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 2r1n_1_A DATA FIRST_RESID 34 DATA SEQUENCE GDLINTVRGP IPVSEAGFTL THEHICGSSA GFLRAWPEFF GSRKALAEKA DATA SEQUENCE VRGLRHARAA GVQTIVDVST FDIGRDVRLL AEVSRAADVH IVAATGLWFD DATA SEQUENCE PPLSMRMRSV EELTQFFLRE IQHGIEDTGI RAGIIXVATT GKATPFQELV DATA SEQUENCE LKAAARASLA TGVPVTTHTS ASQRDGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTGL AARGYLVGLD RMPYSAIGLE GDASALALFG TRSWQTRALL DATA SEQUENCE IKALIDRGYK DRILVSHDWL FGFSSYVTNI MDVMDRINPD GMAFVPLRVI DATA SEQUENCE PFLREKGVPP ETLAGVTVAN PARFLSPT 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 34 G C 0.000 174.886 174.900 -0.024 0.000 0.946 34 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 35 D N 2.248 122.632 120.400 -0.026 0.000 2.382 35 D HA 0.503 5.139 4.640 -0.007 0.000 0.245 35 D C 0.600 176.876 176.300 -0.040 0.000 1.120 35 D CA 0.300 54.280 54.000 -0.033 0.000 0.890 35 D CB 1.687 42.468 40.800 -0.033 0.000 1.201 35 D HN 0.578 nan 8.370 nan 0.000 0.433 36 L N -1.045 120.151 121.223 -0.045 0.000 2.333 36 L HA 0.723 5.060 4.340 -0.007 0.000 0.263 36 L C -0.509 176.323 176.870 -0.063 0.000 1.014 36 L CA -1.181 53.627 54.840 -0.054 0.000 0.820 36 L CB 1.948 43.978 42.059 -0.047 0.000 1.352 36 L HN 0.335 nan 8.230 nan 0.000 0.421 37 I N -0.962 119.564 120.570 -0.074 0.000 2.608 37 I HA 0.505 4.671 4.170 -0.007 0.000 0.295 37 I C -0.994 175.079 176.117 -0.073 0.000 1.049 37 I CA -0.681 60.572 61.300 -0.078 0.000 1.063 37 I CB 2.146 40.096 38.000 -0.083 0.000 1.248 37 I HN 0.666 nan 8.210 nan 0.000 0.424 38 N N 3.214 121.875 118.700 -0.065 0.000 2.488 38 N HA 0.416 5.152 4.740 -0.007 0.000 0.274 38 N C -0.246 175.239 175.510 -0.042 0.000 1.111 38 N CA -0.126 52.894 53.050 -0.051 0.000 0.974 38 N CB 1.225 39.683 38.487 -0.049 0.000 1.089 38 N HN 0.845 nan 8.380 nan 0.000 0.465 39 T N -2.470 112.068 114.554 -0.026 0.000 2.910 39 T HA 0.254 4.600 4.350 -0.007 0.000 0.287 39 T C 1.263 175.970 174.700 0.012 0.000 1.050 39 T CA -0.903 61.198 62.100 0.002 0.000 1.011 39 T CB 0.919 69.808 68.868 0.035 0.000 1.195 39 T HN 0.170 nan 8.240 nan 0.000 0.540 40 V N -0.981 118.949 119.914 0.026 0.000 3.078 40 V HA 0.168 4.284 4.120 -0.007 0.000 0.265 40 V C 1.848 177.956 176.094 0.023 0.000 1.122 40 V CA 0.798 63.110 62.300 0.020 0.000 1.141 40 V CB -1.225 30.612 31.823 0.023 0.000 0.735 40 V HN 0.819 nan 8.190 nan 0.000 0.498 41 R N 0.904 121.426 120.500 0.037 0.000 2.393 41 R HA 0.517 4.853 4.340 -0.007 0.000 0.244 41 R C 0.985 177.300 176.300 0.025 0.000 0.920 41 R CA 0.541 56.663 56.100 0.036 0.000 1.076 41 R CB 0.598 30.932 30.300 0.057 0.000 1.119 41 R HN 0.733 nan 8.270 nan 0.000 0.524 42 G N 1.761 110.568 108.800 0.012 0.000 2.409 42 G HA2 -0.161 3.795 3.960 -0.007 0.000 0.421 42 G HA3 -0.161 3.795 3.960 -0.007 0.000 0.421 42 G C -2.954 171.938 174.900 -0.013 0.000 1.259 42 G CA -1.189 43.909 45.100 -0.003 0.000 1.011 42 G HN -0.075 nan 8.290 nan 0.000 0.497 43 P HA 0.542 nan 4.420 nan 0.000 0.275 43 P C -0.089 177.182 177.300 -0.048 0.000 1.227 43 P CA 0.080 63.158 63.100 -0.038 0.000 0.781 43 P CB 0.932 32.612 31.700 -0.033 0.000 0.906 44 I N -0.655 119.865 120.570 -0.084 0.000 2.828 44 I HA 0.652 4.818 4.170 -0.007 0.000 0.302 44 I C -3.012 173.043 176.117 -0.103 0.000 1.101 44 I CA -3.689 57.541 61.300 -0.118 0.000 1.031 44 I CB 2.318 40.154 38.000 -0.273 0.000 1.231 44 I HN -0.016 nan 8.210 nan 0.000 0.427 45 P HA 0.109 nan 4.420 nan 0.000 0.271 45 P C 0.979 178.232 177.300 -0.077 0.000 1.216 45 P CA -0.284 62.778 63.100 -0.062 0.000 0.771 45 P CB 1.169 32.846 31.700 -0.039 0.000 0.864 46 V N 2.683 122.561 119.914 -0.060 0.000 2.380 46 V HA -0.282 3.834 4.120 -0.007 0.000 0.251 46 V C 2.203 178.275 176.094 -0.037 0.000 1.063 46 V CA 2.839 65.108 62.300 -0.052 0.000 1.055 46 V CB -1.325 30.476 31.823 -0.037 0.000 0.657 46 V HN 0.728 nan 8.190 nan 0.000 0.455 47 S N -0.713 114.970 115.700 -0.027 0.000 2.507 47 S HA -0.138 4.328 4.470 -0.007 0.000 0.235 47 S C 1.541 176.141 174.600 -0.001 0.000 0.988 47 S CA 1.272 59.466 58.200 -0.010 0.000 0.944 47 S CB -0.370 62.826 63.200 -0.006 0.000 0.762 47 S HN 0.756 nan 8.310 nan 0.000 0.526 48 E N 0.630 120.818 120.200 -0.020 0.000 2.479 48 E HA 0.320 4.666 4.350 -0.007 0.000 0.193 48 E C 1.989 178.591 176.600 0.004 0.000 1.049 48 E CA 0.331 56.731 56.400 0.001 0.000 0.870 48 E CB -0.029 29.664 29.700 -0.012 0.000 0.944 48 E HN 0.703 nan 8.360 nan 0.000 0.492 49 A N 1.450 124.253 122.820 -0.029 0.000 1.933 49 A HA 0.057 4.373 4.320 -0.007 0.000 0.218 49 A C 1.603 179.257 177.584 0.115 0.000 1.175 49 A CA 1.322 53.365 52.037 0.011 0.000 0.628 49 A CB -0.902 18.096 19.000 -0.003 0.000 0.814 49 A HN 0.357 nan 8.150 nan 0.000 0.444 50 G N -1.259 107.596 108.800 0.092 0.000 2.574 50 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.282 50 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.282 50 G C 0.036 175.034 174.900 0.163 0.000 1.257 50 G CA 0.111 45.287 45.100 0.126 0.000 0.956 50 G HN 1.105 nan 8.290 nan 0.000 0.560 51 F N 2.786 122.763 119.950 0.044 0.000 2.557 51 F HA 0.491 5.014 4.527 -0.007 0.000 0.384 51 F C 0.870 176.704 175.800 0.057 0.000 1.057 51 F CA 0.823 58.847 58.000 0.040 0.000 1.169 51 F CB 0.299 39.316 39.000 0.028 0.000 1.070 51 F HN 0.449 nan 8.300 nan 0.000 0.554 52 T N 7.868 122.550 114.554 0.213 0.000 2.841 52 T HA 0.449 4.795 4.350 -0.007 0.000 0.285 52 T C -0.422 174.388 174.700 0.183 0.000 0.991 52 T CA -0.624 61.601 62.100 0.208 0.000 0.966 52 T CB 1.067 70.003 68.868 0.113 0.000 0.962 52 T HN 0.370 nan 8.240 nan 0.000 0.438 53 L N 3.617 124.987 121.223 0.245 0.000 2.261 53 L HA 0.320 4.656 4.340 -0.007 0.000 0.289 53 L C 1.704 178.674 176.870 0.167 0.000 1.059 53 L CA -0.555 54.423 54.840 0.229 0.000 0.816 53 L CB 0.911 43.157 42.059 0.312 0.000 1.191 53 L HN 0.845 nan 8.230 nan 0.000 0.431 54 T N -2.136 112.499 114.554 0.135 0.000 3.129 54 T HA -0.017 4.329 4.350 -0.007 0.000 0.251 54 T C 0.448 175.229 174.700 0.135 0.000 1.117 54 T CA 0.309 62.486 62.100 0.127 0.000 1.034 54 T CB -0.287 68.640 68.868 0.098 0.000 0.968 54 T HN 0.586 nan 8.240 nan 0.000 0.526 55 H N 0.716 119.819 119.070 0.056 0.000 3.108 55 H HA 0.478 5.030 4.556 -0.007 0.000 0.301 55 H C -1.108 174.222 175.328 0.003 0.000 1.139 55 H CA -0.525 55.531 56.048 0.014 0.000 1.552 55 H CB 0.562 30.354 29.762 0.050 0.000 1.663 55 H HN 0.036 nan 8.280 nan 0.000 0.517 56 E N 2.575 122.711 120.200 -0.107 0.000 2.446 56 E HA 0.345 4.691 4.350 -0.007 0.000 0.276 56 E C -0.971 175.315 176.600 -0.523 0.000 0.969 56 E CA -0.905 55.446 56.400 -0.083 0.000 0.800 56 E CB 2.116 31.855 29.700 0.066 0.000 1.341 56 E HN 0.602 nan 8.360 nan 0.000 0.460 57 H N 0.795 119.837 119.070 -0.047 0.000 2.865 57 H HA 0.294 4.847 4.556 -0.007 0.000 0.362 57 H C 0.982 176.240 175.328 -0.116 0.000 1.114 57 H CA -0.554 55.416 56.048 -0.130 0.000 1.208 57 H CB 1.778 31.394 29.762 -0.244 0.000 1.727 57 H HN 0.281 nan 8.280 nan 0.000 0.534 58 I N 0.569 121.192 120.570 0.088 0.000 2.233 58 I HA -0.114 4.052 4.170 -0.007 0.000 0.243 58 I C 1.219 177.381 176.117 0.075 0.000 1.093 58 I CA 1.182 62.590 61.300 0.181 0.000 1.380 58 I CB -0.111 37.980 38.000 0.151 0.000 1.067 58 I HN 0.351 nan 8.210 nan 0.000 0.413 59 C N 0.760 120.042 119.300 -0.030 0.000 2.642 59 C HA 0.706 5.162 4.460 -0.007 0.000 0.344 59 C C 0.330 175.200 174.990 -0.199 0.000 1.110 59 C CA -0.645 58.298 59.018 -0.126 0.000 1.298 59 C CB 0.522 28.136 27.740 -0.211 0.000 1.827 59 C HN 0.517 nan 8.230 nan 0.000 0.467 60 G N 3.992 112.617 108.800 -0.293 0.000 2.404 60 G HA2 0.538 4.494 3.960 -0.007 0.000 0.316 60 G HA3 0.538 4.494 3.960 -0.007 0.000 0.316 60 G C -0.083 174.740 174.900 -0.128 0.000 1.074 60 G CA 0.333 45.164 45.100 -0.449 0.000 0.989 60 G HN 1.021 nan 8.290 nan 0.000 0.430 61 S N 1.273 116.861 115.700 -0.187 0.000 3.642 61 S HA 0.846 5.312 4.470 -0.007 0.000 0.312 61 S C -0.167 174.322 174.600 -0.186 0.000 1.117 61 S CA -0.377 57.751 58.200 -0.121 0.000 1.104 61 S CB 1.217 64.456 63.200 0.064 0.000 1.397 61 S HN 0.568 nan 8.310 nan 0.000 0.756 62 S N 0.401 116.020 115.700 -0.136 0.000 2.564 62 S HA 0.769 5.235 4.470 -0.007 0.000 0.274 62 S C -0.763 173.796 174.600 -0.068 0.000 1.124 62 S CA -0.254 57.884 58.200 -0.104 0.000 0.869 62 S CB 1.464 64.601 63.200 -0.104 0.000 1.105 62 S HN 1.060 nan 8.310 nan 0.000 0.472 63 A N 0.654 123.337 122.820 -0.229 0.000 2.567 63 A HA 0.472 4.788 4.320 -0.007 0.000 0.240 63 A C 1.551 179.090 177.584 -0.075 0.000 1.053 63 A CA 0.780 52.593 52.037 -0.374 0.000 0.755 63 A CB -1.225 17.195 19.000 -0.967 0.000 0.978 63 A HN 2.084 nan 8.150 nan 0.000 0.507 64 G N 1.233 110.034 108.800 0.001 0.000 2.245 64 G HA2 -0.368 3.588 3.960 -0.007 0.000 0.264 64 G HA3 -0.368 3.588 3.960 -0.007 0.000 0.264 64 G C 0.833 175.827 174.900 0.157 0.000 0.985 64 G CA 1.067 46.217 45.100 0.084 0.000 0.625 64 G HN 1.274 nan 8.290 nan 0.000 0.536 65 F N 0.604 120.584 119.950 0.050 0.000 2.163 65 F HA 0.296 4.819 4.527 -0.006 0.000 0.297 65 F C 2.378 178.303 175.800 0.209 0.000 1.094 65 F CA 1.890 59.962 58.000 0.120 0.000 1.290 65 F CB -0.168 38.880 39.000 0.079 0.000 1.017 65 F HN 0.197 nan 8.300 nan 0.000 0.483 66 L N 0.929 122.367 121.223 0.358 0.000 2.131 66 L HA -0.123 4.213 4.340 -0.007 0.000 0.210 66 L C 2.485 179.445 176.870 0.151 0.000 1.092 66 L CA 1.726 56.742 54.840 0.293 0.000 0.759 66 L CB -0.936 41.220 42.059 0.162 0.000 0.903 66 L HN 0.167 nan 8.230 nan 0.000 0.435 67 R N -0.816 119.749 120.500 0.108 0.000 2.075 67 R HA -0.073 4.263 4.340 -0.007 0.000 0.232 67 R C 2.066 178.395 176.300 0.050 0.000 1.126 67 R CA 1.272 57.416 56.100 0.075 0.000 0.963 67 R CB -0.241 30.101 30.300 0.069 0.000 0.858 67 R HN 0.449 nan 8.270 nan 0.000 0.435 68 A N -0.680 122.149 122.820 0.016 0.000 1.975 68 A HA -0.079 4.237 4.320 -0.007 0.000 0.215 68 A C 0.656 178.234 177.584 -0.009 0.000 1.170 68 A CA 0.626 52.648 52.037 -0.025 0.000 0.656 68 A CB -0.074 18.895 19.000 -0.051 0.000 0.821 68 A HN 0.570 nan 8.150 nan 0.000 0.449 69 W N 0.702 121.806 121.300 -0.327 0.000 1.177 69 W HA 0.363 5.018 4.660 -0.007 0.000 0.309 69 W C -2.545 173.883 176.519 -0.153 0.000 0.863 69 W CA -2.156 54.981 57.345 -0.345 0.000 1.725 69 W CB 0.878 29.930 29.460 -0.679 0.000 1.770 69 W HN 0.134 nan 8.180 nan 0.000 0.479 70 P HA -0.207 nan 4.420 nan 0.000 0.218 70 P C 0.872 178.320 177.300 0.246 0.000 1.148 70 P CA 1.823 65.093 63.100 0.282 0.000 0.822 70 P CB 0.481 32.298 31.700 0.196 0.000 0.784 71 E N -0.808 119.500 120.200 0.180 0.000 2.265 71 E HA -0.143 4.203 4.350 -0.007 0.000 0.196 71 E C 1.656 178.182 176.600 -0.122 0.000 0.996 71 E CA 0.549 57.005 56.400 0.094 0.000 0.832 71 E CB -1.254 28.554 29.700 0.180 0.000 0.756 71 E HN 0.254 nan 8.360 nan 0.000 0.491 72 F N -0.071 119.513 119.950 -0.610 0.000 2.154 72 F HA -0.197 4.326 4.527 -0.007 0.000 0.301 72 F C 0.942 176.351 175.800 -0.652 0.000 1.087 72 F CA 1.211 58.644 58.000 -0.946 0.000 1.274 72 F CB 0.044 38.238 39.000 -1.343 0.000 1.009 72 F HN -0.022 nan 8.300 nan 0.000 0.485 73 F N 0.178 120.149 119.950 0.035 0.000 2.660 73 F HA 0.367 4.890 4.527 -0.007 0.000 0.297 73 F C 1.617 177.406 175.800 -0.019 0.000 1.132 73 F CA 0.374 58.398 58.000 0.041 0.000 1.372 73 F CB 0.022 39.112 39.000 0.150 0.000 1.003 73 F HN 0.177 nan 8.300 nan 0.000 0.524 74 G N 0.596 109.411 108.800 0.026 0.000 5.155 74 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.239 74 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.239 74 G C 0.338 175.286 174.900 0.080 0.000 1.409 74 G CA 0.279 45.399 45.100 0.033 0.000 0.927 74 G HN 0.833 nan 8.290 nan 0.000 0.710 75 S N -1.378 114.399 115.700 0.128 0.000 2.611 75 S HA 0.696 5.163 4.470 -0.007 0.000 0.268 75 S C 0.387 175.074 174.600 0.144 0.000 1.156 75 S CA 0.578 58.855 58.200 0.130 0.000 0.817 75 S CB 1.782 65.031 63.200 0.081 0.000 1.122 75 S HN 0.904 nan 8.310 nan 0.000 0.466 76 R N 1.013 121.585 120.500 0.120 0.000 2.081 76 R HA -0.062 4.274 4.340 -0.007 0.000 0.235 76 R C 2.131 178.456 176.300 0.043 0.000 1.131 76 R CA 1.791 57.937 56.100 0.076 0.000 0.960 76 R CB -0.439 29.899 30.300 0.063 0.000 0.856 76 R HN 0.762 nan 8.270 nan 0.000 0.436 77 K N -0.075 120.351 120.400 0.042 0.000 2.032 77 K HA -0.151 4.165 4.320 -0.007 0.000 0.209 77 K C 1.924 178.536 176.600 0.021 0.000 1.048 77 K CA 1.561 57.862 56.287 0.024 0.000 0.927 77 K CB -0.191 32.324 32.500 0.024 0.000 0.712 77 K HN 0.264 nan 8.250 nan 0.000 0.441 78 A N 1.343 124.187 122.820 0.039 0.000 1.877 78 A HA -0.159 4.157 4.320 -0.007 0.000 0.216 78 A C 2.058 179.666 177.584 0.040 0.000 1.186 78 A CA 1.401 53.462 52.037 0.040 0.000 0.620 78 A CB -0.658 18.376 19.000 0.057 0.000 0.822 78 A HN 0.401 nan 8.150 nan 0.000 0.443 79 L N -0.112 121.144 121.223 0.056 0.000 2.012 79 L HA -0.099 4.237 4.340 -0.007 0.000 0.210 79 L C 2.673 179.533 176.870 -0.016 0.000 1.073 79 L CA 2.330 57.188 54.840 0.029 0.000 0.748 79 L CB -0.893 41.141 42.059 -0.042 0.000 0.891 79 L HN 0.352 nan 8.230 nan 0.000 0.431 80 A N -0.787 122.018 122.820 -0.025 0.000 1.883 80 A HA -0.249 4.067 4.320 -0.007 0.000 0.217 80 A C 2.169 179.709 177.584 -0.074 0.000 1.186 80 A CA 1.939 53.949 52.037 -0.045 0.000 0.624 80 A CB -0.711 18.272 19.000 -0.028 0.000 0.822 80 A HN 0.629 nan 8.150 nan 0.000 0.444 81 E N -0.554 119.615 120.200 -0.052 0.000 2.051 81 E HA -0.222 4.124 4.350 -0.007 0.000 0.192 81 E C 2.135 178.672 176.600 -0.105 0.000 0.991 81 E CA 1.414 57.775 56.400 -0.065 0.000 0.799 81 E CB -0.161 29.518 29.700 -0.036 0.000 0.748 81 E HN 0.662 nan 8.360 nan 0.000 0.449 82 K N 0.801 121.148 120.400 -0.088 0.000 2.032 82 K HA -0.193 4.123 4.320 -0.007 0.000 0.209 82 K C 2.175 178.547 176.600 -0.380 0.000 1.048 82 K CA 1.322 57.538 56.287 -0.118 0.000 0.927 82 K CB -0.148 32.358 32.500 0.010 0.000 0.712 82 K HN 0.089 nan 8.250 nan 0.000 0.441 83 A N 0.669 123.228 122.820 -0.435 0.000 1.883 83 A HA -0.133 4.183 4.320 -0.007 0.000 0.217 83 A C 2.270 179.469 177.584 -0.642 0.000 1.186 83 A CA 1.813 53.336 52.037 -0.858 0.000 0.624 83 A CB -0.763 18.075 19.000 -0.271 0.000 0.822 83 A HN 0.194 nan 8.150 nan 0.000 0.444 84 V N -0.018 119.706 119.914 -0.317 0.000 2.287 84 V HA -0.301 3.815 4.120 -0.007 0.000 0.248 84 V C 2.670 178.640 176.094 -0.206 0.000 1.053 84 V CA 2.350 64.525 62.300 -0.208 0.000 1.027 84 V CB -0.831 30.918 31.823 -0.125 0.000 0.646 84 V HN 0.526 nan 8.190 nan 0.000 0.447 85 R N -0.069 120.304 120.500 -0.211 0.000 2.083 85 R HA -0.134 4.202 4.340 -0.007 0.000 0.237 85 R C 2.494 178.706 176.300 -0.147 0.000 1.137 85 R CA 1.632 57.644 56.100 -0.147 0.000 0.951 85 R CB -0.933 29.293 30.300 -0.123 0.000 0.851 85 R HN 0.602 nan 8.270 nan 0.000 0.434 86 G N 0.919 109.531 108.800 -0.314 0.000 2.418 86 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.217 86 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.217 86 G C 1.444 176.328 174.900 -0.027 0.000 1.158 86 G CA 0.465 45.463 45.100 -0.169 0.000 0.771 86 G HN 0.137 nan 8.290 nan 0.000 0.545 87 L N -0.416 120.708 121.223 -0.165 0.000 2.109 87 L HA 0.034 4.370 4.340 -0.007 0.000 0.207 87 L C 3.142 179.997 176.870 -0.024 0.000 1.086 87 L CA 0.625 55.453 54.840 -0.020 0.000 0.760 87 L CB -0.279 41.756 42.059 -0.041 0.000 0.910 87 L HN 0.135 nan 8.230 nan 0.000 0.437 88 R N -1.053 119.421 120.500 -0.043 0.000 2.105 88 R HA -0.222 4.114 4.340 -0.007 0.000 0.239 88 R C 2.320 178.631 176.300 0.018 0.000 1.135 88 R CA 1.521 57.607 56.100 -0.024 0.000 0.967 88 R CB -0.491 29.790 30.300 -0.031 0.000 0.861 88 R HN 0.337 nan 8.270 nan 0.000 0.442 89 H N 0.740 119.770 119.070 -0.067 0.000 2.321 89 H HA -0.019 4.533 4.556 -0.007 0.000 0.300 89 H C 1.871 177.159 175.328 -0.068 0.000 1.087 89 H CA 1.845 57.857 56.048 -0.060 0.000 1.319 89 H CB -0.280 29.453 29.762 -0.049 0.000 1.379 89 H HN 0.223 nan 8.280 nan 0.000 0.501 90 A N 0.740 123.487 122.820 -0.121 0.000 1.917 90 A HA -0.242 4.074 4.320 -0.007 0.000 0.219 90 A C 2.497 179.968 177.584 -0.188 0.000 1.182 90 A CA 1.979 53.908 52.037 -0.180 0.000 0.633 90 A CB -0.755 18.216 19.000 -0.048 0.000 0.819 90 A HN 0.512 nan 8.150 nan 0.000 0.448 91 R N -0.514 119.916 120.500 -0.117 0.000 2.073 91 R HA -0.084 4.252 4.340 -0.007 0.000 0.234 91 R C 2.323 178.545 176.300 -0.130 0.000 1.134 91 R CA 1.514 57.549 56.100 -0.109 0.000 0.952 91 R CB -0.457 29.798 30.300 -0.074 0.000 0.850 91 R HN 0.440 nan 8.270 nan 0.000 0.433 92 A N 0.551 123.299 122.820 -0.121 0.000 1.940 92 A HA -0.114 4.202 4.320 -0.007 0.000 0.219 92 A C 2.215 179.701 177.584 -0.164 0.000 1.176 92 A CA 1.739 53.710 52.037 -0.109 0.000 0.631 92 A CB -0.744 18.219 19.000 -0.061 0.000 0.814 92 A HN 0.525 nan 8.150 nan 0.000 0.446 93 A N -2.188 120.478 122.820 -0.256 0.000 2.235 93 A HA 0.401 4.717 4.320 -0.007 0.000 0.208 93 A C 1.738 179.119 177.584 -0.338 0.000 1.172 93 A CA 1.315 53.173 52.037 -0.298 0.000 0.786 93 A CB -0.799 17.970 19.000 -0.385 0.000 0.804 93 A HN 1.880 nan 8.150 nan 0.000 0.479 94 G N -2.166 106.451 108.800 -0.305 0.000 2.184 94 G HA2 -0.166 3.790 3.960 -0.007 0.000 0.206 94 G HA3 -0.166 3.790 3.960 -0.007 0.000 0.206 94 G C 0.136 174.788 174.900 -0.414 0.000 0.995 94 G CA -0.070 44.835 45.100 -0.326 0.000 0.651 94 G HN 0.663 nan 8.290 nan 0.000 0.511 95 V N 1.273 120.934 119.914 -0.422 0.000 2.572 95 V HA 0.311 4.427 4.120 -0.007 0.000 0.291 95 V C 1.259 177.335 176.094 -0.031 0.000 1.039 95 V CA 1.084 63.247 62.300 -0.229 0.000 1.055 95 V CB 1.440 33.185 31.823 -0.130 0.000 0.969 95 V HN 0.504 nan 8.190 nan 0.000 0.482 96 Q N 1.918 121.781 119.800 0.106 0.000 2.316 96 Q HA 0.211 4.547 4.340 -0.007 0.000 0.235 96 Q C 0.019 176.118 176.000 0.164 0.000 0.863 96 Q CA 0.343 56.210 55.803 0.107 0.000 0.939 96 Q CB 1.174 30.009 28.738 0.162 0.000 1.108 96 Q HN 0.816 nan 8.270 nan 0.000 0.522 97 T N 1.142 115.819 114.554 0.205 0.000 2.993 97 T HA 0.557 4.903 4.350 -0.007 0.000 0.312 97 T C -1.010 173.799 174.700 0.181 0.000 1.115 97 T CA -0.644 61.586 62.100 0.216 0.000 1.027 97 T CB 1.696 70.693 68.868 0.214 0.000 1.116 97 T HN 0.214 nan 8.240 nan 0.000 0.464 98 I N -0.661 119.999 120.570 0.150 0.000 2.740 98 I HA 0.888 5.054 4.170 -0.007 0.000 0.303 98 I C -1.039 175.131 176.117 0.088 0.000 1.044 98 I CA -1.290 60.089 61.300 0.133 0.000 1.064 98 I CB 1.888 39.969 38.000 0.134 0.000 1.249 98 I HN 0.287 nan 8.210 nan 0.000 0.433 99 V N 3.860 123.811 119.914 0.062 0.000 2.333 99 V HA 0.218 4.334 4.120 -0.007 0.000 0.274 99 V C -0.287 175.763 176.094 -0.074 0.000 1.028 99 V CA -0.229 62.075 62.300 0.007 0.000 0.851 99 V CB 0.808 32.647 31.823 0.026 0.000 1.000 99 V HN 0.740 nan 8.190 nan 0.000 0.456 100 D N 4.527 124.878 120.400 -0.082 0.000 2.365 100 D HA 0.096 4.732 4.640 -0.007 0.000 0.237 100 D C 0.819 176.990 176.300 -0.215 0.000 1.190 100 D CA -0.228 53.679 54.000 -0.154 0.000 0.867 100 D CB 1.784 42.548 40.800 -0.061 0.000 1.050 100 D HN 0.463 nan 8.370 nan 0.000 0.491 101 V N 1.618 121.280 119.914 -0.419 0.000 3.490 101 V HA 0.210 4.326 4.120 -0.007 0.000 0.315 101 V C 0.490 176.465 176.094 -0.199 0.000 1.284 101 V CA -0.570 61.520 62.300 -0.349 0.000 1.233 101 V CB -0.821 30.680 31.823 -0.537 0.000 1.101 101 V HN 0.279 nan 8.190 nan 0.000 0.425 102 S N 2.835 118.474 115.700 -0.102 0.000 2.498 102 S HA 0.350 4.816 4.470 -0.007 0.000 0.281 102 S C 0.895 175.483 174.600 -0.020 0.000 1.265 102 S CA 0.355 58.546 58.200 -0.015 0.000 1.071 102 S CB 0.498 63.707 63.200 0.015 0.000 0.894 102 S HN 0.900 nan 8.310 nan 0.000 0.491 103 T N 0.841 115.393 114.554 -0.004 0.000 2.849 103 T HA 0.379 4.725 4.350 -0.007 0.000 0.276 103 T C 1.010 175.823 174.700 0.188 0.000 0.971 103 T CA -0.809 61.364 62.100 0.122 0.000 0.949 103 T CB 0.126 69.111 68.868 0.196 0.000 1.093 103 T HN 0.371 nan 8.240 nan 0.000 0.545 104 F N 2.133 122.195 119.950 0.187 0.000 2.085 104 F HA -0.260 4.262 4.527 -0.007 0.000 0.299 104 F C 2.016 177.905 175.800 0.149 0.000 1.096 104 F CA 2.586 60.714 58.000 0.213 0.000 1.227 104 F CB -0.479 38.725 39.000 0.340 0.000 0.983 104 F HN 0.763 nan 8.300 nan 0.000 0.482 105 D N -0.239 120.220 120.400 0.098 0.000 2.349 105 D HA -0.088 4.548 4.640 -0.007 0.000 0.215 105 D C 1.819 178.112 176.300 -0.012 0.000 1.016 105 D CA 0.702 54.697 54.000 -0.008 0.000 0.870 105 D CB -0.790 40.172 40.800 0.270 0.000 0.917 105 D HN 0.492 nan 8.370 nan 0.000 0.524 106 I N 0.484 120.979 120.570 -0.124 0.000 3.684 106 I HA 0.130 4.296 4.170 -0.007 0.000 0.304 106 I C 1.382 177.359 176.117 -0.232 0.000 1.278 106 I CA 0.348 61.431 61.300 -0.361 0.000 1.272 106 I CB -0.236 37.424 38.000 -0.567 0.000 1.029 106 I HN 0.116 nan 8.210 nan 0.000 0.458 107 G N 2.454 111.145 108.800 -0.180 0.000 2.198 107 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.260 107 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.260 107 G C 0.543 175.405 174.900 -0.064 0.000 1.025 107 G CA 0.048 45.074 45.100 -0.123 0.000 0.769 107 G HN 0.528 nan 8.290 nan 0.000 0.507 108 R N 0.518 120.990 120.500 -0.047 0.000 2.481 108 R HA 0.074 4.410 4.340 -0.007 0.000 0.291 108 R C -0.880 175.438 176.300 0.030 0.000 0.934 108 R CA 0.902 57.004 56.100 0.003 0.000 1.116 108 R CB 0.199 30.528 30.300 0.047 0.000 0.895 108 R HN 0.177 nan 8.270 nan 0.000 0.410 109 D N 5.094 125.506 120.400 0.020 0.000 2.446 109 D HA 0.035 4.671 4.640 -0.007 0.000 0.251 109 D C 0.662 176.981 176.300 0.033 0.000 1.137 109 D CA -0.360 53.660 54.000 0.034 0.000 0.890 109 D CB 1.663 42.473 40.800 0.018 0.000 1.071 109 D HN 0.360 nan 8.370 nan 0.000 0.528 110 V N 5.215 125.158 119.914 0.048 0.000 2.594 110 V HA -0.173 3.944 4.120 -0.007 0.000 0.253 110 V C 2.216 178.328 176.094 0.030 0.000 1.069 110 V CA 1.646 63.968 62.300 0.038 0.000 1.082 110 V CB -0.172 31.677 31.823 0.044 0.000 0.680 110 V HN 0.470 nan 8.190 nan 0.000 0.469 111 R N -0.740 119.780 120.500 0.033 0.000 2.081 111 R HA -0.138 4.198 4.340 -0.007 0.000 0.235 111 R C 2.173 178.483 176.300 0.017 0.000 1.131 111 R CA 1.730 57.846 56.100 0.025 0.000 0.960 111 R CB -0.586 29.732 30.300 0.030 0.000 0.856 111 R HN 0.459 nan 8.270 nan 0.000 0.436 112 L N 1.021 122.253 121.223 0.014 0.000 2.012 112 L HA -0.188 4.148 4.340 -0.007 0.000 0.210 112 L C 1.896 178.770 176.870 0.007 0.000 1.073 112 L CA 1.694 56.536 54.840 0.004 0.000 0.748 112 L CB -0.464 41.590 42.059 -0.009 0.000 0.891 112 L HN 0.050 nan 8.230 nan 0.000 0.431 113 L N -0.146 121.086 121.223 0.015 0.000 2.042 113 L HA -0.163 4.173 4.340 -0.007 0.000 0.210 113 L C 2.708 179.589 176.870 0.018 0.000 1.076 113 L CA 2.083 56.936 54.840 0.021 0.000 0.749 113 L CB -1.714 40.359 42.059 0.024 0.000 0.893 113 L HN 0.373 nan 8.230 nan 0.000 0.432 114 A N -1.058 121.772 122.820 0.016 0.000 1.902 114 A HA -0.247 4.069 4.320 -0.007 0.000 0.217 114 A C 2.354 179.942 177.584 0.006 0.000 1.181 114 A CA 1.694 53.739 52.037 0.014 0.000 0.623 114 A CB -0.569 18.439 19.000 0.014 0.000 0.818 114 A HN 0.502 nan 8.150 nan 0.000 0.443 115 E N 0.128 120.330 120.200 0.003 0.000 2.058 115 E HA -0.177 4.169 4.350 -0.007 0.000 0.194 115 E C 2.027 178.618 176.600 -0.014 0.000 0.997 115 E CA 2.192 58.589 56.400 -0.005 0.000 0.801 115 E CB -0.234 29.464 29.700 -0.005 0.000 0.746 115 E HN 0.542 nan 8.360 nan 0.000 0.450 116 V N -1.084 118.821 119.914 -0.015 0.000 2.453 116 V HA -0.147 3.969 4.120 -0.007 0.000 0.247 116 V C 2.366 178.444 176.094 -0.028 0.000 1.048 116 V CA 1.948 64.229 62.300 -0.031 0.000 1.049 116 V CB -0.662 31.140 31.823 -0.036 0.000 0.672 116 V HN 0.245 nan 8.190 nan 0.000 0.457 117 S N 0.652 116.346 115.700 -0.010 0.000 2.353 117 S HA -0.260 4.206 4.470 -0.007 0.000 0.222 117 S C 2.262 176.843 174.600 -0.030 0.000 1.035 117 S CA 2.157 60.350 58.200 -0.011 0.000 1.025 117 S CB -0.430 62.778 63.200 0.013 0.000 0.902 117 S HN 0.694 nan 8.310 nan 0.000 0.440 118 R N 0.563 121.052 120.500 -0.020 0.000 2.083 118 R HA -0.033 4.303 4.340 -0.007 0.000 0.237 118 R C 2.680 178.960 176.300 -0.033 0.000 1.137 118 R CA 1.462 57.548 56.100 -0.023 0.000 0.951 118 R CB -0.665 29.628 30.300 -0.012 0.000 0.851 118 R HN 0.523 nan 8.270 nan 0.000 0.434 119 A N 0.705 123.505 122.820 -0.034 0.000 1.969 119 A HA -0.014 4.302 4.320 -0.007 0.000 0.218 119 A C 2.126 179.680 177.584 -0.050 0.000 1.169 119 A CA 1.584 53.597 52.037 -0.040 0.000 0.635 119 A CB -0.288 18.688 19.000 -0.041 0.000 0.810 119 A HN 0.404 nan 8.150 nan 0.000 0.445 120 A N -1.534 121.251 122.820 -0.057 0.000 2.238 120 A HA 0.326 4.642 4.320 -0.007 0.000 0.210 120 A C 0.740 178.281 177.584 -0.072 0.000 1.179 120 A CA 0.977 52.976 52.037 -0.064 0.000 0.827 120 A CB -0.187 18.771 19.000 -0.070 0.000 0.856 120 A HN 0.493 nan 8.150 nan 0.000 0.488 121 D N -0.901 119.451 120.400 -0.080 0.000 2.697 121 D HA -0.127 4.509 4.640 -0.007 0.000 0.238 121 D C -0.801 175.395 176.300 -0.174 0.000 1.152 121 D CA 0.897 54.826 54.000 -0.118 0.000 0.666 121 D CB -1.454 39.289 40.800 -0.096 0.000 1.037 121 D HN 0.194 nan 8.370 nan 0.000 0.423 122 V N 2.657 122.474 119.914 -0.161 0.000 2.638 122 V HA 0.314 4.430 4.120 -0.007 0.000 0.306 122 V C 0.367 176.375 176.094 -0.144 0.000 1.052 122 V CA -0.985 61.217 62.300 -0.163 0.000 0.885 122 V CB 1.974 33.769 31.823 -0.046 0.000 0.999 122 V HN 0.242 nan 8.190 nan 0.000 0.424 123 H N 4.651 123.739 119.070 0.029 0.000 2.815 123 H HA 0.443 4.995 4.556 -0.007 0.000 0.350 123 H C -0.454 174.894 175.328 0.032 0.000 1.080 123 H CA 0.374 56.437 56.048 0.026 0.000 1.433 123 H CB 1.112 30.890 29.762 0.027 0.000 1.432 123 H HN 0.429 nan 8.280 nan 0.000 0.592 124 I N 2.880 123.539 120.570 0.148 0.000 2.447 124 I HA 0.107 4.273 4.170 -0.007 0.000 0.287 124 I C -0.256 175.897 176.117 0.060 0.000 1.023 124 I CA -0.804 60.550 61.300 0.089 0.000 1.083 124 I CB 2.076 40.114 38.000 0.062 0.000 1.245 124 I HN 0.128 nan 8.210 nan 0.000 0.434 125 V N 5.598 125.536 119.914 0.039 0.000 2.432 125 V HA 0.544 4.660 4.120 -0.007 0.000 0.275 125 V C 0.692 176.777 176.094 -0.016 0.000 1.043 125 V CA -0.340 61.962 62.300 0.003 0.000 0.925 125 V CB 1.269 33.086 31.823 -0.010 0.000 0.985 125 V HN 0.846 nan 8.190 nan 0.000 0.466 126 A N 4.383 127.190 122.820 -0.022 0.000 2.252 126 A HA 0.936 5.252 4.320 -0.007 0.000 0.305 126 A C 0.166 177.720 177.584 -0.050 0.000 1.097 126 A CA -0.075 51.945 52.037 -0.028 0.000 0.849 126 A CB 1.057 20.050 19.000 -0.011 0.000 1.142 126 A HN 1.249 nan 8.150 nan 0.000 0.499 127 A N -0.391 122.398 122.820 -0.051 0.000 2.380 127 A HA 0.781 5.097 4.320 -0.007 0.000 0.315 127 A C 0.068 177.614 177.584 -0.062 0.000 1.101 127 A CA 0.044 52.037 52.037 -0.073 0.000 0.771 127 A CB 1.376 20.327 19.000 -0.082 0.000 1.287 127 A HN 1.148 nan 8.150 nan 0.000 0.436 128 T N -0.754 113.728 114.554 -0.120 0.000 2.819 128 T HA 0.795 5.141 4.350 -0.007 0.000 0.271 128 T C 0.513 175.045 174.700 -0.279 0.000 0.986 128 T CA 0.971 62.980 62.100 -0.153 0.000 0.989 128 T CB 0.904 69.646 68.868 -0.210 0.000 1.396 128 T HN 2.692 nan 8.240 nan 0.000 0.597 129 G N -0.300 108.146 108.800 -0.590 0.000 2.526 129 G HA2 0.071 4.028 3.960 -0.007 0.000 0.250 129 G HA3 0.071 4.028 3.960 -0.007 0.000 0.250 129 G C -1.725 173.165 174.900 -0.016 0.000 1.289 129 G CA -0.331 44.248 45.100 -0.868 0.000 0.947 129 G HN 0.894 nan 8.290 nan 0.000 0.517 130 L N -1.331 119.982 121.223 0.150 0.000 2.455 130 L HA 0.610 4.946 4.340 -0.007 0.000 0.264 130 L C 0.090 177.176 176.870 0.360 0.000 0.968 130 L CA -0.771 54.301 54.840 0.388 0.000 0.827 130 L CB 2.180 44.559 42.059 0.534 0.000 1.317 130 L HN 0.858 nan 8.230 nan 0.000 0.407 131 W N 2.737 124.105 121.300 0.114 0.000 1.945 131 W HA 0.310 4.968 4.660 -0.004 0.000 0.606 131 W C 0.803 177.356 176.519 0.056 0.000 1.803 131 W CA -0.083 57.259 57.345 -0.005 0.000 1.990 131 W CB 0.249 29.596 29.460 -0.188 0.000 2.848 131 W HN 0.349 nan 8.180 nan 0.000 0.771 132 F N 0.578 120.178 119.950 -0.584 0.000 2.639 132 F HA 0.309 4.833 4.527 -0.004 0.000 0.300 132 F C 0.216 175.782 175.800 -0.391 0.000 1.109 132 F CA -0.506 57.189 58.000 -0.507 0.000 1.335 132 F CB -0.567 38.026 39.000 -0.679 0.000 1.014 132 F HN 0.037 nan 8.300 nan 0.000 0.537 133 D N 2.340 122.618 120.400 -0.202 0.000 2.980 133 D HA 0.248 4.884 4.640 -0.007 0.000 0.333 133 D C -2.731 173.649 176.300 0.134 0.000 1.356 133 D CA -2.130 51.870 54.000 0.000 0.000 0.847 133 D CB 0.512 41.332 40.800 0.033 0.000 1.122 133 D HN 0.055 nan 8.370 nan 0.000 0.475 134 P HA 0.226 nan 4.420 nan 0.000 0.276 134 P C -2.537 174.810 177.300 0.078 0.000 1.230 134 P CA -1.069 62.151 63.100 0.200 0.000 0.776 134 P CB 0.883 32.734 31.700 0.253 0.000 0.888 135 P HA 0.180 nan 4.420 nan 0.000 0.275 135 P C 1.282 178.560 177.300 -0.038 0.000 1.266 135 P CA -0.435 62.697 63.100 0.054 0.000 0.793 135 P CB 1.090 32.866 31.700 0.126 0.000 1.074 136 L N 0.048 121.241 121.223 -0.050 0.000 2.081 136 L HA -0.200 4.136 4.340 -0.007 0.000 0.212 136 L C 2.537 179.338 176.870 -0.114 0.000 1.080 136 L CA 1.779 56.560 54.840 -0.099 0.000 0.754 136 L CB -0.912 41.109 42.059 -0.063 0.000 0.893 136 L HN 0.381 nan 8.230 nan 0.000 0.433 137 S N -1.043 114.616 115.700 -0.069 0.000 2.442 137 S HA -0.097 4.369 4.470 -0.007 0.000 0.236 137 S C 1.882 176.397 174.600 -0.142 0.000 1.007 137 S CA 1.016 59.164 58.200 -0.088 0.000 0.965 137 S CB -0.018 63.146 63.200 -0.059 0.000 0.773 137 S HN 0.289 nan 8.310 nan 0.000 0.504 138 M N 0.554 120.067 119.600 -0.145 0.000 2.412 138 M HA 0.197 4.673 4.480 -0.007 0.000 0.263 138 M C 1.938 178.035 176.300 -0.339 0.000 1.122 138 M CA 0.956 56.168 55.300 -0.145 0.000 1.179 138 M CB -0.995 31.600 32.600 -0.007 0.000 1.335 138 M HN 0.149 nan 8.290 nan 0.000 0.465 139 R N -0.182 119.934 120.500 -0.640 0.000 2.193 139 R HA -0.016 4.320 4.340 -0.007 0.000 0.229 139 R C 1.772 177.739 176.300 -0.554 0.000 1.110 139 R CA 0.875 56.268 56.100 -1.177 0.000 0.988 139 R CB -0.083 29.779 30.300 -0.731 0.000 0.871 139 R HN 0.295 nan 8.270 nan 0.000 0.458 140 M N 0.444 119.888 119.600 -0.260 0.000 2.618 140 M HA 0.036 4.512 4.480 -0.007 0.000 0.240 140 M C 0.154 176.440 176.300 -0.024 0.000 1.123 140 M CA 0.641 55.876 55.300 -0.109 0.000 1.060 140 M CB -0.019 32.530 32.600 -0.085 0.000 1.535 140 M HN -0.084 nan 8.290 nan 0.000 0.507 141 R N 1.287 121.801 120.500 0.024 0.000 2.490 141 R HA 0.292 4.628 4.340 -0.007 0.000 0.278 141 R C 0.650 177.033 176.300 0.139 0.000 1.069 141 R CA -0.047 56.097 56.100 0.074 0.000 1.080 141 R CB 0.530 30.860 30.300 0.051 0.000 1.030 141 R HN 0.211 nan 8.270 nan 0.000 0.491 142 S N -0.161 115.577 115.700 0.062 0.000 2.645 142 S HA 0.046 4.512 4.470 -0.007 0.000 0.266 142 S C 1.317 175.927 174.600 0.017 0.000 1.258 142 S CA -0.654 57.574 58.200 0.047 0.000 0.990 142 S CB 1.107 64.318 63.200 0.018 0.000 0.967 142 S HN 0.418 nan 8.310 nan 0.000 0.556 143 V N 1.107 121.022 119.914 0.001 0.000 2.332 143 V HA -0.168 3.948 4.120 -0.007 0.000 0.248 143 V C 2.302 178.370 176.094 -0.043 0.000 1.055 143 V CA 2.574 64.856 62.300 -0.029 0.000 1.038 143 V CB -1.223 30.594 31.823 -0.010 0.000 0.651 143 V HN 0.940 nan 8.190 nan 0.000 0.450 144 E N 0.145 120.331 120.200 -0.024 0.000 2.077 144 E HA -0.217 4.129 4.350 -0.007 0.000 0.193 144 E C 2.179 178.751 176.600 -0.046 0.000 0.989 144 E CA 1.864 58.248 56.400 -0.027 0.000 0.800 144 E CB -0.230 29.463 29.700 -0.013 0.000 0.746 144 E HN 0.740 nan 8.360 nan 0.000 0.452 145 E N 0.084 120.257 120.200 -0.045 0.000 2.072 145 E HA -0.108 4.238 4.350 -0.007 0.000 0.191 145 E C 2.061 178.600 176.600 -0.102 0.000 0.985 145 E CA 0.653 57.022 56.400 -0.051 0.000 0.801 145 E CB -0.070 29.609 29.700 -0.036 0.000 0.750 145 E HN 0.198 nan 8.360 nan 0.000 0.452 146 L N 0.635 121.757 121.223 -0.167 0.000 2.046 146 L HA -0.189 4.147 4.340 -0.007 0.000 0.208 146 L C 2.538 179.019 176.870 -0.648 0.000 1.077 146 L CA 1.213 55.795 54.840 -0.430 0.000 0.747 146 L CB -0.639 41.161 42.059 -0.432 0.000 0.896 146 L HN 0.186 nan 8.230 nan 0.000 0.432 147 T N -0.894 113.469 114.554 -0.319 0.000 2.720 147 T HA -0.241 4.105 4.350 -0.007 0.000 0.268 147 T C 1.892 176.533 174.700 -0.099 0.000 1.037 147 T CA 1.350 63.352 62.100 -0.163 0.000 1.144 147 T CB -0.208 68.634 68.868 -0.043 0.000 0.864 147 T HN 0.400 nan 8.240 nan 0.000 0.444 148 Q N -0.223 119.533 119.800 -0.074 0.000 2.084 148 Q HA -0.095 4.242 4.340 -0.007 0.000 0.202 148 Q C 2.081 178.084 176.000 0.005 0.000 0.978 148 Q CA 1.406 57.195 55.803 -0.023 0.000 0.844 148 Q CB -0.358 28.374 28.738 -0.011 0.000 0.898 148 Q HN 0.518 nan 8.270 nan 0.000 0.426 149 F N 0.776 120.630 119.950 -0.161 0.000 2.075 149 F HA -0.222 4.301 4.527 -0.006 0.000 0.297 149 F C 1.680 177.535 175.800 0.090 0.000 1.113 149 F CA 1.195 59.136 58.000 -0.098 0.000 1.218 149 F CB -0.249 38.647 39.000 -0.173 0.000 0.984 149 F HN -0.049 nan 8.300 nan 0.000 0.472 150 F N 0.667 120.515 119.950 -0.171 0.000 2.126 150 F HA -0.176 4.347 4.527 -0.007 0.000 0.299 150 F C 2.387 178.064 175.800 -0.205 0.000 1.096 150 F CA 0.996 58.851 58.000 -0.242 0.000 1.255 150 F CB -1.694 37.274 39.000 -0.054 0.000 0.997 150 F HN 0.023 nan 8.300 nan 0.000 0.479 151 L N -0.411 120.848 121.223 0.060 0.000 2.046 151 L HA -0.214 4.122 4.340 -0.007 0.000 0.208 151 L C 2.744 179.604 176.870 -0.016 0.000 1.077 151 L CA 1.365 56.215 54.840 0.017 0.000 0.747 151 L CB -0.616 41.453 42.059 0.017 0.000 0.896 151 L HN 0.076 nan 8.230 nan 0.000 0.432 152 R N 0.623 121.091 120.500 -0.053 0.000 2.096 152 R HA -0.210 4.126 4.340 -0.007 0.000 0.240 152 R C 2.031 178.317 176.300 -0.023 0.000 1.139 152 R CA 1.953 58.029 56.100 -0.039 0.000 0.952 152 R CB -0.183 30.072 30.300 -0.075 0.000 0.854 152 R HN 0.447 nan 8.270 nan 0.000 0.436 153 E N -0.131 119.974 120.200 -0.158 0.000 2.208 153 E HA -0.137 4.209 4.350 -0.007 0.000 0.193 153 E C 2.048 178.609 176.600 -0.065 0.000 0.988 153 E CA 1.089 57.411 56.400 -0.131 0.000 0.828 153 E CB 0.024 29.559 29.700 -0.274 0.000 0.763 153 E HN 0.473 nan 8.360 nan 0.000 0.478 154 I N 0.649 121.185 120.570 -0.056 0.000 2.339 154 I HA -0.211 3.955 4.170 -0.007 0.000 0.245 154 I C 2.308 178.412 176.117 -0.022 0.000 1.096 154 I CA 1.035 62.309 61.300 -0.043 0.000 1.408 154 I CB 0.028 38.004 38.000 -0.040 0.000 1.092 154 I HN -0.003 nan 8.210 nan 0.000 0.423 155 Q N -1.121 118.682 119.800 0.004 0.000 2.349 155 Q HA -0.068 4.268 4.340 -0.007 0.000 0.209 155 Q C 2.019 178.050 176.000 0.051 0.000 0.920 155 Q CA 0.638 56.453 55.803 0.020 0.000 0.901 155 Q CB 0.220 28.973 28.738 0.026 0.000 1.021 155 Q HN 0.544 nan 8.270 nan 0.000 0.519 156 H N -0.484 118.570 119.070 -0.027 0.000 2.422 156 H HA 0.249 4.801 4.556 -0.007 0.000 0.303 156 H C 0.280 175.599 175.328 -0.013 0.000 1.033 156 H CA 1.568 57.607 56.048 -0.016 0.000 1.335 156 H CB 1.211 30.967 29.762 -0.010 0.000 1.458 156 H HN 0.191 nan 8.280 nan 0.000 0.556 157 G N 0.588 109.388 108.800 0.001 0.000 2.333 157 G HA2 0.093 4.049 3.960 -0.007 0.000 0.330 157 G HA3 0.093 4.049 3.960 -0.007 0.000 0.330 157 G C -1.434 173.516 174.900 0.082 0.000 1.465 157 G CA -0.365 44.700 45.100 -0.057 0.000 0.996 157 G HN 0.209 nan 8.290 nan 0.000 0.655 158 I N 2.033 122.631 120.570 0.047 0.000 2.371 158 I HA 0.365 4.531 4.170 -0.007 0.000 0.290 158 I C 1.057 177.247 176.117 0.122 0.000 1.028 158 I CA 0.155 61.507 61.300 0.085 0.000 1.345 158 I CB 0.966 39.006 38.000 0.067 0.000 1.407 158 I HN 0.974 nan 8.210 nan 0.000 0.501 159 E N 3.541 123.844 120.200 0.172 0.000 3.229 159 E HA -0.320 4.026 4.350 -0.007 0.000 0.354 159 E C -0.009 176.692 176.600 0.167 0.000 1.487 159 E CA 1.677 58.180 56.400 0.173 0.000 1.617 159 E CB -0.544 29.248 29.700 0.153 0.000 1.768 159 E HN 0.930 nan 8.360 nan 0.000 0.497 160 D N 0.239 120.713 120.400 0.124 0.000 2.424 160 D HA 0.042 4.678 4.640 -0.007 0.000 0.220 160 D C 1.058 177.389 176.300 0.051 0.000 1.150 160 D CA 0.965 55.028 54.000 0.105 0.000 0.831 160 D CB -0.084 40.769 40.800 0.089 0.000 0.981 160 D HN 0.414 nan 8.370 nan 0.000 0.500 161 T N -4.330 110.247 114.554 0.038 0.000 3.057 161 T HA 0.300 4.646 4.350 -0.007 0.000 0.254 161 T C 1.874 176.556 174.700 -0.030 0.000 1.094 161 T CA 0.707 62.814 62.100 0.011 0.000 1.088 161 T CB -0.142 68.740 68.868 0.024 0.000 0.934 161 T HN 0.300 nan 8.240 nan 0.000 0.497 162 G N 1.569 110.320 108.800 -0.081 0.000 2.212 162 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.266 162 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.266 162 G C 0.111 174.962 174.900 -0.081 0.000 0.978 162 G CA 0.269 45.292 45.100 -0.128 0.000 0.632 162 G HN 0.677 nan 8.290 nan 0.000 0.537 163 I N 1.516 122.061 120.570 -0.042 0.000 2.533 163 I HA 0.260 4.426 4.170 -0.007 0.000 0.284 163 I C 1.060 177.160 176.117 -0.029 0.000 1.109 163 I CA -0.130 61.154 61.300 -0.025 0.000 1.412 163 I CB 0.554 38.552 38.000 -0.004 0.000 1.396 163 I HN 0.071 nan 8.210 nan 0.000 0.543 164 R N 5.172 125.652 120.500 -0.035 0.000 2.407 164 R HA 0.622 4.958 4.340 -0.007 0.000 0.303 164 R C -0.201 176.075 176.300 -0.040 0.000 0.981 164 R CA -0.782 55.294 56.100 -0.039 0.000 0.905 164 R CB 1.512 31.785 30.300 -0.044 0.000 1.099 164 R HN 0.723 nan 8.270 nan 0.000 0.459 165 A N 1.413 124.204 122.820 -0.048 0.000 2.498 165 A HA 0.282 4.598 4.320 -0.007 0.000 0.239 165 A C 1.052 178.592 177.584 -0.074 0.000 1.068 165 A CA 0.179 52.179 52.037 -0.061 0.000 0.766 165 A CB 0.288 19.240 19.000 -0.080 0.000 1.003 165 A HN 0.953 nan 8.150 nan 0.000 0.497 166 G N 0.685 109.436 108.800 -0.081 0.000 3.453 166 G HA2 0.461 4.417 3.960 -0.007 0.000 0.263 166 G HA3 0.461 4.417 3.960 -0.007 0.000 0.263 166 G C -0.026 174.789 174.900 -0.142 0.000 1.060 166 G CA 0.287 45.326 45.100 -0.101 0.000 0.793 166 G HN 0.736 nan 8.290 nan 0.000 0.532 167 I N -0.445 120.041 120.570 -0.140 0.000 2.882 167 I HA 0.512 4.678 4.170 -0.007 0.000 0.298 167 I C -1.482 174.540 176.117 -0.159 0.000 1.462 167 I CA -1.069 60.129 61.300 -0.170 0.000 1.000 167 I CB 2.366 40.284 38.000 -0.137 0.000 1.340 167 I HN -0.108 nan 8.210 nan 0.000 0.462 171 A N 0.814 123.794 122.820 0.267 0.000 2.547 171 A HA 1.036 5.352 4.320 -0.007 0.000 0.297 171 A C -0.402 177.305 177.584 0.205 0.000 1.056 171 A CA -0.010 52.213 52.037 0.310 0.000 0.688 171 A CB 1.780 20.967 19.000 0.312 0.000 1.282 171 A HN 2.567 nan 8.150 nan 0.000 0.400 172 T N -1.466 113.214 114.554 0.209 0.000 2.901 172 T HA 0.806 5.152 4.350 -0.007 0.000 0.293 172 T C -0.335 174.424 174.700 0.098 0.000 1.084 172 T CA -0.055 62.103 62.100 0.096 0.000 1.008 172 T CB 1.731 70.622 68.868 0.039 0.000 1.170 172 T HN 1.614 nan 8.240 nan 0.000 0.509 173 T N -1.251 113.268 114.554 -0.057 0.000 3.305 173 T HA 0.682 5.028 4.350 -0.007 0.000 0.348 173 T C 0.723 175.361 174.700 -0.104 0.000 1.394 173 T CA 0.004 62.032 62.100 -0.119 0.000 1.549 173 T CB -0.154 68.479 68.868 -0.392 0.000 0.962 173 T HN 2.013 nan 8.240 nan 0.000 0.609 174 G N 2.058 110.821 108.800 -0.061 0.000 2.512 174 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.210 174 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.210 174 G C -0.508 174.359 174.900 -0.055 0.000 1.295 174 G CA -0.571 44.489 45.100 -0.067 0.000 0.934 174 G HN 0.838 nan 8.290 nan 0.000 0.554 175 K N 0.811 121.178 120.400 -0.055 0.000 2.489 175 K HA 0.496 4.812 4.320 -0.007 0.000 0.278 175 K C 0.953 177.530 176.600 -0.040 0.000 1.000 175 K CA 0.356 56.615 56.287 -0.047 0.000 1.012 175 K CB 0.217 32.692 32.500 -0.042 0.000 0.903 175 K HN 1.551 nan 8.250 nan 0.000 0.485 176 A N 3.582 126.378 122.820 -0.039 0.000 2.540 176 A HA 0.069 4.385 4.320 -0.007 0.000 0.239 176 A C 0.396 177.973 177.584 -0.011 0.000 1.061 176 A CA 0.211 52.230 52.037 -0.029 0.000 0.758 176 A CB -0.198 18.773 19.000 -0.049 0.000 0.991 176 A HN 0.888 nan 8.150 nan 0.000 0.502 177 T N 1.057 115.618 114.554 0.012 0.000 2.802 177 T HA 0.272 4.619 4.350 -0.007 0.000 0.305 177 T C -1.715 173.016 174.700 0.051 0.000 1.053 177 T CA -0.745 61.380 62.100 0.041 0.000 1.058 177 T CB 0.226 69.145 68.868 0.085 0.000 0.988 177 T HN 0.370 nan 8.240 nan 0.000 0.539 178 P HA -0.072 nan 4.420 nan 0.000 0.216 178 P C 1.216 178.579 177.300 0.105 0.000 1.153 178 P CA 0.769 63.910 63.100 0.069 0.000 0.858 178 P CB -0.141 31.606 31.700 0.077 0.000 0.789 179 F N 0.526 120.488 119.950 0.019 0.000 2.146 179 F HA -0.168 4.354 4.527 -0.008 0.000 0.298 179 F C 2.155 177.988 175.800 0.056 0.000 1.096 179 F CA 1.587 59.608 58.000 0.035 0.000 1.275 179 F CB -0.942 38.081 39.000 0.038 0.000 1.008 179 F HN -0.108 nan 8.300 nan 0.000 0.480 180 Q N 0.139 119.901 119.800 -0.062 0.000 2.135 180 Q HA -0.221 4.115 4.340 -0.007 0.000 0.204 180 Q C 2.108 178.021 176.000 -0.145 0.000 0.981 180 Q CA 1.974 57.700 55.803 -0.127 0.000 0.856 180 Q CB -0.304 28.439 28.738 0.007 0.000 0.902 180 Q HN 0.561 nan 8.270 nan 0.000 0.425 181 E N 0.509 120.651 120.200 -0.097 0.000 2.097 181 E HA -0.214 4.132 4.350 -0.007 0.000 0.196 181 E C 2.043 178.582 176.600 -0.101 0.000 1.000 181 E CA 1.065 57.413 56.400 -0.088 0.000 0.804 181 E CB -0.191 29.479 29.700 -0.050 0.000 0.740 181 E HN 0.373 nan 8.360 nan 0.000 0.454 182 L N 0.585 121.718 121.223 -0.150 0.000 2.046 182 L HA -0.180 4.156 4.340 -0.007 0.000 0.208 182 L C 2.565 179.337 176.870 -0.164 0.000 1.077 182 L CA 0.777 55.526 54.840 -0.153 0.000 0.747 182 L CB -0.629 41.326 42.059 -0.173 0.000 0.896 182 L HN 0.051 nan 8.230 nan 0.000 0.432 183 V N 0.023 119.750 119.914 -0.311 0.000 2.287 183 V HA -0.295 3.821 4.120 -0.007 0.000 0.248 183 V C 2.466 178.648 176.094 0.147 0.000 1.053 183 V CA 1.654 63.904 62.300 -0.084 0.000 1.027 183 V CB -0.422 31.305 31.823 -0.160 0.000 0.646 183 V HN 0.254 nan 8.190 nan 0.000 0.447 184 L N -0.438 120.824 121.223 0.065 0.000 2.083 184 L HA -0.152 4.184 4.340 -0.007 0.000 0.209 184 L C 2.395 179.410 176.870 0.241 0.000 1.083 184 L CA 1.874 56.807 54.840 0.155 0.000 0.752 184 L CB -0.709 41.258 42.059 -0.154 0.000 0.899 184 L HN 0.266 nan 8.230 nan 0.000 0.433 185 K N -0.890 119.582 120.400 0.119 0.000 2.025 185 K HA -0.105 4.212 4.320 -0.007 0.000 0.207 185 K C 2.187 178.882 176.600 0.159 0.000 1.049 185 K CA 1.304 57.669 56.287 0.130 0.000 0.933 185 K CB -0.399 32.135 32.500 0.057 0.000 0.714 185 K HN 0.305 nan 8.250 nan 0.000 0.438 186 A N 1.641 124.549 122.820 0.148 0.000 1.908 186 A HA -0.161 4.155 4.320 -0.007 0.000 0.218 186 A C 2.387 180.187 177.584 0.359 0.000 1.181 186 A CA 1.947 54.083 52.037 0.166 0.000 0.627 186 A CB -0.762 18.248 19.000 0.018 0.000 0.818 186 A HN 0.348 nan 8.150 nan 0.000 0.445 187 A N -0.108 122.977 122.820 0.441 0.000 1.877 187 A HA 0.130 4.446 4.320 -0.007 0.000 0.216 187 A C 2.536 180.230 177.584 0.183 0.000 1.186 187 A CA 2.238 54.464 52.037 0.314 0.000 0.620 187 A CB -1.106 18.043 19.000 0.248 0.000 0.822 187 A HN 1.102 nan 8.150 nan 0.000 0.443 188 A N -0.177 122.775 122.820 0.220 0.000 1.883 188 A HA -0.199 4.117 4.320 -0.007 0.000 0.217 188 A C 2.261 179.901 177.584 0.093 0.000 1.186 188 A CA 1.699 53.819 52.037 0.138 0.000 0.624 188 A CB -0.493 18.654 19.000 0.246 0.000 0.822 188 A HN 0.569 nan 8.150 nan 0.000 0.444 189 R N -0.619 119.949 120.500 0.114 0.000 2.081 189 R HA -0.052 4.284 4.340 -0.007 0.000 0.235 189 R C 2.517 178.859 176.300 0.069 0.000 1.131 189 R CA 1.210 57.357 56.100 0.078 0.000 0.960 189 R CB -0.500 29.843 30.300 0.072 0.000 0.856 189 R HN 0.511 nan 8.270 nan 0.000 0.436 190 A N 0.471 123.357 122.820 0.109 0.000 1.902 190 A HA -0.211 4.105 4.320 -0.007 0.000 0.217 190 A C 2.207 179.809 177.584 0.031 0.000 1.181 190 A CA 1.933 54.027 52.037 0.096 0.000 0.623 190 A CB -0.699 18.422 19.000 0.201 0.000 0.818 190 A HN 0.331 nan 8.150 nan 0.000 0.443 191 S N -0.435 115.270 115.700 0.008 0.000 2.356 191 S HA -0.127 4.340 4.470 -0.007 0.000 0.223 191 S C 1.962 176.538 174.600 -0.040 0.000 1.032 191 S CA 1.513 59.684 58.200 -0.050 0.000 1.005 191 S CB -0.529 62.615 63.200 -0.093 0.000 0.867 191 S HN 0.480 nan 8.310 nan 0.000 0.449 192 L N 1.008 122.221 121.223 -0.016 0.000 2.042 192 L HA -0.118 4.218 4.340 -0.007 0.000 0.210 192 L C 2.889 179.752 176.870 -0.012 0.000 1.076 192 L CA 1.408 56.240 54.840 -0.012 0.000 0.749 192 L CB -0.597 41.466 42.059 0.006 0.000 0.893 192 L HN 0.450 nan 8.230 nan 0.000 0.432 193 A N -0.822 121.996 122.820 -0.003 0.000 2.014 193 A HA -0.126 4.190 4.320 -0.007 0.000 0.218 193 A C 2.231 179.807 177.584 -0.014 0.000 1.163 193 A CA 1.859 53.895 52.037 -0.003 0.000 0.652 193 A CB -0.485 18.520 19.000 0.007 0.000 0.808 193 A HN 0.523 nan 8.150 nan 0.000 0.449 194 T N -6.590 107.949 114.554 -0.024 0.000 2.955 194 T HA 0.424 4.770 4.350 -0.007 0.000 0.251 194 T C 1.479 176.145 174.700 -0.056 0.000 1.002 194 T CA 1.091 63.169 62.100 -0.036 0.000 0.970 194 T CB 0.311 69.157 68.868 -0.038 0.000 1.091 194 T HN 1.616 nan 8.240 nan 0.000 0.495 195 G N 1.295 110.056 108.800 -0.065 0.000 2.184 195 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.264 195 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.264 195 G C 0.149 174.972 174.900 -0.128 0.000 0.975 195 G CA 0.105 45.153 45.100 -0.086 0.000 0.642 195 G HN 0.748 nan 8.290 nan 0.000 0.536 196 V N 3.425 123.259 119.914 -0.134 0.000 2.715 196 V HA 0.380 4.496 4.120 -0.007 0.000 0.299 196 V C -0.744 175.201 176.094 -0.250 0.000 1.054 196 V CA -0.577 61.611 62.300 -0.187 0.000 1.077 196 V CB 1.265 32.999 31.823 -0.148 0.000 0.972 196 V HN 0.296 nan 8.190 nan 0.000 0.484 197 P HA 0.328 nan 4.420 nan 0.000 0.278 197 P C -1.053 176.039 177.300 -0.348 0.000 1.266 197 P CA -0.298 62.495 63.100 -0.512 0.000 0.807 197 P CB 1.282 32.226 31.700 -1.261 0.000 1.094 198 V N 0.258 120.035 119.914 -0.228 0.000 2.513 198 V HA 0.544 4.660 4.120 -0.007 0.000 0.299 198 V C 0.450 176.595 176.094 0.086 0.000 1.035 198 V CA -0.186 62.034 62.300 -0.133 0.000 0.889 198 V CB 1.623 33.257 31.823 -0.315 0.000 0.988 198 V HN 0.661 nan 8.190 nan 0.000 0.440 199 T N 2.517 117.146 114.554 0.125 0.000 2.900 199 T HA 0.731 5.077 4.350 -0.007 0.000 0.295 199 T C -0.495 174.320 174.700 0.191 0.000 1.044 199 T CA -0.145 62.084 62.100 0.216 0.000 0.995 199 T CB 1.710 70.729 68.868 0.252 0.000 1.072 199 T HN 1.048 nan 8.240 nan 0.000 0.473 200 T N 0.743 115.414 114.554 0.194 0.000 2.907 200 T HA 0.567 4.913 4.350 -0.007 0.000 0.292 200 T C -0.934 173.858 174.700 0.153 0.000 1.043 200 T CA -0.735 61.499 62.100 0.223 0.000 1.003 200 T CB 1.366 70.389 68.868 0.259 0.000 1.084 200 T HN 0.752 nan 8.240 nan 0.000 0.483 201 H N 1.067 120.228 119.070 0.151 0.000 2.489 201 H HA 0.637 5.188 4.556 -0.007 0.000 0.322 201 H C 0.112 175.543 175.328 0.171 0.000 1.091 201 H CA -0.112 56.017 56.048 0.136 0.000 1.291 201 H CB 1.109 31.165 29.762 0.489 0.000 1.436 201 H HN 1.023 nan 8.280 nan 0.000 0.480 202 T N 1.198 115.740 114.554 -0.020 0.000 2.916 202 T HA 0.270 4.616 4.350 -0.007 0.000 0.292 202 T C -0.310 174.399 174.700 0.014 0.000 1.064 202 T CA -1.171 60.981 62.100 0.086 0.000 1.011 202 T CB 1.432 70.343 68.868 0.071 0.000 1.152 202 T HN 0.498 nan 8.240 nan 0.000 0.510 203 S N 0.612 116.340 115.700 0.048 0.000 2.485 203 S HA 0.478 4.944 4.470 -0.007 0.000 0.312 203 S C 1.492 176.065 174.600 -0.045 0.000 1.102 203 S CA -0.272 57.920 58.200 -0.012 0.000 1.066 203 S CB -0.793 62.387 63.200 -0.034 0.000 1.102 203 S HN 0.951 nan 8.310 nan 0.000 0.519 204 A N 4.100 126.906 122.820 -0.023 0.000 1.933 204 A HA -0.056 4.260 4.320 -0.007 0.000 0.218 204 A C 2.379 179.874 177.584 -0.148 0.000 1.175 204 A CA 1.836 53.865 52.037 -0.013 0.000 0.628 204 A CB -1.074 17.980 19.000 0.090 0.000 0.814 204 A HN 1.128 nan 8.150 nan 0.000 0.444 205 S N -0.468 115.170 115.700 -0.102 0.000 2.442 205 S HA -0.199 4.267 4.470 -0.007 0.000 0.236 205 S C 1.532 176.029 174.600 -0.172 0.000 1.007 205 S CA 1.411 59.540 58.200 -0.119 0.000 0.965 205 S CB -0.416 62.741 63.200 -0.071 0.000 0.773 205 S HN 0.711 nan 8.310 nan 0.000 0.504 206 Q N 0.296 119.988 119.800 -0.179 0.000 2.319 206 Q HA 0.322 4.658 4.340 -0.007 0.000 0.202 206 Q C -0.267 175.570 176.000 -0.272 0.000 0.896 206 Q CA -0.295 55.400 55.803 -0.181 0.000 0.942 206 Q CB 0.141 28.806 28.738 -0.121 0.000 1.083 206 Q HN 0.498 nan 8.270 nan 0.000 0.510 207 R N 0.549 120.759 120.500 -0.483 0.000 3.531 207 R HA -0.184 4.152 4.340 -0.007 0.000 0.280 207 R C -0.357 175.755 176.300 -0.313 0.000 1.130 207 R CA 0.493 56.078 56.100 -0.859 0.000 0.757 207 R CB -1.671 28.166 30.300 -0.771 0.000 1.218 207 R HN 0.303 nan 8.270 nan 0.000 0.454 208 D N -0.003 120.314 120.400 -0.138 0.000 2.190 208 D HA -0.120 4.516 4.640 -0.007 0.000 0.200 208 D C 2.043 178.365 176.300 0.037 0.000 0.992 208 D CA 1.749 55.732 54.000 -0.029 0.000 0.854 208 D CB -0.341 40.462 40.800 0.005 0.000 0.936 208 D HN 0.608 nan 8.370 nan 0.000 0.462 209 G N 0.702 109.611 108.800 0.182 0.000 2.475 209 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.220 209 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.220 209 G C 1.508 176.409 174.900 0.001 0.000 1.125 209 G CA 0.840 46.006 45.100 0.110 0.000 0.755 209 G HN 0.329 nan 8.290 nan 0.000 0.565 210 E N -0.461 119.805 120.200 0.109 0.000 2.047 210 E HA -0.146 4.200 4.350 -0.007 0.000 0.191 210 E C 2.450 179.023 176.600 -0.045 0.000 0.987 210 E CA 1.038 57.451 56.400 0.020 0.000 0.799 210 E CB -0.177 29.565 29.700 0.070 0.000 0.752 210 E HN 0.583 nan 8.360 nan 0.000 0.449 211 Q N 0.760 120.529 119.800 -0.053 0.000 2.079 211 Q HA -0.224 4.112 4.340 -0.007 0.000 0.200 211 Q C 2.143 178.044 176.000 -0.165 0.000 0.974 211 Q CA 1.288 57.039 55.803 -0.087 0.000 0.840 211 Q CB 0.124 28.815 28.738 -0.079 0.000 0.898 211 Q HN 0.319 nan 8.270 nan 0.000 0.430 212 Q N -0.058 119.620 119.800 -0.203 0.000 2.030 212 Q HA -0.208 4.128 4.340 -0.007 0.000 0.204 212 Q C 2.153 177.871 176.000 -0.469 0.000 0.986 212 Q CA 1.532 57.080 55.803 -0.424 0.000 0.843 212 Q CB -0.311 28.270 28.738 -0.263 0.000 0.904 212 Q HN 0.479 nan 8.270 nan 0.000 0.420 213 A N 1.347 124.041 122.820 -0.210 0.000 1.892 213 A HA -0.246 4.070 4.320 -0.007 0.000 0.218 213 A C 2.352 179.983 177.584 0.077 0.000 1.188 213 A CA 2.012 54.020 52.037 -0.048 0.000 0.631 213 A CB -1.034 17.759 19.000 -0.345 0.000 0.822 213 A HN 0.444 nan 8.150 nan 0.000 0.447 214 A N -0.329 122.480 122.820 -0.019 0.000 1.908 214 A HA -0.101 4.215 4.320 -0.007 0.000 0.218 214 A C 2.148 179.735 177.584 0.004 0.000 1.181 214 A CA 1.634 53.679 52.037 0.014 0.000 0.627 214 A CB -0.630 18.362 19.000 -0.012 0.000 0.818 214 A HN 0.527 nan 8.150 nan 0.000 0.445 215 I N -1.643 118.867 120.570 -0.100 0.000 2.202 215 I HA -0.227 3.939 4.170 -0.007 0.000 0.242 215 I C 2.232 178.356 176.117 0.012 0.000 1.091 215 I CA 1.216 62.449 61.300 -0.112 0.000 1.368 215 I CB -0.441 37.412 38.000 -0.246 0.000 1.058 215 I HN 0.274 nan 8.210 nan 0.000 0.410 216 F N 1.287 121.287 119.950 0.083 0.000 2.126 216 F HA -0.208 4.316 4.527 -0.005 0.000 0.299 216 F C 2.548 178.409 175.800 0.101 0.000 1.096 216 F CA 1.361 59.425 58.000 0.107 0.000 1.255 216 F CB -1.010 38.090 39.000 0.168 0.000 0.997 216 F HN 0.108 nan 8.300 nan 0.000 0.479 217 E N -0.202 120.184 120.200 0.310 0.000 2.150 217 E HA -0.163 4.183 4.350 -0.007 0.000 0.193 217 E C 2.320 178.998 176.600 0.131 0.000 0.985 217 E CA 1.323 57.843 56.400 0.201 0.000 0.814 217 E CB -0.273 29.540 29.700 0.189 0.000 0.752 217 E HN 0.401 nan 8.360 nan 0.000 0.466 218 S N 0.903 116.671 115.700 0.112 0.000 2.442 218 S HA -0.138 4.328 4.470 -0.007 0.000 0.236 218 S C 1.600 176.247 174.600 0.078 0.000 1.007 218 S CA 0.871 59.116 58.200 0.075 0.000 0.965 218 S CB 0.003 63.233 63.200 0.050 0.000 0.773 218 S HN 0.133 nan 8.310 nan 0.000 0.504 219 E N 0.610 120.875 120.200 0.109 0.000 2.474 219 E HA 0.218 4.564 4.350 -0.007 0.000 0.195 219 E C 1.284 177.935 176.600 0.086 0.000 1.039 219 E CA 0.528 56.988 56.400 0.100 0.000 0.881 219 E CB 0.166 29.946 29.700 0.134 0.000 0.970 219 E HN 0.725 nan 8.360 nan 0.000 0.486 220 G N 1.956 110.809 108.800 0.088 0.000 2.137 220 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.237 220 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.237 220 G C 0.007 174.938 174.900 0.051 0.000 1.002 220 G CA 0.330 45.467 45.100 0.062 0.000 0.702 220 G HN 0.230 nan 8.290 nan 0.000 0.515 221 L N 1.624 122.893 121.223 0.075 0.000 2.380 221 L HA 0.699 5.035 4.340 -0.007 0.000 0.273 221 L C 0.952 177.823 176.870 0.001 0.000 1.138 221 L CA 0.255 55.113 54.840 0.030 0.000 0.832 221 L CB 1.391 43.468 42.059 0.029 0.000 1.124 221 L HN 0.309 nan 8.230 nan 0.000 0.454 222 S N 5.718 121.389 115.700 -0.049 0.000 2.510 222 S HA 0.268 4.734 4.470 -0.007 0.000 0.279 222 S C -1.563 172.930 174.600 -0.179 0.000 1.284 222 S CA -0.946 57.199 58.200 -0.092 0.000 1.059 222 S CB 0.732 63.883 63.200 -0.081 0.000 0.901 222 S HN 0.632 nan 8.310 nan 0.000 0.491 223 P HA -0.132 nan 4.420 nan 0.000 0.218 223 P C 1.416 178.444 177.300 -0.454 0.000 1.146 223 P CA 1.308 63.909 63.100 -0.831 0.000 0.813 223 P CB -0.040 30.966 31.700 -1.156 0.000 0.778 224 S N -1.674 113.887 115.700 -0.233 0.000 2.555 224 S HA -0.026 4.440 4.470 -0.007 0.000 0.230 224 S C 1.630 176.249 174.600 0.032 0.000 0.978 224 S CA 0.481 58.633 58.200 -0.080 0.000 0.934 224 S CB -0.613 62.554 63.200 -0.055 0.000 0.766 224 S HN 0.050 nan 8.310 nan 0.000 0.533 225 R N 0.733 121.218 120.500 -0.025 0.000 2.317 225 R HA 0.366 4.702 4.340 -0.007 0.000 0.208 225 R C -0.509 175.835 176.300 0.074 0.000 0.914 225 R CA 0.099 56.185 56.100 -0.023 0.000 1.060 225 R CB 0.207 30.437 30.300 -0.116 0.000 1.015 225 R HN 0.348 nan 8.270 nan 0.000 0.498 226 V N 0.542 120.563 119.914 0.177 0.000 2.588 226 V HA 0.237 4.353 4.120 -0.007 0.000 0.304 226 V C -0.494 175.778 176.094 0.296 0.000 1.042 226 V CA -1.200 61.228 62.300 0.212 0.000 0.877 226 V CB 2.495 34.413 31.823 0.157 0.000 0.996 226 V HN 0.125 nan 8.190 nan 0.000 0.425 227 C N 6.925 126.374 119.300 0.249 0.000 2.298 227 C HA 0.616 5.072 4.460 -0.007 0.000 0.323 227 C C -0.238 174.802 174.990 0.083 0.000 1.284 227 C CA -0.637 58.381 59.018 -0.000 0.000 1.577 227 C CB -0.144 27.421 27.740 -0.293 0.000 2.249 227 C HN 0.713 nan 8.230 nan 0.000 0.497 228 I N 6.633 127.228 120.570 0.041 0.000 2.308 228 I HA 0.302 4.468 4.170 -0.007 0.000 0.293 228 I C 1.175 177.275 176.117 -0.028 0.000 1.078 228 I CA 0.552 61.865 61.300 0.022 0.000 1.292 228 I CB 0.049 38.011 38.000 -0.063 0.000 1.423 228 I HN 0.911 nan 8.210 nan 0.000 0.493 229 G N 4.595 113.367 108.800 -0.047 0.000 2.547 229 G HA2 0.336 4.292 3.960 -0.007 0.000 0.291 229 G HA3 0.336 4.292 3.960 -0.007 0.000 0.291 229 G C 0.226 174.992 174.900 -0.224 0.000 1.211 229 G CA -0.200 44.791 45.100 -0.182 0.000 0.950 229 G HN 0.774 nan 8.290 nan 0.000 0.504 230 H N -1.009 117.990 119.070 -0.118 0.000 2.861 230 H HA -0.152 4.400 4.556 -0.007 0.000 0.289 230 H C 1.837 177.131 175.328 -0.056 0.000 1.176 230 H CA 0.515 56.475 56.048 -0.147 0.000 1.146 230 H CB -1.801 27.812 29.762 -0.249 0.000 1.330 230 H HN 0.336 nan 8.280 nan 0.000 0.379 231 S N 0.099 115.837 115.700 0.064 0.000 2.489 231 S HA -0.077 4.389 4.470 -0.007 0.000 0.228 231 S C 1.701 176.348 174.600 0.078 0.000 0.995 231 S CA 0.792 59.038 58.200 0.075 0.000 0.934 231 S CB 0.132 63.326 63.200 -0.011 0.000 0.771 231 S HN 0.675 nan 8.310 nan 0.000 0.522 232 D N 0.845 121.285 120.400 0.066 0.000 2.363 232 D HA -0.060 4.577 4.640 -0.007 0.000 0.226 232 D C 0.406 176.750 176.300 0.072 0.000 1.020 232 D CA 0.372 54.415 54.000 0.071 0.000 0.892 232 D CB -0.289 40.559 40.800 0.079 0.000 0.900 232 D HN 0.137 nan 8.370 nan 0.000 0.531 233 D N 0.080 120.517 120.400 0.062 0.000 2.378 233 D HA -0.015 4.621 4.640 -0.007 0.000 0.227 233 D C 0.337 176.665 176.300 0.047 0.000 1.012 233 D CA 0.694 54.718 54.000 0.040 0.000 0.905 233 D CB 0.316 41.116 40.800 0.001 0.000 0.895 233 D HN 0.209 nan 8.370 nan 0.000 0.532 234 T N -0.824 113.773 114.554 0.072 0.000 2.906 234 T HA 0.188 4.534 4.350 -0.007 0.000 0.295 234 T C -0.508 174.240 174.700 0.080 0.000 1.061 234 T CA -0.783 61.359 62.100 0.070 0.000 1.000 234 T CB 1.593 70.515 68.868 0.089 0.000 1.103 234 T HN -0.308 nan 8.240 nan 0.000 0.486 235 D N 1.783 122.221 120.400 0.064 0.000 2.342 235 D HA 0.101 4.737 4.640 -0.007 0.000 0.221 235 D C -0.103 176.240 176.300 0.072 0.000 1.101 235 D CA -0.058 53.980 54.000 0.064 0.000 0.837 235 D CB 0.327 41.157 40.800 0.048 0.000 0.938 235 D HN 0.517 nan 8.370 nan 0.000 0.508 236 D N 1.361 121.819 120.400 0.096 0.000 2.441 236 D HA 0.006 4.642 4.640 -0.007 0.000 0.243 236 D C 1.428 177.808 176.300 0.134 0.000 1.257 236 D CA -0.073 53.996 54.000 0.115 0.000 1.027 236 D CB 0.163 41.036 40.800 0.122 0.000 1.084 236 D HN 0.132 nan 8.370 nan 0.000 0.514 237 L N 1.909 123.180 121.223 0.081 0.000 2.275 237 L HA -0.128 4.208 4.340 -0.007 0.000 0.215 237 L C 2.341 179.239 176.870 0.046 0.000 1.119 237 L CA 0.356 55.227 54.840 0.052 0.000 0.790 237 L CB -0.149 41.940 42.059 0.050 0.000 0.919 237 L HN 0.242 nan 8.230 nan 0.000 0.443 238 S N -0.837 114.906 115.700 0.072 0.000 2.355 238 S HA -0.222 4.244 4.470 -0.007 0.000 0.222 238 S C 1.852 176.499 174.600 0.078 0.000 1.031 238 S CA 1.207 59.447 58.200 0.067 0.000 0.993 238 S CB -0.337 62.905 63.200 0.070 0.000 0.859 238 S HN 0.452 nan 8.310 nan 0.000 0.453 239 Y N 2.467 122.755 120.300 -0.020 0.000 2.097 239 Y HA -0.143 4.404 4.550 -0.005 0.000 0.282 239 Y C 1.871 177.739 175.900 -0.054 0.000 1.152 239 Y CA 1.399 59.478 58.100 -0.035 0.000 1.136 239 Y CB -0.712 37.729 38.460 -0.032 0.000 0.975 239 Y HN 0.153 nan 8.280 nan 0.000 0.498 240 L N -0.376 120.678 121.223 -0.282 0.000 2.027 240 L HA -0.198 4.138 4.340 -0.007 0.000 0.206 240 L C 2.596 179.268 176.870 -0.330 0.000 1.074 240 L CA 2.038 56.644 54.840 -0.390 0.000 0.745 240 L CB -1.251 40.692 42.059 -0.194 0.000 0.898 240 L HN 0.404 nan 8.230 nan 0.000 0.433 241 T N -3.138 111.286 114.554 -0.218 0.000 2.867 241 T HA -0.075 4.271 4.350 -0.007 0.000 0.268 241 T C 1.928 176.476 174.700 -0.253 0.000 1.057 241 T CA 0.907 62.832 62.100 -0.292 0.000 1.136 241 T CB -0.763 68.077 68.868 -0.047 0.000 0.874 241 T HN 0.380 nan 8.240 nan 0.000 0.466 242 G N 1.813 110.526 108.800 -0.144 0.000 2.440 242 G HA2 -0.066 3.890 3.960 -0.007 0.000 0.218 242 G HA3 -0.066 3.890 3.960 -0.007 0.000 0.218 242 G C 1.512 176.354 174.900 -0.097 0.000 1.154 242 G CA 0.826 45.880 45.100 -0.076 0.000 0.767 242 G HN 0.520 nan 8.290 nan 0.000 0.552 243 L N 0.652 121.759 121.223 -0.193 0.000 1.994 243 L HA -0.062 4.274 4.340 -0.007 0.000 0.208 243 L C 3.454 180.299 176.870 -0.041 0.000 1.071 243 L CA 1.111 55.874 54.840 -0.129 0.000 0.745 243 L CB -0.539 41.330 42.059 -0.316 0.000 0.892 243 L HN 0.302 nan 8.230 nan 0.000 0.431 244 A N 0.135 122.790 122.820 -0.275 0.000 1.908 244 A HA -0.225 4.091 4.320 -0.007 0.000 0.218 244 A C 2.520 179.939 177.584 -0.275 0.000 1.181 244 A CA 1.909 53.699 52.037 -0.411 0.000 0.627 244 A CB -0.790 17.623 19.000 -0.979 0.000 0.818 244 A HN 0.428 nan 8.150 nan 0.000 0.445 245 A N -0.349 122.327 122.820 -0.239 0.000 1.972 245 A HA -0.158 4.158 4.320 -0.007 0.000 0.219 245 A C 2.153 179.783 177.584 0.077 0.000 1.169 245 A CA 1.550 53.633 52.037 0.078 0.000 0.635 245 A CB -0.398 18.663 19.000 0.101 0.000 0.810 245 A HN 0.556 nan 8.150 nan 0.000 0.446 246 R N -1.622 118.920 120.500 0.070 0.000 2.313 246 R HA 0.197 4.533 4.340 -0.007 0.000 0.199 246 R C 1.291 177.568 176.300 -0.039 0.000 0.958 246 R CA 0.585 56.736 56.100 0.084 0.000 1.047 246 R CB -0.051 30.385 30.300 0.228 0.000 0.955 246 R HN 0.700 nan 8.270 nan 0.000 0.481 247 G N -0.651 108.124 108.800 -0.042 0.000 2.179 247 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.220 247 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.220 247 G C -0.231 174.542 174.900 -0.212 0.000 0.990 247 G CA -0.543 44.484 45.100 -0.122 0.000 0.646 247 G HN 0.220 nan 8.290 nan 0.000 0.517 248 Y N 0.851 121.127 120.300 -0.041 0.000 2.480 248 Y HA 0.435 4.982 4.550 -0.006 0.000 0.338 248 Y C 1.339 177.181 175.900 -0.095 0.000 1.220 248 Y CA -0.515 57.554 58.100 -0.050 0.000 1.430 248 Y CB 0.473 38.899 38.460 -0.056 0.000 1.311 248 Y HN 0.014 nan 8.280 nan 0.000 0.575 249 L N 3.692 124.932 121.223 0.028 0.000 2.380 249 L HA 0.170 4.507 4.340 -0.007 0.000 0.273 249 L C -0.253 176.560 176.870 -0.094 0.000 1.138 249 L CA -0.378 54.396 54.840 -0.110 0.000 0.832 249 L CB 0.626 42.477 42.059 -0.346 0.000 1.124 249 L HN 0.350 nan 8.230 nan 0.000 0.454 250 V N 2.382 122.222 119.914 -0.124 0.000 2.328 250 V HA 0.391 4.507 4.120 -0.007 0.000 0.278 250 V C 0.791 176.817 176.094 -0.114 0.000 1.021 250 V CA -0.723 61.504 62.300 -0.121 0.000 0.838 250 V CB 1.314 33.055 31.823 -0.137 0.000 0.999 250 V HN 0.929 nan 8.190 nan 0.000 0.447 251 G N 5.679 114.418 108.800 -0.102 0.000 2.444 251 G HA2 0.470 4.426 3.960 -0.007 0.000 0.303 251 G HA3 0.470 4.426 3.960 -0.007 0.000 0.303 251 G C -0.199 174.679 174.900 -0.037 0.000 1.032 251 G CA -0.380 44.671 45.100 -0.082 0.000 1.137 251 G HN 0.689 nan 8.290 nan 0.000 0.430 252 L N 3.394 124.605 121.223 -0.021 0.000 2.397 252 L HA 0.255 4.591 4.340 -0.007 0.000 0.263 252 L C 0.094 176.984 176.870 0.033 0.000 1.136 252 L CA -0.539 54.311 54.840 0.017 0.000 1.019 252 L CB 0.624 42.698 42.059 0.024 0.000 1.352 252 L HN 0.662 nan 8.230 nan 0.000 0.420 253 D N -0.588 119.838 120.400 0.044 0.000 2.513 253 D HA 0.047 4.683 4.640 -0.007 0.000 0.222 253 D C 0.853 177.210 176.300 0.096 0.000 1.210 253 D CA -0.316 53.717 54.000 0.054 0.000 0.825 253 D CB 0.394 41.193 40.800 -0.003 0.000 1.037 253 D HN 0.201 nan 8.370 nan 0.000 0.506 254 R N 0.353 120.923 120.500 0.115 0.000 2.748 254 R HA 0.308 4.644 4.340 -0.007 0.000 0.395 254 R C 1.120 177.617 176.300 0.328 0.000 1.128 254 R CA -0.401 55.818 56.100 0.198 0.000 1.042 254 R CB 0.289 30.550 30.300 -0.065 0.000 1.392 254 R HN 0.009 nan 8.270 nan 0.000 0.582 255 M N 1.608 121.352 119.600 0.240 0.000 2.089 255 M HA -0.130 4.346 4.480 -0.007 0.000 0.257 255 M C -0.756 175.663 176.300 0.198 0.000 1.071 255 M CA 2.088 57.535 55.300 0.244 0.000 1.096 255 M CB -1.213 31.522 32.600 0.225 0.000 1.330 255 M HN 0.031 nan 8.290 nan 0.000 0.403 256 P HA -0.019 nan 4.420 nan 0.000 0.257 256 P C -0.482 176.640 177.300 -0.296 0.000 1.281 256 P CA 0.284 62.999 63.100 -0.641 0.000 0.826 256 P CB -0.504 30.439 31.700 -1.261 0.000 1.237 257 Y N 0.854 121.153 120.300 -0.003 0.000 2.624 257 Y HA 0.322 4.869 4.550 -0.006 0.000 0.354 257 Y C 0.950 176.906 175.900 0.093 0.000 1.051 257 Y CA 0.574 58.710 58.100 0.061 0.000 1.377 257 Y CB 0.417 39.001 38.460 0.207 0.000 1.168 257 Y HN -0.097 nan 8.280 nan 0.000 0.525 258 S N 2.124 117.880 115.700 0.092 0.000 2.566 258 S HA 0.672 5.138 4.470 -0.007 0.000 0.273 258 S C -0.093 174.589 174.600 0.137 0.000 1.157 258 S CA -0.295 57.997 58.200 0.152 0.000 0.938 258 S CB 0.958 64.228 63.200 0.116 0.000 1.087 258 S HN 0.642 nan 8.310 nan 0.000 0.474 259 A N 4.889 127.851 122.820 0.238 0.000 2.460 259 A HA 0.443 4.759 4.320 -0.007 0.000 0.258 259 A C 0.469 178.138 177.584 0.142 0.000 1.300 259 A CA -0.311 51.869 52.037 0.238 0.000 0.913 259 A CB -0.500 18.690 19.000 0.316 0.000 1.031 259 A HN 0.815 nan 8.150 nan 0.000 0.512 260 I N 0.533 121.168 120.570 0.110 0.000 2.828 260 I HA 0.134 4.300 4.170 -0.007 0.000 0.292 260 I C 1.548 177.707 176.117 0.070 0.000 1.206 260 I CA 1.669 63.016 61.300 0.079 0.000 1.420 260 I CB 0.223 38.261 38.000 0.063 0.000 1.368 260 I HN 0.506 nan 8.210 nan 0.000 0.556 261 G N 5.330 114.167 108.800 0.062 0.000 2.175 261 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.244 261 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.244 261 G C 0.357 175.293 174.900 0.060 0.000 0.982 261 G CA -0.173 44.959 45.100 0.054 0.000 0.641 261 G HN 0.554 nan 8.290 nan 0.000 0.527 262 L N 0.173 121.443 121.223 0.078 0.000 3.202 262 L HA 0.368 4.704 4.340 -0.007 0.000 0.278 262 L C 1.519 178.440 176.870 0.085 0.000 1.268 262 L CA -0.241 54.651 54.840 0.088 0.000 1.034 262 L CB 0.696 42.831 42.059 0.126 0.000 1.407 262 L HN 0.036 nan 8.230 nan 0.000 0.581 263 E N 0.957 121.198 120.200 0.068 0.000 2.331 263 E HA -0.133 4.213 4.350 -0.007 0.000 0.199 263 E C 2.127 178.756 176.600 0.048 0.000 1.008 263 E CA 1.127 57.562 56.400 0.059 0.000 0.843 263 E CB -0.058 29.671 29.700 0.047 0.000 0.761 263 E HN 0.496 nan 8.360 nan 0.000 0.507 264 G N 0.239 109.066 108.800 0.045 0.000 2.572 264 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.216 264 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.216 264 G C 0.292 175.214 174.900 0.036 0.000 1.133 264 G CA 0.091 45.212 45.100 0.035 0.000 0.791 264 G HN 0.114 nan 8.290 nan 0.000 0.538 265 D N 0.579 121.011 120.400 0.053 0.000 2.456 265 D HA 0.515 5.151 4.640 -0.007 0.000 0.219 265 D C 1.468 177.800 176.300 0.053 0.000 1.126 265 D CA -0.075 53.958 54.000 0.055 0.000 0.890 265 D CB 1.107 41.958 40.800 0.085 0.000 1.025 265 D HN 0.005 nan 8.370 nan 0.000 0.511 266 A N 2.952 125.788 122.820 0.026 0.000 1.940 266 A HA -0.182 4.134 4.320 -0.007 0.000 0.219 266 A C 2.127 179.724 177.584 0.022 0.000 1.176 266 A CA 1.988 54.037 52.037 0.019 0.000 0.631 266 A CB -0.383 18.618 19.000 0.001 0.000 0.814 266 A HN 0.594 nan 8.150 nan 0.000 0.446 267 S N -0.103 115.602 115.700 0.008 0.000 2.387 267 S HA 0.149 4.615 4.470 -0.007 0.000 0.226 267 S C 2.084 176.734 174.600 0.083 0.000 1.026 267 S CA 1.103 59.317 58.200 0.023 0.000 0.972 267 S CB -0.576 62.535 63.200 -0.149 0.000 0.814 267 S HN 0.827 nan 8.310 nan 0.000 0.477 268 A N 2.404 125.270 122.820 0.077 0.000 1.873 268 A HA 0.132 4.448 4.320 -0.007 0.000 0.215 268 A C 2.270 179.896 177.584 0.070 0.000 1.186 268 A CA 1.235 53.331 52.037 0.098 0.000 0.616 268 A CB -0.785 18.428 19.000 0.356 0.000 0.823 268 A HN 0.450 nan 8.150 nan 0.000 0.442 269 L N -0.416 120.866 121.223 0.099 0.000 2.012 269 L HA -0.212 4.124 4.340 -0.007 0.000 0.210 269 L C 3.001 179.888 176.870 0.029 0.000 1.073 269 L CA 2.231 57.123 54.840 0.087 0.000 0.748 269 L CB -1.696 40.404 42.059 0.067 0.000 0.891 269 L HN 0.466 nan 8.230 nan 0.000 0.431 270 A N -0.999 121.820 122.820 -0.002 0.000 1.969 270 A HA -0.183 4.133 4.320 -0.007 0.000 0.218 270 A C 2.252 179.778 177.584 -0.097 0.000 1.169 270 A CA 1.565 53.591 52.037 -0.018 0.000 0.635 270 A CB -0.439 18.576 19.000 0.026 0.000 0.810 270 A HN 0.365 nan 8.150 nan 0.000 0.445 271 L N -2.356 118.709 121.223 -0.262 0.000 2.168 271 L HA 0.247 4.583 4.340 -0.007 0.000 0.203 271 L C 1.705 178.389 176.870 -0.310 0.000 1.078 271 L CA 1.650 56.199 54.840 -0.486 0.000 0.780 271 L CB -0.411 41.053 42.059 -0.992 0.000 0.939 271 L HN 0.283 nan 8.230 nan 0.000 0.451 272 F N 0.343 120.375 119.950 0.137 0.000 2.619 272 F HA 0.549 5.073 4.527 -0.005 0.000 0.293 272 F C 1.628 177.512 175.800 0.141 0.000 1.119 272 F CA 0.071 58.203 58.000 0.219 0.000 1.445 272 F CB -1.159 37.988 39.000 0.246 0.000 1.119 272 F HN 0.165 nan 8.300 nan 0.000 0.573 273 G N 0.414 109.348 108.800 0.223 0.000 2.760 273 G HA2 -0.160 3.796 3.960 -0.007 0.000 0.246 273 G HA3 -0.160 3.796 3.960 -0.007 0.000 0.246 273 G C 0.395 175.388 174.900 0.154 0.000 1.359 273 G CA -0.115 45.073 45.100 0.147 0.000 0.861 273 G HN 0.438 nan 8.290 nan 0.000 0.541 274 T N -2.254 112.363 114.554 0.105 0.000 3.252 274 T HA 0.529 4.875 4.350 -0.007 0.000 0.286 274 T C 0.657 175.400 174.700 0.072 0.000 1.013 274 T CA 0.049 62.202 62.100 0.089 0.000 0.914 274 T CB 0.253 69.160 68.868 0.065 0.000 1.131 274 T HN 0.670 nan 8.240 nan 0.000 0.529 275 R N 2.001 122.550 120.500 0.082 0.000 2.474 275 R HA 0.610 4.946 4.340 -0.007 0.000 0.295 275 R C 0.394 176.734 176.300 0.067 0.000 0.980 275 R CA -0.451 55.686 56.100 0.061 0.000 0.934 275 R CB 1.288 31.625 30.300 0.062 0.000 1.101 275 R HN 0.448 nan 8.270 nan 0.000 0.469 276 S N 2.346 118.056 115.700 0.017 0.000 2.600 276 S HA 0.036 4.502 4.470 -0.007 0.000 0.265 276 S C 1.355 175.971 174.600 0.027 0.000 1.325 276 S CA -0.859 57.333 58.200 -0.014 0.000 1.002 276 S CB 0.448 63.556 63.200 -0.153 0.000 0.921 276 S HN 0.912 nan 8.310 nan 0.000 0.554 277 W N 0.871 122.173 121.300 0.003 0.000 2.374 277 W HA -0.140 4.516 4.660 -0.007 0.000 0.288 277 W C 1.125 177.584 176.519 -0.100 0.000 1.218 277 W CA 1.060 58.416 57.345 0.018 0.000 1.245 277 W CB -1.190 28.364 29.460 0.156 0.000 1.126 277 W HN 0.654 nan 8.180 nan 0.000 0.545 278 Q N 1.242 120.497 119.800 -0.909 0.000 2.084 278 Q HA -0.120 4.216 4.340 -0.007 0.000 0.202 278 Q C 2.365 178.138 176.000 -0.379 0.000 0.978 278 Q CA 3.248 58.392 55.803 -1.098 0.000 0.844 278 Q CB -0.944 27.105 28.738 -1.149 0.000 0.898 278 Q HN 0.139 nan 8.270 nan 0.000 0.426 279 T N 0.497 114.931 114.554 -0.201 0.000 2.684 279 T HA -0.186 4.160 4.350 -0.007 0.000 0.267 279 T C 1.684 176.397 174.700 0.021 0.000 1.036 279 T CA 1.524 63.597 62.100 -0.045 0.000 1.148 279 T CB -0.166 68.689 68.868 -0.021 0.000 0.863 279 T HN 0.248 nan 8.240 nan 0.000 0.436 280 R N 0.855 121.385 120.500 0.050 0.000 2.073 280 R HA 0.022 4.358 4.340 -0.007 0.000 0.234 280 R C 2.847 179.217 176.300 0.116 0.000 1.134 280 R CA 1.343 57.506 56.100 0.104 0.000 0.952 280 R CB -0.523 29.874 30.300 0.162 0.000 0.850 280 R HN 0.365 nan 8.270 nan 0.000 0.433 281 A N 1.209 124.100 122.820 0.118 0.000 1.933 281 A HA -0.122 4.194 4.320 -0.007 0.000 0.218 281 A C 2.162 179.891 177.584 0.240 0.000 1.175 281 A CA 1.106 53.246 52.037 0.172 0.000 0.628 281 A CB -0.547 18.523 19.000 0.116 0.000 0.814 281 A HN 0.201 nan 8.150 nan 0.000 0.444 282 L N -0.603 120.753 121.223 0.220 0.000 2.187 282 L HA -0.205 4.131 4.340 -0.007 0.000 0.213 282 L C 2.400 179.353 176.870 0.138 0.000 1.100 282 L CA 0.909 55.881 54.840 0.219 0.000 0.765 282 L CB -0.481 41.675 42.059 0.162 0.000 0.904 282 L HN 0.414 nan 8.230 nan 0.000 0.437 283 L N -0.649 120.641 121.223 0.112 0.000 2.131 283 L HA -0.224 4.112 4.340 -0.007 0.000 0.210 283 L C 2.421 179.340 176.870 0.082 0.000 1.092 283 L CA 1.157 56.047 54.840 0.084 0.000 0.759 283 L CB -0.391 41.711 42.059 0.071 0.000 0.903 283 L HN 0.235 nan 8.230 nan 0.000 0.435 284 I N -0.007 120.622 120.570 0.097 0.000 2.127 284 I HA -0.343 3.824 4.170 -0.007 0.000 0.241 284 I C 2.725 178.890 176.117 0.080 0.000 1.075 284 I CA 1.512 62.862 61.300 0.083 0.000 1.334 284 I CB -0.382 37.676 38.000 0.097 0.000 1.040 284 I HN 0.232 nan 8.210 nan 0.000 0.405 285 K N 1.245 121.704 120.400 0.098 0.000 2.057 285 K HA -0.204 4.112 4.320 -0.007 0.000 0.207 285 K C 2.233 178.868 176.600 0.059 0.000 1.049 285 K CA 1.504 57.832 56.287 0.068 0.000 0.931 285 K CB -0.128 32.410 32.500 0.064 0.000 0.714 285 K HN 0.311 nan 8.250 nan 0.000 0.440 286 A N 1.419 124.281 122.820 0.070 0.000 1.883 286 A HA -0.163 4.153 4.320 -0.007 0.000 0.217 286 A C 2.131 179.764 177.584 0.083 0.000 1.186 286 A CA 1.477 53.554 52.037 0.067 0.000 0.624 286 A CB -0.670 18.370 19.000 0.067 0.000 0.822 286 A HN 0.323 nan 8.150 nan 0.000 0.444 287 L N -0.782 120.498 121.223 0.094 0.000 2.056 287 L HA -0.154 4.182 4.340 -0.007 0.000 0.207 287 L C 2.514 179.468 176.870 0.141 0.000 1.078 287 L CA 1.133 56.062 54.840 0.149 0.000 0.749 287 L CB -0.536 41.589 42.059 0.109 0.000 0.901 287 L HN 0.374 nan 8.230 nan 0.000 0.433 288 I N 0.083 120.701 120.570 0.079 0.000 2.163 288 I HA -0.319 3.847 4.170 -0.007 0.000 0.243 288 I C 1.954 178.078 176.117 0.011 0.000 1.085 288 I CA 1.336 62.659 61.300 0.039 0.000 1.347 288 I CB -0.380 37.635 38.000 0.025 0.000 1.044 288 I HN 0.260 nan 8.210 nan 0.000 0.408 289 D N 0.613 121.024 120.400 0.019 0.000 2.309 289 D HA -0.124 4.512 4.640 -0.007 0.000 0.212 289 D C 1.885 178.177 176.300 -0.014 0.000 0.968 289 D CA 0.996 54.996 54.000 0.001 0.000 0.882 289 D CB -0.143 40.663 40.800 0.011 0.000 0.918 289 D HN 0.328 nan 8.370 nan 0.000 0.503 290 R N -0.973 119.529 120.500 0.002 0.000 2.393 290 R HA 0.302 4.638 4.340 -0.007 0.000 0.244 290 R C 1.035 177.159 176.300 -0.293 0.000 0.920 290 R CA 0.411 56.487 56.100 -0.041 0.000 1.076 290 R CB 0.809 31.178 30.300 0.115 0.000 1.119 290 R HN 0.098 nan 8.270 nan 0.000 0.524 291 G N 0.017 108.660 108.800 -0.263 0.000 2.163 291 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.213 291 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.213 291 G C -0.023 174.632 174.900 -0.408 0.000 0.991 291 G CA -0.431 44.445 45.100 -0.373 0.000 0.653 291 G HN 0.337 nan 8.290 nan 0.000 0.518 292 Y N 1.190 121.482 120.300 -0.013 0.000 2.708 292 Y HA 0.242 4.788 4.550 -0.006 0.000 0.287 292 Y C 2.219 178.104 175.900 -0.024 0.000 1.145 292 Y CA 0.114 58.203 58.100 -0.018 0.000 1.249 292 Y CB 0.169 38.618 38.460 -0.018 0.000 1.152 292 Y HN 0.517 nan 8.280 nan 0.000 0.532 293 K N -0.976 119.464 120.400 0.067 0.000 2.160 293 K HA -0.195 4.121 4.320 -0.007 0.000 0.206 293 K C 0.426 177.040 176.600 0.024 0.000 1.047 293 K CA 2.136 58.443 56.287 0.033 0.000 0.930 293 K CB -0.050 32.452 32.500 0.002 0.000 0.720 293 K HN 0.083 nan 8.250 nan 0.000 0.450 294 D N 0.550 120.969 120.400 0.032 0.000 2.349 294 D HA 0.001 4.637 4.640 -0.007 0.000 0.224 294 D C 0.940 177.246 176.300 0.010 0.000 1.029 294 D CA 0.433 54.441 54.000 0.013 0.000 0.879 294 D CB 0.270 41.080 40.800 0.016 0.000 0.906 294 D HN 0.250 nan 8.370 nan 0.000 0.528 295 R N 0.122 120.642 120.500 0.033 0.000 2.546 295 R HA 0.317 4.653 4.340 -0.007 0.000 0.320 295 R C 0.158 176.426 176.300 -0.053 0.000 1.021 295 R CA -0.130 55.968 56.100 -0.003 0.000 1.088 295 R CB 1.142 31.461 30.300 0.031 0.000 1.278 295 R HN 0.147 nan 8.270 nan 0.000 0.557 296 I N 1.650 122.188 120.570 -0.053 0.000 2.433 296 I HA 0.366 4.532 4.170 -0.007 0.000 0.292 296 I C -0.356 175.695 176.117 -0.109 0.000 1.001 296 I CA -0.761 60.498 61.300 -0.068 0.000 1.119 296 I CB 1.885 39.868 38.000 -0.028 0.000 1.289 296 I HN -0.220 nan 8.210 nan 0.000 0.438 297 L N 6.430 127.574 121.223 -0.132 0.000 2.365 297 L HA 0.674 5.010 4.340 -0.007 0.000 0.273 297 L C -0.880 175.942 176.870 -0.080 0.000 1.000 297 L CA -0.948 53.808 54.840 -0.139 0.000 0.819 297 L CB 2.322 44.242 42.059 -0.231 0.000 1.284 297 L HN 0.248 nan 8.230 nan 0.000 0.418 298 V N 1.566 121.441 119.914 -0.064 0.000 2.604 298 V HA 0.734 4.850 4.120 -0.007 0.000 0.305 298 V C -0.249 175.838 176.094 -0.012 0.000 1.043 298 V CA -0.203 62.076 62.300 -0.035 0.000 0.888 298 V CB 1.905 33.702 31.823 -0.044 0.000 0.995 298 V HN 0.868 nan 8.190 nan 0.000 0.429 299 S N 0.934 116.630 115.700 -0.007 0.000 2.757 299 S HA 0.532 4.998 4.470 -0.007 0.000 0.285 299 S C -0.272 174.314 174.600 -0.022 0.000 1.196 299 S CA -0.352 57.864 58.200 0.026 0.000 0.856 299 S CB 1.360 64.666 63.200 0.176 0.000 1.212 299 S HN 0.890 nan 8.310 nan 0.000 0.516 300 H N 0.322 119.538 119.070 0.242 0.000 3.017 300 H HA 0.381 4.933 4.556 -0.007 0.000 0.255 300 H C -0.184 175.425 175.328 0.468 0.000 0.990 300 H CA 0.434 56.670 56.048 0.314 0.000 1.205 300 H CB 0.269 30.189 29.762 0.263 0.000 1.460 300 H HN 0.563 nan 8.280 nan 0.000 0.478 301 D N -0.171 120.537 120.400 0.513 0.000 2.751 301 D HA -0.223 4.413 4.640 -0.007 0.000 0.233 301 D C -0.348 176.292 176.300 0.567 0.000 1.149 301 D CA 0.291 54.587 54.000 0.492 0.000 0.682 301 D CB -0.928 39.964 40.800 0.154 0.000 1.068 301 D HN 0.491 nan 8.370 nan 0.000 0.429 302 W N -0.568 120.861 121.300 0.215 0.000 2.089 302 W HA 0.469 5.125 4.660 -0.006 0.000 0.362 302 W C 0.142 176.551 176.519 -0.184 0.000 1.362 302 W CA -0.430 56.897 57.345 -0.031 0.000 1.460 302 W CB 0.516 29.817 29.460 -0.265 0.000 1.204 302 W HN 0.060 nan 8.180 nan 0.000 0.657 303 L N -0.366 120.343 121.223 -0.856 0.000 2.838 303 L HA 0.402 4.738 4.340 -0.007 0.000 0.266 303 L C -0.659 175.671 176.870 -0.899 0.000 1.040 303 L CA -0.758 53.634 54.840 -0.747 0.000 0.906 303 L CB 0.437 42.174 42.059 -0.536 0.000 1.501 303 L HN 0.301 nan 8.230 nan 0.000 0.407 304 F N -0.458 119.455 119.950 -0.063 0.000 2.720 304 F HA 0.721 5.245 4.527 -0.006 0.000 0.301 304 F C 1.157 176.974 175.800 0.029 0.000 1.103 304 F CA -0.074 57.930 58.000 0.006 0.000 1.291 304 F CB 0.928 39.948 39.000 0.033 0.000 1.086 304 F HN 0.715 nan 8.300 nan 0.000 0.592 305 G N -0.644 108.230 108.800 0.123 0.000 2.690 305 G HA2 0.517 4.473 3.960 -0.007 0.000 0.293 305 G HA3 0.517 4.473 3.960 -0.007 0.000 0.293 305 G C -2.111 172.983 174.900 0.324 0.000 1.399 305 G CA -0.402 44.857 45.100 0.265 0.000 0.890 305 G HN -0.172 nan 8.290 nan 0.000 0.485 306 F N 2.145 122.306 119.950 0.351 0.000 3.361 306 F HA 0.360 4.883 4.527 -0.007 0.000 0.390 306 F C 0.815 176.746 175.800 0.218 0.000 1.251 306 F CA -1.502 56.600 58.000 0.170 0.000 1.260 306 F CB 1.338 40.374 39.000 0.060 0.000 1.847 306 F HN 0.486 nan 8.300 nan 0.000 0.673 307 S N 0.295 116.206 115.700 0.352 0.000 2.517 307 S HA -0.003 4.463 4.470 -0.007 0.000 0.214 307 S C 1.403 175.753 174.600 -0.417 0.000 0.991 307 S CA 0.658 58.652 58.200 -0.344 0.000 0.906 307 S CB -0.176 62.387 63.200 -1.061 0.000 0.789 307 S HN 0.457 nan 8.310 nan 0.000 0.513 308 S N -0.269 115.378 115.700 -0.089 0.000 2.701 308 S HA 0.292 4.758 4.470 -0.007 0.000 0.220 308 S C -0.028 174.602 174.600 0.050 0.000 0.954 308 S CA -0.436 57.756 58.200 -0.014 0.000 0.936 308 S CB -0.592 62.715 63.200 0.178 0.000 0.777 308 S HN 0.607 nan 8.310 nan 0.000 0.518 309 Y N 0.956 120.994 120.300 -0.437 0.000 3.048 309 Y HA 0.571 5.117 4.550 -0.008 0.000 0.305 309 Y C -0.189 175.503 175.900 -0.347 0.000 1.538 309 Y CA -1.690 56.121 58.100 -0.482 0.000 1.082 309 Y CB 0.788 38.663 38.460 -0.974 0.000 1.388 309 Y HN 0.080 nan 8.280 nan 0.000 0.557 310 V N 0.425 119.901 119.914 -0.730 0.000 2.963 310 V HA 0.308 4.424 4.120 -0.007 0.000 0.306 310 V C 0.058 176.029 176.094 -0.205 0.000 1.077 310 V CA -0.583 61.448 62.300 -0.448 0.000 1.124 310 V CB 0.033 31.554 31.823 -0.503 0.000 0.987 310 V HN 0.722 nan 8.190 nan 0.000 0.487 311 T N 4.405 118.895 114.554 -0.108 0.000 2.940 311 T HA 0.141 4.487 4.350 -0.007 0.000 0.309 311 T C 0.962 175.615 174.700 -0.079 0.000 1.056 311 T CA 0.906 62.974 62.100 -0.053 0.000 1.137 311 T CB -0.163 68.671 68.868 -0.057 0.000 0.976 311 T HN 1.055 nan 8.240 nan 0.000 0.547 312 N N -0.247 118.402 118.700 -0.084 0.000 2.936 312 N HA -0.177 4.559 4.740 -0.007 0.000 0.236 312 N C 0.847 176.365 175.510 0.013 0.000 0.930 312 N CA 0.699 53.721 53.050 -0.048 0.000 0.966 312 N CB -1.396 37.064 38.487 -0.044 0.000 1.090 312 N HN 0.594 nan 8.380 nan 0.000 0.592 313 I N 0.761 121.340 120.570 0.016 0.000 2.248 313 I HA -0.207 3.959 4.170 -0.007 0.000 0.248 313 I C 2.337 178.551 176.117 0.161 0.000 1.107 313 I CA 1.795 63.155 61.300 0.100 0.000 1.373 313 I CB -0.172 37.853 38.000 0.042 0.000 1.055 313 I HN 0.331 nan 8.210 nan 0.000 0.418 314 M N 0.318 120.005 119.600 0.145 0.000 2.149 314 M HA -0.227 4.249 4.480 -0.007 0.000 0.261 314 M C 1.680 178.036 176.300 0.093 0.000 1.064 314 M CA 1.878 57.258 55.300 0.133 0.000 1.102 314 M CB -0.601 32.098 32.600 0.164 0.000 1.369 314 M HN 0.252 nan 8.290 nan 0.000 0.408 315 D N -0.777 119.669 120.400 0.076 0.000 2.117 315 D HA -0.126 4.510 4.640 -0.007 0.000 0.198 315 D C 2.143 178.484 176.300 0.068 0.000 0.982 315 D CA 1.519 55.557 54.000 0.063 0.000 0.828 315 D CB -0.568 40.254 40.800 0.037 0.000 0.967 315 D HN 0.276 nan 8.370 nan 0.000 0.464 316 V N 1.278 121.242 119.914 0.083 0.000 2.255 316 V HA -0.287 3.829 4.120 -0.007 0.000 0.247 316 V C 2.592 178.716 176.094 0.050 0.000 1.051 316 V CA 1.585 63.941 62.300 0.094 0.000 1.018 316 V CB -0.482 31.445 31.823 0.173 0.000 0.641 316 V HN 0.200 nan 8.190 nan 0.000 0.445 317 M N -0.402 119.220 119.600 0.037 0.000 2.117 317 M HA -0.192 4.284 4.480 -0.007 0.000 0.262 317 M C 1.985 178.395 176.300 0.185 0.000 1.065 317 M CA 1.848 57.110 55.300 -0.064 0.000 1.114 317 M CB -0.667 31.745 32.600 -0.312 0.000 1.361 317 M HN 0.322 nan 8.290 nan 0.000 0.408 318 D N -0.053 120.454 120.400 0.179 0.000 2.178 318 D HA -0.103 4.534 4.640 -0.007 0.000 0.201 318 D C 2.065 178.425 176.300 0.101 0.000 0.980 318 D CA 1.063 55.191 54.000 0.213 0.000 0.842 318 D CB -0.207 40.692 40.800 0.165 0.000 0.948 318 D HN 0.340 nan 8.370 nan 0.000 0.472 319 R N 0.032 120.568 120.500 0.060 0.000 2.073 319 R HA 0.043 4.379 4.340 -0.007 0.000 0.229 319 R C 2.530 178.823 176.300 -0.011 0.000 1.120 319 R CA 0.541 56.655 56.100 0.023 0.000 0.967 319 R CB -0.192 30.123 30.300 0.025 0.000 0.862 319 R HN 0.218 nan 8.270 nan 0.000 0.436 320 I N 0.656 121.203 120.570 -0.039 0.000 2.208 320 I HA -0.241 3.925 4.170 -0.007 0.000 0.245 320 I C 0.688 176.693 176.117 -0.185 0.000 1.097 320 I CA 1.059 62.289 61.300 -0.115 0.000 1.363 320 I CB -0.135 37.730 38.000 -0.226 0.000 1.051 320 I HN 0.127 nan 8.210 nan 0.000 0.413 321 N N -0.040 118.545 118.700 -0.192 0.000 2.707 321 N HA 0.192 4.928 4.740 -0.007 0.000 0.249 321 N C -2.132 173.214 175.510 -0.275 0.000 1.299 321 N CA -1.705 51.093 53.050 -0.420 0.000 0.769 321 N CB 0.896 38.769 38.487 -1.024 0.000 1.236 321 N HN -0.210 nan 8.380 nan 0.000 0.524 322 P HA -0.034 nan 4.420 nan 0.000 0.220 322 P C 0.467 177.723 177.300 -0.073 0.000 1.148 322 P CA 0.900 63.968 63.100 -0.053 0.000 0.803 322 P CB 0.400 32.079 31.700 -0.036 0.000 0.782 323 D N -1.051 119.296 120.400 -0.088 0.000 2.310 323 D HA -0.021 4.615 4.640 -0.007 0.000 0.212 323 D C 1.708 177.948 176.300 -0.100 0.000 0.965 323 D CA 1.345 55.360 54.000 0.024 0.000 0.879 323 D CB -0.395 40.456 40.800 0.084 0.000 0.921 323 D HN 0.088 nan 8.370 nan 0.000 0.510 324 G N 1.392 109.892 108.800 -0.499 0.000 2.629 324 G HA2 -0.400 3.556 3.960 -0.007 0.000 0.313 324 G HA3 -0.400 3.556 3.960 -0.007 0.000 0.313 324 G C 0.927 175.255 174.900 -0.952 0.000 1.217 324 G CA 0.607 45.146 45.100 -0.935 0.000 0.994 324 G HN 0.316 nan 8.290 nan 0.000 0.549 325 M N 1.794 121.071 119.600 -0.537 0.000 2.561 325 M HA 0.317 4.793 4.480 -0.007 0.000 0.238 325 M C 2.437 178.537 176.300 -0.333 0.000 1.131 325 M CA 1.013 55.892 55.300 -0.701 0.000 1.046 325 M CB 0.225 32.724 32.600 -0.169 0.000 1.532 325 M HN 0.619 nan 8.290 nan 0.000 0.497 326 A N -0.505 122.172 122.820 -0.238 0.000 2.251 326 A HA -0.003 4.314 4.320 -0.007 0.000 0.209 326 A C 1.695 179.228 177.584 -0.085 0.000 1.187 326 A CA 0.097 51.994 52.037 -0.234 0.000 0.823 326 A CB -0.666 17.984 19.000 -0.584 0.000 0.846 326 A HN 0.518 nan 8.150 nan 0.000 0.486 327 F N 0.405 120.269 119.950 -0.143 0.000 2.134 327 F HA -0.171 4.353 4.527 -0.006 0.000 0.299 327 F C 2.088 177.830 175.800 -0.096 0.000 1.097 327 F CA 2.060 59.964 58.000 -0.160 0.000 1.264 327 F CB -0.195 38.647 39.000 -0.263 0.000 1.001 327 F HN 0.054 nan 8.300 nan 0.000 0.479 328 V N 2.215 122.250 119.914 0.203 0.000 2.233 328 V HA -0.255 3.861 4.120 -0.007 0.000 0.247 328 V C -0.345 175.693 176.094 -0.094 0.000 1.050 328 V CA 2.645 64.893 62.300 -0.086 0.000 1.010 328 V CB -2.033 29.730 31.823 -0.101 0.000 0.637 328 V HN 0.266 nan 8.190 nan 0.000 0.444 329 P HA -0.105 nan 4.420 nan 0.000 0.219 329 P C 1.781 178.974 177.300 -0.177 0.000 1.150 329 P CA 1.476 64.500 63.100 -0.127 0.000 0.814 329 P CB 0.019 31.496 31.700 -0.372 0.000 0.787 330 L N -1.695 119.374 121.223 -0.256 0.000 2.249 330 L HA 0.066 4.402 4.340 -0.007 0.000 0.207 330 L C 2.751 179.427 176.870 -0.324 0.000 1.090 330 L CA 0.864 55.552 54.840 -0.254 0.000 0.802 330 L CB -0.248 41.670 42.059 -0.235 0.000 0.947 330 L HN -0.136 nan 8.230 nan 0.000 0.453 331 R N -1.264 118.884 120.500 -0.588 0.000 2.215 331 R HA 0.155 4.491 4.340 -0.007 0.000 0.190 331 R C 2.104 178.086 176.300 -0.530 0.000 0.968 331 R CA 0.588 56.225 56.100 -0.772 0.000 1.122 331 R CB -0.282 28.970 30.300 -1.748 0.000 1.151 331 R HN 0.052 nan 8.270 nan 0.000 0.582 332 V N 2.321 121.880 119.914 -0.592 0.000 2.307 332 V HA -0.166 3.950 4.120 -0.007 0.000 0.245 332 V C 2.425 178.582 176.094 0.104 0.000 1.045 332 V CA 1.405 63.626 62.300 -0.131 0.000 1.024 332 V CB -0.341 31.416 31.823 -0.111 0.000 0.651 332 V HN 0.118 nan 8.190 nan 0.000 0.449 333 I N 0.131 120.721 120.570 0.033 0.000 2.252 333 I HA -0.080 4.086 4.170 -0.007 0.000 0.245 333 I C 0.047 176.222 176.117 0.097 0.000 1.102 333 I CA 1.562 62.916 61.300 0.091 0.000 1.385 333 I CB -2.552 35.514 38.000 0.110 0.000 1.064 333 I HN 0.338 nan 8.210 nan 0.000 0.414 334 P HA -0.186 nan 4.420 nan 0.000 0.217 334 P C 1.991 179.377 177.300 0.143 0.000 1.150 334 P CA 1.192 64.339 63.100 0.079 0.000 0.832 334 P CB -0.209 31.518 31.700 0.045 0.000 0.787 335 F N 0.361 120.357 119.950 0.077 0.000 2.095 335 F HA -0.192 4.332 4.527 -0.006 0.000 0.298 335 F C 1.902 177.749 175.800 0.079 0.000 1.104 335 F CA 1.569 59.648 58.000 0.131 0.000 1.232 335 F CB -0.891 38.291 39.000 0.302 0.000 0.987 335 F HN -0.254 nan 8.300 nan 0.000 0.475 336 L N -0.108 121.226 121.223 0.185 0.000 2.056 336 L HA -0.184 4.152 4.340 -0.007 0.000 0.207 336 L C 2.737 179.583 176.870 -0.040 0.000 1.078 336 L CA 1.529 56.393 54.840 0.040 0.000 0.749 336 L CB -0.709 41.428 42.059 0.130 0.000 0.901 336 L HN 0.099 nan 8.230 nan 0.000 0.433 337 R N 0.479 120.979 120.500 0.001 0.000 2.091 337 R HA -0.201 4.135 4.340 -0.007 0.000 0.238 337 R C 2.093 178.362 176.300 -0.052 0.000 1.136 337 R CA 1.745 57.836 56.100 -0.015 0.000 0.959 337 R CB -0.054 30.251 30.300 0.008 0.000 0.856 337 R HN 0.414 nan 8.270 nan 0.000 0.437 338 E N -0.160 119.995 120.200 -0.076 0.000 2.274 338 E HA -0.130 4.216 4.350 -0.007 0.000 0.194 338 E C 1.428 177.935 176.600 -0.156 0.000 0.996 338 E CA 0.785 57.126 56.400 -0.098 0.000 0.840 338 E CB 0.174 29.822 29.700 -0.086 0.000 0.772 338 E HN 0.285 nan 8.360 nan 0.000 0.491 339 K N -0.369 119.889 120.400 -0.237 0.000 2.525 339 K HA 0.035 4.351 4.320 -0.007 0.000 0.192 339 K C 0.928 177.452 176.600 -0.126 0.000 1.029 339 K CA 0.572 56.721 56.287 -0.230 0.000 1.029 339 K CB 0.613 32.905 32.500 -0.347 0.000 0.814 339 K HN 0.247 nan 8.250 nan 0.000 0.503 340 G N 1.030 109.774 108.800 -0.092 0.000 2.159 340 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.227 340 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.227 340 G C 0.128 175.003 174.900 -0.041 0.000 0.986 340 G CA -0.234 44.831 45.100 -0.057 0.000 0.651 340 G HN 0.096 nan 8.290 nan 0.000 0.523 341 V N 2.494 122.384 119.914 -0.039 0.000 2.485 341 V HA 0.313 4.429 4.120 -0.007 0.000 0.287 341 V C -1.188 174.898 176.094 -0.014 0.000 1.022 341 V CA -0.825 61.463 62.300 -0.020 0.000 1.067 341 V CB 0.796 32.615 31.823 -0.006 0.000 0.967 341 V HN 0.191 nan 8.190 nan 0.000 0.479 342 P HA 0.142 nan 4.420 nan 0.000 0.266 342 P C -2.043 175.255 177.300 -0.004 0.000 1.195 342 P CA -1.267 61.828 63.100 -0.009 0.000 0.768 342 P CB 0.073 31.767 31.700 -0.011 0.000 0.838 343 P HA -0.204 nan 4.420 nan 0.000 0.216 343 P C 1.047 178.349 177.300 0.003 0.000 1.150 343 P CA 1.594 64.698 63.100 0.007 0.000 0.843 343 P CB -0.000 31.705 31.700 0.009 0.000 0.787 344 E N -1.220 118.979 120.200 -0.002 0.000 2.110 344 E HA -0.109 4.237 4.350 -0.007 0.000 0.193 344 E C 1.963 178.556 176.600 -0.012 0.000 0.988 344 E CA 1.480 57.876 56.400 -0.006 0.000 0.804 344 E CB -1.499 28.196 29.700 -0.007 0.000 0.745 344 E HN 0.248 nan 8.360 nan 0.000 0.458 345 T N 0.709 115.255 114.554 -0.012 0.000 2.812 345 T HA -0.001 4.345 4.350 -0.007 0.000 0.264 345 T C 1.844 176.531 174.700 -0.022 0.000 1.042 345 T CA 0.629 62.719 62.100 -0.016 0.000 1.140 345 T CB -0.170 68.691 68.868 -0.012 0.000 0.870 345 T HN 0.057 nan 8.240 nan 0.000 0.445 346 L N 0.796 122.010 121.223 -0.015 0.000 2.083 346 L HA -0.059 4.277 4.340 -0.007 0.000 0.209 346 L C 3.028 179.865 176.870 -0.057 0.000 1.083 346 L CA 1.126 55.953 54.840 -0.022 0.000 0.752 346 L CB -0.628 41.436 42.059 0.009 0.000 0.899 346 L HN 0.246 nan 8.230 nan 0.000 0.433 347 A N 0.281 123.080 122.820 -0.035 0.000 1.933 347 A HA -0.112 4.204 4.320 -0.007 0.000 0.218 347 A C 2.405 179.946 177.584 -0.071 0.000 1.175 347 A CA 1.624 53.632 52.037 -0.048 0.000 0.628 347 A CB -1.197 17.798 19.000 -0.009 0.000 0.814 347 A HN 0.436 nan 8.150 nan 0.000 0.444 348 G N -0.557 108.212 108.800 -0.051 0.000 2.440 348 G HA2 -0.139 3.817 3.960 -0.007 0.000 0.218 348 G HA3 -0.139 3.817 3.960 -0.007 0.000 0.218 348 G C 1.500 176.357 174.900 -0.072 0.000 1.154 348 G CA 1.316 46.387 45.100 -0.049 0.000 0.767 348 G HN 0.324 nan 8.290 nan 0.000 0.552 349 V N 1.398 121.259 119.914 -0.088 0.000 2.379 349 V HA -0.120 3.996 4.120 -0.007 0.000 0.245 349 V C 3.177 179.161 176.094 -0.184 0.000 1.044 349 V CA 2.371 64.607 62.300 -0.108 0.000 1.036 349 V CB -0.525 31.247 31.823 -0.086 0.000 0.664 349 V HN 0.653 nan 8.190 nan 0.000 0.453 350 T N -3.888 110.494 114.554 -0.287 0.000 3.057 350 T HA 0.112 4.458 4.350 -0.007 0.000 0.254 350 T C 1.374 175.819 174.700 -0.426 0.000 1.094 350 T CA 0.965 62.730 62.100 -0.558 0.000 1.088 350 T CB 0.719 68.888 68.868 -1.164 0.000 0.934 350 T HN 0.224 nan 8.240 nan 0.000 0.497 351 V N 0.578 120.358 119.914 -0.225 0.000 3.054 351 V HA 0.462 4.578 4.120 -0.007 0.000 0.227 351 V C 2.953 179.014 176.094 -0.054 0.000 1.252 351 V CA 0.550 62.788 62.300 -0.104 0.000 1.279 351 V CB -0.668 31.125 31.823 -0.049 0.000 1.118 351 V HN 0.465 nan 8.190 nan 0.000 0.504 352 A N 0.832 123.622 122.820 -0.050 0.000 1.873 352 A HA -0.163 4.153 4.320 -0.007 0.000 0.215 352 A C 1.950 179.525 177.584 -0.015 0.000 1.186 352 A CA 2.103 54.125 52.037 -0.025 0.000 0.616 352 A CB -0.663 18.323 19.000 -0.023 0.000 0.823 352 A HN 0.564 nan 8.150 nan 0.000 0.442 353 N N 0.209 118.889 118.700 -0.033 0.000 2.058 353 N HA -0.080 4.656 4.740 -0.007 0.000 0.191 353 N C -0.786 174.738 175.510 0.023 0.000 1.037 353 N CA 1.770 54.807 53.050 -0.022 0.000 0.848 353 N CB -1.685 36.764 38.487 -0.064 0.000 1.021 353 N HN 0.284 nan 8.380 nan 0.000 0.422 354 P HA -0.090 nan 4.420 nan 0.000 0.216 354 P C 1.074 178.445 177.300 0.119 0.000 1.153 354 P CA 1.736 64.892 63.100 0.093 0.000 0.858 354 P CB -0.102 31.623 31.700 0.042 0.000 0.789 355 A N -0.166 122.687 122.820 0.054 0.000 1.883 355 A HA -0.253 4.063 4.320 -0.007 0.000 0.217 355 A C 2.434 180.042 177.584 0.039 0.000 1.186 355 A CA 1.995 54.052 52.037 0.033 0.000 0.624 355 A CB -1.300 17.706 19.000 0.011 0.000 0.822 355 A HN 0.035 nan 8.150 nan 0.000 0.444 356 R N -2.001 118.532 120.500 0.054 0.000 2.081 356 R HA -0.147 4.190 4.340 -0.007 0.000 0.235 356 R C 1.956 178.320 176.300 0.105 0.000 1.131 356 R CA 1.784 57.918 56.100 0.057 0.000 0.960 356 R CB -0.406 29.924 30.300 0.051 0.000 0.856 356 R HN 0.506 nan 8.270 nan 0.000 0.436 357 F N 0.838 120.764 119.950 -0.040 0.000 2.113 357 F HA -0.075 4.448 4.527 -0.007 0.000 0.297 357 F C 1.670 177.442 175.800 -0.047 0.000 1.103 357 F CA 1.391 59.364 58.000 -0.044 0.000 1.248 357 F CB -0.205 38.772 39.000 -0.037 0.000 0.999 357 F HN -0.027 nan 8.300 nan 0.000 0.475 358 L N -0.625 120.564 121.223 -0.057 0.000 2.240 358 L HA -0.008 4.328 4.340 -0.007 0.000 0.211 358 L C 1.001 177.778 176.870 -0.155 0.000 1.106 358 L CA 0.171 54.899 54.840 -0.187 0.000 0.793 358 L CB -0.718 41.305 42.059 -0.061 0.000 0.927 358 L HN -0.138 nan 8.230 nan 0.000 0.446 359 S N 1.152 116.798 115.700 -0.090 0.000 2.546 359 S HA 0.094 4.560 4.470 -0.007 0.000 0.290 359 S C -2.162 172.376 174.600 -0.103 0.000 1.262 359 S CA -0.882 57.270 58.200 -0.079 0.000 1.083 359 S CB 0.170 63.342 63.200 -0.048 0.000 0.859 359 S HN -0.020 nan 8.310 nan 0.000 0.495 360 P HA 0.215 nan 4.420 nan 0.000 0.267 360 P C -0.293 176.961 177.300 -0.078 0.000 1.209 360 P CA 0.157 63.197 63.100 -0.100 0.000 0.763 360 P CB 0.646 32.295 31.700 -0.085 0.000 0.816 361 T N 0.000 114.505 114.554 -0.081 0.000 3.816 361 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 361 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 361 T CB 0.000 68.830 68.868 -0.064 0.000 0.612 361 T HN 0.000 nan 8.240 nan 0.000 0.658