 0.211 nan 8.250 nan 0.000 0.258 93 I N 1.562 122.082 120.570 -0.084 0.000 2.775 93 I HA 0.335 4.503 4.170 -0.003 0.000 0.295 93 I C -0.338 175.681 176.117 -0.162 0.000 1.287 93 I CA -0.954 60.290 61.300 -0.093 0.000 1.029 93 I CB 2.459 40.405 38.000 -0.090 0.000 1.282 93 I HN 0.366 nan 8.210 nan 0.000 0.426 94 D N 3.312 123.628 120.400 -0.139 0.000 2.621 94 D HA 0.606 5.244 4.640 -0.003 0.000 0.255 94 D C -0.783 175.410 176.300 -0.178 0.000 1.122 94 D CA -0.522 53.363 54.000 -0.192 0.000 1.096 94 D CB 1.110 41.883 40.800 -0.045 0.000 1.282 94 D HN 0.091 nan 8.370 nan 0.000 0.619 95 F N -0.374 119.584 119.950 0.014 0.000 2.368 95 F HA 0.406 4.931 4.527 -0.003 0.000 0.308 95 F C 1.919 177.725 175.800 0.009 0.000 1.198 95 F CA -0.308 57.701 58.000 0.014 0.000 1.130 95 F CB 0.731 39.740 39.000 0.016 0.000 1.300 95 F HN 0.486 nan 8.300 nan 0.000 0.537 96 G N -0.696 108.233 108.800 0.216 0.000 2.572 96 G HA2 0.007 3.965 3.960 -0.003 0.000 0.216 96 G HA3 0.007 3.965 3.960 -0.003 0.000 0.216 96 G C -0.493 174.457 174.900 0.083 0.000 1.133 96 G CA 0.704 45.865 45.100 0.101 0.000 0.791 96 G HN 0.537 nan 8.290 nan 0.000 0.538 97 D N -2.210 118.251 120.400 0.103 0.000 2.205 97 D HA 0.259 4.897 4.640 -0.003 0.000 0.168 97 D C 0.252 176.582 176.300 0.049 0.000 1.167 97 D CA 0.269 54.301 54.000 0.053 0.000 0.834 97 D CB 0.243 41.062 40.800 0.032 0.000 2.599 97 D HN 0.024 nan 8.370 nan 0.000 0.497 98 S N 1.271 116.991 115.700 0.034 0.000 2.572 98 S HA 0.446 4.914 4.470 -0.003 0.000 0.228 98 S C 1.546 176.123 174.600 -0.038 0.000 0.963 98 S CA 0.634 58.853 58.200 0.032 0.000 0.939 98 S CB 0.293 63.528 63.200 0.059 0.000 0.804 98 S HN 0.533 nan 8.310 nan 0.000 0.480 99 A N 1.804 124.597 122.820 -0.045 0.000 2.194 99 A HA -0.122 4.196 4.320 -0.003 0.000 0.220 99 A C 2.255 179.764 177.584 -0.124 0.000 1.162 99 A CA 1.214 53.210 52.037 -0.067 0.000 0.674 99 A CB -0.258 18.714 19.000 -0.047 0.000 0.789 99 A HN 0.593 nan 8.150 nan 0.000 0.470 100 R N -1.028 119.331 120.500 -0.236 0.000 2.189 100 R HA 0.238 4.576 4.340 -0.003 0.000 0.203 100 R C 2.196 178.200 176.300 -0.494 0.000 1.012 100 R CA 0.886 56.753 56.100 -0.388 0.000 1.015 100 R CB -0.799 29.127 30.300 -0.623 0.000 0.938 100 R HN 0.377 nan 8.270 nan 0.000 0.472 101 A N 2.245 124.752 122.820 -0.522 0.000 2.117 101 A HA -0.238 4.080 4.320 -0.003 0.000 0.224 101 A C 1.243 178.751 177.584 -0.128 0.000 1.167 101 A CA 2.134 54.017 52.037 -0.257 0.000 0.664 101 A CB -0.394 18.555 19.000 -0.086 0.000 0.811 101 A HN 0.198 nan 8.150 nan 0.000 0.470 102 D N -1.183 119.144 120.400 -0.122 0.000 2.327 102 D HA 0.003 4.641 4.640 -0.003 0.000 0.205 102 D C 1.093 177.362 176.300 -0.052 0.000 0.989 102 D CA 0.539 54.506 54.000 -0.056 0.000 0.873 102 D CB -0.145 40.628 40.800 -0.045 0.000 0.955 102 D HN 0.344 nan 8.370 nan 0.000 0.515 103 D N 0.428 120.772 120.400 -0.094 0.000 2.213 103 D HA 0.054 4.692 4.640 -0.003 0.000 0.205 103 D C 2.042 178.320 176.300 -0.037 0.000 0.961 103 D CA 0.484 54.444 54.000 -0.067 0.000 0.853 103 D CB 0.118 40.863 40.800 -0.091 0.000 0.967 103 D HN 0.023 nan 8.370 nan 0.000 0.496 104 A N 1.040 123.842 122.820 -0.030 0.000 1.971 104 A HA -0.248 4.070 4.320 -0.003 0.000 0.222 104 A C 2.180 179.860 177.584 0.159 0.000 1.182 104 A CA 1.478 53.562 52.037 0.079 0.000 0.649 104 A CB -0.498 18.581 19.000 0.132 0.000 0.818 104 A HN 0.098 nan 8.150 nan 0.000 0.458 105 R N -1.273 119.297 120.500 0.117 0.000 2.193 105 R HA -0.063 4.275 4.340 -0.003 0.000 0.213 105 R C 2.039 178.426 176.300 0.144 0.000 1.055 105 R CA 1.419 57.614 56.100 0.159 0.000 0.995 105 R CB -0.087 30.258 30.300 0.076 0.000 0.893 105 R HN 0.579 nan 8.270 nan 0.000 0.459 106 Q N 0.521 120.365 119.800 0.073 0.000 2.432 106 Q HA -0.028 4.310 4.340 -0.003 0.000 0.205 106 Q C 1.681 177.694 176.000 0.021 0.000 0.945 106 Q CA 0.469 56.298 55.803 0.044 0.000 0.924 106 Q CB -0.008 28.737 28.738 0.012 0.000 1.016 106 Q HN 0.289 nan 8.270 nan 0.000 0.503 107 L N -0.820 120.396 121.223 -0.012 0.000 2.072 107 L HA 0.072 4.410 4.340 -0.003 0.000 0.205 107 L C 1.224 177.990 176.870 -0.173 0.000 1.079 107 L CA 1.513 56.268 54.840 -0.141 0.000 0.752 107 L CB -0.333 41.569 42.059 -0.261 0.000 0.906 107 L HN 0.196 nan 8.230 nan 0.000 0.436 108 F N -1.705 118.254 119.950 0.014 0.000 2.722 108 F HA -0.033 4.492 4.527 -0.003 0.000 0.298 108 F C 1.955 177.766 175.800 0.019 0.000 1.175 108 F CA 0.486 58.497 58.000 0.018 0.000 1.462 108 F CB -0.277 38.733 39.000 0.017 0.000 1.111 108 F HN -0.054 nan 8.300 nan 0.000 0.592 109 V N -1.016 118.979 119.914 0.135 0.000 3.473 109 V HA 0.073 4.191 4.120 -0.003 0.000 0.253 109 V C 1.659 177.794 176.094 0.068 0.000 1.340 109 V CA 0.473 62.833 62.300 0.100 0.000 1.103 109 V CB 0.526 32.395 31.823 0.078 0.000 0.881 109 V HN 0.220 nan 8.190 nan 0.000 0.451 110 L N -0.068 121.191 121.223 0.060 0.000 2.375 110 L HA 0.176 4.514 4.340 -0.003 0.000 0.215 110 L C 2.332 179.273 176.870 0.117 0.000 1.108 110 L CA 1.228 56.114 54.840 0.076 0.000 0.830 110 L CB -0.316 41.790 42.059 0.079 0.000 0.959 110 L HN 0.353 nan 8.230 nan 0.000 0.457 111 A N -0.155 122.718 122.820 0.089 0.000 2.115 111 A HA 0.168 4.486 4.320 -0.003 0.000 0.211 111 A C 2.067 179.701 177.584 0.083 0.000 1.169 111 A CA 0.706 52.803 52.037 0.099 0.000 0.787 111 A CB -0.501 18.517 19.000 0.030 0.000 0.858 111 A HN 0.326 nan 8.150 nan 0.000 0.474 112 G N -1.039 107.810 108.800 0.082 0.000 3.028 112 G HA2 0.320 4.278 3.960 -0.003 0.000 0.205 112 G HA3 0.320 4.278 3.960 -0.003 0.000 0.205 112 G C 0.611 175.536 174.900 0.042 0.000 1.182 112 G CA 0.915 46.058 45.100 0.072 0.000 0.860 112 G HN 1.097 nan 8.290 nan 0.000 0.507 113 A N -1.473 121.364 122.820 0.028 0.000 2.474 113 A HA 0.729 5.047 4.320 -0.003 0.000 0.249 113 A C 0.453 178.016 177.584 -0.035 0.000 0.891 113 A CA 0.499 52.535 52.037 -0.002 0.000 1.135 113 A CB 0.006 19.003 19.000 -0.005 0.000 1.191 113 A HN 0.859 nan 8.150 nan 0.000 0.471 114 A N 0.151 122.957 122.820 -0.022 0.000 2.330 114 A HA 0.656 4.974 4.320 -0.003 0.000 0.327 114 A C 0.010 177.582 177.584 -0.020 0.000 1.155 114 A CA -0.461 51.528 52.037 -0.080 0.000 0.803 114 A CB 0.366 19.315 19.000 -0.085 0.000 1.208 114 A HN 0.120 nan 8.150 nan 0.000 0.477 115 E N 2.319 122.495 120.200 -0.040 0.000 3.751 115 E HA -0.064 4.284 4.350 -0.003 0.000 0.256 115 E C 0.359 176.974 176.600 0.024 0.000 1.062 115 E CA 1.707 58.097 56.400 -0.018 0.000 1.049 115 E CB -1.302 28.390 29.700 -0.013 0.000 0.990 115 E HN 0.760 nan 8.360 nan 0.000 0.416 116 E N -1.333 118.929 120.200 0.103 0.000 2.529 116 E HA -0.148 4.200 4.350 -0.003 0.000 0.283 116 E C 0.088 176.785 176.600 0.162 0.000 1.022 116 E CA 0.236 56.711 56.400 0.124 0.000 0.834 116 E CB -2.066 27.683 29.700 0.083 0.000 1.371 116 E HN 0.585 nan 8.360 nan 0.000 0.399 117 G N 0.533 109.482 108.800 0.248 0.000 2.768 117 G HA2 0.257 4.215 3.960 -0.003 0.000 0.666 117 G HA3 0.257 4.215 3.960 -0.003 0.000 0.666 117 G C -0.499 174.597 174.900 0.326 0.000 1.162 117 G CA -0.346 44.869 45.100 0.192 0.000 1.226 117 G HN 1.043 nan 8.290 nan 0.000 0.535 118 F N 0.950 120.876 119.950 -0.039 0.000 2.629 118 F HA 0.969 5.493 4.527 -0.003 0.000 0.316 118 F C -0.693 174.782 175.800 -0.541 0.000 1.081 118 F CA -2.211 55.675 58.000 -0.190 0.000 0.954 118 F CB 1.665 40.609 39.000 -0.092 0.000 1.337 118 F HN 0.343 nan 8.300 nan 0.000 0.474 119 M N 1.862 121.081 119.600 -0.636 0.000 2.518 119 M HA 0.625 5.103 4.480 -0.003 0.000 0.300 119 M C -0.810 175.387 176.300 -0.172 0.000 1.175 119 M CA -0.311 54.662 55.300 -0.546 0.000 0.890 119 M CB 2.451 34.712 32.600 -0.566 0.000 1.710 119 M HN 1.044 nan 8.290 nan 0.000 0.453 120 T N -1.440 113.049 114.554 -0.107 0.000 2.841 120 T HA 0.744 5.092 4.350 -0.003 0.000 0.296 120 T C 0.802 175.467 174.700 -0.059 0.000 1.166 120 T CA -0.201 61.879 62.100 -0.033 0.000 1.007 120 T CB 1.315 70.199 68.868 0.027 0.000 1.253 120 T HN 0.621 nan 8.240 nan 0.000 0.511 121 A N 0.599 123.397 122.820 -0.038 0.000 1.927 121 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 121 A C 2.007 179.571 177.584 -0.033 0.000 1.185 121 A CA 2.311 54.326 52.037 -0.036 0.000 0.639 121 A CB -1.346 17.639 19.000 -0.026 0.000 0.820 121 A HN 0.962 nan 8.150 nan 0.000 0.451 122 E N -1.456 118.731 120.200 -0.020 0.000 2.233 122 E HA -0.234 4.114 4.350 -0.003 0.000 0.199 122 E C 1.755 178.331 176.600 -0.041 0.000 1.004 122 E CA 1.473 57.860 56.400 -0.022 0.000 0.819 122 E CB -0.173 29.523 29.700 -0.006 0.000 0.738 122 E HN 0.592 nan 8.360 nan 0.000 0.478 123 L N -0.487 120.696 121.223 -0.067 0.000 2.435 123 L HA 0.236 4.574 4.340 -0.003 0.000 0.195 123 L C 2.099 178.898 176.870 -0.119 0.000 1.072 123 L CA 1.287 56.065 54.840 -0.103 0.000 0.833 123 L CB -0.500 41.462 42.059 -0.162 0.000 1.081 123 L HN -0.059 nan 8.230 nan 0.000 0.485 124 A N -0.121 122.623 122.820 -0.127 0.000 1.997 124 A HA -0.155 4.163 4.320 -0.003 0.000 0.221 124 A C 2.165 179.703 177.584 -0.078 0.000 1.172 124 A CA 1.944 53.912 52.037 -0.114 0.000 0.645 124 A CB -1.515 17.420 19.000 -0.108 0.000 0.813 124 A HN 0.560 nan 8.150 nan 0.000 0.454 125 G N -1.211 107.553 108.800 -0.059 0.000 2.395 125 G HA2 0.003 3.961 3.960 -0.003 0.000 0.214 125 G HA3 0.003 3.961 3.960 -0.003 0.000 0.214 125 G C 1.472 176.350 174.900 -0.036 0.000 1.177 125 G CA 0.837 45.913 45.100 -0.040 0.000 0.794 125 G HN 0.282 nan 8.290 nan 0.000 0.532 126 V N 1.001 120.890 119.914 -0.042 0.000 2.439 126 V HA -0.188 3.930 4.120 -0.003 0.000 0.253 126 V C 2.636 178.710 176.094 -0.034 0.000 1.074 126 V CA 1.693 63.969 62.300 -0.040 0.000 1.076 126 V CB -0.204 31.591 31.823 -0.047 0.000 0.664 126 V HN 0.424 nan 8.190 nan 0.000 0.461 127 I N -0.954 119.589 120.570 -0.045 0.000 3.427 127 I HA -0.062 4.106 4.170 -0.003 0.000 0.288 127 I C 2.259 178.378 176.117 0.003 0.000 1.249 127 I CA 0.843 62.117 61.300 -0.042 0.000 1.421 127 I CB -0.096 37.848 38.000 -0.094 0.000 1.086 127 I HN 0.265 nan 8.210 nan 0.000 0.448 128 K N 1.520 121.928 120.400 0.012 0.000 2.352 128 K HA 0.036 4.354 4.320 -0.003 0.000 0.194 128 K C 1.995 178.641 176.600 0.077 0.000 1.038 128 K CA 0.232 56.559 56.287 0.066 0.000 1.023 128 K CB 0.244 32.762 32.500 0.030 0.000 0.840 128 K HN 0.189 nan 8.250 nan 0.000 0.519 129 R N 0.534 121.056 120.500 0.037 0.000 2.119 129 R HA 0.052 4.390 4.340 -0.003 0.000 0.222 129 R C 2.067 178.395 176.300 0.046 0.000 1.088 129 R CA 0.792 56.910 56.100 0.029 0.000 0.984 129 R CB -0.605 29.694 30.300 -0.002 0.000 0.884 129 R HN 0.086 nan 8.270 nan 0.000 0.447 130 L N 0.483 121.739 121.223 0.056 0.000 2.263 130 L HA -0.151 4.187 4.340 -0.003 0.000 0.216 130 L C 2.071 179.048 176.870 0.178 0.000 1.111 130 L CA 1.111 56.011 54.840 0.101 0.000 0.773 130 L CB -0.413 41.698 42.059 0.087 0.000 0.906 130 L HN 0.485 nan 8.230 nan 0.000 0.439 131 W N 1.086 122.373 121.300 -0.021 0.000 3.177 131 W HA 0.032 4.690 4.660 -0.003 0.000 0.309 131 W C 1.329 177.836 176.519 -0.021 0.000 1.224 131 W CA -0.114 57.210 57.345 -0.035 0.000 1.718 131 W CB 0.391 29.811 29.460 -0.066 0.000 1.078 131 W HN 0.094 nan 8.180 nan 0.000 0.618 132 K N 0.559 120.920 120.400 -0.064 0.000 2.379 132 K HA 0.021 4.339 4.320 -0.003 0.000 0.194 132 K C 0.212 176.776 176.600 -0.060 0.000 1.031 132 K CA -0.084 56.129 56.287 -0.123 0.000 1.037 132 K CB -0.139 32.311 32.500 -0.084 0.000 0.824 132 K HN -0.189 nan 8.250 nan 0.000 0.516 133 D N 1.689 122.092 120.400 0.006 0.000 2.703 133 D HA -0.109 4.529 4.640 -0.003 0.000 0.225 133 D C 1.048 177.352 176.300 0.005 0.000 1.119 133 D CA 0.386 54.408 54.000 0.037 0.000 0.845 133 D CB 0.800 41.678 40.800 0.129 0.000 1.182 133 D HN 0.222 nan 8.370 nan 0.000 0.493 134 S N 1.588 117.294 115.700 0.010 0.000 2.470 134 S HA 0.040 4.508 4.470 -0.003 0.000 0.225 134 S C 1.664 176.265 174.600 0.002 0.000 1.006 134 S CA 0.494 58.687 58.200 -0.012 0.000 0.934 134 S CB 0.408 63.607 63.200 -0.002 0.000 0.778 134 S HN 0.495 nan 8.310 nan 0.000 0.517 135 G N 0.992 109.807 108.800 0.026 0.000 3.192 135 G HA2 0.417 4.375 3.960 -0.003 0.000 0.239 135 G HA3 0.417 4.375 3.960 -0.003 0.000 0.239 135 G C 0.080 174.991 174.900 0.018 0.000 1.084 135 G CA -0.023 45.085 45.100 0.014 0.000 0.784 135 G HN 0.428 nan 8.290 nan 0.000 0.540 136 V N 0.748 120.694 119.914 0.053 0.000 2.530 136 V HA 0.184 4.302 4.120 -0.003 0.000 0.282 136 V C 1.054 177.130 176.094 -0.029 0.000 1.048 136 V CA -0.606 61.717 62.300 0.039 0.000 0.997 136 V CB 1.625 33.487 31.823 0.066 0.000 0.987 136 V HN 0.103 nan 8.190 nan 0.000 0.477 137 Q N 3.366 123.137 119.800 -0.050 0.000 2.297 137 Q HA -0.031 4.307 4.340 -0.003 0.000 0.204 137 Q C 2.195 178.281 176.000 0.144 0.000 0.962 137 Q CA 1.355 57.167 55.803 0.014 0.000 0.879 137 Q CB -0.371 28.409 28.738 0.071 0.000 0.947 137 Q HN 0.968 nan 8.270 nan 0.000 0.462 138 A N 0.191 123.057 122.820 0.076 0.000 2.178 138 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 138 A C 2.262 179.906 177.584 0.100 0.000 1.157 138 A CA 1.066 53.143 52.037 0.066 0.000 0.689 138 A CB -0.839 18.180 19.000 0.032 0.000 0.787 138 A HN 0.477 nan 8.150 nan 0.000 0.465 139 C N -1.783 117.600 119.300 0.138 0.000 2.539 139 C HA 0.145 4.603 4.460 -0.003 0.000 0.268 139 C C 2.103 177.267 174.990 0.290 0.000 1.395 139 C CA 0.743 59.860 59.018 0.164 0.000 1.757 139 C CB -1.611 26.198 27.740 0.115 0.000 1.851 139 C HN 0.661 nan 8.230 nan 0.000 0.545 140 F N 1.930 121.960 119.950 0.133 0.000 2.262 140 F HA 0.244 4.769 4.527 -0.003 0.000 0.292 140 F C 1.924 177.784 175.800 0.099 0.000 1.081 140 F CA 1.332 59.429 58.000 0.163 0.000 1.355 140 F CB -0.739 38.353 39.000 0.154 0.000 1.069 140 F HN 0.141 nan 8.300 nan 0.000 0.506 141 N N 0.697 119.315 118.700 -0.136 0.000 2.449 141 N HA -0.001 4.737 4.740 -0.003 0.000 0.191 141 N C 0.597 175.990 175.510 -0.195 0.000 1.161 141 N CA 0.288 53.131 53.050 -0.345 0.000 0.863 141 N CB -0.139 38.251 38.487 -0.161 0.000 0.980 141 N HN 0.299 nan 8.380 nan 0.000 0.458 142 R N 0.495 120.947 120.500 -0.079 0.000 2.791 142 R HA 0.151 4.489 4.340 -0.003 0.000 0.357 142 R C 0.578 176.828 176.300 -0.083 0.000 1.173 142 R CA -0.089 55.981 56.100 -0.050 0.000 1.060 142 R CB 0.120 30.442 30.300 0.037 0.000 1.406 142 R HN 0.046 nan 8.270 nan 0.000 0.580 143 S N 0.089 115.656 115.700 -0.222 0.000 2.803 143 S HA -0.086 4.382 4.470 -0.003 0.000 0.226 143 S C 1.341 175.632 174.600 -0.515 0.000 0.962 143 S CA 0.101 58.005 58.200 -0.493 0.000 0.968 143 S CB -0.207 62.786 63.200 -0.345 0.000 0.786 143 S HN 0.496 nan 8.310 nan 0.000 0.527 144 R N 0.717 121.036 120.500 -0.301 0.000 2.437 144 R HA 0.269 4.607 4.340 -0.003 0.000 0.257 144 R C 0.841 177.045 176.300 -0.160 0.000 0.927 144 R CA 0.019 55.984 56.100 -0.226 0.000 1.078 144 R CB -0.280 29.914 30.300 -0.176 0.000 1.161 144 R HN 0.414 nan 8.270 nan 0.000 0.529 145 E N 0.667 120.793 120.200 -0.123 0.000 2.358 145 E HA -0.041 4.307 4.350 -0.003 0.000 0.195 145 E C -0.077 176.594 176.600 0.118 0.000 1.010 145 E CA 0.807 57.214 56.400 0.011 0.000 0.856 145 E CB -0.155 29.594 29.700 0.083 0.000 0.795 145 E HN 0.538 nan 8.360 nan 0.000 0.504 146 Y N -0.553 119.757 120.300 0.016 0.000 3.123 146 Y HA 0.427 4.975 4.550 -0.003 0.000 0.305 146 Y C -0.549 175.368 175.900 0.028 0.000 1.560 146 Y CA -1.557 56.558 58.100 0.025 0.000 1.048 146 Y CB 0.407 38.888 38.460 0.035 0.000 1.380 146 Y HN -0.339 nan 8.280 nan 0.000 0.618 147 Q N 1.818 121.751 119.800 0.222 0.000 2.325 147 Q HA 0.573 4.911 4.340 -0.003 0.000 0.262 147 Q C -1.759 174.323 176.000 0.137 0.000 0.968 147 Q CA -0.677 55.196 55.803 0.116 0.000 0.877 147 Q CB 2.471 31.276 28.738 0.111 0.000 1.253 147 Q HN 0.682 nan 8.270 nan 0.000 0.448 148 L N 2.286 123.549 121.223 0.066 0.000 2.422 148 L HA 0.462 4.800 4.340 -0.003 0.000 0.264 148 L C -1.223 175.690 176.870 0.071 0.000 0.984 148 L CA -0.501 54.401 54.840 0.103 0.000 0.819 148 L CB 2.208 44.352 42.059 0.142 0.000 1.330 148 L HN 0.422 nan 8.230 nan 0.000 0.410 149 N N 1.908 120.652 118.700 0.074 0.000 2.441 149 N HA 0.076 4.814 4.740 -0.003 0.000 0.251 149 N C 0.055 175.597 175.510 0.053 0.000 1.242 149 N CA 0.007 53.091 53.050 0.057 0.000 0.898 149 N CB 0.431 38.956 38.487 0.064 0.000 1.100 149 N HN 0.561 nan 8.380 nan 0.000 0.443 150 D N -0.372 120.048 120.400 0.033 0.000 2.371 150 D HA -0.035 4.603 4.640 -0.003 0.000 0.221 150 D C 0.193 176.503 176.300 0.017 0.000 0.986 150 D CA 0.881 54.899 54.000 0.030 0.000 0.899 150 D CB 0.016 40.822 40.800 0.009 0.000 0.902 150 D HN 0.302 nan 8.370 nan 0.000 0.530 151 S N -0.162 115.538 115.700 -0.000 0.000 2.622 151 S HA 0.255 4.723 4.470 -0.003 0.000 0.236 151 S C 1.621 176.217 174.600 -0.007 0.000 0.956 151 S CA -0.118 58.047 58.200 -0.058 0.000 0.971 151 S CB 0.591 63.715 63.200 -0.127 0.000 0.782 151 S HN 0.262 nan 8.310 nan 0.000 0.468 152 A N 1.188 124.028 122.820 0.033 0.000 1.970 152 A HA 0.293 4.611 4.320 -0.003 0.000 0.216 152 A C 2.124 179.665 177.584 -0.071 0.000 1.170 152 A CA 1.171 53.203 52.037 -0.009 0.000 0.645 152 A CB -0.488 18.509 19.000 -0.004 0.000 0.816 152 A HN 0.526 nan 8.150 nan 0.000 0.447 153 A N -1.981 120.854 122.820 0.026 0.000 2.169 153 A HA 0.118 4.436 4.320 -0.003 0.000 0.212 153 A C 1.843 179.451 177.584 0.040 0.000 1.153 153 A CA 0.969 53.025 52.037 0.031 0.000 0.756 153 A CB -0.639 18.477 19.000 0.194 0.000 0.813 153 A HN 0.667 nan 8.150 nan 0.000 0.471 154 Y N -1.127 119.100 120.300 -0.123 0.000 2.293 154 Y HA -0.182 4.366 4.550 -0.003 0.000 0.291 154 Y C 1.651 177.487 175.900 -0.105 0.000 1.137 154 Y CA 1.816 59.826 58.100 -0.151 0.000 1.202 154 Y CB -0.108 38.158 38.460 -0.323 0.000 0.990 154 Y HN 0.359 nan 8.280 nan 0.000 0.537 155 Y N -1.263 119.015 120.300 -0.037 0.000 2.509 155 Y HA 0.133 4.681 4.550 -0.003 0.000 0.270 155 Y C 1.861 177.616 175.900 -0.242 0.000 1.103 155 Y CA 0.286 58.316 58.100 -0.116 0.000 1.278 155 Y CB 0.011 38.453 38.460 -0.030 0.000 1.087 155 Y HN 0.124 nan 8.280 nan 0.000 0.542 156 L N -0.738 120.336 121.223 -0.249 0.000 2.286 156 L HA -0.036 4.302 4.340 -0.003 0.000 0.203 156 L C 1.496 178.170 176.870 -0.327 0.000 1.068 156 L CA 0.351 54.884 54.840 -0.511 0.000 0.811 156 L CB -0.156 41.177 42.059 -1.209 0.000 0.989 156 L HN -0.005 nan 8.230 nan 0.000 0.467 157 N N 0.272 118.911 118.700 -0.101 0.000 2.586 157 N HA -0.199 4.539 4.740 -0.003 0.000 0.191 157 N C 0.114 175.628 175.510 0.007 0.000 1.085 157 N CA 1.169 54.293 53.050 0.123 0.000 0.921 157 N CB -0.246 38.346 38.487 0.175 0.000 0.954 157 N HN 0.341 nan 8.380 nan 0.000 0.448 158 D N -0.728 119.625 120.400 -0.078 0.000 2.940 158 D HA 0.129 4.767 4.640 -0.003 0.000 0.366 158 D C 0.763 176.999 176.300 -0.106 0.000 1.446 158 D CA -0.173 53.769 54.000 -0.098 0.000 0.780 158 D CB -0.096 40.594 40.800 -0.182 0.000 1.206 158 D HN -0.045 nan 8.370 nan 0.000 0.454 159 L N -0.337 120.829 121.223 -0.095 0.000 2.249 159 L HA 0.083 4.421 4.340 -0.003 0.000 0.207 159 L C 1.286 178.092 176.870 -0.107 0.000 1.090 159 L CA 0.812 55.582 54.840 -0.117 0.000 0.802 159 L CB 0.035 42.024 42.059 -0.115 0.000 0.947 159 L HN 0.110 nan 8.230 nan 0.000 0.453 160 D N 0.547 120.905 120.400 -0.071 0.000 2.339 160 D HA -0.333 4.305 4.640 -0.003 0.000 0.189 160 D C 2.192 178.444 176.300 -0.080 0.000 1.022 160 D CA 1.822 55.783 54.000 -0.064 0.000 0.884 160 D CB -0.026 40.749 40.800 -0.040 0.000 0.916 160 D HN 0.229 nan 8.370 nan 0.000 0.453 161 R N -0.388 120.057 120.500 -0.092 0.000 2.275 161 R HA 0.107 4.445 4.340 -0.003 0.000 0.199 161 R C 1.688 177.878 176.300 -0.184 0.000 0.989 161 R CA 0.480 56.530 56.100 -0.083 0.000 1.016 161 R CB 0.043 30.314 30.300 -0.048 0.000 0.918 161 R HN 0.275 nan 8.270 nan 0.000 0.473 162 I N -0.112 120.256 120.570 -0.338 0.000 4.057 162 I HA 0.139 4.307 4.170 -0.003 0.000 0.334 162 I C 1.533 177.386 176.117 -0.441 0.000 1.308 162 I CA 0.137 60.972 61.300 -0.775 0.000 1.125 162 I CB 0.713 38.367 38.000 -0.576 0.000 1.034 162 I HN 0.153 nan 8.210 nan 0.000 0.401 163 A N -0.045 122.649 122.820 -0.211 0.000 2.218 163 A HA 0.116 4.434 4.320 -0.003 0.000 0.209 163 A C 1.190 178.743 177.584 -0.051 0.000 1.168 163 A CA 0.364 52.329 52.037 -0.121 0.000 0.804 163 A CB -0.021 18.910 19.000 -0.114 0.000 0.834 163 A HN 0.265 nan 8.150 nan 0.000 0.482 164 Q N -1.165 118.626 119.800 -0.015 0.000 2.166 164 Q HA 0.285 4.623 4.340 -0.003 0.000 0.226 164 Q C -2.032 174.008 176.000 0.067 0.000 0.989 164 Q CA -1.661 54.155 55.803 0.021 0.000 0.966 164 Q CB 0.477 29.235 28.738 0.033 0.000 1.173 164 Q HN 0.002 nan 8.270 nan 0.000 0.509 165 P HA 0.176 nan 4.420 nan 0.000 0.260 165 P C -0.116 177.232 177.300 0.081 0.000 1.222 165 P CA 0.626 63.766 63.100 0.066 0.000 0.843 165 P CB 0.529 32.252 31.700 0.040 0.000 1.159 166 N N -1.939 116.810 118.700 0.082 0.000 2.204 166 N HA 0.054 4.792 4.740 -0.003 0.000 0.219 166 N C -0.433 175.138 175.510 0.102 0.000 1.151 166 N CA -0.479 52.617 53.050 0.077 0.000 0.867 166 N CB -0.159 38.355 38.487 0.046 0.000 1.043 166 N HN -0.038 nan 8.380 nan 0.000 0.516 167 Y N 2.237 122.551 120.300 0.024 0.000 2.979 167 Y HA -0.241 4.307 4.550 -0.003 0.000 0.386 167 Y C -0.447 175.459 175.900 0.010 0.000 1.145 167 Y CA 0.460 58.573 58.100 0.021 0.000 1.575 167 Y CB -0.136 38.346 38.460 0.037 0.000 1.032 167 Y HN 0.080 nan 8.280 nan 0.000 0.559 168 I N 9.039 129.293 120.570 -0.527 0.000 2.534 168 I HA 0.292 4.460 4.170 -0.003 0.000 0.288 168 I C -2.241 173.465 176.117 -0.685 0.000 1.077 168 I CA -2.091 58.880 61.300 -0.548 0.000 1.051 168 I CB 2.230 40.086 38.000 -0.241 0.000 1.234 168 I HN 0.456 nan 8.210 nan 0.000 0.425 169 P HA 0.209 nan 4.420 nan 0.000 0.282 169 P C -0.760 176.447 177.300 -0.154 0.000 1.286 169 P CA -0.194 62.695 63.100 -0.352 0.000 0.777 169 P CB 0.597 32.181 31.700 -0.192 0.000 1.184 170 T N -3.747 110.772 114.554 -0.058 0.000 2.993 170 T HA 0.204 4.552 4.350 -0.003 0.000 0.312 170 T C 0.819 175.491 174.700 -0.047 0.000 1.115 170 T CA -0.688 61.391 62.100 -0.035 0.000 1.027 170 T CB 0.996 69.869 68.868 0.008 0.000 1.116 170 T HN 0.344 nan 8.240 nan 0.000 0.464 171 Q N 1.218 120.984 119.800 -0.057 0.000 2.129 171 Q HA -0.373 3.965 4.340 -0.003 0.000 0.218 171 Q C 1.713 177.653 176.000 -0.100 0.000 1.040 171 Q CA 2.653 58.403 55.803 -0.088 0.000 0.913 171 Q CB -0.391 28.314 28.738 -0.055 0.000 1.030 171 Q HN 0.896 nan 8.270 nan 0.000 0.419 172 Q N 0.213 119.985 119.800 -0.045 0.000 2.515 172 Q HA -0.114 4.224 4.340 -0.003 0.000 0.214 172 Q C 0.270 176.237 176.000 -0.055 0.000 0.971 172 Q CA 1.021 56.788 55.803 -0.061 0.000 0.952 172 Q CB 0.289 29.022 28.738 -0.008 0.000 0.999 172 Q HN 0.280 nan 8.270 nan 0.000 0.524 173 D N -1.933 118.454 120.400 -0.021 0.000 2.422 173 D HA 0.029 4.667 4.640 -0.003 0.000 0.218 173 D C 1.417 177.704 176.300 -0.022 0.000 1.047 173 D CA 0.326 54.377 54.000 0.085 0.000 0.885 173 D CB 0.412 41.308 40.800 0.161 0.000 1.035 173 D HN 0.130 nan 8.370 nan 0.000 0.502 174 V N 0.934 120.734 119.914 -0.192 0.000 2.295 174 V HA -0.118 4.000 4.120 -0.003 0.000 0.246 174 V C 1.095 176.982 176.094 -0.346 0.000 1.049 174 V CA 1.048 63.101 62.300 -0.411 0.000 1.024 174 V CB -0.240 31.176 31.823 -0.679 0.000 0.648 174 V HN 0.118 nan 8.190 nan 0.000 0.447 175 L N 0.179 121.234 121.223 -0.281 0.000 2.305 175 L HA 0.484 4.822 4.340 -0.003 0.000 0.281 175 L C 0.904 177.651 176.870 -0.206 0.000 1.085 175 L CA 0.017 54.723 54.840 -0.225 0.000 0.813 175 L CB 0.595 42.539 42.059 -0.191 0.000 1.157 175 L HN 0.193 nan 8.230 nan 0.000 0.436 176 R N 0.548 120.940 120.500 -0.179 0.000 3.397 176 R HA -0.099 4.239 4.340 -0.003 0.000 0.361 176 R C -0.914 175.348 176.300 -0.064 0.000 1.083 176 R CA 0.385 56.366 56.100 -0.197 0.000 0.849 176 R CB -1.328 28.770 30.300 -0.337 0.000 1.612 176 R HN 0.698 nan 8.270 nan 0.000 0.474 177 T N 0.035 114.570 114.554 -0.031 0.000 3.422 177 T HA 0.223 4.571 4.350 -0.003 0.000 0.327 177 T C -1.405 173.309 174.700 0.023 0.000 0.840 177 T CA -0.595 61.502 62.100 -0.005 0.000 1.126 177 T CB 0.799 69.619 68.868 -0.079 0.000 1.008 177 T HN 0.177 nan 8.240 nan 0.000 0.485 178 R N 3.502 124.035 120.500 0.055 0.000 2.402 178 R HA 0.403 4.741 4.340 -0.003 0.000 0.290 178 R C -0.693 175.636 176.300 0.049 0.000 1.321 178 R CA -0.361 55.765 56.100 0.043 0.000 1.283 178 R CB 0.351 30.677 30.300 0.044 0.000 1.111 178 R HN 0.394 nan 8.270 nan 0.000 0.578 179 V N 4.547 124.494 119.914 0.055 0.000 2.153 179 V HA 0.083 4.201 4.120 -0.003 0.000 0.250 179 V C 0.934 177.053 176.094 0.042 0.000 1.334 179 V CA -0.313 62.023 62.300 0.061 0.000 1.249 179 V CB -0.065 31.816 31.823 0.097 0.000 1.371 179 V HN 0.497 nan 8.190 nan 0.000 0.498 180 K N 3.921 124.342 120.400 0.035 0.000 1.916 180 K HA -0.032 4.286 4.320 -0.003 0.000 0.229 180 K C 1.076 177.694 176.600 0.031 0.000 1.141 180 K CA 0.095 56.401 56.287 0.032 0.000 1.235 180 K CB -0.320 32.197 32.500 0.029 0.000 1.022 180 K HN 0.853 nan 8.250 nan 0.000 0.309 181 T N 0.016 114.590 114.554 0.033 0.000 2.716 181 T HA -0.070 4.278 4.350 -0.003 0.000 0.335 181 T C 0.919 175.642 174.700 0.038 0.000 1.081 181 T CA 0.446 62.567 62.100 0.035 0.000 1.073 181 T CB 1.204 70.094 68.868 0.036 0.000 0.993 181 T HN 0.478 nan 8.240 nan 0.000 0.547 182 T N -0.611 113.969 114.554 0.043 0.000 3.151 182 T HA 0.438 4.786 4.350 -0.003 0.000 0.257 182 T C 0.930 175.661 174.700 0.051 0.000 0.872 182 T CA 0.555 62.680 62.100 0.042 0.000 0.873 182 T CB -0.216 68.674 68.868 0.037 0.000 1.272 182 T HN 0.965 nan 8.240 nan 0.000 0.543 183 G N 1.066 109.901 108.800 0.058 0.000 2.861 183 G HA2 0.576 4.534 3.960 -0.003 0.000 0.160 183 G HA3 0.576 4.534 3.960 -0.003 0.000 0.160 183 G C -0.940 174.016 174.900 0.094 0.000 1.570 183 G CA 0.311 45.453 45.100 0.071 0.000 0.925 183 G HN 0.562 nan 8.290 nan 0.000 0.754 184 I N -0.032 120.601 120.570 0.104 0.000 2.785 184 I HA 0.644 4.812 4.170 -0.003 0.000 0.293 184 I C -1.942 174.265 176.117 0.150 0.000 1.446 184 I CA -0.816 60.569 61.300 0.140 0.000 1.028 184 I CB 2.115 40.219 38.000 0.173 0.000 1.349 184 I HN 0.289 nan 8.210 nan 0.000 0.438 185 V N 5.110 125.124 119.914 0.166 0.000 3.078 185 V HA 0.701 4.819 4.120 -0.003 0.000 0.311 185 V C -0.928 175.248 176.094 0.137 0.000 1.138 185 V CA -0.527 61.843 62.300 0.117 0.000 1.007 185 V CB 2.030 33.899 31.823 0.076 0.000 1.045 185 V HN 0.856 nan 8.190 nan 0.000 0.432 186 E N 0.814 121.054 120.200 0.066 0.000 2.321 186 E HA 0.706 5.054 4.350 -0.003 0.000 0.281 186 E C -1.508 175.046 176.600 -0.076 0.000 0.910 186 E CA -0.289 56.116 56.400 0.007 0.000 0.770 186 E CB 2.438 32.203 29.700 0.108 0.000 1.225 186 E HN 0.755 nan 8.360 nan 0.000 0.417 187 T N 2.313 116.822 114.554 -0.074 0.000 2.812 187 T HA 0.512 4.860 4.350 -0.003 0.000 0.294 187 T C -1.367 173.452 174.700 0.198 0.000 1.159 187 T CA -0.725 61.370 62.100 -0.010 0.000 1.008 187 T CB 1.341 70.239 68.868 0.050 0.000 1.289 187 T HN 0.478 nan 8.240 nan 0.000 0.514 188 H N 0.054 119.139 119.070 0.025 0.000 3.026 188 H HA 0.545 5.099 4.556 -0.003 0.000 0.352 188 H C -1.597 173.791 175.328 0.100 0.000 1.090 188 H CA -0.998 55.057 56.048 0.011 0.000 1.268 188 H CB 1.782 31.539 29.762 -0.008 0.000 1.816 188 H HN 0.649 nan 8.280 nan 0.000 0.518 189 F N -0.423 119.568 119.950 0.068 0.000 2.672 189 F HA 0.486 5.011 4.527 -0.003 0.000 0.311 189 F C -1.581 174.205 175.800 -0.024 0.000 1.113 189 F CA -0.769 57.237 58.000 0.010 0.000 0.996 189 F CB 1.379 40.371 39.000 -0.013 0.000 1.286 189 F HN 0.211 nan 8.300 nan 0.000 0.441 190 T N 3.730 118.308 114.554 0.040 0.000 2.797 190 T HA 0.680 5.028 4.350 -0.003 0.000 0.279 190 T C -1.830 172.920 174.700 0.082 0.000 0.991 190 T CA -0.383 61.674 62.100 -0.071 0.000 0.979 190 T CB 1.451 70.166 68.868 -0.255 0.000 0.943 190 T HN 0.657 nan 8.240 nan 0.000 0.444 191 F N 2.668 122.572 119.950 -0.077 0.000 2.630 191 F HA 0.447 4.972 4.527 -0.004 0.000 0.325 191 F C 0.528 176.324 175.800 -0.008 0.000 1.184 191 F CA -1.521 56.396 58.000 -0.137 0.000 1.011 191 F CB 1.115 39.820 39.000 -0.492 0.000 1.268 191 F HN 0.675 nan 8.300 nan 0.000 0.480 192 K N 2.995 123.166 120.400 -0.382 0.000 3.572 192 K HA -0.290 4.028 4.320 -0.003 0.000 0.306 192 K C 0.412 176.892 176.600 -0.200 0.000 1.286 192 K CA 1.653 57.678 56.287 -0.437 0.000 1.010 192 K CB -0.588 31.473 32.500 -0.730 0.000 1.268 192 K HN 0.939 nan 8.250 nan 0.000 0.438 193 D N -1.245 119.090 120.400 -0.109 0.000 2.578 193 D HA -0.135 4.503 4.640 -0.003 0.000 0.179 193 D C -0.277 176.029 176.300 0.011 0.000 0.893 193 D CA 1.287 55.271 54.000 -0.026 0.000 0.986 193 D CB -1.102 39.682 40.800 -0.028 0.000 1.035 193 D HN 0.343 nan 8.370 nan 0.000 0.473 194 L N 1.519 122.714 121.223 -0.047 0.000 2.543 194 L HA 0.173 4.511 4.340 -0.003 0.000 0.285 194 L C 0.962 177.807 176.870 -0.041 0.000 1.236 194 L CA 0.429 55.246 54.840 -0.038 0.000 0.871 194 L CB 0.148 42.075 42.059 -0.219 0.000 1.121 194 L HN 0.113 nan 8.230 nan 0.000 0.501 195 H N 3.247 122.184 119.070 -0.221 0.000 2.761 195 H HA 0.331 4.885 4.556 -0.003 0.000 0.284 195 H C -0.850 174.276 175.328 -0.337 0.000 1.105 195 H CA -0.155 55.761 56.048 -0.219 0.000 1.352 195 H CB 0.664 30.306 29.762 -0.200 0.000 1.423 195 H HN 0.396 nan 8.280 nan 0.000 0.464 196 F N 3.095 122.830 119.950 -0.359 0.000 2.492 196 F HA 0.338 4.862 4.527 -0.003 0.000 0.327 196 F C -0.057 175.476 175.800 -0.445 0.000 1.079 196 F CA -0.617 57.114 58.000 -0.447 0.000 0.967 196 F CB 1.779 40.217 39.000 -0.937 0.000 1.169 196 F HN 0.459 nan 8.300 nan 0.000 0.472 197 K N 3.426 123.728 120.400 -0.164 0.000 2.598 197 K HA 0.565 4.883 4.320 -0.003 0.000 0.271 197 K C -2.114 174.277 176.600 -0.349 0.000 0.947 197 K CA -0.957 55.202 56.287 -0.215 0.000 0.854 197 K CB 2.240 34.525 32.500 -0.359 0.000 1.401 197 K HN 0.744 nan 8.250 nan 0.000 0.415 198 M N 3.571 122.871 119.600 -0.500 0.000 2.213 198 M HA 0.475 4.953 4.480 -0.003 0.000 0.286 198 M C -2.068 173.896 176.300 -0.560 0.000 1.008 198 M CA -0.660 54.436 55.300 -0.340 0.000 0.937 198 M CB 1.294 33.869 32.600 -0.041 0.000 1.600 198 M HN 0.703 nan 8.290 nan 0.000 0.450 199 F N 1.820 121.777 119.950 0.011 0.000 2.495 199 F HA 0.378 4.903 4.527 -0.003 0.000 0.327 199 F C 0.108 175.866 175.800 -0.070 0.000 1.103 199 F CA -0.934 57.062 58.000 -0.006 0.000 0.949 199 F CB 1.074 40.068 39.000 -0.011 0.000 1.142 199 F HN 0.422 nan 8.300 nan 0.000 0.457 200 D N 3.404 123.884 120.400 0.134 0.000 2.468 200 D HA 0.276 4.914 4.640 -0.003 0.000 0.218 200 D C -0.845 175.499 176.300 0.073 0.000 1.155 200 D CA -0.137 53.896 54.000 0.055 0.000 0.924 200 D CB 0.625 41.444 40.800 0.032 0.000 1.029 200 D HN 0.258 nan 8.370 nan 0.000 0.515 201 V N 1.589 121.522 119.914 0.033 0.000 2.364 201 V HA 0.809 4.927 4.120 -0.003 0.000 0.272 201 V C 0.366 176.510 176.094 0.084 0.000 1.036 201 V CA -1.079 61.273 62.300 0.087 0.000 0.880 201 V CB 0.839 32.723 31.823 0.101 0.000 0.991 201 V HN 0.596 nan 8.190 nan 0.000 0.460 202 A N 3.578 126.460 122.820 0.103 0.000 2.771 202 A HA 0.652 4.970 4.320 -0.003 0.000 0.301 202 A C 0.519 178.158 177.584 0.092 0.000 1.194 202 A CA -0.063 52.045 52.037 0.119 0.000 0.837 202 A CB 0.256 19.354 19.000 0.163 0.000 1.438 202 A HN 1.605 nan 8.150 nan 0.000 0.436 203 G N 1.783 110.627 108.800 0.073 0.000 2.711 203 G HA2 0.134 4.092 3.960 -0.003 0.000 0.301 203 G HA3 0.134 4.092 3.960 -0.003 0.000 0.301 203 G C 0.795 175.728 174.900 0.054 0.000 0.524 203 G CA 1.233 46.366 45.100 0.055 0.000 1.327 203 G HN 1.239 nan 8.290 nan 0.000 0.244 204 Q N -0.458 119.375 119.800 0.054 0.000 1.955 204 Q HA -0.357 3.981 4.340 -0.003 0.000 0.150 204 Q C 1.434 177.488 176.000 0.091 0.000 0.972 204 Q CA 1.954 57.795 55.803 0.064 0.000 1.502 204 Q CB -1.010 27.754 28.738 0.043 0.000 1.628 204 Q HN 0.827 nan 8.270 nan 0.000 0.813 205 R N 0.371 120.920 120.500 0.082 0.000 2.771 205 R HA -0.247 4.091 4.340 -0.003 0.000 0.234 205 R C 1.309 177.650 176.300 0.067 0.000 0.896 205 R CA 0.875 57.017 56.100 0.069 0.000 0.973 205 R CB -0.107 30.235 30.300 0.070 0.000 0.913 205 R HN 0.439 nan 8.270 nan 0.000 0.395 206 S N 1.662 117.395 115.700 0.056 0.000 2.389 206 S HA -0.193 4.275 4.470 -0.003 0.000 0.231 206 S C 0.697 175.334 174.600 0.062 0.000 1.052 206 S CA 1.856 60.087 58.200 0.052 0.000 1.053 206 S CB 0.144 63.372 63.200 0.046 0.000 0.886 206 S HN 0.617 nan 8.310 nan 0.000 0.456 207 E N -0.831 119.410 120.200 0.069 0.000 2.458 207 E HA 0.317 4.665 4.350 -0.003 0.000 0.250 207 E C -0.686 175.969 176.600 0.092 0.000 0.883 207 E CA -0.918 55.533 56.400 0.086 0.000 0.868 207 E CB 1.156 30.907 29.700 0.085 0.000 1.593 207 E HN 0.153 nan 8.360 nan 0.000 0.410 208 R N 1.761 122.329 120.500 0.112 0.000 4.138 208 R HA 0.011 4.349 4.340 -0.003 0.000 0.206 208 R C 0.277 176.643 176.300 0.111 0.000 1.667 208 R CA 0.234 56.419 56.100 0.141 0.000 1.481 208 R CB -0.664 29.760 30.300 0.206 0.000 1.388 208 R HN 0.502 nan 8.270 nan 0.000 0.776 209 K N 0.443 120.894 120.400 0.086 0.000 2.920 209 K HA -0.357 3.961 4.320 -0.003 0.000 0.240 209 K C -0.069 176.575 176.600 0.073 0.000 0.695 209 K CA 2.347 58.682 56.287 0.081 0.000 1.077 209 K CB -0.941 31.622 32.500 0.104 0.000 0.714 209 K HN 0.556 nan 8.250 nan 0.000 0.771 210 K N -0.935 119.538 120.400 0.121 0.000 3.189 210 K HA -0.033 4.285 4.320 -0.003 0.000 0.368 210 K C -1.758 174.986 176.600 0.241 0.000 1.185 210 K CA 0.010 56.396 56.287 0.166 0.000 0.941 210 K CB -0.742 31.793 32.500 0.060 0.000 1.325 210 K HN 0.488 nan 8.250 nan 0.000 0.411 211 W N 5.809 127.094 121.300 -0.025 0.000 2.480 211 W HA 0.281 4.939 4.660 -0.003 0.000 0.337 211 W C 0.750 177.159 176.519 -0.183 0.000 1.201 211 W CA 0.969 58.194 57.345 -0.201 0.000 1.309 211 W CB -0.198 29.205 29.460 -0.096 0.000 1.168 211 W HN 0.556 nan 8.180 nan 0.000 0.566 212 I N 5.301 125.942 120.570 0.118 0.000 2.393 212 I HA -0.136 4.032 4.170 -0.003 0.000 0.326 212 I C -1.340 174.873 176.117 0.161 0.000 0.929 212 I CA -0.270 61.066 61.300 0.061 0.000 0.650 212 I CB -1.596 36.469 38.000 0.108 0.000 3.608 212 I HN 0.454 nan 8.210 nan 0.000 0.914 213 H N 1.786 120.916 119.070 0.100 0.000 2.821 213 H HA 0.420 4.974 4.556 -0.004 0.000 0.262 213 H C 1.622 176.753 175.328 -0.328 0.000 1.402 213 H CA 0.115 56.157 56.048 -0.010 0.000 1.293 213 H CB 0.233 30.026 29.762 0.051 0.000 1.533 213 H HN 0.386 nan 8.280 nan 0.000 0.528 214 C N 1.807 120.954 119.300 -0.256 0.000 4.634 214 C HA -0.281 4.177 4.460 -0.003 0.000 0.304 214 C C 0.531 174.936 174.990 -0.975 0.000 1.951 214 C CA 1.091 59.809 59.018 -0.499 0.000 2.198 214 C CB -2.509 24.960 27.740 -0.451 0.000 2.360 214 C HN 0.621 nan 8.230 nan 0.000 0.583 215 F N 0.441 120.404 119.950 0.022 0.000 2.949 215 F HA 0.428 4.952 4.527 -0.004 0.000 0.376 215 F C 0.383 176.067 175.800 -0.193 0.000 1.205 215 F CA -0.873 57.067 58.000 -0.100 0.000 1.155 215 F CB 0.558 39.501 39.000 -0.095 0.000 1.495 215 F HN 0.055 nan 8.300 nan 0.000 0.551 216 E N 0.553 120.588 120.200 -0.275 0.000 3.140 216 E HA 0.069 4.417 4.350 -0.003 0.000 0.352 216 E C 1.703 178.343 176.600 0.067 0.000 1.493 216 E CA 0.637 56.953 56.400 -0.141 0.000 1.812 216 E CB -0.222 29.360 29.700 -0.196 0.000 0.945 216 E HN 0.479 nan 8.360 nan 0.000 0.600 217 G N -1.333 107.501 108.800 0.057 0.000 2.394 217 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.215 217 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.215 217 G C 0.979 175.953 174.900 0.123 0.000 1.165 217 G CA 1.152 46.284 45.100 0.053 0.000 0.784 217 G HN 0.840 nan 8.290 nan 0.000 0.535 218 V N -0.969 119.032 119.914 0.145 0.000 1.290 218 V HA -0.181 3.937 4.120 -0.003 0.000 0.184 218 V C 0.697 176.885 176.094 0.156 0.000 2.748 218 V CA 1.874 64.293 62.300 0.199 0.000 3.623 218 V CB -1.845 30.188 31.823 0.350 0.000 1.153 218 V HN 0.821 nan 8.190 nan 0.000 1.186 219 T N 0.873 115.510 114.554 0.139 0.000 2.904 219 T HA 0.724 5.072 4.350 -0.003 0.000 0.290 219 T C 0.155 174.879 174.700 0.041 0.000 1.018 219 T CA 0.539 62.670 62.100 0.053 0.000 1.075 219 T CB 1.396 70.311 68.868 0.079 0.000 0.986 219 T HN 1.902 nan 8.240 nan 0.000 0.523 220 A N 5.022 127.852 122.820 0.017 0.000 2.301 220 A HA 0.617 4.935 4.320 -0.003 0.000 0.312 220 A C 0.728 178.297 177.584 -0.025 0.000 1.182 220 A CA -0.878 51.155 52.037 -0.007 0.000 0.826 220 A CB 0.039 19.037 19.000 -0.004 0.000 1.134 220 A HN 0.975 nan 8.150 nan 0.000 0.501 221 I N 0.455 120.977 120.570 -0.079 0.000 3.515 221 I HA -0.124 4.044 4.170 -0.003 0.000 0.276 221 I C 0.034 176.105 176.117 -0.078 0.000 1.311 221 I CA 1.234 62.475 61.300 -0.099 0.000 1.319 221 I CB 0.148 38.064 38.000 -0.139 0.000 1.346 221 I HN 0.515 nan 8.210 nan 0.000 0.617 222 I N 2.183 122.699 120.570 -0.090 0.000 2.667 222 I HA 0.190 4.358 4.170 -0.003 0.000 0.288 222 I C -1.330 174.737 176.117 -0.082 0.000 1.267 222 I CA -0.291 60.923 61.300 -0.144 0.000 1.055 222 I CB 2.077 39.901 38.000 -0.292 0.000 1.294 222 I HN 0.240 nan 8.210 nan 0.000 0.429 223 F N 6.382 126.260 119.950 -0.120 0.000 2.444 223 F HA 0.538 5.064 4.527 -0.003 0.000 0.342 223 F C -0.277 175.484 175.800 -0.064 0.000 1.121 223 F CA -0.275 57.694 58.000 -0.051 0.000 0.997 223 F CB 0.944 39.985 39.000 0.067 0.000 1.130 223 F HN 0.332 nan 8.300 nan 0.000 0.454 224 C N 5.448 124.656 119.300 -0.153 0.000 2.351 224 C HA 0.749 5.206 4.460 -0.003 0.000 0.326 224 C C -0.511 174.430 174.990 -0.082 0.000 1.272 224 C CA -0.931 58.043 59.018 -0.072 0.000 1.650 224 C CB 0.807 28.483 27.740 -0.106 0.000 2.257 224 C HN 0.533 nan 8.230 nan 0.000 0.505 225 V N 3.339 123.230 119.914 -0.038 0.000 2.444 225 V HA 0.514 4.632 4.120 -0.003 0.000 0.294 225 V C 0.491 176.554 176.094 -0.052 0.000 1.022 225 V CA -0.445 61.824 62.300 -0.052 0.000 0.850 225 V CB 1.559 33.299 31.823 -0.139 0.000 0.992 225 V HN 1.037 nan 8.190 nan 0.000 0.426 226 A N 5.471 128.279 122.820 -0.021 0.000 2.594 226 A HA 0.228 4.546 4.320 -0.003 0.000 0.291 226 A C 1.320 178.908 177.584 0.006 0.000 1.374 226 A CA 0.063 52.098 52.037 -0.003 0.000 1.025 226 A CB -0.489 18.518 19.000 0.013 0.000 1.072 226 A HN 0.937 nan 8.150 nan 0.000 0.555 227 L N 2.276 123.482 121.223 -0.028 0.000 2.137 227 L HA -0.242 4.096 4.340 -0.003 0.000 0.213 227 L C 2.315 179.294 176.870 0.182 0.000 1.085 227 L CA 1.839 56.649 54.840 -0.051 0.000 0.760 227 L CB -0.459 41.413 42.059 -0.312 0.000 0.893 227 L HN 0.815 nan 8.230 nan 0.000 0.434 228 S N -2.591 113.236 115.700 0.212 0.000 2.710 228 S HA 0.032 4.500 4.470 -0.003 0.000 0.224 228 S C 0.740 175.407 174.600 0.110 0.000 0.948 228 S CA -0.162 58.197 58.200 0.266 0.000 0.949 228 S CB -0.070 63.233 63.200 0.171 0.000 0.778 228 S HN 0.243 nan 8.310 nan 0.000 0.498 229 D N 1.627 122.088 120.400 0.102 0.000 2.358 229 D HA 0.138 4.776 4.640 -0.003 0.000 0.224 229 D C 0.837 177.144 176.300 0.012 0.000 1.123 229 D CA -0.238 53.776 54.000 0.024 0.000 0.833 229 D CB -0.286 40.535 40.800 0.035 0.000 0.946 229 D HN 0.736 nan 8.370 nan 0.000 0.505 230 Y N -0.131 120.183 120.300 0.024 0.000 2.716 230 Y HA 0.079 4.627 4.550 -0.003 0.000 0.302 230 Y C -0.547 175.337 175.900 -0.027 0.000 1.160 230 Y CA -0.142 57.948 58.100 -0.016 0.000 1.362 230 Y CB -0.377 38.096 38.460 0.022 0.000 0.988 230 Y HN -0.176 nan 8.280 nan 0.000 0.546 231 D N 1.003 121.321 120.400 -0.136 0.000 2.947 231 D HA 0.336 4.974 4.640 -0.003 0.000 0.224 231 D C 0.245 176.494 176.300 -0.084 0.000 1.230 231 D CA -0.360 53.563 54.000 -0.129 0.000 0.871 231 D CB 1.780 42.463 40.800 -0.196 0.000 1.671 231 D HN 0.408 nan 8.370 nan 0.000 0.507 232 L N -1.227 119.967 121.223 -0.048 0.000 2.406 232 L HA 0.586 4.924 4.340 -0.003 0.000 0.228 232 L C -0.794 176.076 176.870 0.001 0.000 1.081 232 L CA -0.007 54.814 54.840 -0.031 0.000 1.089 232 L CB 1.100 43.134 42.059 -0.042 0.000 2.191 232 L HN 0.287 nan 8.230 nan 0.000 0.520 233 V N 0.857 120.774 119.914 0.005 0.000 3.167 233 V HA 0.345 4.463 4.120 -0.003 0.000 0.293 233 V C -0.546 175.561 176.094 0.022 0.000 1.379 233 V CA -0.467 61.841 62.300 0.014 0.000 1.019 233 V CB 2.575 34.404 31.823 0.010 0.000 1.115 233 V HN 0.422 nan 8.190 nan 0.000 0.442 234 L N 4.875 126.113 121.223 0.025 0.000 2.657 234 L HA 0.836 5.174 4.340 -0.003 0.000 0.152 234 L C 1.167 178.054 176.870 0.029 0.000 1.773 234 L CA 0.856 55.712 54.840 0.026 0.000 3.024 234 L CB 0.162 42.235 42.059 0.023 0.000 3.023 234 L HN 1.646 nan 8.230 nan 0.000 0.780 235 A N 0.872 123.708 122.820 0.028 0.000 1.991 235 A HA -0.113 4.204 4.320 -0.003 0.000 0.257 235 A C -0.010 177.594 177.584 0.033 0.000 1.283 235 A CA 1.536 53.590 52.037 0.029 0.000 0.762 235 A CB -2.065 16.953 19.000 0.030 0.000 1.135 235 A HN 0.737 nan 8.150 nan 0.000 0.321 236 E N -0.977 119.243 120.200 0.034 0.000 2.299 236 E HA 0.464 4.812 4.350 -0.003 0.000 0.260 236 E C -0.809 175.812 176.600 0.034 0.000 1.288 236 E CA -0.322 56.097 56.400 0.032 0.000 0.904 236 E CB 0.143 29.863 29.700 0.034 0.000 1.562 236 E HN 0.539 nan 8.360 nan 0.000 0.462 237 D N 0.330 120.749 120.400 0.032 0.000 2.945 237 D HA -0.078 4.560 4.640 -0.003 0.000 0.237 237 D C -1.141 175.171 176.300 0.021 0.000 1.025 237 D CA 0.747 54.766 54.000 0.032 0.000 0.848 237 D CB -1.474 39.351 40.800 0.041 0.000 1.010 237 D HN 0.517 nan 8.370 nan 0.000 0.428 238 E N 0.819 121.030 120.200 0.018 0.000 2.053 238 E HA 0.258 4.606 4.350 -0.003 0.000 0.297 238 E C 0.819 177.422 176.600 0.006 0.000 1.173 238 E CA 0.437 56.844 56.400 0.011 0.000 1.219 238 E CB 0.184 29.890 29.700 0.010 0.000 1.103 238 E HN 0.522 nan 8.360 nan 0.000 0.476 239 E N 0.354 120.556 120.200 0.003 0.000 2.521 239 E HA 0.140 4.488 4.350 -0.003 0.000 0.199 239 E C -0.329 176.250 176.600 -0.034 0.000 1.006 239 E CA -0.176 56.214 56.400 -0.017 0.000 1.630 239 E CB 0.355 30.048 29.700 -0.012 0.000 2.725 239 E HN 0.217 nan 8.360 nan 0.000 1.103 240 M N 2.895 122.498 119.600 0.004 0.000 2.106 240 M HA 0.233 4.711 4.480 -0.003 0.000 0.288 240 M C -0.966 175.382 176.300 0.080 0.000 0.941 240 M CA -0.520 54.805 55.300 0.042 0.000 0.934 240 M CB 1.458 34.102 32.600 0.075 0.000 1.551 240 M HN -0.007 nan 8.290 nan 0.000 0.437 241 N N 3.254 122.031 118.700 0.127 0.000 2.453 241 N HA 0.129 4.867 4.740 -0.003 0.000 0.253 241 N C 0.290 175.891 175.510 0.151 0.000 1.252 241 N CA -0.020 53.114 53.050 0.139 0.000 0.917 241 N CB 0.946 39.527 38.487 0.156 0.000 1.117 241 N HN 0.674 nan 8.380 nan 0.000 0.442 242 R N 1.258 121.808 120.500 0.083 0.000 2.139 242 R HA -0.181 4.157 4.340 -0.003 0.000 0.243 242 R C 1.758 178.089 176.300 0.051 0.000 1.145 242 R CA 1.409 57.547 56.100 0.063 0.000 0.976 242 R CB -0.533 29.790 30.300 0.040 0.000 0.866 242 R HN 0.683 nan 8.270 nan 0.000 0.449 243 M N -0.490 119.111 119.600 0.001 0.000 2.476 243 M HA -0.087 4.391 4.480 -0.003 0.000 0.262 243 M C 1.160 177.360 176.300 -0.167 0.000 1.079 243 M CA 1.632 56.884 55.300 -0.079 0.000 1.104 243 M CB 0.004 32.495 32.600 -0.182 0.000 1.409 243 M HN 0.127 nan 8.290 nan 0.000 0.467 244 H N -0.464 118.606 119.070 -0.000 0.000 2.512 244 H HA 0.044 4.598 4.556 -0.004 0.000 0.279 244 H C 1.712 177.056 175.328 0.026 0.000 0.999 244 H CA 1.172 57.221 56.048 0.002 0.000 1.283 244 H CB 0.153 29.914 29.762 -0.003 0.000 1.421 244 H HN 0.413 nan 8.280 nan 0.000 0.554 245 E N 0.356 120.654 120.200 0.164 0.000 2.118 245 E HA -0.189 4.159 4.350 -0.003 0.000 0.195 245 E C 2.058 178.743 176.600 0.141 0.000 0.992 245 E CA 0.883 57.360 56.400 0.128 0.000 0.804 245 E CB -0.237 29.528 29.700 0.107 0.000 0.741 245 E HN 0.263 nan 8.360 nan 0.000 0.458 246 S N 0.726 116.515 115.700 0.149 0.000 2.380 246 S HA -0.192 4.276 4.470 -0.003 0.000 0.217 246 S C 2.011 176.748 174.600 0.228 0.000 1.036 246 S CA 1.501 59.837 58.200 0.227 0.000 1.050 246 S CB -0.292 63.059 63.200 0.252 0.000 1.016 246 S HN 0.168 nan 8.310 nan 0.000 0.419 247 M N 1.061 120.735 119.600 0.124 0.000 2.371 247 M HA -0.297 4.181 4.480 -0.003 0.000 0.249 247 M C 1.637 177.977 176.300 0.067 0.000 1.021 247 M CA 2.428 57.691 55.300 -0.062 0.000 1.033 247 M CB -0.493 31.974 32.600 -0.222 0.000 1.370 247 M HN 0.393 nan 8.290 nan 0.000 0.417 248 K N -0.645 119.818 120.400 0.105 0.000 2.440 248 K HA 0.063 4.381 4.320 -0.003 0.000 0.206 248 K C 0.947 177.619 176.600 0.120 0.000 1.025 248 K CA -0.047 56.300 56.287 0.100 0.000 1.135 248 K CB 0.270 32.813 32.500 0.073 0.000 0.856 248 K HN 0.251 nan 8.250 nan 0.000 0.502 249 L N 0.873 122.205 121.223 0.181 0.000 2.552 249 L HA 0.148 4.486 4.340 -0.003 0.000 0.227 249 L C 1.110 178.105 176.870 0.209 0.000 1.146 249 L CA 0.801 55.767 54.840 0.209 0.000 0.858 249 L CB -0.782 41.465 42.059 0.314 0.000 0.969 249 L HN 0.312 nan 8.230 nan 0.000 0.451 250 F N -1.117 118.833 119.950 -0.000 0.000 2.714 250 F HA 0.058 4.583 4.527 -0.002 0.000 0.294 250 F C 2.071 177.818 175.800 -0.088 0.000 1.120 250 F CA 0.265 58.161 58.000 -0.173 0.000 1.398 250 F CB 0.117 38.987 39.000 -0.218 0.000 1.120 250 F HN 0.073 nan 8.300 nan 0.000 0.589 251 D N 0.218 120.645 120.400 0.046 0.000 2.087 251 D HA -0.209 4.429 4.640 -0.003 0.000 0.192 251 D C 2.435 178.700 176.300 -0.058 0.000 0.993 251 D CA 2.183 56.166 54.000 -0.028 0.000 0.828 251 D CB -0.201 40.602 40.800 0.005 0.000 0.968 251 D HN 0.405 nan 8.370 nan 0.000 0.448 252 S N 0.631 116.318 115.700 -0.020 0.000 2.338 252 S HA -0.149 4.319 4.470 -0.003 0.000 0.218 252 S C 2.219 176.813 174.600 -0.010 0.000 1.032 252 S CA 0.730 58.915 58.200 -0.025 0.000 0.999 252 S CB -0.580 62.612 63.200 -0.014 0.000 0.905 252 S HN 0.129 nan 8.310 nan 0.000 0.439 253 I N 2.184 122.763 120.570 0.015 0.000 2.145 253 I HA -0.204 3.964 4.170 -0.003 0.000 0.244 253 I C 2.876 178.961 176.117 -0.052 0.000 1.075 253 I CA 0.480 61.801 61.300 0.034 0.000 1.332 253 I CB -1.939 36.043 38.000 -0.031 0.000 1.033 253 I HN 0.572 nan 8.210 nan 0.000 0.410 254 C N 0.574 119.711 119.300 -0.271 0.000 2.432 254 C HA -0.043 4.415 4.460 -0.003 0.000 0.282 254 C C 2.364 177.273 174.990 -0.135 0.000 1.388 254 C CA 1.018 59.820 59.018 -0.359 0.000 1.777 254 C CB -1.159 26.200 27.740 -0.636 0.000 1.882 254 C HN 0.526 nan 8.230 nan 0.000 0.520 255 N N -0.175 118.475 118.700 -0.083 0.000 2.325 255 N HA 0.089 4.827 4.740 -0.003 0.000 0.220 255 N C 0.599 176.082 175.510 -0.045 0.000 1.176 255 N CA -0.014 52.997 53.050 -0.065 0.000 0.861 255 N CB -0.461 37.977 38.487 -0.083 0.000 1.230 255 N HN 0.483 nan 8.380 nan 0.000 0.479 256 N N 1.972 120.657 118.700 -0.025 0.000 2.261 256 N HA -0.155 4.583 4.740 -0.003 0.000 0.229 256 N C 1.035 176.551 175.510 0.011 0.000 1.310 256 N CA 1.310 54.333 53.050 -0.045 0.000 0.827 256 N CB 0.439 38.964 38.487 0.064 0.000 0.970 256 N HN 0.302 nan 8.380 nan 0.000 0.419 257 K N -2.641 117.749 120.400 -0.016 0.000 1.960 257 K HA -0.038 4.280 4.320 -0.003 0.000 0.118 257 K C 1.313 177.852 176.600 -0.102 0.000 2.331 257 K CA -0.129 56.092 56.287 -0.110 0.000 1.182 257 K CB -0.909 31.413 32.500 -0.297 0.000 2.595 257 K HN 0.359 nan 8.250 nan 0.000 0.428 258 W N 1.412 122.551 121.300 -0.268 0.000 2.316 258 W HA -0.099 4.560 4.660 -0.001 0.000 0.279 258 W C 0.632 176.892 176.519 -0.432 0.000 1.208 258 W CA 0.925 58.015 57.345 -0.425 0.000 1.182 258 W CB -0.681 28.358 29.460 -0.703 0.000 1.134 258 W HN 0.083 nan 8.180 nan 0.000 0.560 259 F N 0.401 120.477 119.950 0.209 0.000 2.986 259 F HA 0.204 4.729 4.527 -0.003 0.000 0.297 259 F C 0.233 176.082 175.800 0.081 0.000 1.210 259 F CA -0.122 57.957 58.000 0.132 0.000 1.346 259 F CB -0.593 38.467 39.000 0.101 0.000 1.007 259 F HN -0.366 nan 8.300 nan 0.000 0.512 260 T N -1.417 113.247 114.554 0.183 0.000 3.135 260 T HA 0.311 4.659 4.350 -0.003 0.000 0.357 260 T C -1.144 173.615 174.700 0.098 0.000 1.112 260 T CA -0.759 61.413 62.100 0.120 0.000 1.290 260 T CB 0.699 69.613 68.868 0.077 0.000 1.018 260 T HN -0.096 nan 8.240 nan 0.000 0.527 261 D N 2.048 122.510 120.400 0.103 0.000 2.454 261 D HA 0.496 5.134 4.640 -0.003 0.000 0.247 261 D C -0.566 175.799 176.300 0.109 0.000 1.129 261 D CA -0.308 53.748 54.000 0.093 0.000 0.877 261 D CB 1.576 42.415 40.800 0.065 0.000 1.082 261 D HN 0.260 nan 8.370 nan 0.000 0.537 262 T N 0.749 115.378 114.554 0.124 0.000 2.928 262 T HA 0.334 4.682 4.350 -0.003 0.000 0.296 262 T C -0.166 174.581 174.700 0.079 0.000 1.000 262 T CA -0.698 61.472 62.100 0.117 0.000 0.989 262 T CB 1.271 70.230 68.868 0.151 0.000 1.005 262 T HN 0.095 nan 8.240 nan 0.000 0.442 263 S N 3.699 119.428 115.700 0.047 0.000 2.533 263 S HA 0.354 4.822 4.470 -0.003 0.000 0.282 263 S C 0.179 174.804 174.600 0.042 0.000 1.304 263 S CA -0.653 57.575 58.200 0.047 0.000 1.063 263 S CB 0.156 63.341 63.200 -0.025 0.000 0.881 263 S HN 0.506 nan 8.310 nan 0.000 0.493 264 I N 3.857 124.489 120.570 0.104 0.000 2.362 264 I HA 0.417 4.585 4.170 -0.003 0.000 0.289 264 I C -0.441 175.792 176.117 0.194 0.000 0.994 264 I CA -0.322 61.038 61.300 0.099 0.000 1.158 264 I CB 0.992 39.042 38.000 0.083 0.000 1.315 264 I HN 0.520 nan 8.210 nan 0.000 0.451 265 I N 6.976 127.635 120.570 0.148 0.000 2.436 265 I HA 0.356 4.524 4.170 -0.003 0.000 0.289 265 I C -0.735 175.494 176.117 0.187 0.000 1.010 265 I CA -0.762 60.654 61.300 0.193 0.000 1.098 265 I CB 2.540 40.599 38.000 0.099 0.000 1.266 265 I HN 0.374 nan 8.210 nan 0.000 0.434 266 L N 6.932 128.302 121.223 0.244 0.000 2.325 266 L HA 0.594 4.932 4.340 -0.003 0.000 0.281 266 L C -1.540 175.496 176.870 0.276 0.000 1.004 266 L CA -0.021 54.928 54.840 0.181 0.000 0.823 266 L CB 0.879 42.951 42.059 0.022 0.000 1.236 266 L HN 0.232 nan 8.230 nan 0.000 0.415 267 F N 5.819 125.759 119.950 -0.017 0.000 2.415 267 F HA 0.519 5.044 4.527 -0.003 0.000 0.348 267 F C -0.285 175.417 175.800 -0.165 0.000 1.119 267 F CA -0.911 57.054 58.000 -0.058 0.000 1.069 267 F CB 1.570 40.557 39.000 -0.021 0.000 1.124 267 F HN 0.294 nan 8.300 nan 0.000 0.472 268 L N 4.483 125.615 121.223 -0.152 0.000 2.345 268 L HA 0.384 4.722 4.340 -0.003 0.000 0.274 268 L C -0.555 176.202 176.870 -0.188 0.000 0.999 268 L CA -0.536 54.137 54.840 -0.277 0.000 0.849 268 L CB 1.366 43.051 42.059 -0.622 0.000 1.220 268 L HN 0.502 nan 8.230 nan 0.000 0.422 269 N N 2.741 121.387 118.700 -0.091 0.000 2.335 269 N HA 0.410 5.148 4.740 -0.003 0.000 0.304 269 N C -0.109 175.400 175.510 -0.001 0.000 1.135 269 N CA -0.428 52.605 53.050 -0.028 0.000 0.817 269 N CB 1.626 40.111 38.487 -0.003 0.000 1.294 269 N HN 0.407 nan 8.380 nan 0.000 0.497 270 K N -0.070 120.345 120.400 0.025 0.000 3.423 270 K HA -0.181 4.137 4.320 -0.003 0.000 0.306 270 K C -0.526 176.137 176.600 0.106 0.000 1.331 270 K CA 0.429 56.744 56.287 0.047 0.000 0.905 270 K CB -0.696 31.827 32.500 0.037 0.000 1.332 270 K HN 0.607 nan 8.250 nan 0.000 0.473 271 K N 2.135 122.612 120.400 0.129 0.000 3.196 271 K HA -0.159 4.159 4.320 -0.003 0.000 0.215 271 K C -0.693 175.963 176.600 0.093 0.000 0.670 271 K CA 1.474 57.863 56.287 0.170 0.000 1.041 271 K CB -0.683 31.953 32.500 0.227 0.000 0.880 271 K HN 0.238 nan 8.250 nan 0.000 0.319 272 D N 0.491 120.932 120.400 0.069 0.000 2.896 272 D HA 0.271 4.909 4.640 -0.003 0.000 0.241 272 D C 0.009 176.355 176.300 0.077 0.000 1.188 272 D CA -0.760 53.279 54.000 0.065 0.000 0.879 272 D CB 0.635 41.449 40.800 0.023 0.000 1.553 272 D HN 0.228 nan 8.370 nan 0.000 0.515 273 L N 1.400 122.683 121.223 0.101 0.000 2.653 273 L HA -0.089 4.249 4.340 -0.003 0.000 0.659 273 L C -0.873 176.129 176.870 0.219 0.000 1.327 273 L CA -0.132 54.779 54.840 0.117 0.000 1.226 273 L CB -2.320 39.793 42.059 0.089 0.000 2.063 273 L HN 0.565 nan 8.230 nan 0.000 0.842 274 F N 0.183 120.199 119.950 0.111 0.000 1.753 274 F HA 0.066 4.591 4.527 -0.003 0.000 0.316 274 F C 1.726 177.633 175.800 0.178 0.000 1.113 274 F CA 0.726 58.840 58.000 0.189 0.000 1.244 274 F CB 0.141 39.278 39.000 0.228 0.000 1.722 274 F HN 0.191 nan 8.300 nan 0.000 0.357 275 E N 0.898 121.244 120.200 0.242 0.000 2.501 275 E HA -0.144 4.204 4.350 -0.003 0.000 0.203 275 E C 0.807 177.383 176.600 -0.039 0.000 1.072 275 E CA 1.750 58.158 56.400 0.013 0.000 0.885 275 E CB -0.058 29.545 29.700 -0.161 0.000 0.813 275 E HN 0.570 nan 8.360 nan 0.000 0.556 276 E N -0.539 119.654 120.200 -0.010 0.000 2.702 276 E HA 0.031 4.379 4.350 -0.003 0.000 0.225 276 E C -0.194 176.391 176.600 -0.024 0.000 0.942 276 E CA 0.055 56.442 56.400 -0.022 0.000 1.210 276 E CB 0.737 30.432 29.700 -0.009 0.000 1.143 276 E HN 0.267 nan 8.360 nan 0.000 0.544 277 K N 0.825 121.211 120.400 -0.022 0.000 2.811 277 K HA 0.284 4.602 4.320 -0.003 0.000 0.217 277 K C 0.987 177.581 176.600 -0.009 0.000 1.115 277 K CA -0.023 56.252 56.287 -0.019 0.000 1.179 277 K CB 0.390 32.874 32.500 -0.026 0.000 0.994 277 K HN -0.100 nan 8.250 nan 0.000 0.464 278 I N 1.084 121.609 120.570 -0.075 0.000 4.070 278 I HA -0.011 4.157 4.170 -0.003 0.000 0.328 278 I C 0.955 177.046 176.117 -0.044 0.000 1.298 278 I CA 0.356 61.584 61.300 -0.120 0.000 1.173 278 I CB 0.388 38.244 38.000 -0.239 0.000 1.051 278 I HN 0.088 nan 8.210 nan 0.000 0.409 279 K N 0.667 121.052 120.400 -0.025 0.000 2.444 279 K HA 0.116 4.434 4.320 -0.003 0.000 0.193 279 K C 0.994 177.592 176.600 -0.004 0.000 1.024 279 K CA 0.405 56.686 56.287 -0.009 0.000 1.077 279 K CB 0.005 32.496 32.500 -0.014 0.000 0.833 279 K HN 0.301 nan 8.250 nan 0.000 0.517 280 K N -0.187 120.212 120.400 -0.001 0.000 2.464 280 K HA 0.198 4.516 4.320 -0.003 0.000 0.206 280 K C 0.355 176.965 176.600 0.017 0.000 1.186 280 K CA -0.141 56.145 56.287 -0.001 0.000 0.990 280 K CB 0.970 33.459 32.500 -0.019 0.000 1.003 280 K HN -0.137 nan 8.250 nan 0.000 0.562 281 S N 2.104 117.834 115.700 0.050 0.000 2.621 281 S HA 0.592 5.060 4.470 -0.003 0.000 0.302 281 S C -2.690 172.000 174.600 0.149 0.000 1.093 281 S CA -1.513 56.740 58.200 0.088 0.000 1.017 281 S CB 2.037 65.302 63.200 0.109 0.000 1.077 281 S HN 0.026 nan 8.310 nan 0.000 0.517 282 P HA 0.350 nan 4.420 nan 0.000 0.304 282 P C -0.094 177.292 177.300 0.143 0.000 1.330 282 P CA -0.640 62.546 63.100 0.143 0.000 1.137 282 P CB 1.813 33.578 31.700 0.109 0.000 1.658 283 L N 1.776 123.012 121.223 0.021 0.000 2.362 283 L HA -0.056 4.282 4.340 -0.003 0.000 0.219 283 L C 1.983 178.887 176.870 0.055 0.000 1.134 283 L CA 2.456 57.241 54.840 -0.092 0.000 0.807 283 L CB -1.680 40.098 42.059 -0.469 0.000 0.927 283 L HN 0.482 nan 8.230 nan 0.000 0.447 284 T N -3.854 110.786 114.554 0.143 0.000 3.155 284 T HA -0.058 4.290 4.350 -0.003 0.000 0.264 284 T C 1.761 176.544 174.700 0.139 0.000 1.160 284 T CA 0.739 62.945 62.100 0.177 0.000 1.075 284 T CB -0.552 68.419 68.868 0.170 0.000 0.921 284 T HN 0.363 nan 8.240 nan 0.000 0.533 285 I N -0.211 120.432 120.570 0.122 0.000 2.876 285 I HA 0.056 4.224 4.170 -0.003 0.000 0.264 285 I C 2.568 178.736 176.117 0.086 0.000 1.204 285 I CA 0.292 61.653 61.300 0.102 0.000 1.485 285 I CB -0.512 37.553 38.000 0.108 0.000 1.103 285 I HN 0.479 nan 8.210 nan 0.000 0.446 286 C N -0.016 119.314 119.300 0.050 0.000 2.480 286 C HA 0.106 4.564 4.460 -0.003 0.000 0.304 286 C C 0.695 175.688 174.990 0.004 0.000 1.399 286 C CA 0.022 59.012 59.018 -0.046 0.000 1.900 286 C CB -0.144 27.401 27.740 -0.326 0.000 2.194 286 C HN 0.299 nan 8.230 nan 0.000 0.550 287 Y N 1.334 121.724 120.300 0.150 0.000 2.464 287 Y HA 0.396 4.944 4.550 -0.003 0.000 0.326 287 Y C -2.117 173.880 175.900 0.161 0.000 0.969 287 Y CA -2.476 55.730 58.100 0.178 0.000 1.270 287 Y CB 0.687 39.253 38.460 0.177 0.000 1.103 287 Y HN 0.230 nan 8.280 nan 0.000 0.491 288 P HA -0.047 nan 4.420 nan 0.000 0.226 288 P C 0.664 178.059 177.300 0.159 0.000 1.160 288 P CA 0.507 63.713 63.100 0.177 0.000 0.837 288 P CB 0.459 32.233 31.700 0.124 0.000 0.860 289 E N 1.109 121.406 120.200 0.161 0.000 2.665 289 E HA -0.230 4.118 4.350 -0.003 0.000 0.272 289 E C -0.308 176.452 176.600 0.266 0.000 1.429 289 E CA 0.153 56.654 56.400 0.169 0.000 1.219 289 E CB -0.713 29.082 29.700 0.158 0.000 0.952 289 E HN 0.172 nan 8.360 nan 0.000 0.556 290 Y N -2.067 118.233 120.300 -0.001 0.000 2.984 290 Y HA -0.176 4.372 4.550 -0.004 0.000 0.132 290 Y C 0.035 175.824 175.900 -0.184 0.000 1.924 290 Y CA 0.493 58.464 58.100 -0.215 0.000 0.976 290 Y CB -1.439 36.876 38.460 -0.242 0.000 1.560 290 Y HN 0.605 nan 8.280 nan 0.000 0.353 291 A N 2.820 125.364 122.820 -0.460 0.000 2.412 291 A HA 0.576 4.894 4.320 -0.003 0.000 0.253 291 A C 1.400 178.604 177.584 -0.633 0.000 1.334 291 A CA 0.446 52.178 52.037 -0.507 0.000 0.929 291 A CB -0.762 18.069 19.000 -0.281 0.000 0.983 291 A HN 1.092 nan 8.150 nan 0.000 0.508 292 G N -0.826 107.300 108.800 -1.124 0.000 2.563 292 G HA2 0.419 4.377 3.960 -0.003 0.000 0.283 292 G HA3 0.419 4.377 3.960 -0.003 0.000 0.283 292 G C 0.174 174.728 174.900 -0.577 0.000 1.309 292 G CA -0.214 44.444 45.100 -0.736 0.000 1.022 292 G HN 0.282 nan 8.290 nan 0.000 0.501 293 S N -0.290 115.256 115.700 -0.256 0.000 2.603 293 S HA 0.144 4.612 4.470 -0.003 0.000 0.268 293 S C 0.278 174.890 174.600 0.020 0.000 1.317 293 S CA -0.475 57.661 58.200 -0.105 0.000 1.012 293 S CB 0.440 63.612 63.200 -0.046 0.000 0.926 293 S HN 0.520 nan 8.310 nan 0.000 0.539 294 N N 2.921 121.657 118.700 0.060 0.000 2.415 294 N HA 0.255 4.993 4.740 -0.003 0.000 0.246 294 N C -0.396 175.149 175.510 0.058 0.000 1.078 294 N CA -0.092 53.015 53.050 0.096 0.000 0.942 294 N CB 0.754 39.286 38.487 0.075 0.000 1.140 294 N HN 0.693 nan 8.380 nan 0.000 0.501 295 T N -1.803 112.796 114.554 0.074 0.000 2.886 295 T HA 0.071 4.419 4.350 -0.003 0.000 0.330 295 T C 0.457 175.226 174.700 0.114 0.000 1.488 295 T CA -0.767 61.380 62.100 0.077 0.000 1.054 295 T CB 0.969 69.875 68.868 0.063 0.000 1.348 295 T HN 0.303 nan 8.240 nan 0.000 0.489 296 Y N 1.874 122.183 120.300 0.015 0.000 2.097 296 Y HA -0.091 4.457 4.550 -0.003 0.000 0.282 296 Y C 2.226 178.161 175.900 0.059 0.000 1.152 296 Y CA 2.461 60.588 58.100 0.044 0.000 1.136 296 Y CB -0.544 37.934 38.460 0.031 0.000 0.975 296 Y HN 0.889 nan 8.280 nan 0.000 0.498 297 E N 0.178 120.385 120.200 0.013 0.000 2.169 297 E HA -0.254 4.094 4.350 -0.003 0.000 0.202 297 E C 1.999 178.584 176.600 -0.026 0.000 1.016 297 E CA 2.125 58.495 56.400 -0.050 0.000 0.817 297 E CB -0.192 29.516 29.700 0.013 0.000 0.736 297 E HN 0.663 nan 8.360 nan 0.000 0.462 298 E N -0.501 119.722 120.200 0.038 0.000 2.162 298 E HA 0.123 4.471 4.350 -0.003 0.000 0.193 298 E C 2.137 178.838 176.600 0.169 0.000 0.953 298 E CA 0.482 56.938 56.400 0.092 0.000 0.849 298 E CB -0.035 29.718 29.700 0.089 0.000 0.810 298 E HN 0.240 nan 8.360 nan 0.000 0.470 299 A N 1.932 124.852 122.820 0.166 0.000 1.865 299 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 299 A C 2.408 180.037 177.584 0.075 0.000 1.191 299 A CA 1.941 54.045 52.037 0.111 0.000 0.623 299 A CB -0.734 18.294 19.000 0.046 0.000 0.826 299 A HN 0.268 nan 8.150 nan 0.000 0.444 300 A N -0.559 122.268 122.820 0.013 0.000 2.070 300 A HA 0.204 4.522 4.320 -0.003 0.000 0.220 300 A C 2.307 179.922 177.584 0.051 0.000 1.159 300 A CA 1.836 53.861 52.037 -0.019 0.000 0.656 300 A CB -0.726 18.176 19.000 -0.163 0.000 0.800 300 A HN 1.064 nan 8.150 nan 0.000 0.453 301 A N -2.025 120.827 122.820 0.054 0.000 2.016 301 A HA 0.042 4.360 4.320 -0.003 0.000 0.217 301 A C 1.976 179.637 177.584 0.128 0.000 1.162 301 A CA 1.308 53.394 52.037 0.082 0.000 0.662 301 A CB -0.520 18.518 19.000 0.064 0.000 0.812 301 A HN 0.683 nan 8.150 nan 0.000 0.450 302 Y N 0.288 120.607 120.300 0.032 0.000 2.448 302 Y HA 0.087 4.636 4.550 -0.003 0.000 0.289 302 Y C 1.775 177.651 175.900 -0.041 0.000 1.114 302 Y CA 0.832 58.942 58.100 0.016 0.000 1.235 302 Y CB -0.047 38.444 38.460 0.051 0.000 1.045 302 Y HN 0.244 nan 8.280 nan 0.000 0.554 303 I N -0.017 120.609 120.570 0.093 0.000 2.394 303 I HA -0.314 3.854 4.170 -0.003 0.000 0.251 303 I C 2.286 178.440 176.117 0.062 0.000 1.136 303 I CA 1.271 62.607 61.300 0.060 0.000 1.425 303 I CB -0.512 37.546 38.000 0.096 0.000 1.079 303 I HN 0.309 nan 8.210 nan 0.000 0.425 304 Q N -0.037 119.787 119.800 0.040 0.000 2.096 304 Q HA -0.239 4.099 4.340 -0.003 0.000 0.204 304 Q C 2.350 178.354 176.000 0.007 0.000 0.982 304 Q CA 1.797 57.605 55.803 0.010 0.000 0.850 304 Q CB -0.086 28.674 28.738 0.037 0.000 0.901 304 Q HN 0.566 nan 8.270 nan 0.000 0.422 305 C N 0.132 119.410 119.300 -0.038 0.000 2.634 305 C HA 0.063 4.521 4.460 -0.003 0.000 0.268 305 C C 1.927 176.853 174.990 -0.107 0.000 1.322 305 C CA -0.146 58.836 59.018 -0.060 0.000 1.737 305 C CB -0.164 27.531 27.740 -0.075 0.000 1.976 305 C HN 0.473 nan 8.230 nan 0.000 0.547 306 Q N -0.871 118.831 119.800 -0.162 0.000 2.444 306 Q HA 0.060 4.398 4.340 -0.003 0.000 0.206 306 Q C 1.085 177.017 176.000 -0.115 0.000 0.948 306 Q CA 0.942 56.633 55.803 -0.187 0.000 0.946 306 Q CB 0.036 28.584 28.738 -0.316 0.000 1.027 306 Q HN 0.684 nan 8.270 nan 0.000 0.513 307 F N 0.708 120.579 119.950 -0.131 0.000 2.553 307 F HA 0.103 4.628 4.527 -0.004 0.000 0.282 307 F C 1.545 177.321 175.800 -0.039 0.000 1.089 307 F CA 0.162 58.088 58.000 -0.123 0.000 1.411 307 F CB 0.623 39.449 39.000 -0.291 0.000 1.125 307 F HN -0.028 nan 8.300 nan 0.000 0.610 308 E N 0.216 120.488 120.200 0.119 0.000 2.505 308 E HA -0.147 4.201 4.350 -0.003 0.000 0.197 308 E C 0.849 177.487 176.600 0.063 0.000 1.111 308 E CA 0.415 56.874 56.400 0.097 0.000 0.887 308 E CB -0.079 29.641 29.700 0.033 0.000 0.913 308 E HN 0.319 nan 8.360 nan 0.000 0.517 309 D N 0.053 120.478 120.400 0.041 0.000 2.394 309 D HA -0.054 4.584 4.640 -0.003 0.000 0.226 309 D C 1.278 177.589 176.300 0.017 0.000 0.990 309 D CA 0.146 54.150 54.000 0.008 0.000 0.902 309 D CB 0.187 40.967 40.800 -0.033 0.000 1.038 309 D HN 0.076 nan 8.370 nan 0.000 0.499 310 L N 1.465 122.707 121.223 0.032 0.000 2.963 310 L HA -0.046 4.292 4.340 -0.003 0.000 0.255 310 L C 0.665 177.547 176.870 0.020 0.000 1.177 310 L CA 0.365 55.222 54.840 0.028 0.000 0.865 310 L CB -1.972 40.117 42.059 0.051 0.000 1.073 310 L HN 0.009 nan 8.230 nan 0.000 0.460 311 N N 1.154 119.866 118.700 0.021 0.000 2.455 311 N HA 0.124 4.862 4.740 -0.003 0.000 0.280 311 N C 0.472 175.974 175.510 -0.015 0.000 1.055 311 N CA -0.140 52.908 53.050 -0.004 0.000 0.961 311 N CB 0.950 39.440 38.487 0.005 0.000 1.121 311 N HN 0.135 nan 8.380 nan 0.000 0.476 312 K N 2.214 122.599 120.400 -0.026 0.000 2.372 312 K HA 0.265 4.583 4.320 -0.003 0.000 0.200 312 K C -0.262 176.325 176.600 -0.021 0.000 1.022 312 K CA -0.006 56.267 56.287 -0.023 0.000 1.125 312 K CB 0.604 33.087 32.500 -0.028 0.000 0.855 312 K HN 0.303 nan 8.250 nan 0.000 0.524 313 R N 1.292 121.781 120.500 -0.018 0.000 2.483 313 R HA 0.181 4.519 4.340 -0.003 0.000 0.303 313 R C -0.436 175.857 176.300 -0.011 0.000 0.987 313 R CA -0.423 55.669 56.100 -0.013 0.000 0.881 313 R CB 1.192 31.485 30.300 -0.011 0.000 1.177 313 R HN 0.107 nan 8.270 nan 0.000 0.451 314 K N 0.226 120.620 120.400 -0.010 0.000 2.676 314 K HA 0.205 4.523 4.320 -0.003 0.000 0.205 314 K C 0.251 176.846 176.600 -0.009 0.000 1.084 314 K CA -0.477 55.805 56.287 -0.010 0.000 1.057 314 K CB 0.936 33.428 32.500 -0.013 0.000 0.791 314 K HN 0.292 nan 8.250 nan 0.000 0.484 315 D N 1.390 121.786 120.400 -0.006 0.000 2.269 315 D HA -0.047 4.591 4.640 -0.003 0.000 0.208 315 D C 0.454 176.753 176.300 -0.001 0.000 0.963 315 D CA 1.244 55.242 54.000 -0.004 0.000 0.864 315 D CB 0.607 41.406 40.800 -0.003 0.000 0.936 315 D HN 0.292 nan 8.370 nan 0.000 0.505 316 T N -1.437 113.117 114.554 0.000 0.000 2.969 316 T HA 0.105 4.453 4.350 -0.003 0.000 0.250 316 T C 0.959 175.667 174.700 0.013 0.000 1.021 316 T CA -0.137 61.968 62.100 0.007 0.000 1.003 316 T CB 1.355 70.227 68.868 0.007 0.000 1.040 316 T HN -0.201 nan 8.240 nan 0.000 0.492 317 K N 2.335 122.740 120.400 0.008 0.000 2.756 317 K HA 0.346 4.664 4.320 -0.003 0.000 0.218 317 K C -1.064 175.539 176.600 0.006 0.000 1.057 317 K CA -0.024 56.272 56.287 0.016 0.000 1.056 317 K CB 1.581 34.088 32.500 0.011 0.000 1.235 317 K HN 0.446 nan 8.250 nan 0.000 0.547 318 E N 2.911 123.115 120.200 0.007 0.000 2.267 318 E HA 0.534 4.882 4.350 -0.003 0.000 0.258 318 E C -0.734 175.819 176.600 -0.077 0.000 1.074 318 E CA -0.633 55.736 56.400 -0.051 0.000 0.915 318 E CB 1.106 30.767 29.700 -0.065 0.000 1.186 318 E HN 0.427 nan 8.360 nan 0.000 0.439 319 I N 1.579 122.000 120.570 -0.249 0.000 2.752 319 I HA 0.257 4.425 4.170 -0.003 0.000 0.295 319 I C -1.610 174.342 176.117 -0.275 0.000 1.219 319 I CA -0.779 60.456 61.300 -0.109 0.000 1.030 319 I CB 1.908 39.901 38.000 -0.011 0.000 1.259 319 I HN 0.591 nan 8.210 nan 0.000 0.423 320 Y N 3.047 123.384 120.300 0.061 0.000 2.426 320 Y HA 0.352 4.899 4.550 -0.004 0.000 0.325 320 Y C 0.044 175.986 175.900 0.071 0.000 0.989 320 Y CA -0.810 57.322 58.100 0.053 0.000 1.284 320 Y CB 1.900 40.422 38.460 0.104 0.000 1.104 320 Y HN 0.321 nan 8.280 nan 0.000 0.481 321 T N 3.865 118.452 114.554 0.056 0.000 2.856 321 T HA 0.360 4.708 4.350 -0.003 0.000 0.292 321 T C -0.442 174.106 174.700 -0.254 0.000 0.980 321 T CA -0.450 61.629 62.100 -0.034 0.000 1.091 321 T CB 0.360 69.167 68.868 -0.102 0.000 0.936 321 T HN 0.538 nan 8.240 nan 0.000 0.503 322 H N 0.851 119.896 119.070 -0.042 0.000 2.946 322 H HA 0.437 4.991 4.556 -0.003 0.000 0.365 322 H C -1.282 173.905 175.328 -0.235 0.000 1.197 322 H CA -0.737 55.262 56.048 -0.081 0.000 1.131 322 H CB 1.670 31.325 29.762 -0.179 0.000 1.849 322 H HN 0.453 nan 8.280 nan 0.000 0.555 323 F N 1.218 121.186 119.950 0.029 0.000 2.467 323 F HA 0.337 4.862 4.527 -0.003 0.000 0.336 323 F C 0.338 176.111 175.800 -0.046 0.000 1.123 323 F CA -0.427 57.558 58.000 -0.026 0.000 0.964 323 F CB 2.113 41.113 39.000 0.000 0.000 1.136 323 F HN 0.398 nan 8.300 nan 0.000 0.447 324 T N -0.516 114.050 114.554 0.021 0.000 2.909 324 T HA 0.378 4.726 4.350 -0.003 0.000 0.299 324 T C -1.225 173.474 174.700 -0.001 0.000 1.073 324 T CA -0.915 61.156 62.100 -0.048 0.000 0.999 324 T CB 1.272 70.023 68.868 -0.195 0.000 1.098 324 T HN 0.740 nan 8.240 nan 0.000 0.477 325 C N 3.463 122.762 119.300 -0.001 0.000 2.176 325 C HA 0.761 5.219 4.460 -0.003 0.000 0.329 325 C C 1.937 176.910 174.990 -0.029 0.000 1.113 325 C CA -0.058 58.956 59.018 -0.007 0.000 1.562 325 C CB -1.742 25.997 27.740 -0.002 0.000 2.040 325 C HN 1.112 nan 8.230 nan 0.000 0.460 326 A N 3.901 126.703 122.820 -0.030 0.000 2.131 326 A HA -0.116 4.202 4.320 -0.003 0.000 0.220 326 A C 2.136 179.681 177.584 -0.065 0.000 1.158 326 A CA 2.339 54.350 52.037 -0.044 0.000 0.665 326 A CB -0.589 18.390 19.000 -0.034 0.000 0.795 326 A HN 1.125 nan 8.150 nan 0.000 0.460 327 T N -3.282 111.228 114.554 -0.073 0.000 3.081 327 T HA 0.038 4.386 4.350 -0.003 0.000 0.255 327 T C 0.482 175.129 174.700 -0.088 0.000 1.113 327 T CA 0.281 62.323 62.100 -0.097 0.000 1.082 327 T CB -0.217 68.575 68.868 -0.126 0.000 0.939 327 T HN 0.269 nan 8.240 nan 0.000 0.506 328 D N 2.454 122.814 120.400 -0.066 0.000 2.349 328 D HA 0.106 4.744 4.640 -0.003 0.000 0.266 328 D C 0.634 176.898 176.300 -0.061 0.000 1.293 328 D CA 0.211 54.177 54.000 -0.057 0.000 0.926 328 D CB 1.093 41.868 40.800 -0.042 0.000 1.090 328 D HN 0.148 nan 8.370 nan 0.000 0.502 329 T N 3.533 118.047 114.554 -0.068 0.000 3.118 329 T HA -0.108 4.240 4.350 -0.003 0.000 0.269 329 T C 1.210 175.868 174.700 -0.070 0.000 1.166 329 T CA 1.019 63.071 62.100 -0.080 0.000 1.073 329 T CB 0.253 69.068 68.868 -0.088 0.000 0.884 329 T HN 0.441 nan 8.240 nan 0.000 0.550 330 K N -0.718 119.655 120.400 -0.045 0.000 2.589 330 K HA 0.201 4.519 4.320 -0.003 0.000 0.218 330 K C 1.506 178.110 176.600 0.007 0.000 1.468 330 K CA -0.194 56.081 56.287 -0.020 0.000 1.002 330 K CB 0.128 32.615 32.500 -0.022 0.000 1.200 330 K HN 0.163 nan 8.250 nan 0.000 0.614 331 N N 1.523 120.218 118.700 -0.008 0.000 2.142 331 N HA -0.097 4.641 4.740 -0.003 0.000 0.186 331 N C 1.504 177.036 175.510 0.037 0.000 1.023 331 N CA 0.949 54.011 53.050 0.021 0.000 0.852 331 N CB 0.298 38.784 38.487 -0.002 0.000 0.998 331 N HN -0.142 nan 8.380 nan 0.000 0.424 332 V N 0.912 120.816 119.914 -0.016 0.000 3.078 332 V HA -0.120 3.998 4.120 -0.003 0.000 0.265 332 V C 2.112 178.189 176.094 -0.029 0.000 1.122 332 V CA 1.259 63.537 62.300 -0.037 0.000 1.141 332 V CB -0.169 31.607 31.823 -0.079 0.000 0.735 332 V HN 0.371 nan 8.190 nan 0.000 0.498 333 Q N -1.345 118.450 119.800 -0.008 0.000 2.324 333 Q HA -0.013 4.325 4.340 -0.003 0.000 0.207 333 Q C 2.027 178.086 176.000 0.098 0.000 0.928 333 Q CA 0.674 56.475 55.803 -0.002 0.000 0.890 333 Q CB 0.098 28.828 28.738 -0.014 0.000 1.001 333 Q HN 0.641 nan 8.270 nan 0.000 0.517 334 F N 0.338 120.285 119.950 -0.005 0.000 2.269 334 F HA -0.142 4.383 4.527 -0.003 0.000 0.301 334 F C 1.541 177.353 175.800 0.020 0.000 1.082 334 F CA 0.964 58.977 58.000 0.021 0.000 1.360 334 F CB 0.227 39.237 39.000 0.016 0.000 1.041 334 F HN -0.159 nan 8.300 nan 0.000 0.512 335 V N -0.572 119.364 119.914 0.036 0.000 3.354 335 V HA -0.117 4.001 4.120 -0.003 0.000 0.258 335 V C 1.642 177.667 176.094 -0.115 0.000 1.159 335 V CA 0.874 63.086 62.300 -0.146 0.000 1.125 335 V CB -0.577 31.128 31.823 -0.196 0.000 0.774 335 V HN 0.382 nan 8.190 nan 0.000 0.464 336 F N 0.901 120.789 119.950 -0.104 0.000 2.780 336 F HA 0.063 4.588 4.527 -0.003 0.000 0.299 336 F C 1.854 177.671 175.800 0.028 0.000 1.146 336 F CA 0.859 58.839 58.000 -0.033 0.000 1.428 336 F CB 0.083 39.059 39.000 -0.040 0.000 1.115 336 F HN 0.201 nan 8.300 nan 0.000 0.583 337 D N 0.831 121.236 120.400 0.008 0.000 2.197 337 D HA -0.017 4.621 4.640 -0.003 0.000 0.212 337 D C 1.054 177.320 176.300 -0.056 0.000 0.963 337 D CA 0.767 54.791 54.000 0.040 0.000 0.864 337 D CB -0.166 40.680 40.800 0.075 0.000 1.009 337 D HN 0.074 nan 8.370 nan 0.000 0.479 338 A N 1.060 123.796 122.820 -0.140 0.000 2.554 338 A HA 0.156 4.474 4.320 -0.003 0.000 0.303 338 A C -0.291 177.195 177.584 -0.163 0.000 1.416 338 A CA 0.655 52.614 52.037 -0.129 0.000 1.186 338 A CB -0.856 18.094 19.000 -0.083 0.000 0.839 338 A HN 0.215 nan 8.150 nan 0.000 0.506 339 V N 1.927 121.725 119.914 -0.195 0.000 3.199 339 V HA 0.180 4.298 4.120 -0.003 0.000 0.232 339 V C 0.618 176.462 176.094 -0.416 0.000 1.830 339 V CA 0.293 62.469 62.300 -0.206 0.000 0.838 339 V CB 0.094 31.808 31.823 -0.181 0.000 1.171 339 V HN 1.479 nan 8.190 nan 0.000 0.535 340 T N 1.897 116.299 114.554 -0.254 0.000 5.994 340 T HA -0.154 4.194 4.350 -0.003 0.000 0.274 340 T C 0.429 175.087 174.700 -0.070 0.000 2.193 340 T CA 1.337 63.368 62.100 -0.114 0.000 3.720 340 T CB -0.693 68.136 68.868 -0.065 0.000 0.819 340 T HN 0.716 nan 8.240 nan 0.000 0.963 341 D N -0.351 120.010 120.400 -0.065 0.000 2.469 341 D HA 0.452 5.090 4.640 -0.003 0.000 0.215 341 D C 1.413 177.687 176.300 -0.044 0.000 1.154 341 D CA 0.001 53.973 54.000 -0.046 0.000 0.832 341 D CB 0.713 41.496 40.800 -0.029 0.000 1.008 341 D HN 0.382 nan 8.370 nan 0.000 0.506 342 V N 0.443 120.315 119.914 -0.070 0.000 3.661 342 V HA 0.170 4.288 4.120 -0.003 0.000 0.271 342 V C 1.740 177.781 176.094 -0.087 0.000 1.315 342 V CA 0.374 62.625 62.300 -0.081 0.000 1.072 342 V CB 0.433 32.163 31.823 -0.156 0.000 0.830 342 V HN 0.184 nan 8.190 nan 0.000 0.443 343 I N -0.549 119.971 120.570 -0.083 0.000 3.684 343 I HA 0.100 4.268 4.170 -0.003 0.000 0.304 343 I C 1.635 177.718 176.117 -0.057 0.000 1.278 343 I CA 1.048 62.307 61.300 -0.069 0.000 1.272 343 I CB 0.276 38.236 38.000 -0.067 0.000 1.029 343 I HN 0.245 nan 8.210 nan 0.000 0.458 344 I N 0.667 121.207 120.570 -0.051 0.000 3.939 344 I HA -0.077 4.091 4.170 -0.003 0.000 0.313 344 I C 1.913 178.011 176.117 -0.033 0.000 1.274 344 I CA 0.415 61.686 61.300 -0.048 0.000 1.301 344 I CB 0.287 38.258 38.000 -0.049 0.000 1.105 344 I HN 0.175 nan 8.210 nan 0.000 0.427 345 K N -0.157 120.228 120.400 -0.025 0.000 2.426 345 K HA 0.141 4.459 4.320 -0.003 0.000 0.193 345 K C 0.966 177.565 176.600 -0.002 0.000 1.028 345 K CA 0.723 57.005 56.287 -0.010 0.000 1.047 345 K CB 0.073 32.573 32.500 -0.000 0.000 0.821 345 K HN 0.141 nan 8.250 nan 0.000 0.513 346 N N 0.400 119.096 118.700 -0.007 0.000 2.360 346 N HA 0.013 4.751 4.740 -0.003 0.000 0.211 346 N C 0.005 175.514 175.510 -0.001 0.000 1.147 346 N CA 0.327 53.380 53.050 0.004 0.000 0.866 346 N CB 0.380 38.877 38.487 0.018 0.000 1.206 346 N HN 0.239 nan 8.380 nan 0.000 0.478 347 N N 0.138 118.829 118.700 -0.015 0.000 2.214 347 N HA 0.169 4.906 4.740 -0.003 0.000 0.214 347 N C 0.503 176.001 175.510 -0.019 0.000 1.132 347 N CA -0.016 53.027 53.050 -0.012 0.000 0.856 347 N CB 0.615 39.095 38.487 -0.013 0.000 1.020 347 N HN -0.063 nan 8.380 nan 0.000 0.509 348 L N 0.554 121.762 121.223 -0.025 0.000 2.627 348 L HA 0.155 4.493 4.340 -0.003 0.000 0.233 348 L C 0.826 177.683 176.870 -0.022 0.000 1.144 348 L CA 0.966 55.787 54.840 -0.033 0.000 0.892 348 L CB -0.042 41.996 42.059 -0.035 0.000 1.039 348 L HN 0.043 nan 8.230 nan 0.000 0.442 349 K N -1.164 119.229 120.400 -0.011 0.000 2.397 349 K HA 0.181 4.499 4.320 -0.003 0.000 0.202 349 K C -0.116 176.484 176.600 0.000 0.000 1.022 349 K CA 0.018 56.301 56.287 -0.006 0.000 1.141 349 K CB 0.644 33.143 32.500 -0.002 0.000 0.857 349 K HN 0.091 nan 8.250 nan 0.000 0.514 350 D N 0.492 120.893 120.400 0.003 0.000 2.720 350 D HA 0.111 4.749 4.640 -0.003 0.000 0.285 350 D C -1.056 175.253 176.300 0.015 0.000 1.359 350 D CA -0.083 53.925 54.000 0.013 0.000 0.818 350 D CB 0.380 41.191 40.800 0.019 0.000 1.108 350 D HN 0.025 nan 8.370 nan 0.000 0.474 351 C N 0.669 119.972 119.300 0.006 0.000 2.322 351 C HA 0.730 5.188 4.460 -0.003 0.000 0.324 351 C C 1.131 176.139 174.990 0.031 0.000 1.249 351 C CA -0.717 58.305 59.018 0.007 0.000 1.453 351 C CB 0.765 28.485 27.740 -0.033 0.000 2.145 351 C HN 0.326 nan 8.230 nan 0.000 0.466 352 G N 2.627 111.485 108.800 0.097 0.000 2.563 352 G HA2 0.659 4.617 3.960 -0.003 0.000 0.283 352 G HA3 0.659 4.617 3.960 -0.003 0.000 0.283 352 G C -1.003 174.006 174.900 0.182 0.000 1.309 352 G CA -0.370 44.807 45.100 0.127 0.000 1.022 352 G HN 0.668 nan 8.290 nan 0.000 0.501 353 L N -0.688 120.610 121.223 0.124 0.000 2.386 353 L HA 0.640 4.978 4.340 -0.003 0.000 0.271 353 L C -1.110 175.826 176.870 0.110 0.000 0.993 353 L CA -0.521 54.389 54.840 0.117 0.000 0.819 353 L CB 2.102 44.156 42.059 -0.008 0.000 1.294 353 L HN 0.385 nan 8.230 nan 0.000 0.414 354 F N 0.000 119.881 119.950 -0.115 0.000 2.286 354 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 354 F CA 0.000 57.945 58.000 -0.091 0.000 1.383 354 F CB 0.000 38.946 39.000 -0.090 0.000 1.145 354 F HN 0.000 nan 8.300 nan 0.000 0.574