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 1ta9_1_B DATA FIRST_RESID 57 DATA SEQUENCE EFEESKDRIF TSPQKYVQGR HAFTRSYMYV KKWATKSAVV LADQNVWNIC DATA SEQUENCE ANKIVDSLSQ NGMTVTKLVF GGEASLVELD KLRKQCPDDT QVIIGVGGGK DATA SEQUENCE TMDSAKYIAH SMNLPSIICP TTASSDAATS SLSVIYTPDG QFQKYSFYPL DATA SEQUENCE NPNLIFIDTD VIVRAPVRFL ISGIGDALST WVETESVIRS NSTSFAGGVA DATA SEQUENCE SIAGRYIARA CKDTLEKYAL SAILSNTRGV CTEAFENVVE ANTLMSGLGF DATA SEQUENCE ENGGLAAAHA IHNGMTAIHG PVHRLMHGEK VAYGTLVQVV LEDWPLEDFN DATA SEQUENCE NLASFMAKCH LPITLEELGI PNVTDEELLM VGRATLRPDE SIHNMSKKFN DATA SEQUENCE PSQIADAIKA VDSYSQKWQE QTGWTERFRL PPSRHSPHLT DIHP 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 57 E HA 0.000 nan 4.350 nan 0.000 0.291 57 E C 0.000 176.597 176.600 -0.005 0.000 1.382 57 E CA 0.000 56.422 56.400 0.037 0.000 0.976 57 E CB 0.000 29.710 29.700 0.017 0.000 0.812 58 F N 1.872 121.684 119.950 -0.230 0.000 2.572 58 F HA 0.496 5.023 4.527 0.000 0.000 0.370 58 F C 0.738 176.371 175.800 -0.278 0.000 1.103 58 F CA 1.168 58.900 58.000 -0.447 0.000 1.286 58 F CB 0.697 39.163 39.000 -0.890 0.000 1.105 58 F HN 0.858 nan 8.300 nan 0.000 0.583 59 E N 3.598 123.200 120.200 -0.997 0.000 2.218 59 E HA 0.606 4.955 4.350 -0.000 0.000 0.263 59 E C -0.714 175.338 176.600 -0.913 0.000 0.879 59 E CA -0.315 55.675 56.400 -0.683 0.000 0.762 59 E CB 0.807 30.284 29.700 -0.372 0.000 1.166 59 E HN 0.995 nan 8.360 nan 0.000 0.415 60 E N 0.235 120.103 120.200 -0.553 0.000 2.248 60 E HA 0.770 5.120 4.350 -0.000 0.000 0.272 60 E C 0.087 176.572 176.600 -0.191 0.000 1.008 60 E CA -0.106 56.090 56.400 -0.341 0.000 0.856 60 E CB 1.795 31.443 29.700 -0.086 0.000 1.120 60 E HN 0.900 nan 8.360 nan 0.000 0.397 61 S N -0.405 115.221 115.700 -0.124 0.000 2.697 61 S HA 0.535 5.005 4.470 -0.000 0.000 0.289 61 S C 0.185 174.766 174.600 -0.031 0.000 1.149 61 S CA -0.385 57.770 58.200 -0.075 0.000 0.850 61 S CB 1.705 64.859 63.200 -0.077 0.000 1.151 61 S HN 0.460 nan 8.310 nan 0.000 0.491 62 K N 0.723 121.111 120.400 -0.020 0.000 2.374 62 K HA 0.298 4.618 4.320 -0.000 0.000 0.196 62 K C -0.417 176.185 176.600 0.003 0.000 1.023 62 K CA 0.209 56.493 56.287 -0.004 0.000 1.103 62 K CB 0.060 32.557 32.500 -0.004 0.000 0.848 62 K HN 0.517 nan 8.250 nan 0.000 0.528 63 D N 0.580 120.980 120.400 -0.001 0.000 2.312 63 D HA 0.048 4.688 4.640 -0.000 0.000 0.248 63 D C -0.405 175.909 176.300 0.022 0.000 1.086 63 D CA -0.229 53.776 54.000 0.008 0.000 0.948 63 D CB 0.897 41.698 40.800 0.003 0.000 1.162 63 D HN 0.013 nan 8.370 nan 0.000 0.446 64 R N 1.467 121.986 120.500 0.032 0.000 2.216 64 R HA 0.385 4.724 4.340 -0.000 0.000 0.332 64 R C -0.706 175.634 176.300 0.067 0.000 1.056 64 R CA -0.209 55.921 56.100 0.051 0.000 0.901 64 R CB -0.005 30.324 30.300 0.048 0.000 1.039 64 R HN 0.382 nan 8.270 nan 0.000 0.456 65 I N 5.116 125.736 120.570 0.083 0.000 2.509 65 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 65 I C -0.935 175.277 176.117 0.158 0.000 1.020 65 I CA -0.948 60.412 61.300 0.100 0.000 1.088 65 I CB 1.848 39.880 38.000 0.053 0.000 1.267 65 I HN 0.524 nan 8.210 nan 0.000 0.430 66 F N 4.727 124.688 119.950 0.018 0.000 2.520 66 F HA 0.648 5.175 4.527 0.000 0.000 0.322 66 F C -0.312 175.497 175.800 0.015 0.000 1.103 66 F CA -0.174 57.836 58.000 0.016 0.000 0.926 66 F CB 1.939 40.946 39.000 0.012 0.000 1.154 66 F HN 0.355 nan 8.300 nan 0.000 0.453 67 T N 3.946 118.153 114.554 -0.578 0.000 2.900 67 T HA 0.696 5.046 4.350 -0.000 0.000 0.295 67 T C -1.440 172.957 174.700 -0.504 0.000 1.044 67 T CA -0.318 61.582 62.100 -0.334 0.000 0.995 67 T CB 1.355 70.118 68.868 -0.174 0.000 1.072 67 T HN 0.867 nan 8.240 nan 0.000 0.473 68 S N 3.382 118.973 115.700 -0.182 0.000 2.587 68 S HA 0.717 5.187 4.470 -0.000 0.000 0.269 68 S C -3.062 171.543 174.600 0.007 0.000 1.154 68 S CA -0.924 57.214 58.200 -0.105 0.000 0.824 68 S CB 1.411 64.638 63.200 0.045 0.000 1.118 68 S HN 0.528 nan 8.310 nan 0.000 0.462 69 P HA 0.379 nan 4.420 nan 0.000 0.274 69 P C 0.144 177.514 177.300 0.116 0.000 1.246 69 P CA -0.315 62.818 63.100 0.055 0.000 0.795 69 P CB 0.370 32.109 31.700 0.064 0.000 1.006 70 Q N 0.088 119.979 119.800 0.153 0.000 2.172 70 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 70 Q C 0.067 176.210 176.000 0.239 0.000 0.964 70 Q CA 1.270 57.207 55.803 0.224 0.000 0.855 70 Q CB 0.111 29.062 28.738 0.355 0.000 0.918 70 Q HN 0.333 nan 8.270 nan 0.000 0.444 71 K N -0.418 120.133 120.400 0.251 0.000 2.527 71 K HA 0.299 4.619 4.320 -0.000 0.000 0.260 71 K C -1.796 174.925 176.600 0.202 0.000 0.937 71 K CA -0.759 55.670 56.287 0.237 0.000 0.826 71 K CB 1.992 34.682 32.500 0.318 0.000 1.359 71 K HN -0.048 nan 8.250 nan 0.000 0.434 72 Y N 1.035 121.368 120.300 0.055 0.000 2.329 72 Y HA 0.458 5.008 4.550 -0.000 0.000 0.328 72 Y C -1.432 174.469 175.900 0.001 0.000 0.992 72 Y CA -0.707 57.410 58.100 0.028 0.000 1.151 72 Y CB 1.319 39.796 38.460 0.029 0.000 1.150 72 Y HN 0.233 nan 8.280 nan 0.000 0.450 73 V N 6.793 126.433 119.914 -0.456 0.000 2.531 73 V HA 0.445 4.565 4.120 -0.000 0.000 0.301 73 V C -0.956 174.879 176.094 -0.432 0.000 1.034 73 V CA -0.687 61.394 62.300 -0.366 0.000 0.865 73 V CB 1.629 33.158 31.823 -0.490 0.000 0.995 73 V HN 0.774 nan 8.190 nan 0.000 0.424 74 Q N 2.869 122.487 119.800 -0.302 0.000 2.285 74 Q HA 0.741 5.081 4.340 -0.000 0.000 0.269 74 Q C -0.627 175.297 176.000 -0.127 0.000 1.030 74 Q CA -0.388 55.262 55.803 -0.256 0.000 0.788 74 Q CB 2.360 31.002 28.738 -0.161 0.000 1.266 74 Q HN 1.006 nan 8.270 nan 0.000 0.438 75 G N 2.529 111.228 108.800 -0.168 0.000 2.579 75 G HA2 0.245 4.205 3.960 -0.000 0.000 0.292 75 G HA3 0.245 4.205 3.960 -0.000 0.000 0.292 75 G C -1.868 172.932 174.900 -0.168 0.000 1.484 75 G CA -0.970 44.072 45.100 -0.098 0.000 0.813 75 G HN 0.589 nan 8.290 nan 0.000 0.515 76 R N 0.509 120.929 120.500 -0.133 0.000 2.347 76 R HA 0.377 4.717 4.340 -0.000 0.000 0.304 76 R C 0.380 176.542 176.300 -0.230 0.000 1.072 76 R CA -0.066 55.866 56.100 -0.280 0.000 0.980 76 R CB -0.033 30.102 30.300 -0.275 0.000 0.986 76 R HN 0.832 nan 8.270 nan 0.000 0.448 77 H N 1.072 120.067 119.070 -0.125 0.000 3.237 77 H HA -0.198 4.358 4.556 0.000 0.000 0.231 77 H C 1.010 176.311 175.328 -0.044 0.000 1.148 77 H CA 0.777 56.781 56.048 -0.073 0.000 1.155 77 H CB -1.681 28.079 29.762 -0.004 0.000 1.210 77 H HN 0.757 nan 8.280 nan 0.000 0.317 78 A N 0.589 123.357 122.820 -0.087 0.000 1.986 78 A HA -0.178 4.141 4.320 -0.000 0.000 0.220 78 A C 1.906 179.616 177.584 0.211 0.000 1.171 78 A CA 1.769 53.820 52.037 0.022 0.000 0.640 78 A CB -0.710 18.160 19.000 -0.217 0.000 0.811 78 A HN 0.218 nan 8.150 nan 0.000 0.451 79 F N 1.114 121.009 119.950 -0.093 0.000 2.373 79 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 79 F C 2.680 178.597 175.800 0.196 0.000 1.080 79 F CA 1.320 59.334 58.000 0.022 0.000 1.417 79 F CB -1.438 37.521 39.000 -0.069 0.000 1.070 79 F HN 0.422 nan 8.300 nan 0.000 0.546 80 T N -2.703 112.062 114.554 0.352 0.000 3.148 80 T HA 0.011 4.361 4.350 -0.000 0.000 0.253 80 T C 1.424 176.283 174.700 0.265 0.000 1.134 80 T CA 0.308 62.564 62.100 0.259 0.000 1.051 80 T CB -0.239 68.737 68.868 0.179 0.000 0.959 80 T HN 0.242 nan 8.240 nan 0.000 0.525 81 R N 0.432 121.154 120.500 0.371 0.000 2.662 81 R HA 0.393 4.733 4.340 -0.000 0.000 0.396 81 R C 1.556 178.104 176.300 0.413 0.000 1.096 81 R CA -0.115 56.184 56.100 0.331 0.000 1.081 81 R CB 0.370 30.872 30.300 0.337 0.000 1.382 81 R HN 0.237 nan 8.270 nan 0.000 0.580 82 S N 0.775 116.768 115.700 0.489 0.000 2.359 82 S HA -0.255 4.215 4.470 -0.000 0.000 0.223 82 S C 1.495 176.207 174.600 0.186 0.000 1.039 82 S CA 1.478 59.932 58.200 0.423 0.000 1.042 82 S CB -0.305 63.143 63.200 0.414 0.000 0.915 82 S HN 0.493 nan 8.310 nan 0.000 0.439 83 Y N 1.837 122.184 120.300 0.077 0.000 2.151 83 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 83 Y C 2.483 178.343 175.900 -0.067 0.000 1.166 83 Y CA 2.030 60.139 58.100 0.014 0.000 1.163 83 Y CB -0.354 38.113 38.460 0.012 0.000 0.974 83 Y HN 0.240 nan 8.280 nan 0.000 0.511 84 M N -1.156 118.370 119.600 -0.123 0.000 2.192 84 M HA -0.332 4.148 4.480 -0.000 0.000 0.259 84 M C 0.990 176.943 176.300 -0.578 0.000 1.071 84 M CA 2.151 57.215 55.300 -0.394 0.000 1.082 84 M CB -0.267 32.008 32.600 -0.541 0.000 1.373 84 M HN 0.417 nan 8.290 nan 0.000 0.408 85 Y N -1.583 118.604 120.300 -0.188 0.000 2.464 85 Y HA 0.099 4.649 4.550 0.000 0.000 0.288 85 Y C 2.191 178.024 175.900 -0.112 0.000 1.133 85 Y CA 0.502 58.487 58.100 -0.191 0.000 1.223 85 Y CB -0.654 37.609 38.460 -0.328 0.000 1.187 85 Y HN -0.093 nan 8.280 nan 0.000 0.539 86 V N 2.116 122.028 119.914 -0.002 0.000 2.469 86 V HA -0.330 3.790 4.120 -0.000 0.000 0.251 86 V C 2.198 178.263 176.094 -0.048 0.000 1.064 86 V CA 2.287 64.627 62.300 0.067 0.000 1.066 86 V CB -0.865 30.965 31.823 0.012 0.000 0.667 86 V HN 0.506 nan 8.190 nan 0.000 0.461 87 K N 0.722 120.878 120.400 -0.407 0.000 2.360 87 K HA -0.219 4.101 4.320 -0.000 0.000 0.201 87 K C 1.848 178.256 176.600 -0.320 0.000 1.046 87 K CA 1.555 57.531 56.287 -0.518 0.000 0.940 87 K CB -0.342 31.625 32.500 -0.888 0.000 0.748 87 K HN 0.378 nan 8.250 nan 0.000 0.465 88 K N -0.367 119.811 120.400 -0.370 0.000 2.283 88 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 88 K C 1.334 177.507 176.600 -0.710 0.000 1.048 88 K CA 1.186 57.081 56.287 -0.655 0.000 0.948 88 K CB 0.042 31.861 32.500 -1.135 0.000 0.742 88 K HN 0.404 nan 8.250 nan 0.000 0.458 89 W N -0.645 120.599 121.300 -0.093 0.000 2.904 89 W HA 0.373 5.033 4.660 0.000 0.000 0.265 89 W C 0.059 176.545 176.519 -0.054 0.000 1.138 89 W CA -0.287 57.021 57.345 -0.062 0.000 1.455 89 W CB 0.697 30.124 29.460 -0.055 0.000 0.924 89 W HN -0.187 nan 8.180 nan 0.000 0.619 90 A N 0.667 123.569 122.820 0.138 0.000 2.488 90 A HA 0.516 4.836 4.320 -0.000 0.000 0.295 90 A C 0.228 177.840 177.584 0.046 0.000 1.045 90 A CA 0.027 52.115 52.037 0.086 0.000 0.703 90 A CB 0.673 19.738 19.000 0.107 0.000 1.271 90 A HN 0.019 nan 8.150 nan 0.000 0.400 91 T N -2.098 112.498 114.554 0.070 0.000 3.004 91 T HA 0.432 4.782 4.350 -0.000 0.000 0.266 91 T C 1.121 175.915 174.700 0.157 0.000 0.986 91 T CA 1.187 63.375 62.100 0.146 0.000 0.902 91 T CB 0.337 69.278 68.868 0.121 0.000 1.118 91 T HN 1.056 nan 8.240 nan 0.000 0.522 92 K N 0.857 121.319 120.400 0.103 0.000 2.325 92 K HA 0.657 4.977 4.320 -0.000 0.000 0.203 92 K C 1.016 177.660 176.600 0.074 0.000 1.128 92 K CA 0.578 56.913 56.287 0.080 0.000 0.931 92 K CB 0.307 32.840 32.500 0.055 0.000 1.125 92 K HN 0.360 nan 8.250 nan 0.000 0.487 93 S N -0.755 114.987 115.700 0.071 0.000 2.548 93 S HA 0.728 5.198 4.470 -0.000 0.000 0.276 93 S C -1.714 172.925 174.600 0.065 0.000 1.129 93 S CA 0.071 58.309 58.200 0.063 0.000 0.931 93 S CB 1.440 64.669 63.200 0.048 0.000 1.068 93 S HN 1.188 nan 8.310 nan 0.000 0.480 94 A N 3.137 125.998 122.820 0.067 0.000 2.539 94 A HA 0.805 5.125 4.320 -0.000 0.000 0.296 94 A C -1.403 176.219 177.584 0.062 0.000 1.073 94 A CA -0.569 51.504 52.037 0.061 0.000 0.700 94 A CB 1.684 20.726 19.000 0.069 0.000 1.296 94 A HN 0.782 nan 8.150 nan 0.000 0.405 95 V N 1.442 121.386 119.914 0.049 0.000 2.435 95 V HA 0.505 4.625 4.120 -0.000 0.000 0.290 95 V C -0.470 175.661 176.094 0.062 0.000 1.030 95 V CA -0.408 61.931 62.300 0.065 0.000 0.881 95 V CB 1.567 33.420 31.823 0.050 0.000 0.983 95 V HN 0.657 nan 8.190 nan 0.000 0.445 96 V N 6.375 126.360 119.914 0.119 0.000 2.378 96 V HA 0.457 4.577 4.120 -0.000 0.000 0.288 96 V C -0.483 175.696 176.094 0.143 0.000 1.016 96 V CA -0.540 61.806 62.300 0.077 0.000 0.840 96 V CB 1.539 33.426 31.823 0.106 0.000 0.994 96 V HN 0.643 nan 8.190 nan 0.000 0.431 97 L N 5.285 126.510 121.223 0.003 0.000 2.313 97 L HA 0.980 5.320 4.340 -0.000 0.000 0.283 97 L C -0.110 176.688 176.870 -0.120 0.000 1.013 97 L CA 0.015 54.883 54.840 0.047 0.000 0.816 97 L CB 1.306 43.375 42.059 0.018 0.000 1.236 97 L HN 0.813 nan 8.230 nan 0.000 0.419 98 A N 3.135 125.933 122.820 -0.037 0.000 2.594 98 A HA 0.576 4.896 4.320 -0.000 0.000 0.296 98 A C -1.489 176.177 177.584 0.137 0.000 1.061 98 A CA -0.556 51.356 52.037 -0.208 0.000 0.689 98 A CB 0.846 19.364 19.000 -0.803 0.000 1.280 98 A HN 0.788 nan 8.150 nan 0.000 0.406 99 D N 0.739 121.250 120.400 0.185 0.000 2.371 99 D HA 0.255 4.895 4.640 -0.000 0.000 0.242 99 D C 0.939 177.421 176.300 0.304 0.000 1.218 99 D CA -0.120 54.045 54.000 0.276 0.000 0.945 99 D CB 0.497 41.428 40.800 0.219 0.000 1.137 99 D HN 0.417 nan 8.370 nan 0.000 0.464 100 Q N 0.129 120.091 119.800 0.269 0.000 2.135 100 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 100 Q C 1.705 177.832 176.000 0.211 0.000 0.981 100 Q CA 2.075 58.040 55.803 0.269 0.000 0.856 100 Q CB -0.595 28.227 28.738 0.140 0.000 0.902 100 Q HN 0.716 nan 8.270 nan 0.000 0.425 101 N N -1.367 117.408 118.700 0.124 0.000 2.069 101 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 101 N C 1.477 177.023 175.510 0.061 0.000 1.031 101 N CA 1.569 54.664 53.050 0.076 0.000 0.852 101 N CB 0.077 38.584 38.487 0.033 0.000 1.018 101 N HN 0.166 nan 8.380 nan 0.000 0.423 102 V N -0.341 119.585 119.914 0.020 0.000 2.515 102 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 102 V C 1.563 177.615 176.094 -0.070 0.000 1.058 102 V CA 1.307 63.565 62.300 -0.070 0.000 1.064 102 V CB -0.720 30.999 31.823 -0.173 0.000 0.675 102 V HN 0.454 nan 8.190 nan 0.000 0.461 103 W N 0.899 122.204 121.300 0.009 0.000 2.358 103 W HA -0.139 4.521 4.660 -0.000 0.000 0.303 103 W C 2.408 178.934 176.519 0.012 0.000 1.208 103 W CA 1.644 58.992 57.345 0.007 0.000 1.274 103 W CB -0.417 29.050 29.460 0.012 0.000 1.138 103 W HN 0.302 nan 8.180 nan 0.000 0.515 104 N N 0.102 118.950 118.700 0.247 0.000 2.142 104 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 104 N C 1.581 177.156 175.510 0.109 0.000 1.023 104 N CA 1.454 54.596 53.050 0.154 0.000 0.852 104 N CB -0.374 38.179 38.487 0.111 0.000 0.998 104 N HN 0.113 nan 8.380 nan 0.000 0.424 105 I N 0.236 120.854 120.570 0.080 0.000 2.233 105 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 105 I C 1.839 177.996 176.117 0.068 0.000 1.093 105 I CA 0.908 62.241 61.300 0.055 0.000 1.380 105 I CB -0.000 38.014 38.000 0.023 0.000 1.067 105 I HN 0.456 nan 8.210 nan 0.000 0.413 106 C N -2.923 116.408 119.300 0.052 0.000 4.921 106 C HA 0.484 4.944 4.460 -0.000 0.000 0.477 106 C C 2.604 177.573 174.990 -0.035 0.000 1.492 106 C CA -0.179 58.887 59.018 0.080 0.000 2.292 106 C CB -0.504 27.354 27.740 0.197 0.000 3.214 106 C HN 0.292 nan 8.230 nan 0.000 0.562 107 A N 2.547 125.254 122.820 -0.188 0.000 1.997 107 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 107 A C 1.879 179.381 177.584 -0.136 0.000 1.172 107 A CA 2.473 54.244 52.037 -0.444 0.000 0.645 107 A CB -0.732 17.612 19.000 -1.094 0.000 0.813 107 A HN 0.734 nan 8.150 nan 0.000 0.454 108 N N -0.226 118.568 118.700 0.157 0.000 2.309 108 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 108 N C 1.517 177.109 175.510 0.138 0.000 1.018 108 N CA 1.217 54.416 53.050 0.249 0.000 0.876 108 N CB -0.223 38.409 38.487 0.242 0.000 0.972 108 N HN 0.616 nan 8.380 nan 0.000 0.434 109 K N 0.712 121.169 120.400 0.096 0.000 2.097 109 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 109 K C 2.030 178.694 176.600 0.105 0.000 1.049 109 K CA 0.782 57.142 56.287 0.121 0.000 0.933 109 K CB 0.007 32.619 32.500 0.186 0.000 0.717 109 K HN 0.157 nan 8.250 nan 0.000 0.442 110 I N 0.668 121.235 120.570 -0.006 0.000 2.202 110 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 110 I C 2.243 178.404 176.117 0.075 0.000 1.091 110 I CA 0.998 62.293 61.300 -0.007 0.000 1.368 110 I CB -0.331 37.531 38.000 -0.231 0.000 1.058 110 I HN -0.082 nan 8.210 nan 0.000 0.410 111 V N 0.964 120.932 119.914 0.090 0.000 2.287 111 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 111 V C 2.112 178.278 176.094 0.118 0.000 1.053 111 V CA 2.126 64.511 62.300 0.142 0.000 1.027 111 V CB -0.750 31.213 31.823 0.234 0.000 0.646 111 V HN 0.401 nan 8.190 nan 0.000 0.447 112 D N -0.227 120.241 120.400 0.113 0.000 2.104 112 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 112 D C 2.425 178.775 176.300 0.084 0.000 0.994 112 D CA 1.837 55.891 54.000 0.089 0.000 0.830 112 D CB -0.431 40.421 40.800 0.087 0.000 0.959 112 D HN 0.425 nan 8.370 nan 0.000 0.452 113 S N -0.354 115.414 115.700 0.114 0.000 2.359 113 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 113 S C 2.093 176.764 174.600 0.117 0.000 1.035 113 S CA 0.796 59.073 58.200 0.129 0.000 1.018 113 S CB -0.289 63.030 63.200 0.199 0.000 0.876 113 S HN 0.201 nan 8.310 nan 0.000 0.448 114 L N 0.770 122.083 121.223 0.150 0.000 2.093 114 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 114 L C 2.784 179.691 176.870 0.061 0.000 1.085 114 L CA 1.184 56.128 54.840 0.173 0.000 0.755 114 L CB -0.725 41.445 42.059 0.185 0.000 0.904 114 L HN 0.304 nan 8.230 nan 0.000 0.435 115 S N -0.306 115.423 115.700 0.050 0.000 2.355 115 S HA -0.212 4.258 4.470 -0.000 0.000 0.222 115 S C 1.848 176.431 174.600 -0.029 0.000 1.031 115 S CA 1.170 59.380 58.200 0.018 0.000 0.993 115 S CB -0.250 62.970 63.200 0.033 0.000 0.859 115 S HN 0.455 nan 8.310 nan 0.000 0.453 116 Q N 0.951 120.733 119.800 -0.030 0.000 2.515 116 Q HA 0.036 4.376 4.340 -0.000 0.000 0.215 116 Q C 0.581 176.497 176.000 -0.140 0.000 0.983 116 Q CA 0.599 56.367 55.803 -0.059 0.000 0.905 116 Q CB -0.145 28.574 28.738 -0.031 0.000 0.961 116 Q HN 0.413 nan 8.270 nan 0.000 0.503 117 N N -1.021 117.539 118.700 -0.234 0.000 2.275 117 N HA 0.105 4.845 4.740 -0.000 0.000 0.236 117 N C 0.241 175.533 175.510 -0.363 0.000 1.154 117 N CA 0.648 53.408 53.050 -0.484 0.000 0.866 117 N CB 1.617 39.395 38.487 -1.182 0.000 1.093 117 N HN 0.313 nan 8.380 nan 0.000 0.515 118 G N 1.284 109.986 108.800 -0.163 0.000 2.143 118 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.249 118 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.249 118 G C 0.140 175.031 174.900 -0.015 0.000 0.981 118 G CA 0.007 45.060 45.100 -0.077 0.000 0.665 118 G HN 0.219 nan 8.290 nan 0.000 0.528 119 M N 0.907 120.513 119.600 0.010 0.000 2.314 119 M HA 0.439 4.919 4.480 -0.000 0.000 0.342 119 M C 0.278 176.611 176.300 0.055 0.000 1.171 119 M CA -0.108 55.234 55.300 0.070 0.000 1.098 119 M CB 1.392 34.077 32.600 0.141 0.000 1.559 119 M HN 0.050 nan 8.290 nan 0.000 0.459 120 T N 2.242 116.830 114.554 0.057 0.000 2.767 120 T HA 0.474 4.824 4.350 -0.000 0.000 0.288 120 T C -0.504 174.233 174.700 0.061 0.000 0.963 120 T CA -0.524 61.604 62.100 0.048 0.000 1.019 120 T CB 0.698 69.589 68.868 0.038 0.000 0.923 120 T HN 0.376 nan 8.240 nan 0.000 0.468 121 V N 4.002 123.954 119.914 0.063 0.000 2.444 121 V HA 0.346 4.466 4.120 -0.000 0.000 0.294 121 V C 0.345 176.485 176.094 0.076 0.000 1.022 121 V CA -0.870 61.479 62.300 0.082 0.000 0.850 121 V CB 1.868 33.755 31.823 0.107 0.000 0.992 121 V HN 0.919 nan 8.190 nan 0.000 0.426 122 T N 5.554 120.157 114.554 0.081 0.000 2.727 122 T HA 0.280 4.630 4.350 -0.000 0.000 0.298 122 T C 0.019 174.791 174.700 0.119 0.000 0.942 122 T CA -0.368 61.776 62.100 0.073 0.000 0.997 122 T CB 0.046 68.951 68.868 0.063 0.000 0.917 122 T HN 0.515 nan 8.240 nan 0.000 0.487 123 K N 4.223 124.677 120.400 0.091 0.000 2.267 123 K HA 0.447 4.767 4.320 -0.000 0.000 0.282 123 K C -0.467 176.191 176.600 0.097 0.000 1.078 123 K CA -0.343 56.025 56.287 0.134 0.000 0.903 123 K CB 0.822 33.211 32.500 -0.185 0.000 1.111 123 K HN 0.449 nan 8.250 nan 0.000 0.475 124 L N 2.749 124.142 121.223 0.284 0.000 2.334 124 L HA 0.497 4.837 4.340 -0.000 0.000 0.273 124 L C -0.381 176.723 176.870 0.390 0.000 1.013 124 L CA -1.419 53.558 54.840 0.229 0.000 0.816 124 L CB 1.930 44.107 42.059 0.197 0.000 1.278 124 L HN 0.231 nan 8.230 nan 0.000 0.431 125 V N 2.448 122.522 119.914 0.265 0.000 2.347 125 V HA 0.238 4.358 4.120 -0.000 0.000 0.280 125 V C -0.216 176.064 176.094 0.309 0.000 1.021 125 V CA -0.447 62.058 62.300 0.341 0.000 0.847 125 V CB 1.337 33.251 31.823 0.151 0.000 0.990 125 V HN 0.468 nan 8.190 nan 0.000 0.444 126 F N 3.608 123.663 119.950 0.174 0.000 2.543 126 F HA 0.402 4.929 4.527 -0.000 0.000 0.375 126 F C 1.439 177.289 175.800 0.083 0.000 1.075 126 F CA 0.007 58.069 58.000 0.102 0.000 1.225 126 F CB 1.116 40.158 39.000 0.070 0.000 1.099 126 F HN 0.617 nan 8.300 nan 0.000 0.561 127 G N 3.251 111.786 108.800 -0.442 0.000 2.956 127 G HA2 0.243 4.203 3.960 -0.000 0.000 0.207 127 G HA3 0.243 4.203 3.960 -0.000 0.000 0.207 127 G C 1.247 175.773 174.900 -0.624 0.000 1.162 127 G CA 0.347 45.203 45.100 -0.406 0.000 0.796 127 G HN 1.433 nan 8.290 nan 0.000 0.527 128 G N -1.464 106.585 108.800 -1.251 0.000 2.284 128 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.261 128 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.261 128 G C 0.350 174.880 174.900 -0.617 0.000 0.997 128 G CA 1.009 45.653 45.100 -0.761 0.000 0.621 128 G HN 1.337 nan 8.290 nan 0.000 0.534 129 E N 0.140 119.935 120.200 -0.675 0.000 2.055 129 E HA 0.801 5.151 4.350 -0.000 0.000 0.274 129 E C 0.404 176.974 176.600 -0.051 0.000 0.949 129 E CA 0.375 56.633 56.400 -0.235 0.000 0.775 129 E CB 0.977 30.586 29.700 -0.152 0.000 1.097 129 E HN 1.842 nan 8.360 nan 0.000 0.404 130 A N 2.180 125.145 122.820 0.243 0.000 2.916 130 A HA 0.564 4.884 4.320 -0.000 0.000 0.254 130 A C 1.236 178.889 177.584 0.115 0.000 1.544 130 A CA 0.633 52.879 52.037 0.349 0.000 1.224 130 A CB -1.091 18.100 19.000 0.319 0.000 1.012 130 A HN 1.106 nan 8.150 nan 0.000 0.636 131 S N -0.503 115.235 115.700 0.064 0.000 2.610 131 S HA 0.578 5.048 4.470 -0.000 0.000 0.273 131 S C 1.096 175.677 174.600 -0.032 0.000 1.274 131 S CA -0.623 57.578 58.200 0.002 0.000 1.023 131 S CB 0.285 63.485 63.200 -0.000 0.000 0.962 131 S HN 0.372 nan 8.310 nan 0.000 0.523 132 L N 2.213 123.389 121.223 -0.078 0.000 2.079 132 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 132 L C 2.941 179.813 176.870 0.003 0.000 1.081 132 L CA 1.521 56.298 54.840 -0.105 0.000 0.752 132 L CB -0.931 41.083 42.059 -0.076 0.000 0.896 132 L HN 0.815 nan 8.230 nan 0.000 0.433 133 V N -0.014 119.908 119.914 0.013 0.000 2.343 133 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 133 V C 2.613 178.735 176.094 0.047 0.000 1.051 133 V CA 2.866 65.186 62.300 0.033 0.000 1.036 133 V CB -1.037 30.797 31.823 0.019 0.000 0.654 133 V HN 0.423 nan 8.190 nan 0.000 0.451 134 E N 0.162 120.389 120.200 0.043 0.000 2.152 134 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 134 E C 2.067 178.739 176.600 0.119 0.000 0.983 134 E CA 1.129 57.566 56.400 0.062 0.000 0.818 134 E CB -0.525 29.195 29.700 0.034 0.000 0.758 134 E HN 0.756 nan 8.360 nan 0.000 0.467 135 L N 0.565 121.866 121.223 0.129 0.000 2.056 135 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 135 L C 2.222 179.232 176.870 0.233 0.000 1.078 135 L CA 1.537 56.495 54.840 0.197 0.000 0.749 135 L CB -0.316 41.811 42.059 0.115 0.000 0.901 135 L HN 0.289 nan 8.230 nan 0.000 0.433 136 D N 0.555 121.074 120.400 0.199 0.000 2.178 136 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 136 D C 2.394 178.766 176.300 0.120 0.000 0.974 136 D CA 1.641 55.747 54.000 0.177 0.000 0.841 136 D CB 0.123 41.010 40.800 0.145 0.000 0.953 136 D HN 0.318 nan 8.370 nan 0.000 0.478 137 K N 1.159 121.621 120.400 0.103 0.000 2.057 137 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 137 K C 2.326 178.979 176.600 0.089 0.000 1.050 137 K CA 0.627 56.962 56.287 0.080 0.000 0.935 137 K CB -1.118 31.421 32.500 0.065 0.000 0.715 137 K HN 0.146 nan 8.250 nan 0.000 0.439 138 L N 0.043 121.337 121.223 0.119 0.000 2.017 138 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 138 L C 3.414 180.346 176.870 0.104 0.000 1.073 138 L CA 1.644 56.560 54.840 0.126 0.000 0.745 138 L CB -0.752 41.410 42.059 0.173 0.000 0.894 138 L HN 0.556 nan 8.230 nan 0.000 0.432 139 R N 0.972 121.538 120.500 0.110 0.000 2.117 139 R HA -0.202 4.138 4.340 -0.000 0.000 0.243 139 R C 2.382 178.715 176.300 0.055 0.000 1.143 139 R CA 2.127 58.273 56.100 0.076 0.000 0.968 139 R CB -1.805 28.540 30.300 0.076 0.000 0.863 139 R HN 0.491 nan 8.270 nan 0.000 0.444 140 K N 0.909 121.344 120.400 0.059 0.000 2.442 140 K HA -0.059 4.261 4.320 -0.000 0.000 0.198 140 K C 1.972 178.596 176.600 0.040 0.000 1.042 140 K CA 1.453 57.767 56.287 0.044 0.000 0.958 140 K CB -0.289 32.237 32.500 0.044 0.000 0.766 140 K HN 0.789 nan 8.250 nan 0.000 0.474 141 Q N -0.850 118.979 119.800 0.049 0.000 2.319 141 Q HA 0.153 4.493 4.340 -0.000 0.000 0.202 141 Q C -0.364 175.662 176.000 0.043 0.000 0.896 141 Q CA -0.369 55.461 55.803 0.045 0.000 0.942 141 Q CB 0.226 28.996 28.738 0.054 0.000 1.083 141 Q HN 0.559 nan 8.270 nan 0.000 0.510 142 C N 2.716 122.040 119.300 0.041 0.000 2.285 142 C HA 0.383 4.843 4.460 -0.000 0.000 0.335 142 C C -1.959 173.046 174.990 0.026 0.000 1.267 142 C CA -1.791 57.248 59.018 0.035 0.000 1.762 142 C CB 0.014 27.773 27.740 0.031 0.000 2.365 142 C HN 0.243 nan 8.230 nan 0.000 0.527 143 P HA 0.039 nan 4.420 nan 0.000 0.267 143 P C 0.582 177.892 177.300 0.016 0.000 1.200 143 P CA 0.342 63.454 63.100 0.020 0.000 0.772 143 P CB 0.609 32.322 31.700 0.023 0.000 0.855 144 D N 1.188 121.596 120.400 0.013 0.000 2.263 144 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 144 D C 0.878 177.184 176.300 0.010 0.000 0.971 144 D CA 1.256 55.261 54.000 0.008 0.000 0.867 144 D CB -0.173 40.631 40.800 0.007 0.000 0.929 144 D HN 0.573 nan 8.370 nan 0.000 0.492 145 D N 0.359 120.767 120.400 0.014 0.000 2.336 145 D HA -0.047 4.593 4.640 -0.000 0.000 0.228 145 D C -0.020 176.293 176.300 0.022 0.000 1.120 145 D CA -0.045 53.965 54.000 0.017 0.000 0.839 145 D CB -0.430 40.381 40.800 0.018 0.000 0.932 145 D HN -0.215 nan 8.370 nan 0.000 0.509 146 T N 1.272 115.838 114.554 0.020 0.000 2.853 146 T HA 0.032 4.382 4.350 -0.000 0.000 0.298 146 T C 1.165 175.879 174.700 0.023 0.000 0.978 146 T CA 0.148 62.262 62.100 0.024 0.000 1.152 146 T CB 1.520 70.399 68.868 0.019 0.000 0.914 146 T HN 0.150 nan 8.240 nan 0.000 0.539 147 Q N 1.547 121.367 119.800 0.034 0.000 2.391 147 Q HA 0.351 4.691 4.340 -0.000 0.000 0.211 147 Q C 0.363 176.388 176.000 0.041 0.000 0.908 147 Q CA 0.105 55.934 55.803 0.043 0.000 0.920 147 Q CB 0.791 29.565 28.738 0.060 0.000 1.056 147 Q HN 0.440 nan 8.270 nan 0.000 0.523 148 V N 0.317 120.245 119.914 0.024 0.000 3.147 148 V HA 0.312 4.432 4.120 -0.000 0.000 0.299 148 V C -2.004 174.074 176.094 -0.026 0.000 1.302 148 V CA -0.914 61.380 62.300 -0.009 0.000 1.015 148 V CB 2.285 34.108 31.823 0.001 0.000 1.086 148 V HN -0.008 nan 8.190 nan 0.000 0.437 149 I N 6.047 126.579 120.570 -0.064 0.000 2.339 149 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 149 I C -0.203 175.862 176.117 -0.087 0.000 0.994 149 I CA -0.337 60.928 61.300 -0.058 0.000 1.191 149 I CB 1.354 39.315 38.000 -0.064 0.000 1.343 149 I HN 0.452 nan 8.210 nan 0.000 0.458 150 I N 5.364 125.893 120.570 -0.068 0.000 2.354 150 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 150 I C 0.669 176.717 176.117 -0.115 0.000 1.007 150 I CA -0.424 60.820 61.300 -0.093 0.000 1.167 150 I CB 1.809 39.763 38.000 -0.076 0.000 1.320 150 I HN 0.623 nan 8.210 nan 0.000 0.458 151 G N 5.989 114.711 108.800 -0.131 0.000 2.335 151 G HA2 0.565 4.525 3.960 -0.000 0.000 0.314 151 G HA3 0.565 4.525 3.960 -0.000 0.000 0.314 151 G C -0.695 174.098 174.900 -0.178 0.000 1.129 151 G CA -0.285 44.721 45.100 -0.157 0.000 0.912 151 G HN 0.352 nan 8.290 nan 0.000 0.443 152 V N 2.437 122.208 119.914 -0.238 0.000 2.407 152 V HA 0.929 5.049 4.120 -0.000 0.000 0.291 152 V C 0.742 176.704 176.094 -0.220 0.000 1.018 152 V CA 0.600 62.744 62.300 -0.261 0.000 0.842 152 V CB 0.468 32.035 31.823 -0.427 0.000 0.996 152 V HN 1.463 nan 8.190 nan 0.000 0.426 153 G N 3.825 112.540 108.800 -0.142 0.000 2.292 153 G HA2 0.381 4.341 3.960 -0.000 0.000 0.194 153 G HA3 0.381 4.341 3.960 -0.000 0.000 0.194 153 G C 0.013 174.865 174.900 -0.081 0.000 1.329 153 G CA 0.018 45.050 45.100 -0.114 0.000 1.100 153 G HN 1.058 nan 8.290 nan 0.000 0.470 154 G N -0.758 108.006 108.800 -0.061 0.000 2.532 154 G HA2 0.577 4.537 3.960 -0.000 0.000 0.291 154 G HA3 0.577 4.537 3.960 -0.000 0.000 0.291 154 G C 1.468 176.359 174.900 -0.016 0.000 1.349 154 G CA 0.706 45.796 45.100 -0.017 0.000 1.038 154 G HN 1.767 nan 8.290 nan 0.000 0.518 155 G N -0.313 108.504 108.800 0.028 0.000 2.513 155 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 155 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 155 G C 1.696 176.592 174.900 -0.006 0.000 1.160 155 G CA 1.345 46.456 45.100 0.018 0.000 0.767 155 G HN 0.576 nan 8.290 nan 0.000 0.571 156 K N -0.376 120.043 120.400 0.031 0.000 2.063 156 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 156 K C 2.812 179.204 176.600 -0.346 0.000 1.048 156 K CA 1.660 57.957 56.287 0.016 0.000 0.928 156 K CB -0.367 32.308 32.500 0.292 0.000 0.713 156 K HN 0.266 nan 8.250 nan 0.000 0.442 157 T N 1.455 115.751 114.554 -0.430 0.000 2.777 157 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 157 T C 1.879 176.354 174.700 -0.375 0.000 1.040 157 T CA 1.172 62.869 62.100 -0.672 0.000 1.141 157 T CB -0.064 68.578 68.868 -0.378 0.000 0.868 157 T HN 0.168 nan 8.240 nan 0.000 0.444 158 M N 1.055 120.532 119.600 -0.204 0.000 2.117 158 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 158 M C 1.926 178.173 176.300 -0.087 0.000 1.065 158 M CA 1.367 56.594 55.300 -0.122 0.000 1.114 158 M CB -0.398 32.164 32.600 -0.064 0.000 1.361 158 M HN 0.116 nan 8.290 nan 0.000 0.408 159 D N -0.097 120.264 120.400 -0.065 0.000 2.183 159 D HA -0.060 4.580 4.640 -0.000 0.000 0.203 159 D C 2.069 178.386 176.300 0.029 0.000 0.969 159 D CA 1.104 55.116 54.000 0.020 0.000 0.842 159 D CB -0.044 40.784 40.800 0.047 0.000 0.957 159 D HN 0.232 nan 8.370 nan 0.000 0.484 160 S N 0.698 116.339 115.700 -0.098 0.000 2.383 160 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 160 S C 2.127 176.736 174.600 0.014 0.000 1.026 160 S CA 0.982 59.150 58.200 -0.053 0.000 0.981 160 S CB -0.046 62.971 63.200 -0.304 0.000 0.818 160 S HN 0.335 nan 8.310 nan 0.000 0.472 161 A N 1.879 124.650 122.820 -0.081 0.000 1.902 161 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 161 A C 2.040 179.583 177.584 -0.068 0.000 1.181 161 A CA 1.411 53.405 52.037 -0.071 0.000 0.623 161 A CB -0.401 18.530 19.000 -0.114 0.000 0.818 161 A HN 0.445 nan 8.150 nan 0.000 0.443 162 K N -1.752 118.601 120.400 -0.078 0.000 2.057 162 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 162 K C 1.992 178.458 176.600 -0.222 0.000 1.049 162 K CA 1.641 57.801 56.287 -0.212 0.000 0.931 162 K CB -0.385 31.987 32.500 -0.212 0.000 0.714 162 K HN 0.607 nan 8.250 nan 0.000 0.440 163 Y N 1.876 122.143 120.300 -0.055 0.000 2.114 163 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 163 Y C 1.875 177.818 175.900 0.072 0.000 1.143 163 Y CA 1.399 59.567 58.100 0.114 0.000 1.135 163 Y CB -0.237 38.323 38.460 0.166 0.000 0.980 163 Y HN -0.084 nan 8.280 nan 0.000 0.499 164 I N 0.243 120.826 120.570 0.021 0.000 2.179 164 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 164 I C 2.695 178.734 176.117 -0.129 0.000 1.088 164 I CA 1.308 62.564 61.300 -0.072 0.000 1.357 164 I CB -0.874 37.153 38.000 0.044 0.000 1.051 164 I HN 0.355 nan 8.210 nan 0.000 0.409 165 A N 0.202 122.955 122.820 -0.111 0.000 1.908 165 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 165 A C 2.215 179.722 177.584 -0.128 0.000 1.181 165 A CA 2.263 54.228 52.037 -0.120 0.000 0.627 165 A CB -1.008 17.908 19.000 -0.140 0.000 0.818 165 A HN 0.548 nan 8.150 nan 0.000 0.445 166 H N -0.023 118.888 119.070 -0.265 0.000 2.353 166 H HA -0.007 4.549 4.556 0.000 0.000 0.300 166 H C 2.369 177.594 175.328 -0.172 0.000 1.090 166 H CA 2.202 58.118 56.048 -0.220 0.000 1.327 166 H CB -0.389 29.225 29.762 -0.247 0.000 1.383 166 H HN 0.445 nan 8.280 nan 0.000 0.508 167 S N 0.124 115.624 115.700 -0.332 0.000 2.419 167 S HA -0.083 4.387 4.470 -0.000 0.000 0.233 167 S C 1.951 176.406 174.600 -0.242 0.000 1.016 167 S CA 1.574 59.560 58.200 -0.357 0.000 0.974 167 S CB -0.345 62.600 63.200 -0.425 0.000 0.786 167 S HN 0.498 nan 8.310 nan 0.000 0.492 168 M N 0.215 119.702 119.600 -0.188 0.000 2.383 168 M HA 0.190 4.670 4.480 -0.000 0.000 0.247 168 M C 0.449 176.683 176.300 -0.110 0.000 1.117 168 M CA -0.115 55.112 55.300 -0.121 0.000 0.995 168 M CB -0.055 32.498 32.600 -0.080 0.000 1.480 168 M HN 0.514 nan 8.290 nan 0.000 0.485 169 N N 1.872 120.481 118.700 -0.151 0.000 2.740 169 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 169 N C -1.328 174.147 175.510 -0.058 0.000 1.062 169 N CA -0.003 52.982 53.050 -0.108 0.000 0.704 169 N CB -0.457 37.979 38.487 -0.085 0.000 0.968 169 N HN 0.365 nan 8.380 nan 0.000 0.547 170 L N 0.275 121.460 121.223 -0.064 0.000 2.319 170 L HA 0.673 5.013 4.340 -0.000 0.000 0.267 170 L C -1.872 174.961 176.870 -0.061 0.000 1.011 170 L CA -1.827 52.988 54.840 -0.042 0.000 0.818 170 L CB 1.657 43.690 42.059 -0.043 0.000 1.316 170 L HN -0.012 nan 8.230 nan 0.000 0.432 171 P HA 0.122 nan 4.420 nan 0.000 0.274 171 P C -1.163 176.005 177.300 -0.221 0.000 1.237 171 P CA -0.302 62.712 63.100 -0.144 0.000 0.793 171 P CB 1.266 32.886 31.700 -0.134 0.000 0.977 172 S N 0.677 116.195 115.700 -0.303 0.000 2.542 172 S HA 0.717 5.187 4.470 -0.000 0.000 0.293 172 S C -0.417 173.960 174.600 -0.371 0.000 1.089 172 S CA -0.903 57.130 58.200 -0.278 0.000 0.961 172 S CB 1.129 64.197 63.200 -0.220 0.000 1.062 172 S HN 0.333 nan 8.310 nan 0.000 0.483 173 I N 2.714 123.111 120.570 -0.287 0.000 2.439 173 I HA 0.363 4.533 4.170 -0.000 0.000 0.285 173 I C -1.074 174.954 176.117 -0.148 0.000 1.021 173 I CA -0.795 60.343 61.300 -0.270 0.000 1.091 173 I CB 1.540 39.392 38.000 -0.247 0.000 1.242 173 I HN 0.524 nan 8.210 nan 0.000 0.439 174 I N 5.733 126.238 120.570 -0.108 0.000 2.339 174 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 174 I C -0.315 175.803 176.117 0.002 0.000 0.994 174 I CA -0.526 60.737 61.300 -0.061 0.000 1.191 174 I CB 1.372 39.341 38.000 -0.051 0.000 1.343 174 I HN 0.567 nan 8.210 nan 0.000 0.458 175 C N 8.161 127.458 119.300 -0.005 0.000 2.492 175 C HA 0.314 4.774 4.460 -0.000 0.000 0.284 175 C C -2.087 172.923 174.990 0.034 0.000 1.082 175 C CA -1.488 57.566 59.018 0.059 0.000 1.555 175 C CB 0.348 28.105 27.740 0.029 0.000 1.798 175 C HN 0.515 nan 8.230 nan 0.000 0.413 176 P HA 0.129 nan 4.420 nan 0.000 0.271 176 P C 0.697 177.995 177.300 -0.002 0.000 1.216 176 P CA 0.603 63.702 63.100 -0.002 0.000 0.771 176 P CB 0.964 32.667 31.700 0.006 0.000 0.864 177 T N -1.683 112.851 114.554 -0.035 0.000 3.069 177 T HA 0.174 4.524 4.350 -0.000 0.000 0.252 177 T C 0.613 175.244 174.700 -0.115 0.000 1.053 177 T CA 0.077 62.146 62.100 -0.053 0.000 0.964 177 T CB -0.502 68.327 68.868 -0.065 0.000 1.005 177 T HN 0.607 nan 8.240 nan 0.000 0.532 178 T N -1.656 112.836 114.554 -0.104 0.000 2.843 178 T HA 0.723 5.073 4.350 -0.000 0.000 0.302 178 T C -0.840 173.861 174.700 0.002 0.000 1.232 178 T CA -0.625 61.415 62.100 -0.101 0.000 1.009 178 T CB 1.688 70.395 68.868 -0.268 0.000 1.254 178 T HN 0.173 nan 8.240 nan 0.000 0.504 179 A N 1.193 124.050 122.820 0.061 0.000 3.257 179 A HA 0.570 4.890 4.320 -0.000 0.000 0.308 179 A C 1.191 178.849 177.584 0.123 0.000 1.175 179 A CA -0.099 51.978 52.037 0.065 0.000 1.018 179 A CB -0.668 18.339 19.000 0.013 0.000 1.088 179 A HN 1.119 nan 8.150 nan 0.000 0.567 180 S N -0.621 115.177 115.700 0.163 0.000 2.535 180 S HA 0.319 4.789 4.470 -0.000 0.000 0.214 180 S C 0.656 175.359 174.600 0.172 0.000 0.980 180 S CA 0.481 58.808 58.200 0.212 0.000 0.907 180 S CB -0.354 63.055 63.200 0.349 0.000 0.790 180 S HN 1.453 nan 8.310 nan 0.000 0.510 181 S N 0.917 116.696 115.700 0.133 0.000 2.636 181 S HA 0.456 4.926 4.470 -0.000 0.000 0.268 181 S C -1.642 173.008 174.600 0.082 0.000 1.159 181 S CA -0.330 57.943 58.200 0.121 0.000 0.815 181 S CB 0.866 64.117 63.200 0.084 0.000 1.130 181 S HN 0.156 nan 8.310 nan 0.000 0.471 182 D N 0.144 120.580 120.400 0.061 0.000 2.491 182 D HA 0.487 5.127 4.640 -0.000 0.000 0.228 182 D C 1.304 177.679 176.300 0.125 0.000 1.183 182 D CA 0.089 54.146 54.000 0.095 0.000 0.827 182 D CB 0.226 41.103 40.800 0.127 0.000 0.989 182 D HN 0.646 nan 8.370 nan 0.000 0.494 183 A N 0.641 123.495 122.820 0.056 0.000 2.014 183 A HA 0.218 4.538 4.320 -0.000 0.000 0.218 183 A C 2.331 179.968 177.584 0.087 0.000 1.163 183 A CA 1.125 53.199 52.037 0.062 0.000 0.652 183 A CB -0.623 18.374 19.000 -0.005 0.000 0.808 183 A HN 0.356 nan 8.150 nan 0.000 0.449 184 A N 0.205 123.072 122.820 0.077 0.000 1.896 184 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 184 A C 2.440 180.066 177.584 0.069 0.000 1.206 184 A CA 2.959 55.037 52.037 0.067 0.000 0.647 184 A CB -1.546 17.504 19.000 0.082 0.000 0.828 184 A HN 0.903 nan 8.150 nan 0.000 0.455 185 T N -1.693 112.915 114.554 0.089 0.000 3.088 185 T HA 0.151 4.501 4.350 -0.000 0.000 0.259 185 T C 1.002 175.711 174.700 0.014 0.000 1.122 185 T CA 0.823 62.956 62.100 0.055 0.000 1.095 185 T CB -0.821 68.072 68.868 0.041 0.000 0.930 185 T HN 0.755 nan 8.240 nan 0.000 0.508 186 S N 0.791 116.522 115.700 0.052 0.000 2.603 186 S HA 0.351 4.821 4.470 -0.000 0.000 0.268 186 S C 0.823 175.456 174.600 0.054 0.000 1.317 186 S CA -0.596 57.621 58.200 0.029 0.000 1.012 186 S CB 1.305 64.610 63.200 0.176 0.000 0.926 186 S HN 0.198 nan 8.310 nan 0.000 0.539 187 S N 1.106 116.832 115.700 0.044 0.000 2.605 187 S HA 0.284 4.754 4.470 -0.000 0.000 0.217 187 S C 0.375 175.039 174.600 0.107 0.000 0.958 187 S CA -0.420 57.862 58.200 0.137 0.000 0.919 187 S CB -0.693 62.588 63.200 0.135 0.000 0.780 187 S HN 0.543 nan 8.310 nan 0.000 0.507 188 L N 0.668 121.884 121.223 -0.012 0.000 2.400 188 L HA 0.611 4.951 4.340 -0.000 0.000 0.264 188 L C 0.018 176.882 176.870 -0.009 0.000 1.061 188 L CA -0.515 54.213 54.840 -0.188 0.000 0.799 188 L CB 1.166 43.066 42.059 -0.265 0.000 1.240 188 L HN -0.077 nan 8.230 nan 0.000 0.461 189 S N 0.234 115.906 115.700 -0.047 0.000 2.706 189 S HA 0.448 4.918 4.470 -0.000 0.000 0.270 189 S C -0.270 174.377 174.600 0.079 0.000 1.163 189 S CA -0.606 57.624 58.200 0.050 0.000 1.042 189 S CB 1.610 64.844 63.200 0.057 0.000 1.079 189 S HN 0.511 nan 8.310 nan 0.000 0.474 190 V N 4.345 124.342 119.914 0.138 0.000 2.479 190 V HA 0.462 4.582 4.120 -0.000 0.000 0.281 190 V C -0.025 176.090 176.094 0.034 0.000 1.031 190 V CA 0.315 62.719 62.300 0.173 0.000 1.038 190 V CB 0.039 32.004 31.823 0.237 0.000 0.981 190 V HN 0.693 nan 8.190 nan 0.000 0.478 191 I N 5.704 126.211 120.570 -0.105 0.000 2.339 191 I HA 0.637 4.807 4.170 -0.000 0.000 0.290 191 I C 0.066 176.051 176.117 -0.220 0.000 0.994 191 I CA -0.352 60.859 61.300 -0.149 0.000 1.191 191 I CB 0.373 38.268 38.000 -0.176 0.000 1.343 191 I HN 0.762 nan 8.210 nan 0.000 0.458 192 Y N 2.730 122.974 120.300 -0.095 0.000 2.492 192 Y HA 0.609 5.159 4.550 -0.000 0.000 0.346 192 Y C 0.667 176.551 175.900 -0.027 0.000 0.997 192 Y CA -1.393 56.671 58.100 -0.060 0.000 1.025 192 Y CB 1.034 39.519 38.460 0.041 0.000 1.263 192 Y HN 0.636 nan 8.280 nan 0.000 0.454 193 T N 1.036 115.578 114.554 -0.020 0.000 2.734 193 T HA 0.191 4.541 4.350 -0.000 0.000 0.314 193 T C -1.417 173.292 174.700 0.016 0.000 1.057 193 T CA -0.434 61.663 62.100 -0.006 0.000 1.047 193 T CB 0.760 69.630 68.868 0.003 0.000 0.991 193 T HN 0.608 nan 8.240 nan 0.000 0.540 194 P HA 0.026 nan 4.420 nan 0.000 0.228 194 P C 1.011 178.321 177.300 0.016 0.000 1.151 194 P CA 1.484 64.591 63.100 0.011 0.000 0.770 194 P CB -0.617 31.081 31.700 -0.002 0.000 0.786 195 D N -0.792 119.622 120.400 0.024 0.000 2.333 195 D HA 0.199 4.839 4.640 -0.000 0.000 0.208 195 D C 1.738 178.106 176.300 0.112 0.000 0.984 195 D CA 1.076 55.092 54.000 0.028 0.000 0.873 195 D CB -0.421 40.382 40.800 0.004 0.000 0.935 195 D HN 0.260 nan 8.370 nan 0.000 0.521 196 G N -2.600 106.267 108.800 0.112 0.000 2.253 196 G HA2 0.234 4.194 3.960 -0.000 0.000 0.209 196 G HA3 0.234 4.194 3.960 -0.000 0.000 0.209 196 G C 0.916 175.892 174.900 0.126 0.000 0.997 196 G CA 0.929 46.106 45.100 0.129 0.000 0.640 196 G HN 1.536 nan 8.290 nan 0.000 0.496 197 Q N 0.288 120.173 119.800 0.141 0.000 2.263 197 Q HA 0.547 4.887 4.340 -0.000 0.000 0.289 197 Q C 0.149 176.213 176.000 0.107 0.000 1.061 197 Q CA 0.219 56.088 55.803 0.110 0.000 0.927 197 Q CB -0.017 28.793 28.738 0.119 0.000 1.154 197 Q HN 1.498 nan 8.270 nan 0.000 0.378 198 F N 2.688 122.627 119.950 -0.020 0.000 2.529 198 F HA 0.418 4.945 4.527 -0.000 0.000 0.365 198 F C 1.098 176.866 175.800 -0.052 0.000 1.102 198 F CA 0.898 58.876 58.000 -0.036 0.000 1.271 198 F CB 0.740 39.715 39.000 -0.043 0.000 1.120 198 F HN 0.741 nan 8.300 nan 0.000 0.579 199 Q N 4.028 123.286 119.800 -0.904 0.000 2.514 199 Q HA 0.596 4.936 4.340 -0.000 0.000 0.208 199 Q C 0.588 176.001 176.000 -0.978 0.000 0.938 199 Q CA 1.201 56.606 55.803 -0.663 0.000 0.892 199 Q CB -0.476 28.038 28.738 -0.375 0.000 1.050 199 Q HN 1.050 nan 8.270 nan 0.000 0.595 200 K N -1.331 118.276 120.400 -1.322 0.000 2.755 200 K HA 0.654 4.974 4.320 -0.000 0.000 0.294 200 K C -1.848 174.434 176.600 -0.530 0.000 1.060 200 K CA -0.435 55.371 56.287 -0.801 0.000 0.845 200 K CB 0.165 32.511 32.500 -0.255 0.000 1.539 200 K HN 0.468 nan 8.250 nan 0.000 0.379 201 Y N 0.938 121.292 120.300 0.090 0.000 2.328 201 Y HA 0.640 5.190 4.550 0.000 0.000 0.337 201 Y C 1.170 177.107 175.900 0.062 0.000 1.008 201 Y CA -0.272 57.879 58.100 0.085 0.000 1.129 201 Y CB 1.813 40.359 38.460 0.143 0.000 1.185 201 Y HN 0.938 nan 8.280 nan 0.000 0.476 202 S N 3.565 119.307 115.700 0.070 0.000 2.489 202 S HA 0.768 5.238 4.470 -0.000 0.000 0.291 202 S C -1.019 173.480 174.600 -0.168 0.000 1.151 202 S CA -0.468 57.740 58.200 0.013 0.000 1.082 202 S CB 0.211 63.334 63.200 -0.129 0.000 1.019 202 S HN 0.369 nan 8.310 nan 0.000 0.492 203 F N 1.879 121.726 119.950 -0.172 0.000 2.469 203 F HA 0.560 5.087 4.527 -0.000 0.000 0.332 203 F C -0.446 175.191 175.800 -0.273 0.000 1.103 203 F CA -0.864 57.053 58.000 -0.138 0.000 0.979 203 F CB 1.231 40.276 39.000 0.076 0.000 1.137 203 F HN 0.483 nan 8.300 nan 0.000 0.463 204 Y N 3.339 123.692 120.300 0.088 0.000 2.376 204 Y HA 0.320 4.870 4.550 0.000 0.000 0.325 204 Y C -1.178 174.730 175.900 0.013 0.000 1.199 204 Y CA -2.092 55.960 58.100 -0.080 0.000 1.206 204 Y CB 0.617 38.989 38.460 -0.146 0.000 1.229 204 Y HN 0.366 nan 8.280 nan 0.000 0.480 205 P HA -0.073 nan 4.420 nan 0.000 0.220 205 P C -0.397 176.969 177.300 0.109 0.000 1.148 205 P CA 1.470 64.644 63.100 0.124 0.000 0.803 205 P CB 0.888 32.666 31.700 0.130 0.000 0.782 206 L N -1.374 119.918 121.223 0.115 0.000 2.327 206 L HA 0.376 4.716 4.340 -0.000 0.000 0.258 206 L C 0.046 176.951 176.870 0.058 0.000 1.024 206 L CA -1.256 53.629 54.840 0.074 0.000 0.825 206 L CB 1.628 43.723 42.059 0.060 0.000 1.386 206 L HN -0.309 nan 8.230 nan 0.000 0.417 207 N N 0.400 119.116 118.700 0.027 0.000 2.445 207 N HA 0.353 5.093 4.740 -0.000 0.000 0.264 207 N C -2.535 172.953 175.510 -0.036 0.000 1.227 207 N CA -0.987 52.065 53.050 0.002 0.000 0.963 207 N CB 0.309 38.786 38.487 -0.017 0.000 1.188 207 N HN 0.292 nan 8.380 nan 0.000 0.491 208 P HA 0.075 nan 4.420 nan 0.000 0.268 208 P C -0.255 176.965 177.300 -0.132 0.000 1.208 208 P CA 0.094 63.122 63.100 -0.121 0.000 0.777 208 P CB 0.547 32.186 31.700 -0.103 0.000 0.875 209 N N 0.874 119.424 118.700 -0.251 0.000 2.171 209 N HA 0.028 4.768 4.740 -0.000 0.000 0.184 209 N C 0.078 175.393 175.510 -0.325 0.000 1.021 209 N CA 0.876 53.744 53.050 -0.303 0.000 0.854 209 N CB -0.193 37.907 38.487 -0.645 0.000 0.994 209 N HN 0.256 nan 8.380 nan 0.000 0.426 210 L N -0.160 120.789 121.223 -0.458 0.000 2.436 210 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 210 L C -1.849 174.934 176.870 -0.144 0.000 0.974 210 L CA -0.800 53.864 54.840 -0.293 0.000 0.826 210 L CB 1.531 43.281 42.059 -0.514 0.000 1.291 210 L HN -0.167 nan 8.230 nan 0.000 0.406 211 I N 5.612 126.164 120.570 -0.029 0.000 2.330 211 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 211 I C -1.112 174.978 176.117 -0.044 0.000 1.001 211 I CA -0.101 61.201 61.300 0.004 0.000 1.193 211 I CB 1.220 39.299 38.000 0.131 0.000 1.345 211 I HN 0.436 nan 8.210 nan 0.000 0.461 212 F N 8.288 128.132 119.950 -0.177 0.000 2.460 212 F HA 0.645 5.172 4.527 0.000 0.000 0.341 212 F C -0.692 175.061 175.800 -0.079 0.000 1.130 212 F CA -1.407 56.496 58.000 -0.162 0.000 0.962 212 F CB 0.865 39.853 39.000 -0.020 0.000 1.171 212 F HN 0.199 nan 8.300 nan 0.000 0.436 213 I N 5.306 125.660 120.570 -0.360 0.000 2.436 213 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 213 I C -0.903 174.777 176.117 -0.729 0.000 1.010 213 I CA -0.789 60.234 61.300 -0.462 0.000 1.098 213 I CB 1.840 39.648 38.000 -0.319 0.000 1.266 213 I HN 0.363 nan 8.210 nan 0.000 0.434 214 D N 4.771 124.532 120.400 -1.065 0.000 2.412 214 D HA 0.116 4.756 4.640 -0.000 0.000 0.224 214 D C 1.185 177.143 176.300 -0.570 0.000 1.093 214 D CA -0.284 53.072 54.000 -1.074 0.000 0.850 214 D CB 1.528 41.184 40.800 -1.907 0.000 1.046 214 D HN 0.686 nan 8.370 nan 0.000 0.507 215 T N 0.439 114.783 114.554 -0.351 0.000 3.051 215 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 215 T C 1.284 175.920 174.700 -0.107 0.000 1.127 215 T CA 0.740 62.766 62.100 -0.124 0.000 1.107 215 T CB 0.106 68.971 68.868 -0.004 0.000 0.898 215 T HN 0.304 nan 8.240 nan 0.000 0.517 216 D N 0.738 120.969 120.400 -0.283 0.000 2.194 216 D HA -0.027 4.613 4.640 -0.000 0.000 0.204 216 D C 1.972 178.173 176.300 -0.164 0.000 0.964 216 D CA 0.455 54.289 54.000 -0.277 0.000 0.846 216 D CB -0.072 40.456 40.800 -0.453 0.000 0.962 216 D HN 0.268 nan 8.370 nan 0.000 0.490 217 V N 0.814 120.616 119.914 -0.187 0.000 2.379 217 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 217 V C 2.278 178.331 176.094 -0.068 0.000 1.044 217 V CA 0.826 63.058 62.300 -0.114 0.000 1.036 217 V CB -0.316 31.431 31.823 -0.127 0.000 0.664 217 V HN 0.317 nan 8.190 nan 0.000 0.453 218 I N -0.120 120.425 120.570 -0.041 0.000 2.179 218 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 218 I C 2.575 178.803 176.117 0.184 0.000 1.088 218 I CA 1.512 62.866 61.300 0.090 0.000 1.357 218 I CB -1.217 36.875 38.000 0.153 0.000 1.051 218 I HN 0.213 nan 8.210 nan 0.000 0.409 219 V N 1.264 121.227 119.914 0.082 0.000 2.759 219 V HA -0.177 3.943 4.120 -0.000 0.000 0.256 219 V C 2.549 178.555 176.094 -0.147 0.000 1.080 219 V CA 1.492 63.634 62.300 -0.264 0.000 1.101 219 V CB -0.456 31.034 31.823 -0.555 0.000 0.698 219 V HN 0.357 nan 8.190 nan 0.000 0.477 220 R N -0.029 120.428 120.500 -0.071 0.000 2.275 220 R HA 0.273 4.613 4.340 -0.000 0.000 0.199 220 R C 0.977 177.275 176.300 -0.003 0.000 0.989 220 R CA 0.496 56.572 56.100 -0.041 0.000 1.016 220 R CB -0.049 30.231 30.300 -0.033 0.000 0.918 220 R HN 0.522 nan 8.270 nan 0.000 0.473 221 A N 2.231 125.059 122.820 0.012 0.000 2.332 221 A HA 0.342 4.662 4.320 -0.000 0.000 0.258 221 A C -2.220 175.458 177.584 0.156 0.000 1.087 221 A CA -1.430 50.630 52.037 0.039 0.000 0.802 221 A CB 0.023 18.987 19.000 -0.060 0.000 1.042 221 A HN -0.082 nan 8.150 nan 0.000 0.489 222 P HA 0.010 nan 4.420 nan 0.000 0.265 222 P C 0.955 178.411 177.300 0.260 0.000 1.193 222 P CA -0.028 63.222 63.100 0.251 0.000 0.765 222 P CB 0.639 32.499 31.700 0.268 0.000 0.823 223 V N 4.770 124.786 119.914 0.171 0.000 2.828 223 V HA -0.242 3.878 4.120 -0.000 0.000 0.260 223 V C 2.243 178.427 176.094 0.151 0.000 1.101 223 V CA 1.719 64.136 62.300 0.196 0.000 1.123 223 V CB -0.890 31.056 31.823 0.205 0.000 0.704 223 V HN 0.537 nan 8.190 nan 0.000 0.493 224 R N -1.098 119.327 120.500 -0.126 0.000 2.127 224 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 224 R C 2.074 178.295 176.300 -0.131 0.000 1.134 224 R CA 2.171 58.056 56.100 -0.359 0.000 0.975 224 R CB -0.396 29.399 30.300 -0.841 0.000 0.865 224 R HN 0.546 nan 8.270 nan 0.000 0.447 225 F N 0.546 120.511 119.950 0.024 0.000 2.102 225 F HA -0.194 4.333 4.527 0.000 0.000 0.298 225 F C 2.179 178.033 175.800 0.089 0.000 1.105 225 F CA 1.058 59.098 58.000 0.068 0.000 1.239 225 F CB -0.601 38.441 39.000 0.071 0.000 0.991 225 F HN 0.074 nan 8.300 nan 0.000 0.474 226 L N 0.314 121.718 121.223 0.301 0.000 2.046 226 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 226 L C 2.093 179.066 176.870 0.171 0.000 1.077 226 L CA 1.704 56.679 54.840 0.225 0.000 0.747 226 L CB -0.708 41.508 42.059 0.261 0.000 0.896 226 L HN 0.131 nan 8.230 nan 0.000 0.432 227 I N -1.257 119.416 120.570 0.171 0.000 2.286 227 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 227 I C 2.661 178.836 176.117 0.097 0.000 1.115 227 I CA 1.451 62.838 61.300 0.145 0.000 1.392 227 I CB -0.476 37.651 38.000 0.212 0.000 1.065 227 I HN 0.368 nan 8.210 nan 0.000 0.418 228 S N 0.826 116.580 115.700 0.091 0.000 2.368 228 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 228 S C 2.127 176.773 174.600 0.075 0.000 1.030 228 S CA 1.615 59.849 58.200 0.056 0.000 0.999 228 S CB -0.585 62.656 63.200 0.067 0.000 0.844 228 S HN 0.550 nan 8.310 nan 0.000 0.459 229 G N 1.086 109.954 108.800 0.113 0.000 2.422 229 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.218 229 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.218 229 G C 1.395 176.343 174.900 0.079 0.000 1.140 229 G CA 0.755 45.917 45.100 0.104 0.000 0.775 229 G HN 0.578 nan 8.290 nan 0.000 0.545 230 I N 1.127 121.746 120.570 0.081 0.000 2.315 230 I HA -0.043 4.127 4.170 -0.000 0.000 0.248 230 I C 3.042 179.197 176.117 0.065 0.000 1.117 230 I CA 0.875 62.227 61.300 0.086 0.000 1.404 230 I CB -0.316 37.744 38.000 0.099 0.000 1.071 230 I HN 0.236 nan 8.210 nan 0.000 0.419 231 G N 0.222 109.038 108.800 0.026 0.000 2.418 231 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 231 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 231 G C 1.335 176.208 174.900 -0.046 0.000 1.158 231 G CA 1.075 46.158 45.100 -0.028 0.000 0.771 231 G HN 0.289 nan 8.290 nan 0.000 0.545 232 D N 0.715 121.102 120.400 -0.022 0.000 2.123 232 D HA 0.060 4.700 4.640 -0.000 0.000 0.200 232 D C 2.767 179.087 176.300 0.033 0.000 0.976 232 D CA 1.182 55.178 54.000 -0.007 0.000 0.831 232 D CB -0.379 40.468 40.800 0.079 0.000 0.974 232 D HN 0.213 nan 8.370 nan 0.000 0.469 233 A N 0.258 123.107 122.820 0.049 0.000 1.972 233 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 233 A C 2.437 180.058 177.584 0.062 0.000 1.169 233 A CA 0.818 52.891 52.037 0.060 0.000 0.635 233 A CB -0.768 18.271 19.000 0.065 0.000 0.810 233 A HN 0.352 nan 8.150 nan 0.000 0.446 234 L N 0.434 121.689 121.223 0.054 0.000 2.191 234 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 234 L C 2.880 179.784 176.870 0.056 0.000 1.103 234 L CA 1.526 56.395 54.840 0.048 0.000 0.769 234 L CB -0.306 41.778 42.059 0.042 0.000 0.908 234 L HN 0.636 nan 8.230 nan 0.000 0.438 235 S N -2.294 113.425 115.700 0.031 0.000 2.461 235 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 235 S C 1.839 176.469 174.600 0.050 0.000 1.005 235 S CA 0.946 59.162 58.200 0.026 0.000 0.942 235 S CB -0.358 62.849 63.200 0.011 0.000 0.776 235 S HN 0.305 nan 8.310 nan 0.000 0.514 236 T N 1.153 115.749 114.554 0.069 0.000 2.607 236 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 236 T C 1.119 175.883 174.700 0.107 0.000 1.049 236 T CA 1.807 63.951 62.100 0.074 0.000 1.162 236 T CB -0.668 68.265 68.868 0.109 0.000 0.863 236 T HN 0.743 nan 8.240 nan 0.000 0.424 237 W N 1.564 122.856 121.300 -0.013 0.000 2.358 237 W HA -0.140 4.520 4.660 -0.000 0.000 0.303 237 W C 2.130 178.657 176.519 0.012 0.000 1.208 237 W CA 0.652 57.990 57.345 -0.011 0.000 1.274 237 W CB -0.681 28.762 29.460 -0.028 0.000 1.138 237 W HN -0.027 nan 8.180 nan 0.000 0.515 238 V N 1.039 121.004 119.914 0.086 0.000 2.255 238 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 238 V C 2.200 178.192 176.094 -0.169 0.000 1.051 238 V CA 2.505 64.758 62.300 -0.079 0.000 1.018 238 V CB -0.968 30.886 31.823 0.051 0.000 0.641 238 V HN 0.213 nan 8.190 nan 0.000 0.445 239 E N -0.366 119.771 120.200 -0.105 0.000 2.047 239 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 239 E C 2.318 178.838 176.600 -0.134 0.000 0.987 239 E CA 1.708 58.041 56.400 -0.111 0.000 0.799 239 E CB -0.354 29.282 29.700 -0.107 0.000 0.752 239 E HN 0.519 nan 8.360 nan 0.000 0.449 240 T N 1.354 115.825 114.554 -0.138 0.000 2.746 240 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 240 T C 1.641 176.235 174.700 -0.177 0.000 1.039 240 T CA 1.009 63.035 62.100 -0.124 0.000 1.142 240 T CB -0.112 68.711 68.868 -0.075 0.000 0.866 240 T HN 0.095 nan 8.240 nan 0.000 0.444 241 E N 0.833 120.828 120.200 -0.343 0.000 2.110 241 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 241 E C 2.484 178.951 176.600 -0.221 0.000 0.988 241 E CA 0.803 56.968 56.400 -0.392 0.000 0.804 241 E CB -0.462 28.760 29.700 -0.797 0.000 0.745 241 E HN 0.402 nan 8.360 nan 0.000 0.458 242 S N 0.122 115.716 115.700 -0.176 0.000 2.368 242 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 242 S C 2.132 176.711 174.600 -0.035 0.000 1.029 242 S CA 1.061 59.215 58.200 -0.076 0.000 0.988 242 S CB -0.024 63.148 63.200 -0.046 0.000 0.838 242 S HN 0.048 nan 8.310 nan 0.000 0.462 243 V N 1.930 121.822 119.914 -0.035 0.000 2.307 243 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 243 V C 2.281 178.382 176.094 0.011 0.000 1.045 243 V CA 1.791 64.097 62.300 0.011 0.000 1.024 243 V CB -0.580 31.259 31.823 0.026 0.000 0.651 243 V HN 0.500 nan 8.190 nan 0.000 0.449 244 I N -0.315 120.246 120.570 -0.015 0.000 2.179 244 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 244 I C 2.689 178.801 176.117 -0.007 0.000 1.088 244 I CA 1.572 62.869 61.300 -0.005 0.000 1.357 244 I CB -0.425 37.562 38.000 -0.021 0.000 1.051 244 I HN 0.204 nan 8.210 nan 0.000 0.409 245 R N 0.124 120.606 120.500 -0.029 0.000 2.189 245 R HA -0.033 4.307 4.340 -0.000 0.000 0.223 245 R C 2.045 178.344 176.300 -0.001 0.000 1.092 245 R CA 0.992 57.080 56.100 -0.020 0.000 0.989 245 R CB -0.183 30.094 30.300 -0.038 0.000 0.876 245 R HN 0.244 nan 8.270 nan 0.000 0.457 246 S N 0.664 116.368 115.700 0.007 0.000 2.593 246 S HA 0.055 4.525 4.470 -0.000 0.000 0.217 246 S C 0.137 174.752 174.600 0.026 0.000 0.966 246 S CA -0.158 58.054 58.200 0.019 0.000 0.914 246 S CB 0.089 63.308 63.200 0.031 0.000 0.776 246 S HN 0.345 nan 8.310 nan 0.000 0.523 247 N N 1.766 120.481 118.700 0.025 0.000 2.740 247 N HA -0.127 4.613 4.740 -0.000 0.000 0.248 247 N C -0.781 174.755 175.510 0.044 0.000 1.062 247 N CA 0.561 53.630 53.050 0.032 0.000 0.704 247 N CB -1.447 37.055 38.487 0.025 0.000 0.968 247 N HN 0.275 nan 8.380 nan 0.000 0.547 248 S N -0.164 115.570 115.700 0.056 0.000 2.654 248 S HA 0.367 4.837 4.470 -0.000 0.000 0.283 248 S C 0.638 175.294 174.600 0.093 0.000 1.180 248 S CA -0.489 57.756 58.200 0.075 0.000 1.021 248 S CB 1.555 64.808 63.200 0.089 0.000 1.018 248 S HN 0.169 nan 8.310 nan 0.000 0.532 249 T N 2.990 117.608 114.554 0.106 0.000 2.928 249 T HA 0.166 4.516 4.350 -0.000 0.000 0.305 249 T C 0.830 175.638 174.700 0.179 0.000 1.035 249 T CA -0.185 61.994 62.100 0.132 0.000 1.145 249 T CB 0.189 69.148 68.868 0.151 0.000 0.963 249 T HN 0.721 nan 8.240 nan 0.000 0.545 250 S N 1.958 117.771 115.700 0.188 0.000 2.634 250 S HA 0.286 4.756 4.470 -0.000 0.000 0.261 250 S C 0.678 175.489 174.600 0.351 0.000 1.271 250 S CA -0.670 57.674 58.200 0.239 0.000 0.985 250 S CB 0.171 63.470 63.200 0.165 0.000 0.968 250 S HN 0.450 nan 8.310 nan 0.000 0.568 251 F N 0.418 120.426 119.950 0.097 0.000 2.802 251 F HA 0.302 4.829 4.527 -0.000 0.000 0.300 251 F C 2.142 178.097 175.800 0.259 0.000 1.168 251 F CA 0.098 58.196 58.000 0.163 0.000 1.433 251 F CB -0.804 38.236 39.000 0.068 0.000 1.115 251 F HN 0.774 nan 8.300 nan 0.000 0.582 252 A N -1.007 121.981 122.820 0.282 0.000 2.267 252 A HA 0.485 4.805 4.320 -0.000 0.000 0.213 252 A C 1.971 179.631 177.584 0.126 0.000 1.192 252 A CA 0.748 52.878 52.037 0.156 0.000 0.851 252 A CB -0.559 18.465 19.000 0.040 0.000 0.881 252 A HN 0.504 nan 8.150 nan 0.000 0.494 253 G N -2.701 106.215 108.800 0.193 0.000 2.163 253 G HA2 0.166 4.126 3.960 -0.000 0.000 0.213 253 G HA3 0.166 4.126 3.960 -0.000 0.000 0.213 253 G C 0.640 175.524 174.900 -0.026 0.000 0.991 253 G CA 0.229 45.305 45.100 -0.040 0.000 0.653 253 G HN 1.620 nan 8.290 nan 0.000 0.518 254 G N -1.615 107.217 108.800 0.054 0.000 2.846 254 G HA2 0.678 4.638 3.960 -0.000 0.000 0.299 254 G HA3 0.678 4.638 3.960 -0.000 0.000 0.299 254 G C -0.478 174.462 174.900 0.068 0.000 1.242 254 G CA 0.152 45.275 45.100 0.039 0.000 0.800 254 G HN 0.940 nan 8.290 nan 0.000 0.538 255 V N 1.386 121.333 119.914 0.055 0.000 2.637 255 V HA 0.452 4.572 4.120 -0.000 0.000 0.296 255 V C 1.193 177.332 176.094 0.074 0.000 1.046 255 V CA 0.049 62.385 62.300 0.060 0.000 1.066 255 V CB 0.926 32.777 31.823 0.047 0.000 0.968 255 V HN 1.050 nan 8.190 nan 0.000 0.483 256 A N 4.668 127.535 122.820 0.078 0.000 2.511 256 A HA 0.438 4.758 4.320 -0.000 0.000 0.242 256 A C 0.783 178.425 177.584 0.097 0.000 1.069 256 A CA 0.198 52.288 52.037 0.089 0.000 0.763 256 A CB -0.022 19.024 19.000 0.076 0.000 1.001 256 A HN 1.140 nan 8.150 nan 0.000 0.498 257 S N 2.109 117.887 115.700 0.130 0.000 2.632 257 S HA 0.434 4.904 4.470 -0.000 0.000 0.267 257 S C 1.003 175.685 174.600 0.137 0.000 1.276 257 S CA -0.455 57.827 58.200 0.136 0.000 0.998 257 S CB 0.582 63.904 63.200 0.202 0.000 0.953 257 S HN 0.510 nan 8.310 nan 0.000 0.547 258 I N 1.121 121.758 120.570 0.112 0.000 2.353 258 I HA -0.084 4.086 4.170 -0.000 0.000 0.248 258 I C 2.829 179.066 176.117 0.201 0.000 1.119 258 I CA 1.187 62.578 61.300 0.152 0.000 1.417 258 I CB -0.851 37.206 38.000 0.096 0.000 1.078 258 I HN 0.872 nan 8.210 nan 0.000 0.421 259 A N 1.114 123.995 122.820 0.101 0.000 1.883 259 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 259 A C 2.436 180.165 177.584 0.241 0.000 1.186 259 A CA 2.093 54.176 52.037 0.077 0.000 0.624 259 A CB -1.484 17.419 19.000 -0.161 0.000 0.822 259 A HN 0.456 nan 8.150 nan 0.000 0.444 260 G N -0.921 108.066 108.800 0.312 0.000 2.422 260 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 260 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 260 G C 1.729 176.745 174.900 0.193 0.000 1.146 260 G CA 1.046 46.314 45.100 0.279 0.000 0.769 260 G HN 0.570 nan 8.290 nan 0.000 0.547 261 R N -1.051 119.563 120.500 0.190 0.000 2.096 261 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 261 R C 2.173 178.553 176.300 0.134 0.000 1.127 261 R CA 1.057 57.239 56.100 0.137 0.000 0.968 261 R CB -0.328 30.042 30.300 0.117 0.000 0.861 261 R HN 0.490 nan 8.270 nan 0.000 0.440 262 Y N 0.012 120.366 120.300 0.091 0.000 2.373 262 Y HA -0.047 4.503 4.550 0.000 0.000 0.293 262 Y C 1.980 177.927 175.900 0.078 0.000 1.129 262 Y CA 0.986 59.133 58.100 0.078 0.000 1.226 262 Y CB 0.171 38.658 38.460 0.046 0.000 1.000 262 Y HN 0.042 nan 8.280 nan 0.000 0.549 263 I N -0.929 119.776 120.570 0.224 0.000 2.439 263 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 263 I C 2.502 178.689 176.117 0.118 0.000 1.139 263 I CA 0.959 62.349 61.300 0.151 0.000 1.438 263 I CB -0.454 37.637 38.000 0.151 0.000 1.085 263 I HN 0.159 nan 8.210 nan 0.000 0.427 264 A N 0.922 123.824 122.820 0.136 0.000 1.930 264 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 264 A C 2.344 180.046 177.584 0.197 0.000 1.175 264 A CA 1.661 53.797 52.037 0.165 0.000 0.627 264 A CB -0.460 18.644 19.000 0.173 0.000 0.815 264 A HN 0.276 nan 8.150 nan 0.000 0.443 265 R N 0.184 120.776 120.500 0.153 0.000 2.092 265 R HA 0.015 4.355 4.340 -0.000 0.000 0.231 265 R C 2.127 178.404 176.300 -0.039 0.000 1.119 265 R CA 1.768 57.879 56.100 0.018 0.000 0.970 265 R CB -0.778 29.465 30.300 -0.096 0.000 0.864 265 R HN 0.375 nan 8.270 nan 0.000 0.440 266 A N -0.099 122.736 122.820 0.025 0.000 1.908 266 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 266 A C 2.602 180.191 177.584 0.008 0.000 1.181 266 A CA 1.694 53.746 52.037 0.025 0.000 0.627 266 A CB -1.416 17.617 19.000 0.056 0.000 0.818 266 A HN 0.612 nan 8.150 nan 0.000 0.445 267 C N -0.327 118.985 119.300 0.022 0.000 2.442 267 C HA -0.117 4.343 4.460 -0.000 0.000 0.279 267 C C 2.706 177.681 174.990 -0.025 0.000 1.237 267 C CA 1.778 60.809 59.018 0.020 0.000 1.722 267 C CB -1.085 26.688 27.740 0.056 0.000 2.056 267 C HN 0.697 nan 8.230 nan 0.000 0.469 268 K N 0.123 120.476 120.400 -0.078 0.000 2.020 268 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 268 K C 1.609 178.058 176.600 -0.252 0.000 1.050 268 K CA 2.540 58.690 56.287 -0.229 0.000 0.929 268 K CB -0.433 31.762 32.500 -0.507 0.000 0.714 268 K HN 0.488 nan 8.250 nan 0.000 0.443 269 D N -0.134 120.140 120.400 -0.210 0.000 2.117 269 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 269 D C 1.845 178.092 176.300 -0.088 0.000 0.987 269 D CA 1.543 55.441 54.000 -0.170 0.000 0.829 269 D CB -0.481 40.247 40.800 -0.120 0.000 0.961 269 D HN 0.301 nan 8.370 nan 0.000 0.460 270 T N 0.881 115.433 114.554 -0.004 0.000 2.777 270 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 270 T C 2.191 176.968 174.700 0.128 0.000 1.040 270 T CA 0.509 62.685 62.100 0.126 0.000 1.141 270 T CB -0.204 68.740 68.868 0.126 0.000 0.868 270 T HN 0.121 nan 8.240 nan 0.000 0.444 271 L N 0.639 121.892 121.223 0.050 0.000 2.046 271 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 271 L C 2.752 179.683 176.870 0.103 0.000 1.077 271 L CA 1.403 56.308 54.840 0.109 0.000 0.747 271 L CB -0.574 41.527 42.059 0.070 0.000 0.896 271 L HN 0.309 nan 8.230 nan 0.000 0.432 272 E N 0.250 120.365 120.200 -0.141 0.000 2.085 272 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 272 E C 2.189 178.735 176.600 -0.089 0.000 0.994 272 E CA 1.302 57.577 56.400 -0.208 0.000 0.801 272 E CB 0.059 29.564 29.700 -0.324 0.000 0.743 272 E HN 0.450 nan 8.360 nan 0.000 0.453 273 K N -0.528 119.752 120.400 -0.201 0.000 2.098 273 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 273 K C 1.171 177.427 176.600 -0.573 0.000 1.051 273 K CA 0.966 56.964 56.287 -0.482 0.000 0.957 273 K CB 0.192 32.192 32.500 -0.834 0.000 0.738 273 K HN 0.162 nan 8.250 nan 0.000 0.447 274 Y N -0.894 119.450 120.300 0.072 0.000 2.500 274 Y HA 0.332 4.882 4.550 -0.000 0.000 0.246 274 Y C 1.718 177.677 175.900 0.099 0.000 1.146 274 Y CA -0.327 57.819 58.100 0.078 0.000 1.230 274 Y CB 0.093 38.586 38.460 0.055 0.000 1.214 274 Y HN -0.035 nan 8.280 nan 0.000 0.526 275 A N 0.651 123.619 122.820 0.247 0.000 1.873 275 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 275 A C 2.107 179.761 177.584 0.115 0.000 1.193 275 A CA 2.104 54.260 52.037 0.199 0.000 0.629 275 A CB -0.855 18.312 19.000 0.277 0.000 0.826 275 A HN 0.389 nan 8.150 nan 0.000 0.447 276 L N 0.806 122.068 121.223 0.065 0.000 2.093 276 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 276 L C 2.628 179.545 176.870 0.079 0.000 1.085 276 L CA 2.735 57.593 54.840 0.030 0.000 0.755 276 L CB -0.692 41.364 42.059 -0.006 0.000 0.904 276 L HN 0.493 nan 8.230 nan 0.000 0.435 277 S N -0.726 115.048 115.700 0.123 0.000 2.406 277 S HA -0.022 4.448 4.470 -0.000 0.000 0.228 277 S C 2.094 176.799 174.600 0.175 0.000 1.020 277 S CA 0.658 58.944 58.200 0.143 0.000 0.965 277 S CB -0.859 62.456 63.200 0.191 0.000 0.798 277 S HN 0.486 nan 8.310 nan 0.000 0.488 278 A N 2.052 125.001 122.820 0.215 0.000 1.898 278 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 278 A C 2.173 179.925 177.584 0.281 0.000 1.181 278 A CA 1.106 53.318 52.037 0.291 0.000 0.620 278 A CB -0.753 18.392 19.000 0.241 0.000 0.819 278 A HN 0.522 nan 8.150 nan 0.000 0.442 279 I N -0.279 120.403 120.570 0.186 0.000 2.179 279 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 279 I C 2.402 178.583 176.117 0.107 0.000 1.088 279 I CA 1.283 62.673 61.300 0.149 0.000 1.357 279 I CB -0.371 37.687 38.000 0.096 0.000 1.051 279 I HN 0.295 nan 8.210 nan 0.000 0.409 280 L N -0.192 121.073 121.223 0.070 0.000 2.046 280 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 280 L C 2.705 179.609 176.870 0.057 0.000 1.077 280 L CA 1.236 56.092 54.840 0.027 0.000 0.747 280 L CB -0.585 41.470 42.059 -0.007 0.000 0.896 280 L HN 0.184 nan 8.230 nan 0.000 0.432 281 S N -0.309 115.432 115.700 0.068 0.000 2.353 281 S HA -0.238 4.232 4.470 -0.000 0.000 0.222 281 S C 1.754 176.293 174.600 -0.103 0.000 1.035 281 S CA 1.896 60.101 58.200 0.008 0.000 1.025 281 S CB -0.563 62.668 63.200 0.052 0.000 0.902 281 S HN 0.480 nan 8.310 nan 0.000 0.440 282 N N 0.248 118.897 118.700 -0.085 0.000 2.069 282 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 282 N C 1.500 176.986 175.510 -0.039 0.000 1.031 282 N CA 1.697 54.655 53.050 -0.153 0.000 0.852 282 N CB -0.073 38.481 38.487 0.111 0.000 1.018 282 N HN 0.293 nan 8.380 nan 0.000 0.423 283 T N 0.086 114.670 114.554 0.050 0.000 2.720 283 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 283 T C 1.822 176.572 174.700 0.082 0.000 1.037 283 T CA 1.147 63.303 62.100 0.094 0.000 1.144 283 T CB -0.227 68.729 68.868 0.147 0.000 0.864 283 T HN 0.178 nan 8.240 nan 0.000 0.444 284 R N 0.718 121.267 120.500 0.081 0.000 2.299 284 R HA 0.192 4.532 4.340 -0.000 0.000 0.197 284 R C 1.413 177.693 176.300 -0.034 0.000 0.971 284 R CA 0.675 56.800 56.100 0.041 0.000 1.030 284 R CB -0.617 29.733 30.300 0.084 0.000 0.932 284 R HN 0.429 nan 8.270 nan 0.000 0.477 285 G N -0.018 108.735 108.800 -0.079 0.000 2.160 285 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.251 285 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.251 285 G C -0.151 174.653 174.900 -0.159 0.000 1.008 285 G CA 0.440 45.463 45.100 -0.127 0.000 0.724 285 G HN 0.497 nan 8.290 nan 0.000 0.514 286 V N -3.117 116.690 119.914 -0.178 0.000 2.459 286 V HA 0.697 4.817 4.120 -0.000 0.000 0.295 286 V C 0.920 176.868 176.094 -0.244 0.000 1.029 286 V CA -0.948 61.261 62.300 -0.151 0.000 0.874 286 V CB 1.621 33.405 31.823 -0.065 0.000 0.985 286 V HN 0.704 nan 8.190 nan 0.000 0.438 287 C N 6.632 125.822 119.300 -0.185 0.000 2.615 287 C HA 0.499 4.959 4.460 -0.000 0.000 0.503 287 C C 1.354 176.367 174.990 0.039 0.000 1.039 287 C CA 0.338 59.287 59.018 -0.115 0.000 1.226 287 C CB -2.121 25.578 27.740 -0.068 0.000 1.447 287 C HN 1.145 nan 8.230 nan 0.000 0.572 288 T N -0.604 113.993 114.554 0.071 0.000 2.788 288 T HA 0.132 4.482 4.350 -0.000 0.000 0.287 288 T C 1.118 175.880 174.700 0.103 0.000 1.007 288 T CA -0.201 61.949 62.100 0.084 0.000 1.005 288 T CB 0.885 69.804 68.868 0.085 0.000 1.012 288 T HN 0.697 nan 8.240 nan 0.000 0.530 289 E N 0.339 120.559 120.200 0.034 0.000 2.150 289 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 289 E C 2.299 178.831 176.600 -0.114 0.000 0.985 289 E CA 0.925 57.306 56.400 -0.032 0.000 0.814 289 E CB -0.532 29.132 29.700 -0.059 0.000 0.752 289 E HN 0.786 nan 8.360 nan 0.000 0.466 290 A N 0.734 123.505 122.820 -0.082 0.000 1.883 290 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 290 A C 1.986 179.573 177.584 0.005 0.000 1.186 290 A CA 1.412 53.372 52.037 -0.129 0.000 0.624 290 A CB -0.910 18.174 19.000 0.140 0.000 0.822 290 A HN 0.529 nan 8.150 nan 0.000 0.444 291 F N 1.091 121.023 119.950 -0.030 0.000 2.102 291 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 291 F C 2.255 178.040 175.800 -0.024 0.000 1.105 291 F CA 2.131 60.129 58.000 -0.003 0.000 1.239 291 F CB -0.236 38.763 39.000 -0.001 0.000 0.991 291 F HN 0.286 nan 8.300 nan 0.000 0.474 292 E N 0.338 120.491 120.200 -0.079 0.000 2.160 292 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 292 E C 1.851 178.332 176.600 -0.199 0.000 0.991 292 E CA 1.174 57.465 56.400 -0.182 0.000 0.810 292 E CB -0.515 29.160 29.700 -0.042 0.000 0.742 292 E HN 0.505 nan 8.360 nan 0.000 0.466 293 N N 0.629 119.209 118.700 -0.199 0.000 2.120 293 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 293 N C 1.998 177.438 175.510 -0.117 0.000 1.024 293 N CA 0.800 53.735 53.050 -0.191 0.000 0.852 293 N CB -0.348 37.909 38.487 -0.383 0.000 1.003 293 N HN 0.020 nan 8.380 nan 0.000 0.424 294 V N 0.579 120.419 119.914 -0.124 0.000 2.548 294 V HA -0.084 4.036 4.120 -0.000 0.000 0.249 294 V C 2.345 178.350 176.094 -0.147 0.000 1.055 294 V CA 0.764 63.018 62.300 -0.077 0.000 1.065 294 V CB -0.296 31.512 31.823 -0.025 0.000 0.681 294 V HN 0.046 nan 8.190 nan 0.000 0.462 295 V N 0.083 119.820 119.914 -0.296 0.000 2.343 295 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 295 V C 2.462 178.514 176.094 -0.069 0.000 1.051 295 V CA 2.310 64.460 62.300 -0.251 0.000 1.036 295 V CB -0.448 31.148 31.823 -0.379 0.000 0.654 295 V HN 0.660 nan 8.190 nan 0.000 0.451 296 E N 0.171 120.338 120.200 -0.055 0.000 2.072 296 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 296 E C 2.251 178.811 176.600 -0.067 0.000 0.985 296 E CA 1.295 57.681 56.400 -0.025 0.000 0.801 296 E CB -0.158 29.521 29.700 -0.034 0.000 0.750 296 E HN 0.560 nan 8.360 nan 0.000 0.452 297 A N 1.249 124.045 122.820 -0.040 0.000 1.902 297 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 297 A C 1.893 179.480 177.584 0.004 0.000 1.181 297 A CA 1.633 53.663 52.037 -0.011 0.000 0.623 297 A CB -0.572 18.440 19.000 0.020 0.000 0.818 297 A HN 0.245 nan 8.150 nan 0.000 0.443 298 N N -0.598 118.106 118.700 0.007 0.000 2.309 298 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 298 N C 1.513 177.051 175.510 0.046 0.000 1.018 298 N CA 1.880 54.950 53.050 0.032 0.000 0.876 298 N CB -0.280 38.224 38.487 0.028 0.000 0.972 298 N HN 0.586 nan 8.380 nan 0.000 0.434 299 T N -0.044 114.532 114.554 0.037 0.000 3.146 299 T HA 0.117 4.467 4.350 -0.000 0.000 0.235 299 T C 1.766 176.458 174.700 -0.014 0.000 0.985 299 T CA -0.086 62.060 62.100 0.076 0.000 1.265 299 T CB -0.496 68.495 68.868 0.205 0.000 0.946 299 T HN -0.014 nan 8.240 nan 0.000 0.418 300 L N 1.162 122.240 121.223 -0.242 0.000 1.988 300 L HA 0.169 4.509 4.340 -0.000 0.000 0.207 300 L C 2.434 179.182 176.870 -0.202 0.000 1.071 300 L CA 1.815 56.381 54.840 -0.458 0.000 0.744 300 L CB -0.713 40.715 42.059 -1.052 0.000 0.893 300 L HN 0.230 nan 8.230 nan 0.000 0.433 301 M N -1.442 118.074 119.600 -0.140 0.000 2.067 301 M HA -0.211 4.269 4.480 -0.000 0.000 0.260 301 M C 2.535 178.842 176.300 0.012 0.000 1.069 301 M CA 2.093 57.367 55.300 -0.044 0.000 1.117 301 M CB -0.675 31.913 32.600 -0.018 0.000 1.334 301 M HN 0.391 nan 8.290 nan 0.000 0.407 302 S N 0.219 115.941 115.700 0.037 0.000 2.382 302 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 302 S C 1.912 176.624 174.600 0.187 0.000 1.027 302 S CA 1.588 59.849 58.200 0.101 0.000 0.991 302 S CB -0.668 62.587 63.200 0.092 0.000 0.823 302 S HN 0.601 nan 8.310 nan 0.000 0.469 303 G N 1.516 110.394 108.800 0.131 0.000 2.453 303 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.215 303 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.215 303 G C 1.385 176.190 174.900 -0.158 0.000 1.201 303 G CA 0.903 46.078 45.100 0.125 0.000 0.784 303 G HN 0.512 nan 8.290 nan 0.000 0.545 304 L N 0.870 122.008 121.223 -0.141 0.000 2.141 304 L HA 0.058 4.398 4.340 -0.000 0.000 0.209 304 L C 3.138 179.904 176.870 -0.173 0.000 1.094 304 L CA 0.773 55.486 54.840 -0.211 0.000 0.763 304 L CB -0.563 41.435 42.059 -0.101 0.000 0.908 304 L HN 0.345 nan 8.230 nan 0.000 0.437 305 G N 0.577 109.346 108.800 -0.052 0.000 2.408 305 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 305 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 305 G C 1.412 176.307 174.900 -0.008 0.000 1.150 305 G CA 0.869 45.977 45.100 0.013 0.000 0.776 305 G HN 0.463 nan 8.290 nan 0.000 0.542 306 F N 0.870 120.750 119.950 -0.116 0.000 2.219 306 F HA 0.296 4.823 4.527 0.000 0.000 0.294 306 F C 2.127 177.789 175.800 -0.231 0.000 1.086 306 F CA 1.240 59.110 58.000 -0.216 0.000 1.330 306 F CB -0.395 38.429 39.000 -0.294 0.000 1.047 306 F HN 0.235 nan 8.300 nan 0.000 0.495 307 E N 0.379 119.788 120.200 -1.318 0.000 2.150 307 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 307 E C 1.464 177.886 176.600 -0.297 0.000 0.985 307 E CA 1.233 57.092 56.400 -0.902 0.000 0.814 307 E CB -0.198 28.943 29.700 -0.932 0.000 0.752 307 E HN 0.441 nan 8.360 nan 0.000 0.466 308 N N -0.495 118.035 118.700 -0.284 0.000 2.422 308 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 308 N C 0.866 176.367 175.510 -0.015 0.000 1.080 308 N CA 0.707 53.673 53.050 -0.140 0.000 0.893 308 N CB 0.871 39.243 38.487 -0.191 0.000 0.973 308 N HN 0.178 nan 8.380 nan 0.000 0.456 309 G N -0.559 108.219 108.800 -0.036 0.000 2.754 309 G HA2 0.552 4.512 3.960 -0.000 0.000 0.210 309 G HA3 0.552 4.512 3.960 -0.000 0.000 0.210 309 G C 0.036 174.949 174.900 0.022 0.000 2.092 309 G CA 0.443 45.545 45.100 0.004 0.000 0.766 309 G HN 0.367 nan 8.290 nan 0.000 0.745 310 G N -1.587 107.169 108.800 -0.074 0.000 2.338 310 G HA2 0.434 4.394 3.960 -0.000 0.000 0.295 310 G HA3 0.434 4.394 3.960 -0.000 0.000 0.295 310 G C -1.546 173.115 174.900 -0.398 0.000 1.461 310 G CA -0.877 44.097 45.100 -0.210 0.000 0.817 310 G HN 0.458 nan 8.290 nan 0.000 0.556 311 L N 0.214 120.981 121.223 -0.760 0.000 2.375 311 L HA 0.792 5.132 4.340 -0.000 0.000 0.268 311 L C 0.990 177.769 176.870 -0.150 0.000 1.058 311 L CA -0.223 54.308 54.840 -0.515 0.000 0.803 311 L CB 1.468 43.108 42.059 -0.698 0.000 1.212 311 L HN 0.975 nan 8.230 nan 0.000 0.451 312 A N 1.115 123.886 122.820 -0.082 0.000 3.389 312 A HA 0.727 5.047 4.320 -0.000 0.000 0.179 312 A C 1.091 178.664 177.584 -0.017 0.000 0.848 312 A CA 0.555 52.584 52.037 -0.014 0.000 1.090 312 A CB -0.466 18.519 19.000 -0.025 0.000 1.808 312 A HN 0.655 nan 8.150 nan 0.000 0.715 313 A N -0.749 122.042 122.820 -0.048 0.000 1.897 313 A HA 0.306 4.626 4.320 -0.000 0.000 0.215 313 A C 2.399 179.920 177.584 -0.105 0.000 1.181 313 A CA 2.449 54.425 52.037 -0.102 0.000 0.620 313 A CB -1.385 17.509 19.000 -0.177 0.000 0.821 313 A HN 1.716 nan 8.150 nan 0.000 0.443 314 A N -0.333 122.430 122.820 -0.096 0.000 1.869 314 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 314 A C 2.015 179.528 177.584 -0.119 0.000 1.203 314 A CA 2.365 54.334 52.037 -0.114 0.000 0.638 314 A CB -1.096 17.849 19.000 -0.090 0.000 0.831 314 A HN 0.655 nan 8.150 nan 0.000 0.450 315 H N -0.834 118.151 119.070 -0.141 0.000 2.423 315 H HA 0.190 4.746 4.556 0.000 0.000 0.297 315 H C 2.380 177.655 175.328 -0.089 0.000 1.075 315 H CA 1.249 57.223 56.048 -0.124 0.000 1.342 315 H CB -0.228 29.444 29.762 -0.149 0.000 1.395 315 H HN 0.528 nan 8.280 nan 0.000 0.530 316 A N 0.502 123.318 122.820 -0.007 0.000 1.933 316 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 316 A C 2.300 179.817 177.584 -0.112 0.000 1.175 316 A CA 1.398 53.382 52.037 -0.088 0.000 0.628 316 A CB -0.637 18.316 19.000 -0.078 0.000 0.814 316 A HN 0.371 nan 8.150 nan 0.000 0.444 317 I N -0.985 119.523 120.570 -0.104 0.000 2.315 317 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 317 I C 2.581 178.633 176.117 -0.109 0.000 1.117 317 I CA 1.451 62.684 61.300 -0.112 0.000 1.404 317 I CB -0.529 37.400 38.000 -0.118 0.000 1.071 317 I HN 0.572 nan 8.210 nan 0.000 0.419 318 H N 1.987 120.927 119.070 -0.217 0.000 2.352 318 H HA -0.170 4.386 4.556 0.000 0.000 0.299 318 H C 1.723 176.939 175.328 -0.187 0.000 1.097 318 H CA 1.922 57.829 56.048 -0.236 0.000 1.311 318 H CB -0.115 29.431 29.762 -0.360 0.000 1.377 318 H HN 0.302 nan 8.280 nan 0.000 0.504 319 N N 0.415 119.051 118.700 -0.107 0.000 2.188 319 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 319 N C 2.245 177.650 175.510 -0.174 0.000 1.018 319 N CA 1.118 54.050 53.050 -0.197 0.000 0.858 319 N CB -0.847 37.343 38.487 -0.495 0.000 0.989 319 N HN 0.521 nan 8.380 nan 0.000 0.426 320 G N 0.989 109.695 108.800 -0.156 0.000 2.408 320 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 320 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 320 G C 1.600 176.402 174.900 -0.163 0.000 1.150 320 G CA 0.415 45.442 45.100 -0.122 0.000 0.776 320 G HN 0.202 nan 8.290 nan 0.000 0.542 321 M N 1.319 120.795 119.600 -0.208 0.000 2.149 321 M HA -0.099 4.381 4.480 -0.000 0.000 0.261 321 M C 2.958 179.095 176.300 -0.271 0.000 1.064 321 M CA 1.866 57.027 55.300 -0.232 0.000 1.102 321 M CB -0.677 31.767 32.600 -0.260 0.000 1.369 321 M HN 0.418 nan 8.290 nan 0.000 0.408 322 T N -1.185 113.181 114.554 -0.314 0.000 2.849 322 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 322 T C 1.687 176.103 174.700 -0.473 0.000 1.066 322 T CA 1.256 63.167 62.100 -0.315 0.000 1.130 322 T CB -0.538 68.190 68.868 -0.233 0.000 0.864 322 T HN 0.423 nan 8.240 nan 0.000 0.481 323 A N 0.801 123.395 122.820 -0.377 0.000 2.172 323 A HA 0.269 4.589 4.320 -0.000 0.000 0.216 323 A C 2.236 179.568 177.584 -0.421 0.000 1.154 323 A CA 0.661 52.448 52.037 -0.418 0.000 0.701 323 A CB -0.769 18.140 19.000 -0.153 0.000 0.789 323 A HN 0.657 nan 8.150 nan 0.000 0.465 324 I N -1.924 118.451 120.570 -0.325 0.000 2.353 324 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 324 I C 1.198 177.278 176.117 -0.062 0.000 1.119 324 I CA 0.617 61.825 61.300 -0.155 0.000 1.417 324 I CB -0.428 37.494 38.000 -0.129 0.000 1.078 324 I HN 0.472 nan 8.210 nan 0.000 0.421 325 H N -0.415 118.643 119.070 -0.020 0.000 1.452 325 H HA -0.219 4.337 4.556 -0.000 0.000 0.090 325 H C 1.231 176.577 175.328 0.030 0.000 1.710 325 H CA 0.818 56.871 56.048 0.008 0.000 1.901 325 H CB -1.732 28.027 29.762 -0.005 0.000 2.257 325 H HN 0.435 nan 8.280 nan 0.000 0.961 326 G N 0.739 109.664 108.800 0.208 0.000 2.556 326 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.283 326 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.283 326 G C -1.227 173.801 174.900 0.213 0.000 1.177 326 G CA 1.367 46.550 45.100 0.139 0.000 0.978 326 G HN 0.699 nan 8.290 nan 0.000 0.554 327 P HA 0.103 nan 4.420 nan 0.000 0.233 327 P C 1.837 179.115 177.300 -0.037 0.000 1.167 327 P CA 1.365 64.494 63.100 0.048 0.000 0.770 327 P CB -0.080 31.619 31.700 -0.001 0.000 0.837 328 V N 2.008 121.928 119.914 0.010 0.000 2.828 328 V HA -0.222 3.898 4.120 -0.000 0.000 0.260 328 V C 2.708 178.784 176.094 -0.031 0.000 1.101 328 V CA 2.010 64.283 62.300 -0.046 0.000 1.123 328 V CB -1.880 29.898 31.823 -0.075 0.000 0.704 328 V HN 0.415 nan 8.190 nan 0.000 0.493 329 H N 0.499 119.562 119.070 -0.011 0.000 2.546 329 H HA -0.002 4.554 4.556 -0.000 0.000 0.277 329 H C 2.040 177.352 175.328 -0.026 0.000 1.004 329 H CA 0.949 56.996 56.048 -0.003 0.000 1.231 329 H CB -0.109 29.671 29.762 0.029 0.000 1.382 329 H HN 0.383 nan 8.280 nan 0.000 0.580 330 R N 0.379 120.532 120.500 -0.578 0.000 2.276 330 R HA 0.287 4.627 4.340 -0.000 0.000 0.196 330 R C 0.413 176.603 176.300 -0.184 0.000 0.961 330 R CA -0.170 55.666 56.100 -0.440 0.000 1.024 330 R CB 0.483 30.526 30.300 -0.428 0.000 0.940 330 R HN 0.169 nan 8.270 nan 0.000 0.480 331 L N 1.309 122.458 121.223 -0.122 0.000 2.371 331 L HA 0.234 4.574 4.340 -0.000 0.000 0.272 331 L C 0.412 177.256 176.870 -0.043 0.000 1.124 331 L CA -0.184 54.623 54.840 -0.056 0.000 0.816 331 L CB 0.937 42.947 42.059 -0.083 0.000 1.129 331 L HN -0.020 nan 8.230 nan 0.000 0.448 332 M N 1.083 120.667 119.600 -0.026 0.000 2.247 332 M HA 0.095 4.575 4.480 -0.000 0.000 0.326 332 M C 1.198 177.538 176.300 0.068 0.000 1.134 332 M CA -0.283 55.029 55.300 0.020 0.000 1.136 332 M CB 1.089 33.685 32.600 -0.005 0.000 1.454 332 M HN 0.559 nan 8.290 nan 0.000 0.467 333 H N 1.589 120.695 119.070 0.060 0.000 2.289 333 H HA -0.147 4.409 4.556 0.000 0.000 0.294 333 H C 1.723 177.046 175.328 -0.009 0.000 1.095 333 H CA 2.854 58.949 56.048 0.079 0.000 1.256 333 H CB -0.330 29.454 29.762 0.037 0.000 1.359 333 H HN 0.868 nan 8.280 nan 0.000 0.487 334 G N -0.308 108.437 108.800 -0.090 0.000 2.448 334 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 334 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 334 G C 1.500 176.288 174.900 -0.187 0.000 1.127 334 G CA 0.810 45.809 45.100 -0.169 0.000 0.766 334 G HN 0.587 nan 8.290 nan 0.000 0.552 335 E N 0.347 120.448 120.200 -0.165 0.000 2.106 335 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 335 E C 2.426 178.896 176.600 -0.218 0.000 0.984 335 E CA 0.852 57.105 56.400 -0.246 0.000 0.806 335 E CB -0.051 29.462 29.700 -0.311 0.000 0.750 335 E HN 0.376 nan 8.360 nan 0.000 0.458 336 K N 0.494 120.791 120.400 -0.172 0.000 2.076 336 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 336 K C 2.201 178.714 176.600 -0.145 0.000 1.051 336 K CA 0.720 56.926 56.287 -0.135 0.000 0.949 336 K CB 0.033 32.479 32.500 -0.090 0.000 0.726 336 K HN -0.054 nan 8.250 nan 0.000 0.443 337 V N 1.639 121.379 119.914 -0.291 0.000 2.407 337 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 337 V C 2.336 178.274 176.094 -0.259 0.000 1.055 337 V CA 2.045 64.093 62.300 -0.420 0.000 1.049 337 V CB -0.643 30.768 31.823 -0.687 0.000 0.662 337 V HN 0.351 nan 8.190 nan 0.000 0.455 338 A N -0.948 121.750 122.820 -0.203 0.000 1.877 338 A HA -0.290 4.030 4.320 -0.000 0.000 0.216 338 A C 2.160 179.645 177.584 -0.165 0.000 1.186 338 A CA 2.189 54.125 52.037 -0.168 0.000 0.620 338 A CB -0.835 18.073 19.000 -0.153 0.000 0.822 338 A HN 0.613 nan 8.150 nan 0.000 0.443 339 Y N 0.675 120.839 120.300 -0.226 0.000 2.181 339 Y HA -0.079 4.471 4.550 -0.000 0.000 0.288 339 Y C 2.514 178.296 175.900 -0.195 0.000 1.146 339 Y CA 1.515 59.495 58.100 -0.199 0.000 1.164 339 Y CB -0.610 37.739 38.460 -0.186 0.000 0.982 339 Y HN 0.268 nan 8.280 nan 0.000 0.515 340 G N -1.593 107.178 108.800 -0.048 0.000 2.432 340 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 340 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 340 G C 1.624 176.398 174.900 -0.211 0.000 1.135 340 G CA 1.454 46.483 45.100 -0.120 0.000 0.767 340 G HN 0.411 nan 8.290 nan 0.000 0.550 341 T N 1.204 115.619 114.554 -0.232 0.000 2.821 341 T HA 0.030 4.380 4.350 -0.000 0.000 0.267 341 T C 2.385 176.881 174.700 -0.340 0.000 1.046 341 T CA 0.571 62.521 62.100 -0.250 0.000 1.139 341 T CB -0.128 68.617 68.868 -0.206 0.000 0.871 341 T HN 0.158 nan 8.240 nan 0.000 0.454 342 L N 0.803 121.794 121.223 -0.387 0.000 2.093 342 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 342 L C 2.597 179.287 176.870 -0.301 0.000 1.085 342 L CA 0.783 55.374 54.840 -0.415 0.000 0.755 342 L CB -0.628 41.130 42.059 -0.503 0.000 0.904 342 L HN 0.163 nan 8.230 nan 0.000 0.435 343 V N -0.309 119.398 119.914 -0.345 0.000 2.358 343 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 343 V C 2.436 178.353 176.094 -0.295 0.000 1.047 343 V CA 1.886 64.012 62.300 -0.291 0.000 1.035 343 V CB -0.529 31.155 31.823 -0.232 0.000 0.658 343 V HN 0.527 nan 8.190 nan 0.000 0.452 344 Q N -0.216 119.401 119.800 -0.306 0.000 2.170 344 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 344 Q C 2.184 177.957 176.000 -0.380 0.000 0.976 344 Q CA 1.742 57.359 55.803 -0.311 0.000 0.858 344 Q CB -0.074 28.511 28.738 -0.257 0.000 0.907 344 Q HN 0.505 nan 8.270 nan 0.000 0.433 345 V N -0.127 119.477 119.914 -0.516 0.000 2.407 345 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 345 V C 2.173 178.028 176.094 -0.399 0.000 1.055 345 V CA 1.374 63.175 62.300 -0.832 0.000 1.049 345 V CB -0.165 31.120 31.823 -0.896 0.000 0.662 345 V HN 0.278 nan 8.190 nan 0.000 0.455 346 V N -0.364 119.427 119.914 -0.205 0.000 2.379 346 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 346 V C 2.228 178.264 176.094 -0.096 0.000 1.044 346 V CA 1.671 63.907 62.300 -0.106 0.000 1.036 346 V CB -0.446 31.256 31.823 -0.202 0.000 0.664 346 V HN 0.440 nan 8.190 nan 0.000 0.453 347 L N -0.326 120.789 121.223 -0.181 0.000 2.141 347 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 347 L C 2.346 179.256 176.870 0.066 0.000 1.094 347 L CA 1.419 56.169 54.840 -0.149 0.000 0.763 347 L CB -0.508 41.239 42.059 -0.521 0.000 0.908 347 L HN 0.390 nan 8.230 nan 0.000 0.437 348 E N -0.537 119.667 120.200 0.006 0.000 2.481 348 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 348 E C -0.092 176.652 176.600 0.240 0.000 1.047 348 E CA 0.138 56.624 56.400 0.144 0.000 0.867 348 E CB 0.128 29.916 29.700 0.147 0.000 0.858 348 E HN 0.261 nan 8.360 nan 0.000 0.513 349 D N -0.492 120.012 120.400 0.174 0.000 2.746 349 D HA -0.150 4.490 4.640 -0.000 0.000 0.236 349 D C -1.239 175.255 176.300 0.324 0.000 1.129 349 D CA 0.306 54.428 54.000 0.204 0.000 0.691 349 D CB -0.982 39.916 40.800 0.164 0.000 1.077 349 D HN 0.165 nan 8.370 nan 0.000 0.432 350 W N 0.114 121.461 121.300 0.079 0.000 2.158 350 W HA 0.365 5.025 4.660 -0.000 0.000 0.339 350 W C -1.387 175.168 176.519 0.059 0.000 1.294 350 W CA -1.834 55.554 57.345 0.073 0.000 1.231 350 W CB -0.790 28.730 29.460 0.099 0.000 1.143 350 W HN 0.063 nan 8.180 nan 0.000 0.571 351 P HA -0.079 nan 4.420 nan 0.000 0.269 351 P C 1.034 178.415 177.300 0.135 0.000 1.215 351 P CA -0.310 62.863 63.100 0.122 0.000 0.780 351 P CB 0.574 32.312 31.700 0.063 0.000 0.898 352 L N 2.447 123.677 121.223 0.012 0.000 2.043 352 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 352 L C 1.917 178.845 176.870 0.096 0.000 1.075 352 L CA 1.994 56.804 54.840 -0.049 0.000 0.752 352 L CB -0.948 40.977 42.059 -0.222 0.000 0.891 352 L HN 0.341 nan 8.230 nan 0.000 0.432 353 E N -0.108 120.137 120.200 0.076 0.000 2.085 353 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 353 E C 1.916 178.587 176.600 0.118 0.000 0.994 353 E CA 1.579 58.032 56.400 0.088 0.000 0.801 353 E CB -0.396 29.333 29.700 0.048 0.000 0.743 353 E HN 0.642 nan 8.360 nan 0.000 0.453 354 D N -0.238 120.256 120.400 0.156 0.000 2.178 354 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 354 D C 1.834 178.353 176.300 0.365 0.000 0.974 354 D CA 0.441 54.565 54.000 0.206 0.000 0.841 354 D CB -0.292 40.603 40.800 0.159 0.000 0.953 354 D HN 0.145 nan 8.370 nan 0.000 0.478 355 F N 2.568 122.650 119.950 0.219 0.000 2.113 355 F HA -0.157 4.370 4.527 0.000 0.000 0.297 355 F C 1.873 177.651 175.800 -0.037 0.000 1.103 355 F CA 1.159 59.221 58.000 0.103 0.000 1.248 355 F CB -0.245 38.798 39.000 0.072 0.000 0.999 355 F HN -0.196 nan 8.300 nan 0.000 0.475 356 N N 1.095 119.916 118.700 0.200 0.000 2.149 356 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 356 N C 1.441 176.781 175.510 -0.283 0.000 1.019 356 N CA 1.391 54.399 53.050 -0.069 0.000 0.857 356 N CB -0.782 37.781 38.487 0.127 0.000 0.997 356 N HN 0.369 nan 8.380 nan 0.000 0.426 357 N N 0.730 119.363 118.700 -0.113 0.000 2.166 357 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 357 N C 1.728 177.127 175.510 -0.185 0.000 1.019 357 N CA 0.467 53.447 53.050 -0.117 0.000 0.856 357 N CB -0.384 38.074 38.487 -0.049 0.000 0.993 357 N HN 0.203 nan 8.380 nan 0.000 0.426 358 L N 0.886 121.981 121.223 -0.212 0.000 2.068 358 L HA 0.145 4.485 4.340 -0.000 0.000 0.204 358 L C 2.081 178.709 176.870 -0.403 0.000 1.076 358 L CA 1.275 55.971 54.840 -0.240 0.000 0.753 358 L CB -0.948 40.986 42.059 -0.209 0.000 0.910 358 L HN 0.087 nan 8.230 nan 0.000 0.439 359 A N -0.701 121.697 122.820 -0.703 0.000 1.933 359 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 359 A C 2.456 179.470 177.584 -0.950 0.000 1.175 359 A CA 2.143 53.680 52.037 -0.833 0.000 0.628 359 A CB -1.114 17.293 19.000 -0.988 0.000 0.814 359 A HN 0.657 nan 8.150 nan 0.000 0.444 360 S N -1.164 113.866 115.700 -1.117 0.000 2.382 360 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 360 S C 1.827 176.081 174.600 -0.577 0.000 1.027 360 S CA 1.368 58.859 58.200 -1.182 0.000 0.991 360 S CB -0.762 62.050 63.200 -0.647 0.000 0.823 360 S HN 0.515 nan 8.310 nan 0.000 0.469 361 F N 2.207 121.883 119.950 -0.458 0.000 2.102 361 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 361 F C 2.390 178.037 175.800 -0.254 0.000 1.105 361 F CA 1.479 59.310 58.000 -0.282 0.000 1.239 361 F CB -0.416 38.453 39.000 -0.219 0.000 0.991 361 F HN 0.114 nan 8.300 nan 0.000 0.474 362 M N -0.173 119.301 119.600 -0.211 0.000 2.117 362 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 362 M C 2.451 178.594 176.300 -0.260 0.000 1.065 362 M CA 1.722 56.884 55.300 -0.229 0.000 1.114 362 M CB -0.781 31.688 32.600 -0.218 0.000 1.361 362 M HN 0.293 nan 8.290 nan 0.000 0.408 363 A N 0.706 123.310 122.820 -0.361 0.000 1.902 363 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 363 A C 2.078 179.637 177.584 -0.042 0.000 1.181 363 A CA 1.735 53.626 52.037 -0.243 0.000 0.623 363 A CB -0.543 18.100 19.000 -0.596 0.000 0.818 363 A HN 0.455 nan 8.150 nan 0.000 0.443 364 K N -0.952 119.303 120.400 -0.242 0.000 2.209 364 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 364 K C 1.546 178.142 176.600 -0.006 0.000 1.048 364 K CA 1.272 57.550 56.287 -0.015 0.000 0.940 364 K CB -0.364 32.033 32.500 -0.171 0.000 0.729 364 K HN 0.532 nan 8.250 nan 0.000 0.451 365 C N -0.238 118.963 119.300 -0.164 0.000 2.626 365 C HA 0.105 4.565 4.460 -0.000 0.000 0.266 365 C C 0.371 175.440 174.990 0.131 0.000 1.317 365 C CA -0.135 58.826 59.018 -0.095 0.000 1.716 365 C CB -1.575 26.024 27.740 -0.234 0.000 1.819 365 C HN 0.627 nan 8.230 nan 0.000 0.578 366 H N -1.264 117.840 119.070 0.057 0.000 2.931 366 H HA -0.140 4.416 4.556 0.000 0.000 0.290 366 H C -0.371 175.048 175.328 0.153 0.000 1.264 366 H CA 0.328 56.464 56.048 0.147 0.000 1.140 366 H CB -1.682 28.145 29.762 0.107 0.000 1.343 366 H HN 0.459 nan 8.280 nan 0.000 0.403 367 L N 1.461 122.673 121.223 -0.018 0.000 2.325 367 L HA 0.459 4.799 4.340 -0.000 0.000 0.279 367 L C -1.717 175.013 176.870 -0.234 0.000 1.054 367 L CA -1.843 52.891 54.840 -0.176 0.000 0.804 367 L CB 1.193 43.162 42.059 -0.150 0.000 1.200 367 L HN 0.082 nan 8.230 nan 0.000 0.436 368 P HA 0.087 nan 4.420 nan 0.000 0.276 368 P C 0.045 177.319 177.300 -0.044 0.000 1.235 368 P CA 0.087 63.043 63.100 -0.240 0.000 0.772 368 P CB 0.811 32.234 31.700 -0.461 0.000 0.871 369 I N 0.165 120.771 120.570 0.061 0.000 4.147 369 I HA 0.256 4.426 4.170 -0.000 0.000 0.329 369 I C -0.083 176.193 176.117 0.266 0.000 1.424 369 I CA -0.336 61.022 61.300 0.096 0.000 1.127 369 I CB 0.499 38.470 38.000 -0.049 0.000 1.128 369 I HN 0.189 nan 8.210 nan 0.000 0.417 370 T N -2.406 112.317 114.554 0.281 0.000 2.896 370 T HA 0.531 4.881 4.350 -0.000 0.000 0.297 370 T C 0.605 175.369 174.700 0.106 0.000 1.108 370 T CA -0.719 61.540 62.100 0.265 0.000 1.004 370 T CB 2.208 71.184 68.868 0.180 0.000 1.159 370 T HN 0.096 nan 8.240 nan 0.000 0.499 371 L N 0.190 121.434 121.223 0.036 0.000 2.131 371 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 371 L C 2.832 179.671 176.870 -0.052 0.000 1.092 371 L CA 1.579 56.352 54.840 -0.113 0.000 0.759 371 L CB -0.499 41.514 42.059 -0.076 0.000 0.903 371 L HN 0.842 nan 8.230 nan 0.000 0.435 372 E N 0.912 121.121 120.200 0.014 0.000 2.058 372 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 372 E C 1.975 178.604 176.600 0.048 0.000 0.997 372 E CA 1.666 58.084 56.400 0.030 0.000 0.801 372 E CB 0.008 29.739 29.700 0.052 0.000 0.746 372 E HN 0.440 nan 8.360 nan 0.000 0.450 373 E N -0.023 120.229 120.200 0.086 0.000 2.106 373 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 373 E C 2.165 178.878 176.600 0.189 0.000 0.984 373 E CA 0.944 57.449 56.400 0.175 0.000 0.806 373 E CB -0.157 29.674 29.700 0.217 0.000 0.750 373 E HN 0.325 nan 8.360 nan 0.000 0.458 374 L N -0.243 120.990 121.223 0.016 0.000 2.362 374 L HA -0.055 4.285 4.340 -0.000 0.000 0.219 374 L C 1.539 178.397 176.870 -0.020 0.000 1.134 374 L CA 0.804 55.603 54.840 -0.068 0.000 0.807 374 L CB -0.345 41.551 42.059 -0.272 0.000 0.927 374 L HN 0.402 nan 8.230 nan 0.000 0.447 375 G N 1.031 109.831 108.800 -0.001 0.000 2.141 375 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.231 375 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.231 375 G C 0.495 175.376 174.900 -0.031 0.000 0.984 375 G CA 0.190 45.285 45.100 -0.007 0.000 0.660 375 G HN 0.504 nan 8.290 nan 0.000 0.525 376 I N -2.768 117.767 120.570 -0.057 0.000 2.944 376 I HA 0.372 4.542 4.170 -0.000 0.000 0.334 376 I C -0.841 175.242 176.117 -0.056 0.000 1.420 376 I CA -1.866 59.397 61.300 -0.061 0.000 0.856 376 I CB 0.982 38.927 38.000 -0.091 0.000 2.091 376 I HN -0.083 nan 8.210 nan 0.000 0.571 377 P HA -0.135 nan 4.420 nan 0.000 0.220 377 P C 0.526 177.815 177.300 -0.018 0.000 1.148 377 P CA 1.449 64.537 63.100 -0.020 0.000 0.803 377 P CB 0.011 31.709 31.700 -0.004 0.000 0.782 378 N N -0.426 118.263 118.700 -0.018 0.000 2.276 378 N HA 0.103 4.843 4.740 -0.000 0.000 0.212 378 N C 0.196 175.694 175.510 -0.019 0.000 1.127 378 N CA -0.410 52.631 53.050 -0.014 0.000 0.834 378 N CB 0.325 38.807 38.487 -0.009 0.000 1.014 378 N HN -0.043 nan 8.380 nan 0.000 0.491 379 V N 2.297 122.192 119.914 -0.031 0.000 2.644 379 V HA -0.047 4.073 4.120 -0.000 0.000 0.305 379 V C 0.810 176.887 176.094 -0.028 0.000 1.053 379 V CA 0.241 62.520 62.300 -0.036 0.000 1.186 379 V CB 0.422 32.209 31.823 -0.059 0.000 0.895 379 V HN 0.347 nan 8.190 nan 0.000 0.490 380 T N 2.667 117.208 114.554 -0.022 0.000 2.874 380 T HA 0.254 4.604 4.350 -0.000 0.000 0.281 380 T C 0.803 175.491 174.700 -0.019 0.000 0.994 380 T CA -0.287 61.803 62.100 -0.017 0.000 1.015 380 T CB 1.036 69.898 68.868 -0.011 0.000 1.028 380 T HN 0.688 nan 8.240 nan 0.000 0.523 381 D N 0.320 120.710 120.400 -0.015 0.000 2.144 381 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 381 D C 1.839 178.130 176.300 -0.014 0.000 0.984 381 D CA 1.113 55.104 54.000 -0.016 0.000 0.834 381 D CB -0.132 40.661 40.800 -0.012 0.000 0.955 381 D HN 0.732 nan 8.370 nan 0.000 0.465 382 E N 0.975 121.169 120.200 -0.010 0.000 2.106 382 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 382 E C 1.770 178.364 176.600 -0.010 0.000 0.984 382 E CA 0.858 57.253 56.400 -0.007 0.000 0.806 382 E CB 0.017 29.715 29.700 -0.003 0.000 0.750 382 E HN 0.356 nan 8.360 nan 0.000 0.458 383 E N -0.307 119.884 120.200 -0.015 0.000 2.106 383 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 383 E C 2.086 178.666 176.600 -0.032 0.000 0.984 383 E CA 0.757 57.145 56.400 -0.020 0.000 0.806 383 E CB -0.063 29.623 29.700 -0.023 0.000 0.750 383 E HN 0.287 nan 8.360 nan 0.000 0.458 384 L N 0.666 121.868 121.223 -0.034 0.000 2.141 384 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 384 L C 2.375 179.224 176.870 -0.034 0.000 1.094 384 L CA 0.655 55.470 54.840 -0.041 0.000 0.763 384 L CB -0.262 41.773 42.059 -0.040 0.000 0.908 384 L HN 0.179 nan 8.230 nan 0.000 0.437 385 L N -0.723 120.486 121.223 -0.022 0.000 2.141 385 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 385 L C 2.641 179.505 176.870 -0.011 0.000 1.094 385 L CA 1.067 55.899 54.840 -0.013 0.000 0.763 385 L CB -0.297 41.759 42.059 -0.005 0.000 0.908 385 L HN 0.379 nan 8.230 nan 0.000 0.437 386 M N -0.520 119.072 119.600 -0.013 0.000 2.175 386 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 386 M C 2.096 178.384 176.300 -0.021 0.000 1.063 386 M CA 1.665 56.959 55.300 -0.010 0.000 1.119 386 M CB 0.050 32.645 32.600 -0.009 0.000 1.377 386 M HN 0.042 nan 8.290 nan 0.000 0.415 387 V N 0.647 120.537 119.914 -0.039 0.000 2.358 387 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 387 V C 2.684 178.751 176.094 -0.046 0.000 1.047 387 V CA 1.984 64.249 62.300 -0.058 0.000 1.035 387 V CB -1.651 30.125 31.823 -0.079 0.000 0.658 387 V HN 0.725 nan 8.190 nan 0.000 0.452 388 G N -0.197 108.581 108.800 -0.037 0.000 2.440 388 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 388 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 388 G C 1.759 176.658 174.900 -0.003 0.000 1.154 388 G CA 0.683 45.766 45.100 -0.028 0.000 0.767 388 G HN 0.411 nan 8.290 nan 0.000 0.552 389 R N 0.412 120.917 120.500 0.008 0.000 2.081 389 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 389 R C 3.039 179.360 176.300 0.034 0.000 1.131 389 R CA 1.149 57.265 56.100 0.028 0.000 0.960 389 R CB -0.390 29.926 30.300 0.025 0.000 0.856 389 R HN 0.361 nan 8.270 nan 0.000 0.436 390 A N 0.411 123.242 122.820 0.017 0.000 1.902 390 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 390 A C 2.157 179.755 177.584 0.022 0.000 1.181 390 A CA 1.828 53.882 52.037 0.027 0.000 0.623 390 A CB -0.725 18.277 19.000 0.004 0.000 0.818 390 A HN 0.262 nan 8.150 nan 0.000 0.443 391 T N 0.301 114.846 114.554 -0.015 0.000 2.788 391 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 391 T C 1.367 176.052 174.700 -0.025 0.000 1.044 391 T CA 1.333 63.406 62.100 -0.045 0.000 1.139 391 T CB -0.293 68.529 68.868 -0.077 0.000 0.867 391 T HN 0.354 nan 8.240 nan 0.000 0.454 392 L N 0.516 121.756 121.223 0.028 0.000 2.629 392 L HA 0.221 4.561 4.340 -0.000 0.000 0.230 392 L C 0.872 177.901 176.870 0.265 0.000 1.151 392 L CA -0.235 54.663 54.840 0.095 0.000 0.924 392 L CB -0.162 41.973 42.059 0.127 0.000 1.137 392 L HN 0.015 nan 8.230 nan 0.000 0.457 393 R N 1.395 122.016 120.500 0.201 0.000 2.698 393 R HA -0.019 4.321 4.340 -0.000 0.000 0.266 393 R C -0.990 175.499 176.300 0.314 0.000 1.026 393 R CA -0.958 55.266 56.100 0.207 0.000 1.102 393 R CB 0.125 30.520 30.300 0.159 0.000 0.978 393 R HN -0.091 nan 8.270 nan 0.000 0.436 394 P HA -0.248 nan 4.420 nan 0.000 0.218 394 P C -0.053 177.316 177.300 0.115 0.000 1.152 394 P CA 1.609 64.720 63.100 0.018 0.000 0.857 394 P CB 0.175 31.867 31.700 -0.013 0.000 0.787 395 D N -0.894 119.610 120.400 0.173 0.000 2.355 395 D HA 0.001 4.641 4.640 -0.000 0.000 0.218 395 D C 0.764 177.242 176.300 0.297 0.000 1.004 395 D CA 0.529 54.648 54.000 0.200 0.000 0.880 395 D CB -0.006 40.892 40.800 0.162 0.000 0.911 395 D HN 0.241 nan 8.370 nan 0.000 0.528 396 E N 0.750 121.150 120.200 0.333 0.000 2.398 396 E HA 0.012 4.362 4.350 -0.000 0.000 0.263 396 E C 1.311 178.064 176.600 0.255 0.000 1.046 396 E CA 0.031 56.580 56.400 0.249 0.000 0.908 396 E CB 1.215 30.973 29.700 0.096 0.000 0.963 396 E HN 0.053 nan 8.360 nan 0.000 0.431 397 S N 2.350 118.204 115.700 0.256 0.000 2.474 397 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 397 S C 1.859 176.524 174.600 0.109 0.000 0.997 397 S CA 0.386 58.742 58.200 0.259 0.000 0.949 397 S CB -0.198 63.179 63.200 0.295 0.000 0.766 397 S HN 0.636 nan 8.310 nan 0.000 0.517 398 I N 1.691 122.242 120.570 -0.032 0.000 2.567 398 I HA -0.195 3.975 4.170 -0.000 0.000 0.257 398 I C 1.785 177.855 176.117 -0.078 0.000 1.184 398 I CA 1.256 62.501 61.300 -0.092 0.000 1.451 398 I CB -0.203 37.689 38.000 -0.179 0.000 1.089 398 I HN 0.335 nan 8.210 nan 0.000 0.441 399 H N 0.711 119.860 119.070 0.131 0.000 2.559 399 H HA 0.027 4.583 4.556 -0.000 0.000 0.273 399 H C 1.468 176.851 175.328 0.093 0.000 1.000 399 H CA 0.493 56.605 56.048 0.106 0.000 1.195 399 H CB -0.297 29.517 29.762 0.088 0.000 1.368 399 H HN 0.470 nan 8.280 nan 0.000 0.592 400 N N 0.553 119.359 118.700 0.176 0.000 2.457 400 N HA -0.028 4.712 4.740 -0.000 0.000 0.180 400 N C 0.630 176.202 175.510 0.104 0.000 1.050 400 N CA 0.291 53.426 53.050 0.142 0.000 0.906 400 N CB 0.228 38.805 38.487 0.150 0.000 0.968 400 N HN 0.334 nan 8.380 nan 0.000 0.445 401 M N 0.459 120.122 119.600 0.105 0.000 2.233 401 M HA 0.027 4.507 4.480 -0.000 0.000 0.350 401 M C 1.612 177.945 176.300 0.056 0.000 1.176 401 M CA -0.215 55.140 55.300 0.091 0.000 1.150 401 M CB 1.167 33.861 32.600 0.158 0.000 1.530 401 M HN 0.020 nan 8.290 nan 0.000 0.459 402 S N 1.580 117.297 115.700 0.029 0.000 2.402 402 S HA -0.061 4.409 4.470 -0.000 0.000 0.229 402 S C 0.813 175.374 174.600 -0.064 0.000 1.021 402 S CA 0.663 58.861 58.200 -0.004 0.000 0.974 402 S CB -0.059 63.141 63.200 -0.000 0.000 0.800 402 S HN 0.710 nan 8.310 nan 0.000 0.484 403 K N 1.890 122.230 120.400 -0.099 0.000 2.322 403 K HA 0.178 4.498 4.320 -0.000 0.000 0.283 403 K C -0.676 175.553 176.600 -0.618 0.000 1.042 403 K CA -0.354 55.754 56.287 -0.297 0.000 0.958 403 K CB 0.379 32.741 32.500 -0.229 0.000 0.984 403 K HN 0.017 nan 8.250 nan 0.000 0.473 404 K N 3.435 123.427 120.400 -0.680 0.000 2.156 404 K HA 0.440 4.760 4.320 -0.000 0.000 0.250 404 K C -0.635 175.416 176.600 -0.914 0.000 0.955 404 K CA -0.437 55.482 56.287 -0.612 0.000 0.855 404 K CB 0.931 33.303 32.500 -0.214 0.000 1.101 404 K HN 0.408 nan 8.250 nan 0.000 0.434 405 F N 0.106 120.070 119.950 0.025 0.000 2.629 405 F HA 0.354 4.881 4.527 -0.000 0.000 0.316 405 F C 0.365 176.177 175.800 0.021 0.000 1.081 405 F CA -1.158 56.849 58.000 0.010 0.000 0.954 405 F CB 1.448 40.439 39.000 -0.015 0.000 1.337 405 F HN 0.522 nan 8.300 nan 0.000 0.474 406 N N -0.465 118.366 118.700 0.218 0.000 2.402 406 N HA 0.574 5.314 4.740 -0.000 0.000 0.294 406 N C -2.731 172.839 175.510 0.101 0.000 1.203 406 N CA -2.246 50.880 53.050 0.127 0.000 0.838 406 N CB 1.139 39.675 38.487 0.081 0.000 1.306 406 N HN 0.062 nan 8.380 nan 0.000 0.510 407 P HA -0.228 nan 4.420 nan 0.000 0.216 407 P C 1.165 178.475 177.300 0.017 0.000 1.153 407 P CA 2.131 65.251 63.100 0.033 0.000 0.858 407 P CB 0.021 31.738 31.700 0.028 0.000 0.789 408 S N -0.956 114.758 115.700 0.023 0.000 2.399 408 S HA -0.239 4.231 4.470 -0.000 0.000 0.231 408 S C 2.002 176.606 174.600 0.007 0.000 1.022 408 S CA 1.117 59.324 58.200 0.012 0.000 0.983 408 S CB -1.216 61.994 63.200 0.016 0.000 0.803 408 S HN 0.232 nan 8.310 nan 0.000 0.480 409 Q N 0.104 119.923 119.800 0.031 0.000 2.172 409 Q HA 0.038 4.378 4.340 -0.000 0.000 0.200 409 Q C 2.055 178.023 176.000 -0.054 0.000 0.964 409 Q CA 1.134 56.954 55.803 0.028 0.000 0.855 409 Q CB -0.228 28.594 28.738 0.140 0.000 0.918 409 Q HN 0.513 nan 8.270 nan 0.000 0.444 410 I N 0.663 121.193 120.570 -0.068 0.000 2.202 410 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 410 I C 2.376 178.433 176.117 -0.099 0.000 1.091 410 I CA 1.246 62.468 61.300 -0.130 0.000 1.368 410 I CB -1.582 36.354 38.000 -0.106 0.000 1.058 410 I HN 0.099 nan 8.210 nan 0.000 0.410 411 A N 0.728 123.511 122.820 -0.062 0.000 1.908 411 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 411 A C 2.021 179.568 177.584 -0.061 0.000 1.181 411 A CA 2.128 54.133 52.037 -0.053 0.000 0.627 411 A CB -0.705 18.274 19.000 -0.035 0.000 0.818 411 A HN 0.351 nan 8.150 nan 0.000 0.445 412 D N -0.137 120.226 120.400 -0.061 0.000 2.117 412 D HA -0.032 4.608 4.640 -0.000 0.000 0.197 412 D C 2.219 178.447 176.300 -0.120 0.000 0.987 412 D CA 1.537 55.493 54.000 -0.072 0.000 0.829 412 D CB -0.387 40.383 40.800 -0.050 0.000 0.961 412 D HN 0.421 nan 8.370 nan 0.000 0.460 413 A N 0.380 123.115 122.820 -0.141 0.000 1.930 413 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 413 A C 2.341 179.807 177.584 -0.197 0.000 1.175 413 A CA 0.700 52.615 52.037 -0.203 0.000 0.627 413 A CB -0.607 18.259 19.000 -0.222 0.000 0.815 413 A HN 0.201 nan 8.150 nan 0.000 0.443 414 I N -0.600 119.903 120.570 -0.111 0.000 2.226 414 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 414 I C 2.438 178.557 176.117 0.003 0.000 1.100 414 I CA 1.562 62.862 61.300 -0.000 0.000 1.374 414 I CB -0.220 37.793 38.000 0.021 0.000 1.057 414 I HN 0.294 nan 8.210 nan 0.000 0.413 415 K N 0.660 121.023 120.400 -0.062 0.000 2.155 415 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 415 K C 2.253 178.757 176.600 -0.160 0.000 1.052 415 K CA 1.169 57.416 56.287 -0.067 0.000 0.948 415 K CB -0.151 32.312 32.500 -0.061 0.000 0.728 415 K HN 0.275 nan 8.250 nan 0.000 0.448 416 A N 1.142 123.785 122.820 -0.294 0.000 1.902 416 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 416 A C 2.346 179.405 177.584 -0.874 0.000 1.181 416 A CA 1.384 53.050 52.037 -0.618 0.000 0.623 416 A CB -0.722 17.844 19.000 -0.724 0.000 0.818 416 A HN 0.053 nan 8.150 nan 0.000 0.443 417 V N 0.619 120.180 119.914 -0.588 0.000 2.282 417 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 417 V C 2.367 178.383 176.094 -0.130 0.000 1.057 417 V CA 2.643 64.705 62.300 -0.397 0.000 1.032 417 V CB -0.900 30.680 31.823 -0.405 0.000 0.645 417 V HN 0.751 nan 8.190 nan 0.000 0.447 418 D N -0.173 120.219 120.400 -0.013 0.000 2.104 418 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 418 D C 2.279 178.624 176.300 0.075 0.000 0.994 418 D CA 1.901 55.964 54.000 0.106 0.000 0.830 418 D CB -0.101 40.763 40.800 0.107 0.000 0.959 418 D HN 0.396 nan 8.370 nan 0.000 0.452 419 S N -1.075 114.626 115.700 0.001 0.000 2.368 419 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 419 S C 1.748 176.459 174.600 0.184 0.000 1.029 419 S CA 0.609 58.852 58.200 0.072 0.000 0.988 419 S CB -0.417 62.812 63.200 0.048 0.000 0.838 419 S HN 0.341 nan 8.310 nan 0.000 0.462 420 Y N 2.205 122.442 120.300 -0.105 0.000 2.145 420 Y HA -0.052 4.498 4.550 -0.000 0.000 0.286 420 Y C 2.953 178.927 175.900 0.123 0.000 1.145 420 Y CA 0.247 58.244 58.100 -0.171 0.000 1.148 420 Y CB -1.333 36.638 38.460 -0.814 0.000 0.981 420 Y HN 0.185 nan 8.280 nan 0.000 0.507 421 S N -0.188 115.749 115.700 0.395 0.000 2.368 421 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 421 S C 1.943 176.771 174.600 0.380 0.000 1.030 421 S CA 1.263 59.717 58.200 0.422 0.000 0.999 421 S CB -0.342 63.039 63.200 0.302 0.000 0.844 421 S HN 0.531 nan 8.310 nan 0.000 0.459 422 Q N 0.473 120.432 119.800 0.264 0.000 2.124 422 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 422 Q C 2.173 178.286 176.000 0.187 0.000 0.977 422 Q CA 1.209 57.136 55.803 0.206 0.000 0.850 422 Q CB -0.161 28.662 28.738 0.143 0.000 0.901 422 Q HN 0.242 nan 8.270 nan 0.000 0.429 423 K N 0.453 120.970 120.400 0.196 0.000 2.057 423 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 423 K C 1.474 178.174 176.600 0.165 0.000 1.050 423 K CA 1.211 57.586 56.287 0.146 0.000 0.935 423 K CB -0.506 32.066 32.500 0.121 0.000 0.715 423 K HN 0.307 nan 8.250 nan 0.000 0.439 424 W N 1.759 123.115 121.300 0.093 0.000 2.358 424 W HA -0.200 4.460 4.660 -0.000 0.000 0.303 424 W C 1.742 178.314 176.519 0.087 0.000 1.208 424 W CA 1.943 59.338 57.345 0.082 0.000 1.274 424 W CB -0.212 29.306 29.460 0.097 0.000 1.138 424 W HN 0.207 nan 8.180 nan 0.000 0.515 425 Q N -0.107 119.730 119.800 0.061 0.000 2.096 425 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 425 Q C 2.223 178.137 176.000 -0.143 0.000 0.982 425 Q CA 2.012 57.751 55.803 -0.108 0.000 0.850 425 Q CB -0.628 28.225 28.738 0.191 0.000 0.901 425 Q HN 0.541 nan 8.270 nan 0.000 0.422 426 E N 1.082 121.252 120.200 -0.050 0.000 2.028 426 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 426 E C 1.984 178.529 176.600 -0.091 0.000 0.988 426 E CA 1.101 57.474 56.400 -0.044 0.000 0.799 426 E CB 0.063 29.764 29.700 0.001 0.000 0.755 426 E HN 0.401 nan 8.360 nan 0.000 0.447 427 Q N -0.229 119.504 119.800 -0.111 0.000 2.096 427 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 427 Q C 2.305 178.204 176.000 -0.168 0.000 0.982 427 Q CA 2.280 58.017 55.803 -0.111 0.000 0.850 427 Q CB -0.197 28.493 28.738 -0.080 0.000 0.901 427 Q HN 0.453 nan 8.270 nan 0.000 0.422 428 T N -3.790 110.564 114.554 -0.333 0.000 3.081 428 T HA 0.229 4.579 4.350 -0.000 0.000 0.255 428 T C 1.353 175.945 174.700 -0.180 0.000 1.113 428 T CA 0.453 62.363 62.100 -0.316 0.000 1.082 428 T CB 0.366 68.852 68.868 -0.637 0.000 0.939 428 T HN 0.463 nan 8.240 nan 0.000 0.506 429 G N 1.057 109.764 108.800 -0.156 0.000 2.160 429 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.251 429 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.251 429 G C -0.075 174.796 174.900 -0.047 0.000 1.008 429 G CA -0.028 45.024 45.100 -0.081 0.000 0.724 429 G HN 0.727 nan 8.290 nan 0.000 0.514 430 W N 1.823 122.944 121.300 -0.300 0.000 2.469 430 W HA 0.343 5.003 4.660 -0.000 0.000 0.321 430 W C 1.243 177.706 176.519 -0.093 0.000 1.415 430 W CA 0.744 57.956 57.345 -0.221 0.000 1.308 430 W CB 0.537 29.759 29.460 -0.397 0.000 1.368 430 W HN 0.371 nan 8.180 nan 0.000 0.546 431 T N 0.785 115.058 114.554 -0.468 0.000 3.014 431 T HA 0.022 4.372 4.350 -0.000 0.000 0.250 431 T C 0.510 174.990 174.700 -0.367 0.000 1.060 431 T CA -0.086 61.823 62.100 -0.318 0.000 1.040 431 T CB 0.174 68.895 68.868 -0.245 0.000 0.971 431 T HN 0.539 nan 8.240 nan 0.000 0.497 432 E N 1.571 121.316 120.200 -0.759 0.000 2.392 432 E HA 0.195 4.545 4.350 -0.000 0.000 0.264 432 E C -0.500 176.118 176.600 0.030 0.000 1.024 432 E CA -0.271 55.912 56.400 -0.361 0.000 0.903 432 E CB 0.424 29.863 29.700 -0.435 0.000 0.963 432 E HN 0.180 nan 8.360 nan 0.000 0.432 433 R N 3.299 123.839 120.500 0.067 0.000 2.651 433 R HA 0.230 4.570 4.340 -0.000 0.000 0.278 433 R C -1.168 175.116 176.300 -0.027 0.000 1.010 433 R CA -0.860 55.292 56.100 0.087 0.000 0.896 433 R CB 1.040 31.383 30.300 0.071 0.000 1.211 433 R HN 0.554 nan 8.270 nan 0.000 0.456 434 F N 3.349 123.161 119.950 -0.231 0.000 2.427 434 F HA 0.362 4.889 4.527 -0.000 0.000 0.352 434 F C -0.134 175.622 175.800 -0.074 0.000 1.100 434 F CA -0.240 57.568 58.000 -0.319 0.000 1.191 434 F CB 0.649 39.491 39.000 -0.262 0.000 1.128 434 F HN 0.100 nan 8.300 nan 0.000 0.533 435 R N 7.018 127.134 120.500 -0.639 0.000 2.360 435 R HA 0.301 4.641 4.340 -0.000 0.000 0.318 435 R C -1.348 174.521 176.300 -0.718 0.000 0.950 435 R CA -1.257 54.579 56.100 -0.439 0.000 0.837 435 R CB 1.420 31.594 30.300 -0.210 0.000 1.165 435 R HN 0.749 nan 8.270 nan 0.000 0.458 436 L N 5.605 126.567 121.223 -0.435 0.000 2.562 436 L HA 0.159 4.499 4.340 -0.000 0.000 0.271 436 L C -2.077 174.680 176.870 -0.188 0.000 1.167 436 L CA -0.822 53.869 54.840 -0.249 0.000 0.917 436 L CB 0.032 42.092 42.059 0.002 0.000 1.187 436 L HN 0.418 nan 8.230 nan 0.000 0.482 437 P HA 0.231 nan 4.420 nan 0.000 0.275 437 P C -2.143 175.106 177.300 -0.086 0.000 1.266 437 P CA -1.026 62.008 63.100 -0.111 0.000 0.793 437 P CB 0.099 31.739 31.700 -0.101 0.000 1.074 438 P HA -0.121 nan 4.420 nan 0.000 0.216 438 P C 0.163 177.432 177.300 -0.051 0.000 1.150 438 P CA 1.585 64.664 63.100 -0.036 0.000 0.837 438 P CB 0.057 31.754 31.700 -0.005 0.000 0.786 439 S N -2.470 113.193 115.700 -0.062 0.000 2.651 439 S HA 0.374 4.844 4.470 -0.000 0.000 0.279 439 S C 0.792 175.300 174.600 -0.153 0.000 1.148 439 S CA -0.964 57.182 58.200 -0.091 0.000 0.837 439 S CB 1.652 64.857 63.200 0.008 0.000 1.138 439 S HN 0.059 nan 8.310 nan 0.000 0.478 440 R N -0.203 120.142 120.500 -0.260 0.000 2.316 440 R HA 0.085 4.425 4.340 -0.000 0.000 0.202 440 R C 0.311 176.421 176.300 -0.316 0.000 1.029 440 R CA 0.991 56.906 56.100 -0.309 0.000 1.018 440 R CB -0.614 29.481 30.300 -0.341 0.000 0.888 440 R HN 0.709 nan 8.270 nan 0.000 0.471 441 H N -0.099 118.992 119.070 0.035 0.000 2.755 441 H HA 0.325 4.881 4.556 0.000 0.000 0.273 441 H C -0.078 175.291 175.328 0.069 0.000 1.055 441 H CA -0.346 55.775 56.048 0.122 0.000 1.191 441 H CB 0.692 30.574 29.762 0.200 0.000 1.536 441 H HN 0.065 nan 8.280 nan 0.000 0.529 442 S N 2.510 118.238 115.700 0.045 0.000 2.601 442 S HA 0.278 4.748 4.470 -0.000 0.000 0.271 442 S C -2.081 172.465 174.600 -0.090 0.000 1.305 442 S CA -0.959 57.250 58.200 0.015 0.000 1.022 442 S CB 1.777 64.973 63.200 -0.006 0.000 0.940 442 S HN 0.107 nan 8.310 nan 0.000 0.525 443 P HA 0.266 nan 4.420 nan 0.000 0.279 443 P C -0.532 176.699 177.300 -0.114 0.000 1.282 443 P CA -0.499 62.539 63.100 -0.103 0.000 0.788 443 P CB 0.278 31.986 31.700 0.013 0.000 1.139 444 H N -0.910 118.139 119.070 -0.035 0.000 2.852 444 H HA 0.028 4.584 4.556 -0.000 0.000 0.362 444 H C 1.286 176.577 175.328 -0.061 0.000 1.122 444 H CA -0.040 55.971 56.048 -0.061 0.000 1.419 444 H CB 0.038 29.764 29.762 -0.061 0.000 1.401 444 H HN 0.273 nan 8.280 nan 0.000 0.609 445 L N 0.883 122.140 121.223 0.056 0.000 2.201 445 L HA -0.043 4.297 4.340 -0.000 0.000 0.212 445 L C 0.903 177.778 176.870 0.009 0.000 1.105 445 L CA 0.972 55.814 54.840 0.004 0.000 0.775 445 L CB -0.220 41.816 42.059 -0.038 0.000 0.913 445 L HN 0.725 nan 8.230 nan 0.000 0.440 446 T N -5.202 109.357 114.554 0.010 0.000 2.906 446 T HA 0.284 4.634 4.350 -0.000 0.000 0.295 446 T C -0.853 173.832 174.700 -0.025 0.000 1.075 446 T CA -0.946 61.144 62.100 -0.015 0.000 1.005 446 T CB 2.423 71.266 68.868 -0.040 0.000 1.136 446 T HN -0.168 nan 8.240 nan 0.000 0.498 447 D N 1.040 121.428 120.400 -0.021 0.000 2.339 447 D HA 0.141 4.781 4.640 -0.000 0.000 0.256 447 D C 1.385 177.646 176.300 -0.065 0.000 1.214 447 D CA -1.013 52.980 54.000 -0.011 0.000 0.877 447 D CB 0.323 41.129 40.800 0.011 0.000 1.111 447 D HN 0.646 nan 8.370 nan 0.000 0.478 448 I N 1.192 121.681 120.570 -0.136 0.000 3.564 448 I HA 0.081 4.251 4.170 -0.000 0.000 0.294 448 I C 0.967 177.029 176.117 -0.091 0.000 1.289 448 I CA -0.234 60.929 61.300 -0.228 0.000 1.325 448 I CB -0.342 37.367 38.000 -0.486 0.000 1.039 448 I HN 0.326 nan 8.210 nan 0.000 0.474 449 H N 5.353 124.374 119.070 -0.082 0.000 2.964 449 H HA 0.220 4.776 4.556 -0.000 0.000 0.328 449 H C -1.583 173.716 175.328 -0.048 0.000 1.030 449 H CA -1.248 54.771 56.048 -0.048 0.000 1.445 449 H CB 0.717 30.462 29.762 -0.029 0.000 1.449 449 H HN 0.232 nan 8.280 nan 0.000 0.581 450 P HA 0.000 nan 4.420 nan 0.000 0.216 450 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 450 P CB 0.000 31.605 31.700 -0.159 0.000 0.726