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 2xg6_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK LDLYGKVEGL HYFSDNDSKD GDKTYMRLGF KGETQVTDQL DATA SEQUENCE TGYGQWEYQI QGNEPESDNS SWTRVAFAGL KFQDVGSFDY GRNYGVVYDV DATA SEQUENCE TSWTDVLPEF GGDTYDSDNF MQQHGNGFAT YRNTDFFGLV DGLDFAVQYQ DATA SEQUENCE GKNGSAHGEG MTTNGRDDVF EQNGDGVGGS ITYNYEGFGI GAAVSSSKRT DATA SEQUENCE WDQNNTGLIG TGDRAETYTG GLKYDANNIY LAAQYTQTYN ATRVGSLGWA DATA SEQUENCE NKAQNFEAVA QYQFDFGLRP FLAYLQSKGK NLGRGYDDED ILKYVDVGAT DATA SEQUENCE YYFNKNMSTY VDYKINLLDD NRFTRDAGIN TDDIVALGLV YQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.696 177.584 0.186 0.000 1.274 1 A CA 0.000 52.157 52.037 0.199 0.000 0.836 1 A CB 0.000 19.158 19.000 0.264 0.000 0.831 2 E N 2.656 122.930 120.200 0.123 0.000 2.341 2 E HA 0.165 4.515 4.350 0.000 0.000 0.256 2 E C 0.641 177.316 176.600 0.125 0.000 1.125 2 E CA 0.423 56.893 56.400 0.117 0.000 0.939 2 E CB 0.053 29.797 29.700 0.074 0.000 0.991 2 E HN 0.676 nan 8.360 nan 0.000 0.458 3 I N 2.368 123.034 120.570 0.160 0.000 4.018 3 I HA 0.280 4.450 4.170 0.000 0.000 0.337 3 I C -0.515 175.720 176.117 0.197 0.000 1.327 3 I CA -0.464 60.928 61.300 0.153 0.000 1.100 3 I CB 0.266 38.361 38.000 0.158 0.000 1.025 3 I HN 0.297 nan 8.210 nan 0.000 0.396 4 Y N 1.834 122.156 120.300 0.037 0.000 2.399 4 Y HA 0.562 5.112 4.550 0.000 0.000 0.327 4 Y C -1.661 174.250 175.900 0.018 0.000 1.111 4 Y CA -0.999 57.112 58.100 0.019 0.000 1.047 4 Y CB 1.284 39.747 38.460 0.005 0.000 1.259 4 Y HN 0.111 nan 8.280 nan 0.000 0.434 5 N N 5.762 124.257 118.700 -0.343 0.000 2.599 5 N HA 0.330 5.070 4.740 0.000 0.000 0.283 5 N C -2.164 173.148 175.510 -0.330 0.000 1.160 5 N CA -0.451 52.478 53.050 -0.202 0.000 0.869 5 N CB 1.387 39.830 38.487 -0.073 0.000 1.448 5 N HN 0.778 nan 8.380 nan 0.000 0.535 6 K N 2.287 122.513 120.400 -0.290 0.000 2.583 6 K HA 0.184 4.504 4.320 0.000 0.000 0.260 6 K C -1.308 175.259 176.600 -0.054 0.000 0.931 6 K CA -0.371 55.769 56.287 -0.246 0.000 0.849 6 K CB 0.739 32.949 32.500 -0.484 0.000 1.347 6 K HN 0.374 nan 8.250 nan 0.000 0.425 7 D N 3.091 123.475 120.400 -0.027 0.000 2.692 7 D HA -0.226 4.414 4.640 0.000 0.000 0.233 7 D C 0.760 177.084 176.300 0.039 0.000 1.172 7 D CA 2.119 56.128 54.000 0.015 0.000 0.636 7 D CB -0.988 39.832 40.800 0.033 0.000 1.028 7 D HN 1.076 nan 8.370 nan 0.000 0.419 8 G N -0.038 108.780 108.800 0.030 0.000 2.377 8 G HA2 -0.413 3.547 3.960 0.000 0.000 0.250 8 G HA3 -0.413 3.547 3.960 0.000 0.000 0.250 8 G C 0.348 175.291 174.900 0.072 0.000 1.039 8 G CA 0.573 45.699 45.100 0.043 0.000 0.625 8 G HN 0.628 nan 8.290 nan 0.000 0.526 9 N N 1.291 120.055 118.700 0.107 0.000 2.514 9 N HA 0.513 5.253 4.740 0.000 0.000 0.277 9 N C -0.028 175.602 175.510 0.200 0.000 1.126 9 N CA 0.241 53.380 53.050 0.148 0.000 0.978 9 N CB 0.367 38.952 38.487 0.164 0.000 1.106 9 N HN 0.711 nan 8.380 nan 0.000 0.461 10 K N 1.902 122.406 120.400 0.174 0.000 2.422 10 K HA 0.613 4.933 4.320 0.000 0.000 0.251 10 K C -1.673 175.034 176.600 0.179 0.000 0.933 10 K CA -1.043 55.363 56.287 0.198 0.000 0.798 10 K CB 1.893 34.458 32.500 0.109 0.000 1.238 10 K HN 0.342 nan 8.250 nan 0.000 0.428 11 L N 1.853 123.202 121.223 0.210 0.000 2.406 11 L HA 0.402 4.742 4.340 0.000 0.000 0.272 11 L C -1.725 175.247 176.870 0.169 0.000 0.980 11 L CA -0.191 54.732 54.840 0.139 0.000 0.831 11 L CB 1.814 43.887 42.059 0.023 0.000 1.253 11 L HN 0.806 nan 8.230 nan 0.000 0.406 12 D N 4.670 125.179 120.400 0.181 0.000 2.349 12 D HA 0.314 4.954 4.640 0.000 0.000 0.232 12 D C -1.381 175.116 176.300 0.327 0.000 1.071 12 D CA -0.227 53.890 54.000 0.195 0.000 0.832 12 D CB 1.601 42.460 40.800 0.098 0.000 1.086 12 D HN 0.464 nan 8.370 nan 0.000 0.504 13 L N 6.464 127.896 121.223 0.349 0.000 2.280 13 L HA 0.487 4.827 4.340 0.000 0.000 0.287 13 L C -1.582 175.558 176.870 0.450 0.000 1.023 13 L CA -0.564 54.538 54.840 0.437 0.000 0.819 13 L CB 0.481 42.761 42.059 0.368 0.000 1.212 13 L HN 0.344 nan 8.230 nan 0.000 0.420 14 Y N 3.084 123.393 120.300 0.014 0.000 2.581 14 Y HA 1.015 5.565 4.550 0.000 0.000 0.345 14 Y C -0.227 175.224 175.900 -0.749 0.000 1.036 14 Y CA -0.930 56.867 58.100 -0.504 0.000 1.042 14 Y CB 1.458 39.735 38.460 -0.305 0.000 1.289 14 Y HN 0.778 nan 8.280 nan 0.000 0.471 15 G N 1.315 109.259 108.800 -1.427 0.000 2.342 15 G HA2 0.559 4.519 3.960 0.000 0.000 0.297 15 G HA3 0.559 4.519 3.960 0.000 0.000 0.297 15 G C -2.242 172.333 174.900 -0.541 0.000 1.313 15 G CA -0.975 43.618 45.100 -0.844 0.000 0.830 15 G HN 1.067 nan 8.290 nan 0.000 0.506 16 K N -1.690 118.605 120.400 -0.175 0.000 2.568 16 K HA 0.719 5.039 4.320 0.000 0.000 0.273 16 K C -1.751 174.828 176.600 -0.034 0.000 0.951 16 K CA -0.985 55.277 56.287 -0.042 0.000 0.854 16 K CB 2.248 34.680 32.500 -0.113 0.000 1.424 16 K HN 0.506 nan 8.250 nan 0.000 0.427 17 V N 1.436 121.376 119.914 0.043 0.000 2.357 17 V HA 0.281 4.401 4.120 0.000 0.000 0.284 17 V C -0.726 175.300 176.094 -0.114 0.000 1.018 17 V CA -0.466 61.804 62.300 -0.051 0.000 0.841 17 V CB 1.011 32.856 31.823 0.038 0.000 0.991 17 V HN 0.877 nan 8.190 nan 0.000 0.437 18 E N 3.788 123.796 120.200 -0.318 0.000 2.070 18 E HA 0.480 4.830 4.350 0.000 0.000 0.261 18 E C 0.569 177.073 176.600 -0.160 0.000 0.926 18 E CA -0.399 55.837 56.400 -0.274 0.000 0.760 18 E CB 0.947 30.317 29.700 -0.550 0.000 1.133 18 E HN 0.825 nan 8.360 nan 0.000 0.420 19 G N 4.749 113.508 108.800 -0.068 0.000 2.605 19 G HA2 0.293 4.253 3.960 0.000 0.000 0.301 19 G HA3 0.293 4.253 3.960 0.000 0.000 0.301 19 G C -0.768 174.115 174.900 -0.028 0.000 0.881 19 G CA -0.213 44.866 45.100 -0.036 0.000 1.553 19 G HN 0.369 nan 8.290 nan 0.000 0.483 20 L N 2.185 123.410 121.223 0.004 0.000 2.346 20 L HA 0.721 5.062 4.340 0.000 0.000 0.274 20 L C -0.819 176.077 176.870 0.043 0.000 1.007 20 L CA -1.414 53.444 54.840 0.030 0.000 0.818 20 L CB 2.187 44.315 42.059 0.115 0.000 1.284 20 L HN 0.577 nan 8.230 nan 0.000 0.424 21 H N 2.820 121.843 119.070 -0.079 0.000 2.934 21 H HA 0.463 5.019 4.556 0.000 0.000 0.340 21 H C -1.604 173.593 175.328 -0.217 0.000 1.008 21 H CA -0.450 55.480 56.048 -0.197 0.000 1.317 21 H CB 0.869 30.432 29.762 -0.332 0.000 1.670 21 H HN 0.477 nan 8.280 nan 0.000 0.516 22 Y N 4.206 124.181 120.300 -0.543 0.000 2.304 22 Y HA 0.256 4.806 4.550 0.000 0.000 0.328 22 Y C -0.626 175.016 175.900 -0.430 0.000 1.123 22 Y CA -0.451 57.456 58.100 -0.322 0.000 1.218 22 Y CB 0.294 38.660 38.460 -0.156 0.000 1.207 22 Y HN 0.480 nan 8.280 nan 0.000 0.495 23 F N 1.143 121.204 119.950 0.185 0.000 2.495 23 F HA 0.624 5.151 4.527 0.000 0.000 0.327 23 F C 0.194 175.999 175.800 0.008 0.000 1.103 23 F CA -0.711 57.358 58.000 0.114 0.000 0.949 23 F CB 2.118 41.164 39.000 0.078 0.000 1.142 23 F HN 0.307 nan 8.300 nan 0.000 0.457 24 S N 1.057 116.879 115.700 0.203 0.000 2.578 24 S HA 0.262 4.732 4.470 0.000 0.000 0.272 24 S C -0.266 174.374 174.600 0.067 0.000 1.145 24 S CA -0.632 57.613 58.200 0.075 0.000 0.835 24 S CB 1.226 64.454 63.200 0.047 0.000 1.104 24 S HN 0.557 nan 8.310 nan 0.000 0.458 25 D N 1.426 121.844 120.400 0.029 0.000 2.183 25 D HA 0.056 4.696 4.640 0.000 0.000 0.203 25 D C 0.573 176.888 176.300 0.024 0.000 0.969 25 D CA 0.863 54.879 54.000 0.026 0.000 0.842 25 D CB -0.086 40.722 40.800 0.014 0.000 0.957 25 D HN 0.446 nan 8.370 nan 0.000 0.484 26 N N 1.467 120.176 118.700 0.015 0.000 2.452 26 N HA -0.065 4.675 4.740 0.000 0.000 0.266 26 N C 0.282 175.807 175.510 0.025 0.000 1.209 26 N CA 0.196 53.252 53.050 0.011 0.000 0.929 26 N CB 0.859 39.344 38.487 -0.002 0.000 1.063 26 N HN -0.019 nan 8.380 nan 0.000 0.472 27 D N 1.226 121.637 120.400 0.018 0.000 2.183 27 D HA -0.142 4.498 4.640 0.000 0.000 0.203 27 D C 1.574 177.878 176.300 0.007 0.000 0.969 27 D CA 1.106 55.117 54.000 0.018 0.000 0.842 27 D CB 0.060 40.868 40.800 0.013 0.000 0.957 27 D HN 0.676 nan 8.370 nan 0.000 0.484 28 S N 0.109 115.808 115.700 -0.001 0.000 2.453 28 S HA -0.047 4.423 4.470 0.000 0.000 0.231 28 S C 1.314 175.910 174.600 -0.006 0.000 1.005 28 S CA 0.589 58.781 58.200 -0.014 0.000 0.949 28 S CB 0.097 63.283 63.200 -0.023 0.000 0.774 28 S HN -0.047 nan 8.310 nan 0.000 0.510 29 K N 1.952 122.370 120.400 0.030 0.000 2.981 29 K HA 0.357 4.677 4.320 0.000 0.000 0.213 29 K C -0.930 175.760 176.600 0.151 0.000 1.154 29 K CA -0.009 56.342 56.287 0.106 0.000 1.111 29 K CB 0.119 32.693 32.500 0.122 0.000 0.975 29 K HN 0.409 nan 8.250 nan 0.000 0.462 30 D N -0.157 120.275 120.400 0.054 0.000 2.964 30 D HA 0.522 5.162 4.640 0.000 0.000 0.234 30 D C -0.155 176.090 176.300 -0.091 0.000 1.223 30 D CA 0.056 54.073 54.000 0.029 0.000 0.889 30 D CB 2.077 42.919 40.800 0.070 0.000 1.609 30 D HN 0.335 nan 8.370 nan 0.000 0.523 31 G N 2.726 111.352 108.800 -0.290 0.000 2.325 31 G HA2 0.040 4.000 3.960 0.000 0.000 0.285 31 G HA3 0.040 4.000 3.960 0.000 0.000 0.285 31 G C -1.190 173.266 174.900 -0.739 0.000 1.303 31 G CA -0.719 44.126 45.100 -0.426 0.000 0.970 31 G HN 0.492 nan 8.290 nan 0.000 0.490 32 D N 0.409 120.564 120.400 -0.408 0.000 2.417 32 D HA 0.423 5.063 4.640 0.000 0.000 0.250 32 D C 0.667 176.825 176.300 -0.237 0.000 1.166 32 D CA 0.154 54.003 54.000 -0.251 0.000 0.881 32 D CB 0.735 41.499 40.800 -0.061 0.000 1.164 32 D HN 0.328 nan 8.370 nan 0.000 0.467 33 K N 2.757 123.022 120.400 -0.225 0.000 2.758 33 K HA 0.132 4.452 4.320 0.000 0.000 0.208 33 K C -0.199 176.391 176.600 -0.018 0.000 1.091 33 K CA -0.376 55.781 56.287 -0.216 0.000 1.059 33 K CB 0.435 32.649 32.500 -0.477 0.000 0.801 33 K HN 0.364 nan 8.250 nan 0.000 0.470 34 T N 2.382 116.938 114.554 0.004 0.000 2.902 34 T HA 0.130 4.480 4.350 0.000 0.000 0.301 34 T C -0.220 174.548 174.700 0.113 0.000 1.012 34 T CA 0.557 62.683 62.100 0.044 0.000 1.151 34 T CB -0.119 68.751 68.868 0.002 0.000 0.946 34 T HN 0.282 nan 8.240 nan 0.000 0.542 35 Y N 1.583 121.847 120.300 -0.059 0.000 2.689 35 Y HA 0.826 5.376 4.550 0.000 0.000 0.333 35 Y C -1.065 174.789 175.900 -0.076 0.000 1.190 35 Y CA -1.862 56.187 58.100 -0.085 0.000 1.063 35 Y CB 1.596 39.988 38.460 -0.113 0.000 1.294 35 Y HN 0.472 nan 8.280 nan 0.000 0.466 36 M N 2.471 122.008 119.600 -0.106 0.000 2.470 36 M HA 0.572 5.052 4.480 0.000 0.000 0.285 36 M C -2.263 173.966 176.300 -0.118 0.000 1.213 36 M CA -0.433 54.757 55.300 -0.184 0.000 0.901 36 M CB 2.739 35.287 32.600 -0.086 0.000 1.718 36 M HN 1.056 nan 8.290 nan 0.000 0.469 37 R N 2.523 122.925 120.500 -0.162 0.000 2.854 37 R HA 0.885 5.225 4.340 0.000 0.000 0.271 37 R C -1.622 174.514 176.300 -0.273 0.000 0.994 37 R CA -1.038 54.923 56.100 -0.231 0.000 0.945 37 R CB 2.791 32.961 30.300 -0.216 0.000 1.194 37 R HN 0.725 nan 8.270 nan 0.000 0.476 38 L N -0.176 120.807 121.223 -0.399 0.000 2.526 38 L HA 0.707 5.047 4.340 0.000 0.000 0.263 38 L C -1.192 175.246 176.870 -0.720 0.000 0.943 38 L CA -0.005 54.595 54.840 -0.399 0.000 0.859 38 L CB 2.350 44.346 42.059 -0.104 0.000 1.313 38 L HN 0.798 nan 8.230 nan 0.000 0.406 39 G N 2.649 110.942 108.800 -0.844 0.000 2.687 39 G HA2 0.711 4.671 3.960 0.000 0.000 0.291 39 G HA3 0.711 4.671 3.960 0.000 0.000 0.291 39 G C -1.911 172.920 174.900 -0.115 0.000 1.420 39 G CA -0.461 44.168 45.100 -0.785 0.000 0.796 39 G HN 0.806 nan 8.290 nan 0.000 0.485 40 F N -1.134 119.029 119.950 0.353 0.000 2.581 40 F HA 0.791 5.318 4.527 0.000 0.000 0.311 40 F C -0.588 175.428 175.800 0.359 0.000 1.113 40 F CA -1.353 56.909 58.000 0.436 0.000 0.935 40 F CB 1.963 41.131 39.000 0.280 0.000 1.232 40 F HN 0.250 nan 8.300 nan 0.000 0.445 41 K N 2.258 122.925 120.400 0.444 0.000 2.183 41 K HA 0.695 5.016 4.320 0.000 0.000 0.274 41 K C -0.040 176.734 176.600 0.290 0.000 1.009 41 K CA -0.702 55.723 56.287 0.229 0.000 0.888 41 K CB 1.954 34.451 32.500 -0.005 0.000 1.078 41 K HN 0.965 nan 8.250 nan 0.000 0.459 42 G N 1.439 110.415 108.800 0.292 0.000 2.511 42 G HA2 0.556 4.516 3.960 0.000 0.000 0.318 42 G HA3 0.556 4.516 3.960 0.000 0.000 0.318 42 G C -1.400 173.619 174.900 0.198 0.000 1.210 42 G CA -0.322 44.905 45.100 0.211 0.000 0.969 42 G HN 0.588 nan 8.290 nan 0.000 0.484 43 E N -1.064 119.230 120.200 0.157 0.000 2.422 43 E HA 0.485 4.835 4.350 0.000 0.000 0.289 43 E C -1.819 174.856 176.600 0.125 0.000 0.985 43 E CA -0.620 55.879 56.400 0.165 0.000 0.812 43 E CB 2.258 32.040 29.700 0.136 0.000 1.226 43 E HN 0.537 nan 8.360 nan 0.000 0.419 44 T N 2.693 117.320 114.554 0.121 0.000 2.921 44 T HA 0.268 4.618 4.350 0.000 0.000 0.297 44 T C -1.343 173.408 174.700 0.085 0.000 1.013 44 T CA -0.687 61.468 62.100 0.091 0.000 0.990 44 T CB 1.383 70.294 68.868 0.071 0.000 1.023 44 T HN 0.318 nan 8.240 nan 0.000 0.447 45 Q N 3.524 123.365 119.800 0.068 0.000 2.296 45 Q HA 0.277 4.617 4.340 0.000 0.000 0.262 45 Q C 0.984 177.016 176.000 0.053 0.000 0.981 45 Q CA -0.010 55.826 55.803 0.055 0.000 0.905 45 Q CB 1.565 30.326 28.738 0.039 0.000 1.186 45 Q HN 0.616 nan 8.270 nan 0.000 0.399 46 V N 1.361 121.309 119.914 0.057 0.000 2.690 46 V HA 0.076 4.196 4.120 0.000 0.000 0.240 46 V C 1.014 177.140 176.094 0.052 0.000 1.078 46 V CA 1.475 63.809 62.300 0.058 0.000 1.102 46 V CB 0.243 32.111 31.823 0.075 0.000 0.800 46 V HN 0.881 nan 8.190 nan 0.000 0.479 47 T N -4.089 110.492 114.554 0.045 0.000 2.681 47 T HA 0.300 4.650 4.350 0.000 0.000 0.296 47 T C 0.225 174.921 174.700 -0.006 0.000 1.157 47 T CA -0.140 61.978 62.100 0.030 0.000 1.025 47 T CB 1.550 70.451 68.868 0.055 0.000 1.441 47 T HN -0.033 nan 8.240 nan 0.000 0.504 48 D N 0.356 120.744 120.400 -0.020 0.000 2.133 48 D HA -0.136 4.504 4.640 0.000 0.000 0.192 48 D C 2.041 178.267 176.300 -0.124 0.000 1.001 48 D CA 1.807 55.775 54.000 -0.054 0.000 0.844 48 D CB 0.051 40.822 40.800 -0.048 0.000 0.944 48 D HN 0.495 nan 8.370 nan 0.000 0.447 49 Q N -0.737 118.934 119.800 -0.214 0.000 2.274 49 Q HA 0.102 4.442 4.340 0.000 0.000 0.198 49 Q C 0.848 176.595 176.000 -0.421 0.000 0.955 49 Q CA -0.126 55.359 55.803 -0.530 0.000 0.859 49 Q CB -0.272 27.817 28.738 -1.081 0.000 0.956 49 Q HN 0.239 nan 8.270 nan 0.000 0.516 50 L N 1.770 122.899 121.223 -0.155 0.000 2.331 50 L HA 0.263 4.603 4.340 0.000 0.000 0.278 50 L C -0.771 176.140 176.870 0.069 0.000 1.106 50 L CA 0.709 55.597 54.840 0.080 0.000 0.824 50 L CB 1.315 43.519 42.059 0.241 0.000 1.142 50 L HN -0.063 nan 8.230 nan 0.000 0.443 51 T N 3.973 118.594 114.554 0.111 0.000 2.921 51 T HA 0.699 5.049 4.350 0.000 0.000 0.297 51 T C -0.250 174.554 174.700 0.174 0.000 1.013 51 T CA -0.392 61.784 62.100 0.127 0.000 0.990 51 T CB 1.529 70.474 68.868 0.128 0.000 1.023 51 T HN 0.842 nan 8.240 nan 0.000 0.447 52 G N 1.939 110.820 108.800 0.135 0.000 2.420 52 G HA2 0.734 4.694 3.960 0.000 0.000 0.331 52 G HA3 0.734 4.694 3.960 0.000 0.000 0.331 52 G C -1.521 173.462 174.900 0.137 0.000 1.168 52 G CA -0.738 44.398 45.100 0.059 0.000 0.936 52 G HN 0.714 nan 8.290 nan 0.000 0.479 53 Y N -0.982 119.382 120.300 0.107 0.000 2.562 53 Y HA 0.818 5.369 4.550 0.000 0.000 0.345 53 Y C 0.097 176.072 175.900 0.124 0.000 1.045 53 Y CA -1.431 56.738 58.100 0.115 0.000 1.028 53 Y CB 1.408 39.948 38.460 0.134 0.000 1.297 53 Y HN 0.809 nan 8.280 nan 0.000 0.463 54 G N 0.697 109.683 108.800 0.310 0.000 2.569 54 G HA2 0.599 4.559 3.960 0.000 0.000 0.300 54 G HA3 0.599 4.559 3.960 0.000 0.000 0.300 54 G C -2.102 172.891 174.900 0.154 0.000 1.269 54 G CA -1.086 44.147 45.100 0.222 0.000 0.959 54 G HN 0.876 nan 8.290 nan 0.000 0.478 55 Q N -0.819 118.890 119.800 -0.152 0.000 2.403 55 Q HA 0.453 4.793 4.340 0.000 0.000 0.267 55 Q C -2.434 173.316 176.000 -0.417 0.000 0.991 55 Q CA -0.805 54.801 55.803 -0.328 0.000 0.906 55 Q CB 2.498 30.866 28.738 -0.616 0.000 1.422 55 Q HN 0.643 nan 8.270 nan 0.000 0.400 56 W N 2.694 123.577 121.300 -0.696 0.000 3.033 56 W HA 0.688 5.348 4.660 0.000 0.000 0.336 56 W C -1.722 174.528 176.519 -0.448 0.000 1.173 56 W CA -0.408 56.523 57.345 -0.689 0.000 1.185 56 W CB 1.878 30.625 29.460 -1.189 0.000 1.425 56 W HN 0.721 nan 8.180 nan 0.000 0.536 57 E N 4.234 123.747 120.200 -1.145 0.000 2.406 57 E HA 0.210 4.560 4.350 0.000 0.000 0.297 57 E C -2.327 173.608 176.600 -1.108 0.000 0.917 57 E CA -0.609 55.149 56.400 -1.069 0.000 0.795 57 E CB 1.238 30.656 29.700 -0.470 0.000 1.285 57 E HN 0.397 nan 8.360 nan 0.000 0.400 58 Y N 2.310 121.782 120.300 -1.379 0.000 2.496 58 Y HA 0.449 4.999 4.550 0.000 0.000 0.331 58 Y C -0.784 174.682 175.900 -0.723 0.000 1.140 58 Y CA -0.448 57.097 58.100 -0.926 0.000 1.166 58 Y CB 1.982 39.983 38.460 -0.765 0.000 1.249 58 Y HN 0.588 nan 8.280 nan 0.000 0.479 59 Q N 4.526 123.648 119.800 -1.130 0.000 2.337 59 Q HA 0.638 4.978 4.340 0.000 0.000 0.270 59 Q C -2.001 173.375 176.000 -1.039 0.000 1.043 59 Q CA -0.556 54.635 55.803 -1.020 0.000 0.794 59 Q CB 1.349 29.287 28.738 -1.334 0.000 1.281 59 Q HN 0.726 nan 8.270 nan 0.000 0.446 60 I N 3.637 123.911 120.570 -0.493 0.000 2.439 60 I HA 0.244 4.415 4.170 0.000 0.000 0.285 60 I C -0.433 175.606 176.117 -0.130 0.000 1.021 60 I CA -1.078 60.063 61.300 -0.265 0.000 1.091 60 I CB 1.861 39.831 38.000 -0.051 0.000 1.242 60 I HN 0.512 nan 8.210 nan 0.000 0.439 61 Q N 4.019 123.769 119.800 -0.083 0.000 2.337 61 Q HA 0.198 4.538 4.340 0.000 0.000 0.270 61 Q C 0.827 176.837 176.000 0.017 0.000 1.002 61 Q CA 0.113 55.922 55.803 0.011 0.000 0.888 61 Q CB 1.367 30.131 28.738 0.044 0.000 1.222 61 Q HN 0.927 nan 8.270 nan 0.000 0.400 62 G N 1.778 110.595 108.800 0.028 0.000 3.899 62 G HA2 -0.014 3.946 3.960 0.000 0.000 0.293 62 G HA3 -0.014 3.946 3.960 0.000 0.000 0.293 62 G C 0.394 175.297 174.900 0.006 0.000 1.054 62 G CA -0.346 44.760 45.100 0.011 0.000 0.846 62 G HN 0.583 nan 8.290 nan 0.000 0.525 63 N N -0.410 118.292 118.700 0.003 0.000 2.205 63 N HA 0.113 4.853 4.740 0.000 0.000 0.201 63 N C 0.091 175.594 175.510 -0.012 0.000 1.128 63 N CA -0.231 52.811 53.050 -0.014 0.000 0.867 63 N CB 0.617 39.079 38.487 -0.041 0.000 0.996 63 N HN 0.325 nan 8.380 nan 0.000 0.503 64 E N 0.774 120.973 120.200 -0.001 0.000 2.244 64 E HA 0.462 4.812 4.350 0.000 0.000 0.266 64 E C -2.329 174.274 176.600 0.005 0.000 0.914 64 E CA -1.939 54.462 56.400 0.001 0.000 0.794 64 E CB 1.983 31.688 29.700 0.008 0.000 1.210 64 E HN 0.157 nan 8.360 nan 0.000 0.414 65 P HA 0.146 nan 4.420 nan 0.000 0.282 65 P C -0.098 177.207 177.300 0.009 0.000 1.287 65 P CA -0.277 62.827 63.100 0.006 0.000 0.792 65 P CB 0.818 32.521 31.700 0.004 0.000 1.163 66 E N -0.400 119.805 120.200 0.008 0.000 2.265 66 E HA -0.116 4.234 4.350 0.000 0.000 0.196 66 E C 1.707 178.314 176.600 0.012 0.000 0.996 66 E CA 1.397 57.803 56.400 0.010 0.000 0.832 66 E CB 0.025 29.730 29.700 0.007 0.000 0.756 66 E HN 0.483 nan 8.360 nan 0.000 0.491 67 S N 1.146 116.852 115.700 0.011 0.000 2.315 67 S HA -0.132 4.338 4.470 0.000 0.000 0.196 67 S C 0.905 175.515 174.600 0.017 0.000 1.045 67 S CA 0.335 58.542 58.200 0.012 0.000 1.055 67 S CB -0.461 62.745 63.200 0.009 0.000 0.963 67 S HN 0.131 nan 8.310 nan 0.000 0.439 68 D N 1.850 122.259 120.400 0.016 0.000 2.389 68 D HA 0.235 4.875 4.640 0.000 0.000 0.247 68 D C -0.702 175.614 176.300 0.026 0.000 1.128 68 D CA 0.005 54.017 54.000 0.021 0.000 0.884 68 D CB 0.107 40.916 40.800 0.015 0.000 1.194 68 D HN 0.391 nan 8.370 nan 0.000 0.441 69 N N 2.631 121.354 118.700 0.038 0.000 2.685 69 N HA 0.059 4.799 4.740 0.000 0.000 0.252 69 N C -1.282 174.268 175.510 0.067 0.000 1.261 69 N CA -0.410 52.667 53.050 0.045 0.000 0.768 69 N CB 0.822 39.334 38.487 0.042 0.000 1.304 69 N HN 0.459 nan 8.380 nan 0.000 0.536 70 S N 1.221 116.967 115.700 0.076 0.000 2.562 70 S HA 0.549 5.019 4.470 0.000 0.000 0.281 70 S C 0.249 174.946 174.600 0.162 0.000 1.333 70 S CA -0.280 57.995 58.200 0.126 0.000 1.052 70 S CB 1.012 64.284 63.200 0.121 0.000 0.884 70 S HN 0.557 nan 8.310 nan 0.000 0.506 71 S N 1.160 116.984 115.700 0.206 0.000 2.565 71 S HA 0.742 5.213 4.470 0.000 0.000 0.274 71 S C -1.347 173.207 174.600 -0.077 0.000 1.144 71 S CA -1.186 56.968 58.200 -0.077 0.000 0.849 71 S CB 0.092 63.244 63.200 -0.080 0.000 1.103 71 S HN 1.568 nan 8.310 nan 0.000 0.455 72 W N -0.555 120.222 121.300 -0.872 0.000 3.146 72 W HA 0.707 5.367 4.660 0.000 0.000 0.319 72 W C -1.309 174.707 176.519 -0.839 0.000 1.258 72 W CA -0.918 56.023 57.345 -0.673 0.000 1.189 72 W CB 0.328 29.582 29.460 -0.343 0.000 1.412 72 W HN 0.589 nan 8.180 nan 0.000 0.567 73 T N 2.574 117.135 114.554 0.013 0.000 2.901 73 T HA 0.217 4.567 4.350 0.000 0.000 0.301 73 T C 0.831 175.507 174.700 -0.040 0.000 1.012 73 T CA -0.117 62.039 62.100 0.092 0.000 1.135 73 T CB 1.261 70.307 68.868 0.297 0.000 0.936 73 T HN 0.534 nan 8.240 nan 0.000 0.539 74 R N 1.329 121.681 120.500 -0.248 0.000 2.102 74 R HA 0.300 4.640 4.340 0.000 0.000 0.208 74 R C 0.459 176.573 176.300 -0.310 0.000 1.131 74 R CA 0.267 56.144 56.100 -0.371 0.000 1.054 74 R CB 0.418 30.454 30.300 -0.440 0.000 0.954 74 R HN 0.580 nan 8.270 nan 0.000 0.465 75 V N -2.440 117.370 119.914 -0.174 0.000 2.841 75 V HA 0.889 5.009 4.120 0.000 0.000 0.310 75 V C -1.561 174.539 176.094 0.009 0.000 1.090 75 V CA -1.041 61.265 62.300 0.010 0.000 0.930 75 V CB 1.912 33.826 31.823 0.151 0.000 1.014 75 V HN 0.122 nan 8.190 nan 0.000 0.425 76 A N 5.330 128.224 122.820 0.124 0.000 2.547 76 A HA 0.912 5.232 4.320 0.000 0.000 0.279 76 A C -1.093 176.579 177.584 0.146 0.000 1.088 76 A CA -0.363 51.733 52.037 0.098 0.000 0.796 76 A CB 0.724 19.844 19.000 0.201 0.000 1.308 76 A HN 2.140 nan 8.150 nan 0.000 0.415 77 F N -0.053 119.950 119.950 0.089 0.000 2.654 77 F HA 0.913 5.440 4.527 0.000 0.000 0.308 77 F C -0.304 175.553 175.800 0.095 0.000 1.108 77 F CA -0.924 57.110 58.000 0.057 0.000 0.957 77 F CB 1.119 40.151 39.000 0.053 0.000 1.309 77 F HN 0.800 nan 8.300 nan 0.000 0.446 78 A N 0.987 123.969 122.820 0.271 0.000 2.380 78 A HA 1.052 5.372 4.320 0.000 0.000 0.315 78 A C -0.303 177.249 177.584 -0.054 0.000 1.101 78 A CA -0.479 51.620 52.037 0.104 0.000 0.771 78 A CB 1.350 20.374 19.000 0.040 0.000 1.287 78 A HN 2.142 nan 8.150 nan 0.000 0.436 79 G N -0.566 107.975 108.800 -0.431 0.000 2.368 79 G HA2 0.525 4.485 3.960 0.000 0.000 0.293 79 G HA3 0.525 4.485 3.960 0.000 0.000 0.293 79 G C -1.524 172.825 174.900 -0.917 0.000 1.467 79 G CA -0.749 43.962 45.100 -0.648 0.000 0.804 79 G HN 0.775 nan 8.290 nan 0.000 0.535 80 L N -0.226 120.791 121.223 -0.344 0.000 2.332 80 L HA 0.854 5.194 4.340 0.000 0.000 0.269 80 L C 0.063 177.053 176.870 0.200 0.000 1.016 80 L CA -1.040 53.762 54.840 -0.063 0.000 0.809 80 L CB 2.245 44.353 42.059 0.081 0.000 1.280 80 L HN 0.588 nan 8.230 nan 0.000 0.447 81 K N 1.189 121.757 120.400 0.281 0.000 2.588 81 K HA 0.396 4.716 4.320 0.000 0.000 0.250 81 K C -2.074 174.694 176.600 0.281 0.000 0.972 81 K CA -0.449 56.031 56.287 0.321 0.000 0.821 81 K CB 1.740 34.452 32.500 0.354 0.000 1.249 81 K HN 0.400 nan 8.250 nan 0.000 0.442 82 F N 3.155 123.188 119.950 0.137 0.000 2.458 82 F HA 0.317 4.844 4.527 0.000 0.000 0.336 82 F C 0.160 176.017 175.800 0.095 0.000 1.114 82 F CA -0.457 57.607 58.000 0.108 0.000 0.987 82 F CB 1.757 40.819 39.000 0.104 0.000 1.130 82 F HN 0.585 nan 8.300 nan 0.000 0.458 83 Q N 4.254 123.819 119.800 -0.392 0.000 2.283 83 Q HA 0.040 4.380 4.340 0.000 0.000 0.301 83 Q C 0.140 176.170 176.000 0.050 0.000 1.063 83 Q CA 1.228 56.917 55.803 -0.191 0.000 0.952 83 Q CB 0.134 28.683 28.738 -0.315 0.000 1.166 83 Q HN 0.754 nan 8.270 nan 0.000 0.381 84 D N 1.544 122.004 120.400 0.100 0.000 3.070 84 D HA -0.202 4.438 4.640 0.000 0.000 0.220 84 D C 0.089 176.582 176.300 0.321 0.000 1.176 84 D CA 1.098 55.204 54.000 0.177 0.000 0.924 84 D CB -1.270 39.626 40.800 0.159 0.000 1.124 84 D HN 0.328 nan 8.370 nan 0.000 0.411 85 V N -1.696 118.432 119.914 0.357 0.000 2.950 85 V HA 0.626 4.746 4.120 0.000 0.000 0.231 85 V C 1.438 177.711 176.094 0.299 0.000 1.205 85 V CA 1.300 63.847 62.300 0.413 0.000 1.239 85 V CB 1.046 33.106 31.823 0.394 0.000 1.050 85 V HN 0.508 nan 8.190 nan 0.000 0.498 86 G N 0.060 109.002 108.800 0.237 0.000 2.368 86 G HA2 0.431 4.391 3.960 0.000 0.000 0.269 86 G HA3 0.431 4.391 3.960 0.000 0.000 0.269 86 G C -1.096 173.937 174.900 0.221 0.000 1.291 86 G CA 0.252 45.442 45.100 0.150 0.000 0.903 86 G HN 0.979 nan 8.290 nan 0.000 0.483 87 S N -1.444 114.397 115.700 0.235 0.000 2.537 87 S HA 0.785 5.255 4.470 0.000 0.000 0.270 87 S C -1.653 173.126 174.600 0.298 0.000 1.142 87 S CA -0.612 57.757 58.200 0.280 0.000 0.870 87 S CB 2.306 65.653 63.200 0.245 0.000 1.112 87 S HN 2.068 nan 8.310 nan 0.000 0.466 88 F N 2.452 122.450 119.950 0.081 0.000 2.585 88 F HA 0.613 5.140 4.527 0.000 0.000 0.319 88 F C -2.027 173.780 175.800 0.011 0.000 1.165 88 F CA -0.873 57.078 58.000 -0.081 0.000 0.949 88 F CB 1.659 40.482 39.000 -0.295 0.000 1.218 88 F HN 0.776 nan 8.300 nan 0.000 0.453 89 D N 5.045 125.092 120.400 -0.589 0.000 2.686 89 D HA 0.189 4.829 4.640 0.000 0.000 0.249 89 D C -1.813 174.253 176.300 -0.391 0.000 1.260 89 D CA -0.276 53.456 54.000 -0.447 0.000 0.910 89 D CB 1.751 42.541 40.800 -0.017 0.000 1.323 89 D HN 0.498 nan 8.370 nan 0.000 0.561 90 Y N 1.691 121.716 120.300 -0.459 0.000 2.330 90 Y HA 0.560 5.110 4.550 0.000 0.000 0.336 90 Y C 0.364 176.287 175.900 0.039 0.000 1.036 90 Y CA 0.683 58.678 58.100 -0.175 0.000 1.125 90 Y CB 1.332 39.704 38.460 -0.147 0.000 1.194 90 Y HN 0.837 nan 8.280 nan 0.000 0.469 91 G N 4.664 113.079 108.800 -0.642 0.000 2.362 91 G HA2 0.042 4.002 3.960 0.000 0.000 0.288 91 G HA3 0.042 4.002 3.960 0.000 0.000 0.288 91 G C -1.673 173.127 174.900 -0.167 0.000 1.305 91 G CA -1.341 43.523 45.100 -0.395 0.000 0.910 91 G HN 0.776 nan 8.290 nan 0.000 0.518 92 R N 0.724 121.200 120.500 -0.039 0.000 2.404 92 R HA 0.419 4.759 4.340 0.000 0.000 0.315 92 R C -0.078 176.362 176.300 0.234 0.000 1.032 92 R CA 0.294 56.416 56.100 0.037 0.000 0.992 92 R CB 0.004 30.315 30.300 0.018 0.000 0.959 92 R HN 0.605 nan 8.270 nan 0.000 0.428 93 N N 2.495 121.379 118.700 0.306 0.000 3.418 93 N HA 0.218 4.958 4.740 0.000 0.000 0.316 93 N C -1.760 173.837 175.510 0.145 0.000 1.601 93 N CA -0.710 52.486 53.050 0.244 0.000 0.805 93 N CB 0.592 39.093 38.487 0.022 0.000 1.873 93 N HN 0.342 nan 8.380 nan 0.000 0.615 94 Y N 0.415 120.717 120.300 0.004 0.000 2.304 94 Y HA 0.444 4.994 4.550 0.000 0.000 0.328 94 Y C 1.480 176.994 175.900 -0.642 0.000 1.123 94 Y CA -0.190 57.783 58.100 -0.211 0.000 1.218 94 Y CB 0.903 39.257 38.460 -0.176 0.000 1.207 94 Y HN 0.490 nan 8.280 nan 0.000 0.495 95 G N 1.237 109.676 108.800 -0.601 0.000 2.614 95 G HA2 0.113 4.073 3.960 0.000 0.000 0.239 95 G HA3 0.113 4.073 3.960 0.000 0.000 0.239 95 G C 0.909 175.566 174.900 -0.404 0.000 1.240 95 G CA -0.398 44.165 45.100 -0.895 0.000 0.842 95 G HN 0.691 nan 8.290 nan 0.000 0.584 96 V N 2.087 121.796 119.914 -0.342 0.000 2.626 96 V HA -0.134 3.986 4.120 0.000 0.000 0.252 96 V C 2.816 178.827 176.094 -0.139 0.000 1.067 96 V CA 1.799 63.989 62.300 -0.184 0.000 1.081 96 V CB -0.322 31.435 31.823 -0.110 0.000 0.686 96 V HN 0.490 nan 8.190 nan 0.000 0.468 97 V N -0.281 119.555 119.914 -0.130 0.000 2.324 97 V HA -0.302 3.818 4.120 0.000 0.000 0.250 97 V C 2.240 178.233 176.094 -0.169 0.000 1.060 97 V CA 2.755 64.974 62.300 -0.134 0.000 1.042 97 V CB -0.851 30.909 31.823 -0.105 0.000 0.650 97 V HN 0.766 nan 8.190 nan 0.000 0.450 98 Y N 1.545 121.649 120.300 -0.326 0.000 2.228 98 Y HA -0.314 4.236 4.550 0.000 0.000 0.285 98 Y C 2.153 177.823 175.900 -0.382 0.000 1.178 98 Y CA 1.792 59.653 58.100 -0.398 0.000 1.202 98 Y CB -0.760 37.473 38.460 -0.378 0.000 0.974 98 Y HN 0.463 nan 8.280 nan 0.000 0.527 99 D N -0.917 119.308 120.400 -0.293 0.000 2.191 99 D HA -0.238 4.402 4.640 0.000 0.000 0.190 99 D C 2.240 178.151 176.300 -0.649 0.000 1.007 99 D CA 2.223 56.014 54.000 -0.348 0.000 0.865 99 D CB -0.451 40.224 40.800 -0.209 0.000 0.929 99 D HN 0.296 nan 8.370 nan 0.000 0.447 100 V N 0.011 119.510 119.914 -0.692 0.000 2.403 100 V HA -0.119 4.001 4.120 0.000 0.000 0.239 100 V C 2.566 178.137 176.094 -0.872 0.000 1.041 100 V CA 1.743 63.411 62.300 -1.053 0.000 1.051 100 V CB -0.987 30.459 31.823 -0.627 0.000 0.704 100 V HN 0.332 nan 8.190 nan 0.000 0.472 101 T N -0.033 114.228 114.554 -0.488 0.000 2.897 101 T HA -0.190 4.160 4.350 0.000 0.000 0.271 101 T C 1.859 176.410 174.700 -0.248 0.000 1.084 101 T CA 1.634 63.584 62.100 -0.250 0.000 1.123 101 T CB -0.664 68.123 68.868 -0.135 0.000 0.865 101 T HN 0.587 nan 8.240 nan 0.000 0.496 102 S N -0.121 115.188 115.700 -0.653 0.000 2.474 102 S HA -0.078 4.392 4.470 0.000 0.000 0.235 102 S C 1.515 176.032 174.600 -0.138 0.000 0.997 102 S CA 0.229 57.965 58.200 -0.772 0.000 0.949 102 S CB -0.909 61.353 63.200 -1.563 0.000 0.766 102 S HN 0.659 nan 8.310 nan 0.000 0.517 103 W N 3.135 124.321 121.300 -0.191 0.000 2.468 103 W HA 0.084 4.744 4.660 0.000 0.000 0.262 103 W C 2.309 178.871 176.519 0.073 0.000 1.241 103 W CA 1.098 58.435 57.345 -0.014 0.000 1.232 103 W CB -1.557 27.901 29.460 -0.003 0.000 1.124 103 W HN 0.611 nan 8.180 nan 0.000 0.597 104 T N -4.093 110.586 114.554 0.208 0.000 3.069 104 T HA 0.020 4.370 4.350 0.000 0.000 0.252 104 T C 0.630 175.387 174.700 0.094 0.000 1.053 104 T CA 0.080 62.257 62.100 0.128 0.000 0.964 104 T CB 0.069 68.952 68.868 0.025 0.000 1.005 104 T HN -0.200 nan 8.240 nan 0.000 0.532 105 D N 2.529 122.989 120.400 0.100 0.000 3.057 105 D HA 0.156 4.796 4.640 0.000 0.000 0.246 105 D C 1.168 177.477 176.300 0.015 0.000 1.238 105 D CA -0.183 53.878 54.000 0.102 0.000 0.949 105 D CB 0.424 41.353 40.800 0.214 0.000 1.086 105 D HN 0.410 nan 8.370 nan 0.000 0.487 106 V N -1.094 118.799 119.914 -0.034 0.000 3.380 106 V HA 0.360 4.480 4.120 0.000 0.000 0.307 106 V C 0.548 176.514 176.094 -0.214 0.000 1.434 106 V CA -0.369 61.849 62.300 -0.136 0.000 1.075 106 V CB -0.472 31.246 31.823 -0.175 0.000 0.954 106 V HN 0.010 nan 8.190 nan 0.000 0.444 107 L N 1.362 122.449 121.223 -0.227 0.000 2.421 107 L HA 0.468 4.808 4.340 0.000 0.000 0.263 107 L C -0.780 175.846 176.870 -0.406 0.000 1.122 107 L CA -1.624 52.945 54.840 -0.452 0.000 0.804 107 L CB 0.972 42.828 42.059 -0.338 0.000 1.150 107 L HN 0.002 nan 8.230 nan 0.000 0.457 108 P HA -0.090 nan 4.420 nan 0.000 0.225 108 P C 0.441 177.421 177.300 -0.533 0.000 1.156 108 P CA 1.127 63.819 63.100 -0.680 0.000 0.787 108 P CB 0.693 31.674 31.700 -1.198 0.000 0.802 109 E N -1.984 117.993 120.200 -0.371 0.000 3.566 109 E HA 0.163 4.513 4.350 0.000 0.000 0.241 109 E C 0.436 176.855 176.600 -0.301 0.000 1.208 109 E CA 0.116 56.324 56.400 -0.320 0.000 1.773 109 E CB -0.380 29.065 29.700 -0.426 0.000 1.818 109 E HN -0.105 nan 8.360 nan 0.000 0.865 110 F N 0.998 120.981 119.950 0.054 0.000 2.181 110 F HA 0.635 5.162 4.527 0.000 0.000 0.285 110 F C 1.493 177.347 175.800 0.091 0.000 1.134 110 F CA 0.413 58.459 58.000 0.077 0.000 1.139 110 F CB -0.257 38.784 39.000 0.069 0.000 1.614 110 F HN 0.238 nan 8.300 nan 0.000 0.519 111 G N -1.051 108.002 108.800 0.422 0.000 2.814 111 G HA2 0.364 4.324 3.960 0.000 0.000 0.677 111 G HA3 0.364 4.324 3.960 0.000 0.000 0.677 111 G C 0.385 175.348 174.900 0.104 0.000 1.429 111 G CA -0.194 45.036 45.100 0.216 0.000 0.868 111 G HN 1.883 nan 8.290 nan 0.000 0.553 112 G N -0.425 108.377 108.800 0.003 0.000 2.395 112 G HA2 0.128 4.088 3.960 0.000 0.000 0.300 112 G HA3 0.128 4.088 3.960 0.000 0.000 0.300 112 G C 0.433 175.118 174.900 -0.358 0.000 0.998 112 G CA 1.347 46.399 45.100 -0.080 0.000 1.046 112 G HN 2.360 nan 8.290 nan 0.000 0.513 113 D N -1.438 118.744 120.400 -0.363 0.000 2.740 113 D HA 0.138 4.778 4.640 0.000 0.000 0.301 113 D C 1.434 177.547 176.300 -0.311 0.000 1.408 113 D CA 0.451 54.279 54.000 -0.287 0.000 0.808 113 D CB -0.471 40.318 40.800 -0.017 0.000 1.128 113 D HN 0.408 nan 8.370 nan 0.000 0.465 114 T N -2.360 111.873 114.554 -0.535 0.000 3.107 114 T HA 0.176 4.526 4.350 0.000 0.000 0.249 114 T C 0.116 174.735 174.700 -0.135 0.000 1.096 114 T CA -0.052 61.886 62.100 -0.270 0.000 1.012 114 T CB -0.734 68.032 68.868 -0.169 0.000 0.977 114 T HN 0.283 nan 8.240 nan 0.000 0.527 115 Y N -0.947 119.392 120.300 0.065 0.000 2.553 115 Y HA 0.834 5.384 4.550 0.000 0.000 0.347 115 Y C -0.905 175.023 175.900 0.046 0.000 1.019 115 Y CA -1.922 56.222 58.100 0.074 0.000 1.032 115 Y CB 0.997 39.510 38.460 0.088 0.000 1.284 115 Y HN -0.151 nan 8.280 nan 0.000 0.466 116 D N -0.155 120.371 120.400 0.209 0.000 2.506 116 D HA 0.420 5.060 4.640 0.000 0.000 0.254 116 D C -0.858 175.509 176.300 0.112 0.000 1.089 116 D CA -0.874 53.185 54.000 0.098 0.000 1.050 116 D CB 1.752 42.553 40.800 0.001 0.000 1.221 116 D HN 0.507 nan 8.370 nan 0.000 0.589 117 S N 0.328 116.056 115.700 0.046 0.000 2.565 117 S HA 0.141 4.611 4.470 0.000 0.000 0.274 117 S C -0.212 174.381 174.600 -0.011 0.000 1.309 117 S CA -0.343 57.884 58.200 0.046 0.000 1.043 117 S CB 0.303 63.501 63.200 -0.003 0.000 0.939 117 S HN 0.386 nan 8.310 nan 0.000 0.504 118 D N 1.412 121.816 120.400 0.006 0.000 2.772 118 D HA -0.163 4.477 4.640 0.000 0.000 0.233 118 D C -0.433 175.814 176.300 -0.089 0.000 1.143 118 D CA 0.451 54.420 54.000 -0.052 0.000 0.700 118 D CB -1.053 39.689 40.800 -0.097 0.000 1.076 118 D HN 0.450 nan 8.370 nan 0.000 0.430 119 N N -0.039 118.652 118.700 -0.015 0.000 3.170 119 N HA 0.280 5.021 4.740 0.000 0.000 0.305 119 N C 0.136 175.690 175.510 0.073 0.000 1.499 119 N CA -0.184 52.848 53.050 -0.031 0.000 1.110 119 N CB -0.145 38.424 38.487 0.136 0.000 1.390 119 N HN 0.127 nan 8.380 nan 0.000 0.508 120 F N -1.018 119.006 119.950 0.124 0.000 2.183 120 F HA -0.392 4.135 4.527 0.000 0.000 0.318 120 F C 1.216 177.117 175.800 0.168 0.000 0.276 120 F CA 0.680 58.737 58.000 0.096 0.000 0.912 120 F CB -0.857 38.184 39.000 0.069 0.000 4.135 120 F HN 0.140 nan 8.300 nan 0.000 0.137 121 M N 0.598 120.436 119.600 0.398 0.000 2.631 121 M HA 0.115 4.595 4.480 0.000 0.000 0.241 121 M C 1.096 177.482 176.300 0.143 0.000 1.255 121 M CA 0.403 55.897 55.300 0.324 0.000 0.983 121 M CB 0.042 32.765 32.600 0.204 0.000 1.580 121 M HN 0.415 nan 8.290 nan 0.000 0.464 122 Q N 0.014 119.911 119.800 0.162 0.000 2.302 122 Q HA 0.057 4.398 4.340 0.000 0.000 0.202 122 Q C 1.328 177.254 176.000 -0.124 0.000 0.936 122 Q CA 0.878 56.706 55.803 0.041 0.000 0.886 122 Q CB 0.797 29.627 28.738 0.153 0.000 0.986 122 Q HN 0.598 nan 8.270 nan 0.000 0.487 123 Q N -1.606 118.160 119.800 -0.056 0.000 2.555 123 Q HA 0.125 4.465 4.340 0.000 0.000 0.409 123 Q C -0.700 175.245 176.000 -0.090 0.000 0.669 123 Q CA -0.508 55.155 55.803 -0.234 0.000 0.911 123 Q CB 0.655 29.241 28.738 -0.253 0.000 1.845 123 Q HN 0.247 nan 8.270 nan 0.000 0.292 124 H N -0.923 118.093 119.070 -0.090 0.000 2.913 124 H HA 0.426 4.982 4.556 0.000 0.000 0.365 124 H C -0.030 175.352 175.328 0.089 0.000 1.155 124 H CA 1.256 57.230 56.048 -0.122 0.000 1.417 124 H CB 0.714 30.361 29.762 -0.191 0.000 1.386 124 H HN 0.600 nan 8.280 nan 0.000 0.614 125 G N 1.020 109.978 108.800 0.263 0.000 2.442 125 G HA2 0.129 4.089 3.960 0.000 0.000 0.296 125 G HA3 0.129 4.089 3.960 0.000 0.000 0.296 125 G C -1.538 173.112 174.900 -0.417 0.000 1.564 125 G CA -1.158 43.877 45.100 -0.107 0.000 0.828 125 G HN 0.639 nan 8.290 nan 0.000 0.571 126 N N -0.216 118.223 118.700 -0.434 0.000 2.518 126 N HA 0.483 5.223 4.740 0.000 0.000 0.283 126 N C 0.956 176.154 175.510 -0.520 0.000 1.119 126 N CA 0.767 53.596 53.050 -0.367 0.000 0.983 126 N CB 1.387 39.747 38.487 -0.211 0.000 1.139 126 N HN 1.654 nan 8.380 nan 0.000 0.465 127 G N 0.887 109.429 108.800 -0.431 0.000 2.272 127 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 127 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 127 G C -0.711 174.065 174.900 -0.206 0.000 1.067 127 G CA -0.365 44.520 45.100 -0.357 0.000 0.902 127 G HN 0.389 nan 8.290 nan 0.000 0.500 128 F N 0.774 120.653 119.950 -0.118 0.000 2.424 128 F HA 0.598 5.125 4.527 0.000 0.000 0.356 128 F C 0.844 176.729 175.800 0.141 0.000 1.110 128 F CA -0.620 57.390 58.000 0.017 0.000 1.161 128 F CB 1.440 40.419 39.000 -0.036 0.000 1.115 128 F HN 0.412 nan 8.300 nan 0.000 0.507 129 A N 2.752 125.919 122.820 0.579 0.000 2.276 129 A HA 0.633 4.953 4.320 0.000 0.000 0.300 129 A C -0.104 177.738 177.584 0.431 0.000 1.235 129 A CA -0.419 51.967 52.037 0.581 0.000 0.867 129 A CB -0.073 19.350 19.000 0.705 0.000 1.137 129 A HN 0.733 nan 8.150 nan 0.000 0.527 130 T N 0.346 115.069 114.554 0.282 0.000 2.906 130 T HA 0.554 4.905 4.350 0.000 0.000 0.302 130 T C -0.886 173.951 174.700 0.228 0.000 1.002 130 T CA -0.369 61.849 62.100 0.195 0.000 0.988 130 T CB 0.150 69.029 68.868 0.019 0.000 0.972 130 T HN 0.347 nan 8.240 nan 0.000 0.447 131 Y N 2.218 122.681 120.300 0.271 0.000 2.299 131 Y HA 0.631 5.182 4.550 0.000 0.000 0.326 131 Y C 1.157 177.096 175.900 0.064 0.000 1.164 131 Y CA -0.506 57.713 58.100 0.197 0.000 1.234 131 Y CB 1.186 39.737 38.460 0.150 0.000 1.219 131 Y HN 0.534 nan 8.280 nan 0.000 0.497 132 R N 1.694 122.296 120.500 0.171 0.000 2.771 132 R HA 0.434 4.774 4.340 0.000 0.000 0.274 132 R C -1.527 174.625 176.300 -0.247 0.000 0.987 132 R CA -1.245 54.814 56.100 -0.069 0.000 0.908 132 R CB 1.835 32.104 30.300 -0.050 0.000 1.213 132 R HN 0.520 nan 8.270 nan 0.000 0.468 133 N N 0.694 119.038 118.700 -0.593 0.000 2.558 133 N HA 0.120 4.860 4.740 0.000 0.000 0.285 133 N C -1.613 173.570 175.510 -0.544 0.000 1.112 133 N CA -0.402 52.207 53.050 -0.734 0.000 0.857 133 N CB 1.621 39.254 38.487 -1.423 0.000 1.376 133 N HN 0.616 nan 8.380 nan 0.000 0.526 134 T N 0.315 114.702 114.554 -0.278 0.000 2.856 134 T HA 0.327 4.677 4.350 0.000 0.000 0.292 134 T C -0.157 174.491 174.700 -0.086 0.000 0.980 134 T CA -0.350 61.667 62.100 -0.139 0.000 1.091 134 T CB 0.680 69.501 68.868 -0.078 0.000 0.936 134 T HN 0.457 nan 8.240 nan 0.000 0.503 135 D N 0.241 120.642 120.400 0.002 0.000 2.837 135 D HA -0.228 4.412 4.640 0.000 0.000 0.230 135 D C 0.070 176.471 176.300 0.169 0.000 1.152 135 D CA 1.038 55.087 54.000 0.082 0.000 0.736 135 D CB -2.059 38.775 40.800 0.057 0.000 1.084 135 D HN 0.858 nan 8.370 nan 0.000 0.429 136 F N -0.213 119.704 119.950 -0.055 0.000 2.489 136 F HA -0.335 4.192 4.527 0.000 0.000 0.203 136 F C 0.187 175.996 175.800 0.015 0.000 1.030 136 F CA 0.785 58.747 58.000 -0.064 0.000 0.877 136 F CB -1.459 37.629 39.000 0.146 0.000 0.855 136 F HN 0.125 nan 8.300 nan 0.000 0.832 137 F N 0.696 120.601 119.950 -0.075 0.000 3.093 137 F HA -0.190 4.337 4.527 0.000 0.000 0.287 137 F C 1.493 177.322 175.800 0.048 0.000 0.882 137 F CA 1.357 59.324 58.000 -0.055 0.000 1.063 137 F CB -1.643 37.265 39.000 -0.153 0.000 1.097 137 F HN 1.108 nan 8.300 nan 0.000 0.604 138 G N -0.936 107.965 108.800 0.168 0.000 2.168 138 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 138 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 138 G C 0.799 175.802 174.900 0.172 0.000 0.997 138 G CA 0.574 45.760 45.100 0.144 0.000 0.708 138 G HN 0.587 nan 8.290 nan 0.000 0.520 139 L N -1.199 120.174 121.223 0.249 0.000 2.347 139 L HA 0.297 4.638 4.340 0.000 0.000 0.196 139 L C 1.256 178.250 176.870 0.207 0.000 1.072 139 L CA 0.418 55.406 54.840 0.247 0.000 0.817 139 L CB 0.161 42.433 42.059 0.356 0.000 1.029 139 L HN 0.069 nan 8.230 nan 0.000 0.478 140 V N 1.267 121.335 119.914 0.256 0.000 2.304 140 V HA 0.115 4.235 4.120 0.000 0.000 0.269 140 V C -0.752 175.435 176.094 0.154 0.000 1.036 140 V CA -0.693 61.715 62.300 0.179 0.000 0.840 140 V CB 0.613 32.529 31.823 0.155 0.000 1.036 140 V HN 0.161 nan 8.190 nan 0.000 0.466 141 D N 5.074 125.533 120.400 0.099 0.000 2.385 141 D HA 0.335 4.975 4.640 0.000 0.000 0.260 141 D C 1.100 177.404 176.300 0.007 0.000 1.326 141 D CA 1.224 55.258 54.000 0.057 0.000 1.023 141 D CB 1.116 41.944 40.800 0.046 0.000 1.083 141 D HN 0.872 nan 8.370 nan 0.000 0.517 142 G N 1.634 110.431 108.800 -0.005 0.000 3.382 142 G HA2 -0.201 3.759 3.960 0.000 0.000 0.214 142 G HA3 -0.201 3.759 3.960 0.000 0.000 0.214 142 G C -0.024 174.856 174.900 -0.033 0.000 1.025 142 G CA -0.644 44.368 45.100 -0.146 0.000 0.869 142 G HN 0.410 nan 8.290 nan 0.000 0.458 143 L N 3.390 124.717 121.223 0.174 0.000 2.295 143 L HA 0.696 5.036 4.340 0.000 0.000 0.288 143 L C -1.140 175.893 176.870 0.272 0.000 1.079 143 L CA -0.920 54.105 54.840 0.308 0.000 0.830 143 L CB 0.371 42.623 42.059 0.322 0.000 1.200 143 L HN 0.098 nan 8.230 nan 0.000 0.438 144 D N 5.044 125.577 120.400 0.221 0.000 2.228 144 D HA 0.670 5.310 4.640 0.000 0.000 0.247 144 D C -0.572 175.876 176.300 0.247 0.000 0.995 144 D CA 0.271 54.351 54.000 0.134 0.000 0.903 144 D CB 1.534 42.366 40.800 0.053 0.000 1.205 144 D HN 0.376 nan 8.370 nan 0.000 0.459 145 F N -1.076 118.903 119.950 0.048 0.000 2.745 145 F HA 0.871 5.398 4.527 0.000 0.000 0.316 145 F C -1.805 174.014 175.800 0.031 0.000 1.155 145 F CA -1.194 56.834 58.000 0.046 0.000 0.937 145 F CB 1.095 40.140 39.000 0.076 0.000 1.361 145 F HN 0.407 nan 8.300 nan 0.000 0.472 146 A N 0.622 123.632 122.820 0.316 0.000 2.594 146 A HA 0.753 5.073 4.320 0.000 0.000 0.295 146 A C -2.221 175.531 177.584 0.279 0.000 1.071 146 A CA -0.776 51.378 52.037 0.194 0.000 0.685 146 A CB 1.785 20.829 19.000 0.073 0.000 1.285 146 A HN 1.218 nan 8.150 nan 0.000 0.405 147 V N 1.847 121.930 119.914 0.281 0.000 2.419 147 V HA 0.496 4.617 4.120 0.000 0.000 0.287 147 V C -0.230 176.036 176.094 0.288 0.000 1.017 147 V CA -0.302 62.157 62.300 0.265 0.000 0.844 147 V CB 1.097 33.080 31.823 0.266 0.000 1.011 147 V HN 0.914 nan 8.190 nan 0.000 0.429 148 Q N 3.108 123.040 119.800 0.219 0.000 2.309 148 Q HA 0.618 4.958 4.340 0.000 0.000 0.264 148 Q C -1.969 174.219 176.000 0.313 0.000 1.008 148 Q CA -0.745 55.198 55.803 0.233 0.000 0.853 148 Q CB 2.731 31.522 28.738 0.088 0.000 1.314 148 Q HN 0.747 nan 8.270 nan 0.000 0.448 149 Y N 1.789 122.236 120.300 0.244 0.000 2.462 149 Y HA 0.375 4.925 4.550 0.000 0.000 0.346 149 Y C -1.491 174.596 175.900 0.312 0.000 0.976 149 Y CA -0.577 57.667 58.100 0.239 0.000 1.044 149 Y CB 1.979 40.565 38.460 0.210 0.000 1.230 149 Y HN 0.598 nan 8.280 nan 0.000 0.455 150 Q N 4.185 123.697 119.800 -0.480 0.000 2.292 150 Q HA 0.508 4.848 4.340 0.000 0.000 0.270 150 Q C -0.568 175.031 176.000 -0.669 0.000 1.024 150 Q CA -0.873 54.725 55.803 -0.341 0.000 0.768 150 Q CB 1.589 30.290 28.738 -0.063 0.000 1.250 150 Q HN 1.067 nan 8.270 nan 0.000 0.447 151 G N 2.716 111.295 108.800 -0.369 0.000 2.594 151 G HA2 0.052 4.012 3.960 0.000 0.000 0.243 151 G HA3 0.052 4.012 3.960 0.000 0.000 0.243 151 G C -0.513 174.336 174.900 -0.085 0.000 1.229 151 G CA -0.394 44.622 45.100 -0.139 0.000 0.843 151 G HN 0.674 nan 8.290 nan 0.000 0.578 152 K N 0.464 120.859 120.400 -0.009 0.000 2.484 152 K HA 0.015 4.335 4.320 0.000 0.000 0.280 152 K C -0.580 176.021 176.600 0.001 0.000 1.013 152 K CA 0.158 56.449 56.287 0.008 0.000 1.029 152 K CB 0.145 32.670 32.500 0.041 0.000 0.902 152 K HN 0.383 nan 8.250 nan 0.000 0.481 153 N N 2.952 121.645 118.700 -0.011 0.000 2.762 153 N HA 0.221 4.961 4.740 0.000 0.000 0.252 153 N C -0.300 175.202 175.510 -0.014 0.000 1.269 153 N CA -0.332 52.703 53.050 -0.026 0.000 0.799 153 N CB 1.697 40.143 38.487 -0.069 0.000 1.173 153 N HN 0.752 nan 8.380 nan 0.000 0.516 154 G N -0.010 108.791 108.800 0.001 0.000 2.829 154 G HA2 0.395 4.355 3.960 0.000 0.000 0.173 154 G HA3 0.395 4.355 3.960 0.000 0.000 0.173 154 G C 0.138 175.030 174.900 -0.013 0.000 1.476 154 G CA -0.187 44.920 45.100 0.013 0.000 1.072 154 G HN 0.378 nan 8.290 nan 0.000 0.577 155 S N -1.762 113.930 115.700 -0.012 0.000 2.745 155 S HA 0.612 5.082 4.470 0.000 0.000 0.292 155 S C 0.965 175.509 174.600 -0.093 0.000 1.133 155 S CA 0.243 58.404 58.200 -0.065 0.000 0.998 155 S CB 1.678 64.849 63.200 -0.049 0.000 1.087 155 S HN 1.146 nan 8.310 nan 0.000 0.551 156 A N -0.387 122.307 122.820 -0.210 0.000 2.178 156 A HA 0.220 4.540 4.320 0.000 0.000 0.211 156 A C 0.282 177.843 177.584 -0.038 0.000 1.157 156 A CA 0.254 52.190 52.037 -0.168 0.000 0.780 156 A CB -0.514 18.346 19.000 -0.234 0.000 0.828 156 A HN 0.798 nan 8.150 nan 0.000 0.476 157 H N -0.464 118.607 119.070 0.003 0.000 2.690 157 H HA 0.437 4.993 4.556 0.000 0.000 0.280 157 H C 1.543 176.856 175.328 -0.026 0.000 1.138 157 H CA -0.360 55.684 56.048 -0.007 0.000 1.241 157 H CB 0.150 29.913 29.762 0.001 0.000 1.394 157 H HN 0.365 nan 8.280 nan 0.000 0.489 158 G N 4.068 112.916 108.800 0.080 0.000 4.637 158 G HA2 -0.380 3.580 3.960 0.000 0.000 0.359 158 G HA3 -0.380 3.580 3.960 0.000 0.000 0.359 158 G C 0.352 175.226 174.900 -0.042 0.000 1.577 158 G CA 0.664 45.767 45.100 0.004 0.000 1.463 158 G HN 0.586 nan 8.290 nan 0.000 0.849 159 E N 1.960 122.106 120.200 -0.091 0.000 2.217 159 E HA 0.439 4.789 4.350 0.000 0.000 0.279 159 E C 0.850 177.388 176.600 -0.103 0.000 1.068 159 E CA 0.408 56.688 56.400 -0.201 0.000 0.882 159 E CB 0.415 29.842 29.700 -0.455 0.000 1.039 159 E HN 1.708 nan 8.360 nan 0.000 0.418 160 G N 3.822 112.582 108.800 -0.066 0.000 2.256 160 G HA2 -0.311 3.649 3.960 0.000 0.000 0.272 160 G HA3 -0.311 3.649 3.960 0.000 0.000 0.272 160 G C -0.092 174.822 174.900 0.023 0.000 1.076 160 G CA 0.252 45.364 45.100 0.021 0.000 0.882 160 G HN 0.505 nan 8.290 nan 0.000 0.497 161 M N 1.226 120.829 119.600 0.005 0.000 2.367 161 M HA 0.726 5.206 4.480 0.000 0.000 0.339 161 M C 0.686 176.992 176.300 0.010 0.000 1.177 161 M CA 0.189 55.492 55.300 0.005 0.000 1.068 161 M CB 1.397 33.999 32.600 0.003 0.000 1.602 161 M HN 0.600 nan 8.290 nan 0.000 0.457 162 T N -0.649 113.909 114.554 0.007 0.000 2.907 162 T HA 0.297 4.647 4.350 0.000 0.000 0.290 162 T C 0.518 175.224 174.700 0.010 0.000 1.066 162 T CA -0.458 61.649 62.100 0.013 0.000 1.012 162 T CB 1.460 70.337 68.868 0.014 0.000 1.184 162 T HN 0.701 nan 8.240 nan 0.000 0.522 163 T N 0.725 115.290 114.554 0.017 0.000 2.881 163 T HA -0.096 4.254 4.350 0.000 0.000 0.270 163 T C 1.329 176.036 174.700 0.011 0.000 1.068 163 T CA 1.752 63.862 62.100 0.017 0.000 1.131 163 T CB -0.788 68.096 68.868 0.025 0.000 0.871 163 T HN 0.764 nan 8.240 nan 0.000 0.479 164 N N 0.457 119.161 118.700 0.007 0.000 2.251 164 N HA 0.200 4.940 4.740 0.000 0.000 0.217 164 N C 0.723 176.220 175.510 -0.021 0.000 1.124 164 N CA -0.163 52.885 53.050 -0.003 0.000 0.843 164 N CB -0.464 38.022 38.487 -0.002 0.000 1.024 164 N HN 0.327 nan 8.380 nan 0.000 0.501 165 G N 1.346 110.131 108.800 -0.025 0.000 2.484 165 G HA2 0.151 4.111 3.960 0.000 0.000 0.235 165 G HA3 0.151 4.111 3.960 0.000 0.000 0.235 165 G C 0.106 174.966 174.900 -0.066 0.000 1.282 165 G CA -0.534 44.540 45.100 -0.044 0.000 0.857 165 G HN 0.517 nan 8.290 nan 0.000 0.571 166 R N 1.544 121.999 120.500 -0.074 0.000 2.562 166 R HA 0.348 4.688 4.340 0.000 0.000 0.298 166 R C -1.093 175.143 176.300 -0.106 0.000 0.961 166 R CA -0.859 55.191 56.100 -0.084 0.000 0.881 166 R CB 1.900 32.158 30.300 -0.070 0.000 1.159 166 R HN 0.299 nan 8.270 nan 0.000 0.450 167 D N 0.512 120.837 120.400 -0.126 0.000 2.347 167 D HA -0.055 4.585 4.640 0.000 0.000 0.215 167 D C -0.178 176.075 176.300 -0.078 0.000 0.976 167 D CA 0.965 54.883 54.000 -0.137 0.000 0.884 167 D CB 0.093 40.806 40.800 -0.145 0.000 0.915 167 D HN 0.514 nan 8.370 nan 0.000 0.526 168 D N -0.070 120.291 120.400 -0.066 0.000 2.382 168 D HA 0.003 4.643 4.640 0.000 0.000 0.245 168 D C 1.247 177.497 176.300 -0.083 0.000 1.120 168 D CA -0.152 53.815 54.000 -0.056 0.000 0.890 168 D CB 1.903 42.689 40.800 -0.023 0.000 1.201 168 D HN -0.212 nan 8.370 nan 0.000 0.433 169 V N 3.464 123.271 119.914 -0.179 0.000 2.825 169 V HA -0.094 4.026 4.120 0.000 0.000 0.246 169 V C 1.783 177.790 176.094 -0.145 0.000 1.068 169 V CA 0.686 62.861 62.300 -0.208 0.000 1.088 169 V CB -0.552 31.067 31.823 -0.340 0.000 0.733 169 V HN 0.489 nan 8.190 nan 0.000 0.468 170 F N 0.972 120.936 119.950 0.024 0.000 2.325 170 F HA -0.016 4.511 4.527 0.000 0.000 0.299 170 F C 2.310 178.058 175.800 -0.087 0.000 1.090 170 F CA 1.011 59.022 58.000 0.018 0.000 1.392 170 F CB -0.492 38.425 39.000 -0.137 0.000 1.053 170 F HN 0.197 nan 8.300 nan 0.000 0.521 171 E N -0.140 120.091 120.200 0.052 0.000 2.285 171 E HA -0.082 4.268 4.350 0.000 0.000 0.194 171 E C 0.713 177.245 176.600 -0.114 0.000 0.997 171 E CA 0.162 56.528 56.400 -0.057 0.000 0.845 171 E CB -0.077 29.587 29.700 -0.059 0.000 0.782 171 E HN 0.499 nan 8.360 nan 0.000 0.491 172 Q N 1.228 120.977 119.800 -0.086 0.000 2.492 172 Q HA 0.125 4.465 4.340 0.000 0.000 0.238 172 Q C 0.100 176.024 176.000 -0.127 0.000 1.045 172 Q CA 0.271 56.030 55.803 -0.073 0.000 0.934 172 Q CB 0.551 29.283 28.738 -0.009 0.000 1.276 172 Q HN 0.214 nan 8.270 nan 0.000 0.521 173 N N -1.487 117.201 118.700 -0.020 0.000 3.046 173 N HA 0.442 5.183 4.740 0.000 0.000 0.243 173 N C -1.042 174.532 175.510 0.107 0.000 1.452 173 N CA -0.671 52.452 53.050 0.122 0.000 0.882 173 N CB 1.116 39.677 38.487 0.124 0.000 1.425 173 N HN 0.591 nan 8.380 nan 0.000 0.517 174 G N -0.326 108.557 108.800 0.139 0.000 2.938 174 G HA2 0.405 4.365 3.960 0.000 0.000 0.258 174 G HA3 0.405 4.365 3.960 0.000 0.000 0.258 174 G C -1.146 173.762 174.900 0.014 0.000 1.356 174 G CA -0.446 44.692 45.100 0.064 0.000 1.052 174 G HN 0.603 nan 8.290 nan 0.000 0.550 175 D N -0.397 120.004 120.400 0.002 0.000 2.417 175 D HA 0.474 5.114 4.640 0.000 0.000 0.250 175 D C 0.488 176.763 176.300 -0.041 0.000 1.166 175 D CA 0.976 54.945 54.000 -0.052 0.000 0.881 175 D CB 1.278 42.124 40.800 0.075 0.000 1.164 175 D HN 0.572 nan 8.370 nan 0.000 0.467 176 G N 0.337 109.068 108.800 -0.116 0.000 2.667 176 G HA2 0.565 4.525 3.960 0.000 0.000 0.298 176 G HA3 0.565 4.525 3.960 0.000 0.000 0.298 176 G C -1.304 173.613 174.900 0.029 0.000 1.377 176 G CA -0.522 44.565 45.100 -0.023 0.000 0.964 176 G HN 0.383 nan 8.290 nan 0.000 0.493 177 V N -0.010 119.953 119.914 0.080 0.000 2.769 177 V HA 0.956 5.076 4.120 0.000 0.000 0.312 177 V C 0.574 176.705 176.094 0.062 0.000 1.061 177 V CA 0.036 62.413 62.300 0.129 0.000 0.931 177 V CB 1.925 33.841 31.823 0.154 0.000 1.010 177 V HN 1.225 nan 8.190 nan 0.000 0.433 178 G N 1.390 110.234 108.800 0.073 0.000 2.690 178 G HA2 0.771 4.731 3.960 0.000 0.000 0.293 178 G HA3 0.771 4.731 3.960 0.000 0.000 0.293 178 G C -0.766 174.157 174.900 0.038 0.000 1.399 178 G CA -0.163 44.947 45.100 0.017 0.000 0.890 178 G HN 1.090 nan 8.290 nan 0.000 0.485 179 G N -0.911 107.892 108.800 0.005 0.000 2.680 179 G HA2 0.844 4.804 3.960 0.000 0.000 0.290 179 G HA3 0.844 4.804 3.960 0.000 0.000 0.290 179 G C -0.674 174.234 174.900 0.013 0.000 1.355 179 G CA 0.026 45.149 45.100 0.038 0.000 0.903 179 G HN 1.665 nan 8.290 nan 0.000 0.474 180 S N -0.959 114.776 115.700 0.059 0.000 2.533 180 S HA 0.734 5.205 4.470 0.000 0.000 0.271 180 S C -1.268 173.402 174.600 0.117 0.000 1.143 180 S CA -0.740 57.482 58.200 0.036 0.000 0.891 180 S CB 1.674 64.870 63.200 -0.007 0.000 1.105 180 S HN 0.678 nan 8.310 nan 0.000 0.468 181 I N 2.630 123.254 120.570 0.090 0.000 2.534 181 I HA 0.418 4.588 4.170 0.000 0.000 0.286 181 I C -0.577 175.629 176.117 0.150 0.000 1.094 181 I CA -0.410 60.983 61.300 0.155 0.000 1.055 181 I CB 2.400 40.465 38.000 0.108 0.000 1.225 181 I HN 0.953 nan 8.210 nan 0.000 0.435 182 T N 2.252 116.932 114.554 0.210 0.000 2.885 182 T HA 0.610 4.960 4.350 0.000 0.000 0.285 182 T C -1.109 173.794 174.700 0.339 0.000 1.019 182 T CA -0.831 61.442 62.100 0.288 0.000 1.010 182 T CB 2.295 71.361 68.868 0.329 0.000 1.022 182 T HN 0.409 nan 8.240 nan 0.000 0.466 183 Y N 1.896 122.328 120.300 0.220 0.000 2.354 183 Y HA 0.516 5.066 4.550 0.000 0.000 0.330 183 Y C -1.078 174.923 175.900 0.168 0.000 1.011 183 Y CA -0.872 57.325 58.100 0.162 0.000 1.099 183 Y CB 1.595 40.127 38.460 0.120 0.000 1.179 183 Y HN 0.800 nan 8.280 nan 0.000 0.442 184 N N 4.771 123.259 118.700 -0.354 0.000 2.319 184 N HA 0.366 5.106 4.740 0.000 0.000 0.305 184 N C -2.277 173.032 175.510 -0.336 0.000 1.103 184 N CA -0.636 52.265 53.050 -0.249 0.000 0.815 184 N CB 2.602 40.996 38.487 -0.155 0.000 1.288 184 N HN 0.671 nan 8.380 nan 0.000 0.493 185 Y N 1.228 121.391 120.300 -0.228 0.000 2.282 185 Y HA 0.054 4.604 4.550 0.000 0.000 0.317 185 Y C -0.795 175.146 175.900 0.068 0.000 1.236 185 Y CA -0.611 57.420 58.100 -0.115 0.000 1.134 185 Y CB 0.275 38.694 38.460 -0.069 0.000 1.267 185 Y HN 0.596 nan 8.280 nan 0.000 0.410 186 E N 4.086 124.098 120.200 -0.315 0.000 2.586 186 E HA -0.265 4.086 4.350 0.000 0.000 0.259 186 E C 1.100 177.669 176.600 -0.053 0.000 1.107 186 E CA 1.666 57.912 56.400 -0.257 0.000 0.754 186 E CB -1.460 27.977 29.700 -0.439 0.000 1.335 186 E HN 1.633 nan 8.360 nan 0.000 0.411 187 G N -0.772 107.955 108.800 -0.122 0.000 2.527 187 G HA2 -0.354 3.606 3.960 0.000 0.000 0.218 187 G HA3 -0.354 3.606 3.960 0.000 0.000 0.218 187 G C 0.288 175.060 174.900 -0.214 0.000 1.177 187 G CA 0.012 44.944 45.100 -0.279 0.000 0.695 187 G HN 0.200 nan 8.290 nan 0.000 0.517 188 F N 2.049 122.013 119.950 0.023 0.000 2.553 188 F HA 0.453 4.980 4.527 0.000 0.000 0.356 188 F C 1.263 177.067 175.800 0.007 0.000 1.142 188 F CA 1.327 59.373 58.000 0.077 0.000 1.322 188 F CB 1.182 40.258 39.000 0.126 0.000 1.126 188 F HN 0.477 nan 8.300 nan 0.000 0.599 189 G N 4.190 113.086 108.800 0.159 0.000 2.618 189 G HA2 0.516 4.476 3.960 0.000 0.000 0.280 189 G HA3 0.516 4.476 3.960 0.000 0.000 0.280 189 G C -1.113 173.961 174.900 0.291 0.000 1.458 189 G CA -0.562 44.590 45.100 0.086 0.000 1.224 189 G HN 0.548 nan 8.290 nan 0.000 0.576 190 I N 1.308 122.118 120.570 0.401 0.000 2.581 190 I HA 0.601 4.771 4.170 0.000 0.000 0.288 190 I C 0.816 177.217 176.117 0.475 0.000 1.047 190 I CA -0.125 61.411 61.300 0.393 0.000 1.374 190 I CB 1.812 39.974 38.000 0.269 0.000 1.423 190 I HN 0.539 nan 8.210 nan 0.000 0.549 191 G N 4.517 113.504 108.800 0.311 0.000 2.513 191 G HA2 0.630 4.590 3.960 0.000 0.000 0.282 191 G HA3 0.630 4.590 3.960 0.000 0.000 0.282 191 G C -1.416 173.464 174.900 -0.033 0.000 1.397 191 G CA -0.287 44.854 45.100 0.069 0.000 1.291 191 G HN 0.785 nan 8.290 nan 0.000 0.596 192 A N 1.054 123.870 122.820 -0.008 0.000 2.340 192 A HA 1.058 5.378 4.320 0.000 0.000 0.331 192 A C 0.074 177.631 177.584 -0.045 0.000 1.140 192 A CA -0.223 51.807 52.037 -0.012 0.000 0.801 192 A CB 1.834 20.847 19.000 0.023 0.000 1.234 192 A HN 2.363 nan 8.150 nan 0.000 0.469 193 A N 1.025 123.815 122.820 -0.051 0.000 2.512 193 A HA 0.591 4.911 4.320 0.000 0.000 0.294 193 A C -1.462 176.063 177.584 -0.098 0.000 1.054 193 A CA -0.301 51.689 52.037 -0.077 0.000 0.756 193 A CB 0.981 19.904 19.000 -0.127 0.000 1.293 193 A HN 1.454 nan 8.150 nan 0.000 0.395 194 V N 2.178 122.018 119.914 -0.125 0.000 2.525 194 V HA 0.770 4.890 4.120 0.000 0.000 0.299 194 V C 0.318 176.282 176.094 -0.217 0.000 1.034 194 V CA -0.108 62.042 62.300 -0.250 0.000 0.863 194 V CB 1.544 33.220 31.823 -0.245 0.000 0.999 194 V HN 1.278 nan 8.190 nan 0.000 0.423 195 S N 3.057 118.600 115.700 -0.261 0.000 2.648 195 S HA 0.889 5.359 4.470 0.000 0.000 0.305 195 S C -0.496 173.976 174.600 -0.212 0.000 1.094 195 S CA -0.534 57.565 58.200 -0.168 0.000 0.983 195 S CB 2.167 65.309 63.200 -0.097 0.000 1.101 195 S HN 0.970 nan 8.310 nan 0.000 0.514 196 S N 1.097 116.720 115.700 -0.128 0.000 2.653 196 S HA 0.565 5.035 4.470 0.000 0.000 0.268 196 S C -1.474 173.075 174.600 -0.085 0.000 1.153 196 S CA -0.521 57.604 58.200 -0.125 0.000 1.036 196 S CB 0.689 63.832 63.200 -0.095 0.000 1.103 196 S HN 0.783 nan 8.310 nan 0.000 0.466 197 S N 3.626 119.242 115.700 -0.140 0.000 2.503 197 S HA 0.504 4.974 4.470 0.000 0.000 0.301 197 S C -0.375 174.143 174.600 -0.137 0.000 1.087 197 S CA -0.872 57.259 58.200 -0.115 0.000 1.042 197 S CB 1.693 64.828 63.200 -0.107 0.000 1.043 197 S HN 0.790 nan 8.310 nan 0.000 0.489 198 K N 1.395 121.760 120.400 -0.057 0.000 2.230 198 K HA 0.260 4.580 4.320 0.000 0.000 0.253 198 K C -0.320 176.257 176.600 -0.039 0.000 1.008 198 K CA -0.036 56.228 56.287 -0.038 0.000 0.910 198 K CB 0.469 32.976 32.500 0.011 0.000 0.994 198 K HN 0.527 nan 8.250 nan 0.000 0.495 199 R N 0.484 120.963 120.500 -0.035 0.000 2.854 199 R HA 0.295 4.635 4.340 0.000 0.000 0.271 199 R C -0.673 175.650 176.300 0.038 0.000 0.996 199 R CA -0.850 55.243 56.100 -0.010 0.000 0.961 199 R CB 2.020 32.245 30.300 -0.124 0.000 1.182 199 R HN 0.607 nan 8.270 nan 0.000 0.479 200 T N 0.189 114.783 114.554 0.067 0.000 2.882 200 T HA -0.006 4.345 4.350 0.000 0.000 0.287 200 T C 0.607 175.385 174.700 0.130 0.000 1.014 200 T CA -0.478 61.688 62.100 0.111 0.000 1.049 200 T CB 0.728 69.664 68.868 0.114 0.000 1.001 200 T HN 0.653 nan 8.240 nan 0.000 0.525 201 W N 1.535 122.842 121.300 0.010 0.000 2.338 201 W HA -0.168 4.492 4.660 0.000 0.000 0.304 201 W C 1.469 178.000 176.519 0.020 0.000 1.212 201 W CA 1.548 58.901 57.345 0.014 0.000 1.264 201 W CB -0.180 29.290 29.460 0.017 0.000 1.142 201 W HN 0.722 nan 8.180 nan 0.000 0.512 202 D N -0.345 120.247 120.400 0.319 0.000 2.117 202 D HA -0.240 4.400 4.640 0.000 0.000 0.197 202 D C 2.084 178.395 176.300 0.017 0.000 0.987 202 D CA 1.742 55.845 54.000 0.172 0.000 0.829 202 D CB -0.773 40.139 40.800 0.186 0.000 0.961 202 D HN 0.390 nan 8.370 nan 0.000 0.460 203 Q N -0.038 119.784 119.800 0.037 0.000 2.135 203 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 203 Q C 1.603 177.607 176.000 0.005 0.000 0.981 203 Q CA 1.000 56.840 55.803 0.062 0.000 0.856 203 Q CB -0.025 28.677 28.738 -0.060 0.000 0.902 203 Q HN 0.294 nan 8.270 nan 0.000 0.425 204 N N 0.318 118.943 118.700 -0.126 0.000 2.333 204 N HA -0.042 4.698 4.740 0.000 0.000 0.178 204 N C 0.467 175.850 175.510 -0.211 0.000 1.018 204 N CA 0.749 53.704 53.050 -0.158 0.000 0.882 204 N CB 0.070 38.429 38.487 -0.214 0.000 0.984 204 N HN 0.218 nan 8.380 nan 0.000 0.434 205 N N 0.171 118.642 118.700 -0.382 0.000 2.389 205 N HA 0.076 4.816 4.740 0.000 0.000 0.260 205 N C 0.378 175.724 175.510 -0.273 0.000 1.191 205 N CA 0.166 52.918 53.050 -0.496 0.000 0.885 205 N CB 0.503 38.259 38.487 -1.220 0.000 1.162 205 N HN 0.266 nan 8.380 nan 0.000 0.512 206 T N -3.939 110.545 114.554 -0.117 0.000 3.069 206 T HA 0.255 4.605 4.350 0.000 0.000 0.252 206 T C 1.329 176.019 174.700 -0.016 0.000 1.053 206 T CA 0.278 62.354 62.100 -0.039 0.000 0.964 206 T CB 0.330 69.183 68.868 -0.025 0.000 1.005 206 T HN 0.232 nan 8.240 nan 0.000 0.532 207 G N 1.497 110.286 108.800 -0.018 0.000 2.147 207 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 207 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 207 G C -0.086 174.847 174.900 0.055 0.000 1.005 207 G CA 0.160 45.267 45.100 0.012 0.000 0.713 207 G HN 0.620 nan 8.290 nan 0.000 0.515 208 L N 0.490 121.767 121.223 0.089 0.000 2.421 208 L HA 0.637 4.977 4.340 0.000 0.000 0.263 208 L C 1.725 178.716 176.870 0.201 0.000 1.122 208 L CA -1.174 53.744 54.840 0.130 0.000 0.804 208 L CB 0.711 42.834 42.059 0.107 0.000 1.150 208 L HN 0.357 nan 8.230 nan 0.000 0.457 209 I N -1.259 119.436 120.570 0.208 0.000 3.004 209 I HA 0.440 4.611 4.170 0.000 0.000 0.287 209 I C 1.031 177.351 176.117 0.338 0.000 1.144 209 I CA -0.231 61.209 61.300 0.234 0.000 1.353 209 I CB 0.246 38.377 38.000 0.218 0.000 1.417 209 I HN 0.761 nan 8.210 nan 0.000 0.602 210 G N 2.530 111.491 108.800 0.268 0.000 2.314 210 G HA2 -0.204 3.756 3.960 0.000 0.000 0.292 210 G HA3 -0.204 3.756 3.960 0.000 0.000 0.292 210 G C 0.068 175.105 174.900 0.230 0.000 1.059 210 G CA 0.325 45.591 45.100 0.276 0.000 0.982 210 G HN 1.271 nan 8.290 nan 0.000 0.505 211 T N -1.847 112.789 114.554 0.135 0.000 2.902 211 T HA 0.911 5.261 4.350 0.000 0.000 0.283 211 T C 0.630 175.310 174.700 -0.033 0.000 1.009 211 T CA 0.219 62.331 62.100 0.020 0.000 1.051 211 T CB 2.994 71.879 68.868 0.028 0.000 0.999 211 T HN 1.772 nan 8.240 nan 0.000 0.474 212 G N 0.588 109.330 108.800 -0.096 0.000 2.554 212 G HA2 0.402 4.362 3.960 0.000 0.000 0.306 212 G HA3 0.402 4.362 3.960 0.000 0.000 0.306 212 G C -0.251 174.591 174.900 -0.096 0.000 1.320 212 G CA -0.188 44.866 45.100 -0.078 0.000 0.800 212 G HN 0.611 nan 8.290 nan 0.000 0.481 213 D N -0.718 119.642 120.400 -0.067 0.000 2.137 213 D HA 0.052 4.692 4.640 0.000 0.000 0.202 213 D C 0.840 177.089 176.300 -0.085 0.000 0.970 213 D CA 0.991 54.957 54.000 -0.057 0.000 0.837 213 D CB 0.203 40.988 40.800 -0.026 0.000 0.981 213 D HN 0.343 nan 8.370 nan 0.000 0.475 214 R N -0.391 120.051 120.500 -0.096 0.000 2.628 214 R HA 0.724 5.064 4.340 0.000 0.000 0.288 214 R C -1.008 175.170 176.300 -0.204 0.000 0.980 214 R CA -0.896 55.124 56.100 -0.135 0.000 0.891 214 R CB 2.309 32.570 30.300 -0.065 0.000 1.188 214 R HN -0.017 nan 8.270 nan 0.000 0.450 215 A N 2.663 125.250 122.820 -0.388 0.000 2.289 215 A HA 0.404 4.724 4.320 0.000 0.000 0.298 215 A C -0.532 176.856 177.584 -0.326 0.000 1.208 215 A CA -0.373 51.367 52.037 -0.495 0.000 0.845 215 A CB 0.546 18.829 19.000 -1.196 0.000 1.125 215 A HN 0.747 nan 8.150 nan 0.000 0.517 216 E N 0.648 120.733 120.200 -0.191 0.000 2.317 216 E HA 0.603 4.953 4.350 0.000 0.000 0.270 216 E C -0.876 175.582 176.600 -0.237 0.000 0.885 216 E CA -0.776 55.503 56.400 -0.203 0.000 0.760 216 E CB 2.388 32.018 29.700 -0.115 0.000 1.227 216 E HN 0.713 nan 8.360 nan 0.000 0.434 217 T N -0.748 113.611 114.554 -0.324 0.000 2.893 217 T HA 0.595 4.945 4.350 0.000 0.000 0.293 217 T C -1.283 173.140 174.700 -0.461 0.000 1.027 217 T CA -0.614 61.343 62.100 -0.239 0.000 0.988 217 T CB 0.616 69.414 68.868 -0.117 0.000 1.043 217 T HN 0.361 nan 8.240 nan 0.000 0.461 218 Y N 0.649 120.885 120.300 -0.106 0.000 2.425 218 Y HA 0.651 5.201 4.550 0.000 0.000 0.344 218 Y C 0.260 176.166 175.900 0.009 0.000 0.969 218 Y CA -0.745 57.319 58.100 -0.060 0.000 1.052 218 Y CB 3.006 41.419 38.460 -0.080 0.000 1.215 218 Y HN 0.822 nan 8.280 nan 0.000 0.451 219 T N 1.943 116.572 114.554 0.125 0.000 3.143 219 T HA 0.531 4.881 4.350 0.000 0.000 0.312 219 T C -0.226 174.512 174.700 0.064 0.000 0.986 219 T CA -0.912 61.241 62.100 0.089 0.000 1.024 219 T CB 1.265 70.127 68.868 -0.009 0.000 1.030 219 T HN 0.898 nan 8.240 nan 0.000 0.448 220 G N 0.779 109.649 108.800 0.117 0.000 2.417 220 G HA2 0.775 4.735 3.960 0.000 0.000 0.334 220 G HA3 0.775 4.735 3.960 0.000 0.000 0.334 220 G C -0.440 174.516 174.900 0.093 0.000 1.150 220 G CA -0.915 44.242 45.100 0.094 0.000 0.923 220 G HN 0.946 nan 8.290 nan 0.000 0.485 221 G N -0.351 108.495 108.800 0.077 0.000 2.766 221 G HA2 0.567 4.527 3.960 0.000 0.000 0.297 221 G HA3 0.567 4.527 3.960 0.000 0.000 0.297 221 G C -1.367 173.753 174.900 0.366 0.000 1.431 221 G CA -0.628 44.552 45.100 0.133 0.000 1.042 221 G HN 0.663 nan 8.290 nan 0.000 0.542 222 L N 1.126 122.594 121.223 0.409 0.000 2.401 222 L HA 0.770 5.110 4.340 0.000 0.000 0.266 222 L C -0.253 176.755 176.870 0.230 0.000 0.991 222 L CA -0.995 54.064 54.840 0.365 0.000 0.818 222 L CB 2.781 44.989 42.059 0.247 0.000 1.321 222 L HN 0.805 nan 8.230 nan 0.000 0.413 223 K N 1.433 121.834 120.400 0.002 0.000 2.532 223 K HA 0.582 4.902 4.320 0.000 0.000 0.265 223 K C -1.942 174.476 176.600 -0.303 0.000 0.948 223 K CA -0.954 55.152 56.287 -0.302 0.000 0.842 223 K CB 2.488 34.593 32.500 -0.658 0.000 1.392 223 K HN 0.395 nan 8.250 nan 0.000 0.436 224 Y N 1.477 121.437 120.300 -0.566 0.000 2.346 224 Y HA 0.379 4.929 4.550 0.000 0.000 0.332 224 Y C -1.699 173.889 175.900 -0.520 0.000 0.985 224 Y CA -0.864 56.860 58.100 -0.627 0.000 1.112 224 Y CB 2.023 40.048 38.460 -0.726 0.000 1.170 224 Y HN 0.843 nan 8.280 nan 0.000 0.447 225 D N 5.432 125.243 120.400 -0.982 0.000 2.400 225 D HA 0.648 5.289 4.640 0.000 0.000 0.272 225 D C -1.481 174.382 176.300 -0.728 0.000 1.220 225 D CA 0.162 53.786 54.000 -0.627 0.000 0.897 225 D CB 0.489 41.112 40.800 -0.295 0.000 1.134 225 D HN 0.800 nan 8.370 nan 0.000 0.507 226 A N 2.145 124.423 122.820 -0.902 0.000 2.597 226 A HA 0.564 4.884 4.320 0.000 0.000 0.292 226 A C -0.369 177.025 177.584 -0.317 0.000 1.057 226 A CA -0.832 50.860 52.037 -0.575 0.000 0.674 226 A CB 0.607 19.266 19.000 -0.568 0.000 1.278 226 A HN 0.233 nan 8.150 nan 0.000 0.416 227 N N 1.739 120.341 118.700 -0.164 0.000 2.727 227 N HA -0.178 4.562 4.740 0.000 0.000 0.251 227 N C 0.238 175.701 175.510 -0.079 0.000 1.040 227 N CA 1.339 54.352 53.050 -0.061 0.000 0.712 227 N CB -1.146 37.370 38.487 0.047 0.000 0.912 227 N HN 0.789 nan 8.380 nan 0.000 0.545 228 N N -2.475 116.101 118.700 -0.207 0.000 2.815 228 N HA -0.224 4.516 4.740 0.000 0.000 0.247 228 N C -0.555 174.756 175.510 -0.333 0.000 1.030 228 N CA 1.483 54.298 53.050 -0.392 0.000 0.881 228 N CB -0.895 37.166 38.487 -0.709 0.000 1.134 228 N HN 0.654 nan 8.380 nan 0.000 0.582 229 I N 0.440 120.938 120.570 -0.121 0.000 2.441 229 I HA 0.246 4.416 4.170 0.000 0.000 0.295 229 I C -0.476 175.625 176.117 -0.027 0.000 0.994 229 I CA -0.814 60.502 61.300 0.027 0.000 1.144 229 I CB 1.537 39.650 38.000 0.188 0.000 1.314 229 I HN -0.063 nan 8.210 nan 0.000 0.445 230 Y N 7.311 127.558 120.300 -0.087 0.000 2.426 230 Y HA 0.543 5.093 4.550 0.000 0.000 0.325 230 Y C -1.351 174.539 175.900 -0.016 0.000 0.989 230 Y CA -0.586 57.445 58.100 -0.115 0.000 1.284 230 Y CB 0.859 39.240 38.460 -0.131 0.000 1.104 230 Y HN 0.336 nan 8.280 nan 0.000 0.481 231 L N 5.662 126.696 121.223 -0.314 0.000 2.307 231 L HA 0.944 5.284 4.340 0.000 0.000 0.284 231 L C -0.568 176.038 176.870 -0.441 0.000 1.023 231 L CA -0.961 53.744 54.840 -0.225 0.000 0.810 231 L CB 1.573 43.603 42.059 -0.048 0.000 1.231 231 L HN 0.738 nan 8.230 nan 0.000 0.423 232 A N 2.783 125.430 122.820 -0.289 0.000 2.555 232 A HA 0.887 5.207 4.320 0.000 0.000 0.297 232 A C -1.286 176.282 177.584 -0.027 0.000 1.060 232 A CA -0.164 51.755 52.037 -0.196 0.000 0.710 232 A CB 1.770 20.571 19.000 -0.330 0.000 1.282 232 A HN 0.800 nan 8.150 nan 0.000 0.399 233 A N 1.229 124.072 122.820 0.038 0.000 2.530 233 A HA 1.013 5.333 4.320 0.000 0.000 0.288 233 A C -0.952 176.662 177.584 0.049 0.000 1.172 233 A CA -0.274 51.744 52.037 -0.031 0.000 0.733 233 A CB 1.734 20.771 19.000 0.062 0.000 1.320 233 A HN 2.158 nan 8.150 nan 0.000 0.419 234 Q N -0.957 118.809 119.800 -0.057 0.000 2.479 234 Q HA 0.576 4.916 4.340 0.000 0.000 0.276 234 Q C -1.996 174.116 176.000 0.187 0.000 0.989 234 Q CA -0.454 55.404 55.803 0.091 0.000 0.864 234 Q CB 0.982 29.737 28.738 0.028 0.000 1.444 234 Q HN 0.777 nan 8.270 nan 0.000 0.388 235 Y N 1.024 121.430 120.300 0.177 0.000 2.335 235 Y HA 0.718 5.268 4.550 0.000 0.000 0.338 235 Y C -0.967 175.008 175.900 0.125 0.000 0.977 235 Y CA -0.387 57.839 58.100 0.209 0.000 1.114 235 Y CB 2.256 40.832 38.460 0.194 0.000 1.182 235 Y HN 0.789 nan 8.280 nan 0.000 0.463 236 T N 5.979 120.638 114.554 0.175 0.000 2.906 236 T HA 0.200 4.550 4.350 0.000 0.000 0.302 236 T C -1.098 173.720 174.700 0.197 0.000 1.002 236 T CA -0.631 61.587 62.100 0.198 0.000 0.988 236 T CB 1.042 69.987 68.868 0.128 0.000 0.972 236 T HN 0.614 nan 8.240 nan 0.000 0.447 237 Q N 2.472 122.455 119.800 0.305 0.000 2.256 237 Q HA 0.662 5.002 4.340 0.000 0.000 0.257 237 Q C -0.504 175.581 176.000 0.140 0.000 0.936 237 Q CA -0.625 55.332 55.803 0.257 0.000 0.903 237 Q CB 1.010 29.930 28.738 0.305 0.000 1.263 237 Q HN 0.749 nan 8.270 nan 0.000 0.440 238 T N 0.444 115.072 114.554 0.123 0.000 2.893 238 T HA 0.483 4.833 4.350 0.000 0.000 0.293 238 T C -1.069 173.747 174.700 0.194 0.000 1.027 238 T CA -0.587 61.554 62.100 0.069 0.000 0.988 238 T CB 0.620 69.565 68.868 0.129 0.000 1.043 238 T HN 0.498 nan 8.240 nan 0.000 0.461 239 Y N 1.918 122.285 120.300 0.111 0.000 2.342 239 Y HA 0.395 4.945 4.550 0.000 0.000 0.338 239 Y C 0.930 176.836 175.900 0.009 0.000 0.965 239 Y CA -1.348 56.792 58.100 0.068 0.000 1.159 239 Y CB 1.020 39.516 38.460 0.059 0.000 1.157 239 Y HN 0.764 nan 8.280 nan 0.000 0.486 240 N N 1.385 120.200 118.700 0.192 0.000 2.725 240 N HA -0.247 4.493 4.740 0.000 0.000 0.249 240 N C 0.324 175.812 175.510 -0.037 0.000 1.103 240 N CA 0.925 54.022 53.050 0.079 0.000 0.707 240 N CB -0.794 37.672 38.487 -0.036 0.000 1.043 240 N HN 0.834 nan 8.380 nan 0.000 0.553 241 A N -1.018 121.880 122.820 0.131 0.000 2.009 241 A HA 0.164 4.485 4.320 0.000 0.000 0.197 241 A C 0.874 178.772 177.584 0.522 0.000 1.471 241 A CA 0.571 52.718 52.037 0.183 0.000 0.973 241 A CB 0.254 19.280 19.000 0.044 0.000 1.020 241 A HN 0.191 nan 8.150 nan 0.000 0.476 242 T N 1.836 116.636 114.554 0.409 0.000 2.870 242 T HA 0.313 4.663 4.350 0.000 0.000 0.300 242 T C 0.272 175.207 174.700 0.393 0.000 0.989 242 T CA -0.148 62.166 62.100 0.357 0.000 1.139 242 T CB 0.568 69.574 68.868 0.231 0.000 0.920 242 T HN 0.451 nan 8.240 nan 0.000 0.537 243 R N 2.234 122.872 120.500 0.229 0.000 2.543 243 R HA 0.347 4.687 4.340 0.000 0.000 0.277 243 R C -1.161 175.074 176.300 -0.107 0.000 1.074 243 R CA -0.252 55.808 56.100 -0.067 0.000 1.076 243 R CB 0.352 30.488 30.300 -0.275 0.000 0.993 243 R HN 0.435 nan 8.270 nan 0.000 0.459 244 V N 5.530 125.326 119.914 -0.197 0.000 2.380 244 V HA 0.333 4.453 4.120 0.000 0.000 0.268 244 V C 0.854 176.764 176.094 -0.307 0.000 1.008 244 V CA 0.157 62.357 62.300 -0.167 0.000 0.823 244 V CB 0.283 32.100 31.823 -0.009 0.000 1.053 244 V HN 1.208 nan 8.190 nan 0.000 0.446 245 G N 4.560 113.146 108.800 -0.357 0.000 2.574 245 G HA2 -0.311 3.649 3.960 0.000 0.000 0.286 245 G HA3 -0.311 3.649 3.960 0.000 0.000 0.286 245 G C 1.032 175.683 174.900 -0.414 0.000 1.212 245 G CA 0.764 45.643 45.100 -0.367 0.000 0.979 245 G HN 1.404 nan 8.290 nan 0.000 0.557 246 S N -0.291 115.248 115.700 -0.269 0.000 2.535 246 S HA 0.362 4.832 4.470 0.000 0.000 0.214 246 S C 2.346 176.943 174.600 -0.004 0.000 0.980 246 S CA 1.018 59.140 58.200 -0.130 0.000 0.907 246 S CB 0.228 63.391 63.200 -0.062 0.000 0.790 246 S HN 0.645 nan 8.310 nan 0.000 0.510 247 L N 1.265 122.434 121.223 -0.090 0.000 2.083 247 L HA 0.227 4.567 4.340 0.000 0.000 0.209 247 L C 1.791 178.665 176.870 0.006 0.000 1.083 247 L CA 1.157 55.978 54.840 -0.031 0.000 0.752 247 L CB -0.752 41.258 42.059 -0.081 0.000 0.899 247 L HN 0.694 nan 8.230 nan 0.000 0.433 248 G N -2.821 105.947 108.800 -0.053 0.000 2.384 248 G HA2 -0.048 3.913 3.960 0.000 0.000 0.113 248 G HA3 -0.048 3.913 3.960 0.000 0.000 0.113 248 G C -1.714 173.027 174.900 -0.265 0.000 1.224 248 G CA -0.690 44.318 45.100 -0.153 0.000 1.126 248 G HN -0.048 nan 8.290 nan 0.000 0.461 249 W N 0.423 121.856 121.300 0.221 0.000 2.804 249 W HA 0.724 5.384 4.660 0.000 0.000 0.352 249 W C 0.164 176.775 176.519 0.154 0.000 1.153 249 W CA -0.219 57.245 57.345 0.197 0.000 1.119 249 W CB 1.962 31.558 29.460 0.226 0.000 1.448 249 W HN 0.903 nan 8.180 nan 0.000 0.600 250 A N 1.810 124.869 122.820 0.399 0.000 2.252 250 A HA 0.203 4.523 4.320 0.000 0.000 0.309 250 A C 0.915 178.650 177.584 0.251 0.000 1.285 250 A CA -0.415 51.785 52.037 0.272 0.000 0.900 250 A CB 0.185 19.319 19.000 0.223 0.000 1.157 250 A HN 0.652 nan 8.150 nan 0.000 0.536 251 N N 1.102 119.922 118.700 0.200 0.000 2.096 251 N HA -0.155 4.585 4.740 0.000 0.000 0.195 251 N C 0.423 176.028 175.510 0.159 0.000 1.017 251 N CA 1.595 54.734 53.050 0.148 0.000 0.870 251 N CB -0.018 38.528 38.487 0.097 0.000 1.024 251 N HN 0.768 nan 8.380 nan 0.000 0.434 252 K N -0.710 119.790 120.400 0.167 0.000 2.525 252 K HA 0.566 4.886 4.320 0.000 0.000 0.254 252 K C -1.981 174.730 176.600 0.184 0.000 0.934 252 K CA -0.524 55.891 56.287 0.214 0.000 0.802 252 K CB 2.105 34.703 32.500 0.163 0.000 1.295 252 K HN -0.037 nan 8.250 nan 0.000 0.433 253 A N 3.557 126.497 122.820 0.200 0.000 2.398 253 A HA 0.417 4.737 4.320 0.000 0.000 0.301 253 A C -1.443 176.222 177.584 0.135 0.000 1.041 253 A CA -0.684 51.443 52.037 0.150 0.000 0.711 253 A CB 1.547 20.638 19.000 0.152 0.000 1.240 253 A HN 0.694 nan 8.150 nan 0.000 0.420 254 Q N 2.245 122.097 119.800 0.086 0.000 2.431 254 Q HA 0.299 4.639 4.340 0.000 0.000 0.249 254 Q C -0.981 174.951 176.000 -0.112 0.000 1.025 254 Q CA -0.623 55.193 55.803 0.022 0.000 0.835 254 Q CB 1.139 29.921 28.738 0.074 0.000 1.207 254 Q HN 0.689 nan 8.270 nan 0.000 0.490 255 N N 2.501 121.099 118.700 -0.170 0.000 2.399 255 N HA 0.508 5.248 4.740 0.000 0.000 0.295 255 N C -1.327 174.050 175.510 -0.221 0.000 1.048 255 N CA -0.281 52.681 53.050 -0.145 0.000 0.886 255 N CB 1.462 39.922 38.487 -0.046 0.000 1.185 255 N HN 0.441 nan 8.380 nan 0.000 0.487 256 F N 0.574 120.325 119.950 -0.331 0.000 2.588 256 F HA 0.359 4.886 4.527 0.000 0.000 0.318 256 F C -1.141 174.499 175.800 -0.267 0.000 1.155 256 F CA -0.603 57.219 58.000 -0.296 0.000 0.967 256 F CB 1.498 40.317 39.000 -0.301 0.000 1.236 256 F HN 0.357 nan 8.300 nan 0.000 0.455 257 E N 4.490 124.107 120.200 -0.971 0.000 2.266 257 E HA 0.822 5.172 4.350 0.000 0.000 0.268 257 E C -1.449 174.581 176.600 -0.951 0.000 0.879 257 E CA -1.419 54.506 56.400 -0.793 0.000 0.762 257 E CB 2.260 31.732 29.700 -0.381 0.000 1.199 257 E HN 0.729 nan 8.360 nan 0.000 0.422 258 A N 1.822 124.311 122.820 -0.552 0.000 2.455 258 A HA 0.679 4.999 4.320 0.000 0.000 0.300 258 A C -1.248 176.328 177.584 -0.013 0.000 1.040 258 A CA -0.609 51.285 52.037 -0.238 0.000 0.697 258 A CB 1.364 20.349 19.000 -0.024 0.000 1.265 258 A HN 0.305 nan 8.150 nan 0.000 0.407 259 V N 0.326 120.263 119.914 0.039 0.000 2.841 259 V HA 0.869 4.989 4.120 0.000 0.000 0.310 259 V C 0.001 176.173 176.094 0.131 0.000 1.090 259 V CA -0.269 62.102 62.300 0.118 0.000 0.930 259 V CB 1.831 33.744 31.823 0.151 0.000 1.014 259 V HN 1.652 nan 8.190 nan 0.000 0.425 260 A N 3.717 126.643 122.820 0.177 0.000 2.385 260 A HA 0.828 5.148 4.320 0.000 0.000 0.290 260 A C -0.833 176.883 177.584 0.221 0.000 1.094 260 A CA -0.540 51.596 52.037 0.164 0.000 0.729 260 A CB 1.357 20.433 19.000 0.127 0.000 1.194 260 A HN 0.803 nan 8.150 nan 0.000 0.442 261 Q N 0.735 120.673 119.800 0.230 0.000 2.375 261 Q HA 0.538 4.878 4.340 0.000 0.000 0.271 261 Q C -1.910 174.205 176.000 0.192 0.000 1.074 261 Q CA -0.646 55.299 55.803 0.236 0.000 0.808 261 Q CB 3.039 31.910 28.738 0.221 0.000 1.327 261 Q HN 0.731 nan 8.270 nan 0.000 0.441 262 Y N 1.207 121.504 120.300 -0.005 0.000 2.425 262 Y HA 0.314 4.864 4.550 0.000 0.000 0.344 262 Y C -1.083 174.672 175.900 -0.241 0.000 0.969 262 Y CA -0.800 57.198 58.100 -0.170 0.000 1.052 262 Y CB 1.974 40.252 38.460 -0.304 0.000 1.215 262 Y HN 0.515 nan 8.280 nan 0.000 0.451 263 Q N 5.379 124.630 119.800 -0.916 0.000 2.398 263 Q HA 0.375 4.715 4.340 0.000 0.000 0.251 263 Q C -1.845 173.641 176.000 -0.856 0.000 0.999 263 Q CA -0.198 55.218 55.803 -0.645 0.000 0.874 263 Q CB 0.054 28.515 28.738 -0.461 0.000 1.215 263 Q HN 0.555 nan 8.270 nan 0.000 0.470 264 F N 1.965 121.675 119.950 -0.400 0.000 2.410 264 F HA 0.116 4.643 4.527 0.000 0.000 0.334 264 F C 1.257 176.763 175.800 -0.490 0.000 1.134 264 F CA -0.078 57.682 58.000 -0.401 0.000 1.227 264 F CB 0.796 39.428 39.000 -0.612 0.000 1.194 264 F HN 0.596 nan 8.300 nan 0.000 0.571 265 D N 1.328 121.675 120.400 -0.089 0.000 2.144 265 D HA -0.183 4.457 4.640 0.000 0.000 0.200 265 D C 2.028 178.309 176.300 -0.032 0.000 0.978 265 D CA 1.559 55.531 54.000 -0.047 0.000 0.833 265 D CB -0.330 40.519 40.800 0.081 0.000 0.961 265 D HN 0.518 nan 8.370 nan 0.000 0.470 266 F N -1.502 118.520 119.950 0.120 0.000 2.293 266 F HA 0.228 4.755 4.527 0.000 0.000 0.300 266 F C 1.735 177.553 175.800 0.030 0.000 1.086 266 F CA 1.077 59.136 58.000 0.099 0.000 1.375 266 F CB -0.332 38.747 39.000 0.131 0.000 1.045 266 F HN 0.007 nan 8.300 nan 0.000 0.516 267 G N 0.009 108.584 108.800 -0.374 0.000 3.655 267 G HA2 -0.013 3.947 3.960 0.000 0.000 0.219 267 G HA3 -0.013 3.947 3.960 0.000 0.000 0.219 267 G C -0.530 174.167 174.900 -0.339 0.000 0.933 267 G CA -0.152 44.672 45.100 -0.460 0.000 0.856 267 G HN 0.279 nan 8.290 nan 0.000 0.523 268 L N 2.036 123.107 121.223 -0.254 0.000 2.380 268 L HA 0.757 5.097 4.340 0.000 0.000 0.273 268 L C 0.538 177.512 176.870 0.173 0.000 1.138 268 L CA -0.209 54.696 54.840 0.109 0.000 0.832 268 L CB 0.845 43.075 42.059 0.285 0.000 1.124 268 L HN 0.217 nan 8.230 nan 0.000 0.454 269 R N 5.744 126.379 120.500 0.224 0.000 2.629 269 R HA 0.438 4.778 4.340 0.000 0.000 0.275 269 R C -2.672 173.809 176.300 0.302 0.000 1.719 269 R CA -1.582 54.661 56.100 0.238 0.000 1.472 269 R CB 0.909 31.377 30.300 0.279 0.000 1.237 269 R HN 0.463 nan 8.270 nan 0.000 0.589 270 P HA 0.192 nan 4.420 nan 0.000 0.274 270 P C -1.034 176.417 177.300 0.251 0.000 1.237 270 P CA -0.028 63.189 63.100 0.196 0.000 0.793 270 P CB 0.416 32.239 31.700 0.204 0.000 0.977 271 F N 0.084 120.125 119.950 0.152 0.000 2.613 271 F HA 0.778 5.305 4.527 0.000 0.000 0.314 271 F C -1.560 174.319 175.800 0.132 0.000 1.075 271 F CA -1.506 56.575 58.000 0.136 0.000 0.945 271 F CB 1.266 40.340 39.000 0.123 0.000 1.310 271 F HN 0.078 nan 8.300 nan 0.000 0.467 272 L N 2.575 123.997 121.223 0.331 0.000 2.563 272 L HA 0.843 5.184 4.340 0.000 0.000 0.259 272 L C -1.159 175.870 176.870 0.266 0.000 1.034 272 L CA -0.725 54.250 54.840 0.226 0.000 0.899 272 L CB 0.578 42.709 42.059 0.121 0.000 1.159 272 L HN 1.087 nan 8.230 nan 0.000 0.456 273 A N 3.332 126.348 122.820 0.327 0.000 2.281 273 A HA 0.850 5.170 4.320 0.000 0.000 0.329 273 A C -1.782 175.943 177.584 0.234 0.000 1.122 273 A CA -0.425 51.755 52.037 0.240 0.000 0.850 273 A CB 1.104 20.228 19.000 0.208 0.000 1.207 273 A HN 0.775 nan 8.150 nan 0.000 0.495 274 Y N 0.068 120.354 120.300 -0.024 0.000 2.441 274 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 274 Y C -1.980 173.806 175.900 -0.190 0.000 1.061 274 Y CA -1.200 56.856 58.100 -0.073 0.000 1.032 274 Y CB 1.145 39.628 38.460 0.039 0.000 1.266 274 Y HN 0.604 nan 8.280 nan 0.000 0.441 275 L N 4.805 125.529 121.223 -0.832 0.000 2.309 275 L HA 0.734 5.074 4.340 0.000 0.000 0.261 275 L C -1.019 175.357 176.870 -0.823 0.000 1.021 275 L CA -0.670 53.664 54.840 -0.843 0.000 0.823 275 L CB 2.399 43.953 42.059 -0.841 0.000 1.366 275 L HN 0.715 nan 8.230 nan 0.000 0.423 276 Q N 0.217 119.730 119.800 -0.480 0.000 2.403 276 Q HA 0.503 4.843 4.340 0.000 0.000 0.267 276 Q C -1.764 174.158 176.000 -0.131 0.000 0.991 276 Q CA -0.284 55.369 55.803 -0.251 0.000 0.906 276 Q CB 1.970 30.587 28.738 -0.200 0.000 1.422 276 Q HN 0.502 nan 8.270 nan 0.000 0.400 277 S N 3.567 119.235 115.700 -0.052 0.000 2.293 277 S HA 0.329 4.799 4.470 0.000 0.000 0.154 277 S C -1.279 173.340 174.600 0.031 0.000 1.602 277 S CA -0.542 57.650 58.200 -0.013 0.000 1.260 277 S CB 0.284 63.485 63.200 0.001 0.000 1.270 277 S HN 0.456 nan 8.310 nan 0.000 0.416 278 K N 2.019 122.432 120.400 0.021 0.000 2.378 278 K HA 0.276 4.596 4.320 0.000 0.000 0.288 278 K C 0.584 177.214 176.600 0.050 0.000 1.057 278 K CA -0.133 56.176 56.287 0.037 0.000 0.971 278 K CB 0.824 33.342 32.500 0.030 0.000 0.975 278 K HN 0.564 nan 8.250 nan 0.000 0.475 279 G N 4.047 112.876 108.800 0.047 0.000 2.356 279 G HA2 0.134 4.094 3.960 0.000 0.000 0.312 279 G HA3 0.134 4.094 3.960 0.000 0.000 0.312 279 G C -0.218 174.689 174.900 0.012 0.000 1.096 279 G CA -0.588 44.544 45.100 0.053 0.000 0.950 279 G HN 0.325 nan 8.290 nan 0.000 0.428 280 K N 1.902 122.328 120.400 0.045 0.000 2.118 280 K HA 0.169 4.489 4.320 0.000 0.000 0.264 280 K C 0.556 177.173 176.600 0.027 0.000 1.000 280 K CA -1.095 55.210 56.287 0.030 0.000 0.929 280 K CB 0.721 33.251 32.500 0.050 0.000 1.021 280 K HN 0.508 nan 8.250 nan 0.000 0.463 281 N N 2.191 120.899 118.700 0.013 0.000 3.044 281 N HA -0.207 4.533 4.740 0.000 0.000 0.308 281 N C 0.544 176.079 175.510 0.042 0.000 1.097 281 N CA 0.242 53.303 53.050 0.017 0.000 0.828 281 N CB -0.314 38.181 38.487 0.013 0.000 0.968 281 N HN 0.459 nan 8.380 nan 0.000 0.623 282 L N 1.281 122.535 121.223 0.051 0.000 2.240 282 L HA 0.114 4.454 4.340 0.000 0.000 0.211 282 L C 1.636 178.588 176.870 0.137 0.000 1.106 282 L CA 0.654 55.555 54.840 0.101 0.000 0.793 282 L CB -0.673 41.445 42.059 0.098 0.000 0.927 282 L HN 0.698 nan 8.230 nan 0.000 0.446 283 G N 0.085 108.962 108.800 0.127 0.000 2.756 283 G HA2 -0.275 3.686 3.960 0.000 0.000 0.678 283 G HA3 -0.275 3.686 3.960 0.000 0.000 0.678 283 G C 0.232 175.240 174.900 0.180 0.000 1.349 283 G CA -0.086 45.085 45.100 0.118 0.000 0.847 283 G HN 0.370 nan 8.290 nan 0.000 0.548 284 R N -1.008 119.554 120.500 0.104 0.000 3.532 284 R HA -0.018 4.322 4.340 0.000 0.000 0.284 284 R C 1.211 177.448 176.300 -0.104 0.000 1.140 284 R CA 2.035 58.178 56.100 0.073 0.000 0.768 284 R CB -1.584 28.830 30.300 0.190 0.000 1.252 284 R HN 2.949 nan 8.270 nan 0.000 0.454 285 G N -1.131 107.592 108.800 -0.129 0.000 2.289 285 G HA2 -0.318 3.642 3.960 0.000 0.000 0.280 285 G HA3 -0.318 3.642 3.960 0.000 0.000 0.280 285 G C -0.234 174.377 174.900 -0.482 0.000 1.089 285 G CA 0.474 45.412 45.100 -0.271 0.000 0.939 285 G HN 0.507 nan 8.290 nan 0.000 0.499 286 Y N -0.997 119.302 120.300 -0.003 0.000 3.087 286 Y HA 0.217 4.767 4.550 0.000 0.000 0.227 286 Y C 1.496 177.316 175.900 -0.134 0.000 1.015 286 Y CA 0.529 58.590 58.100 -0.064 0.000 1.399 286 Y CB 0.111 38.526 38.460 -0.074 0.000 1.483 286 Y HN 0.357 nan 8.280 nan 0.000 0.420 287 D N 0.132 120.568 120.400 0.060 0.000 3.455 287 D HA -0.213 4.427 4.640 0.000 0.000 0.216 287 D C -1.079 175.168 176.300 -0.088 0.000 1.510 287 D CA 1.251 55.244 54.000 -0.011 0.000 1.128 287 D CB -1.034 39.759 40.800 -0.012 0.000 0.680 287 D HN 0.178 nan 8.370 nan 0.000 0.828 288 D N 2.429 122.786 120.400 -0.071 0.000 2.398 288 D HA 0.254 4.894 4.640 0.000 0.000 0.250 288 D C 0.148 176.365 176.300 -0.139 0.000 1.287 288 D CA 0.733 54.683 54.000 -0.083 0.000 0.992 288 D CB 0.161 40.941 40.800 -0.034 0.000 1.071 288 D HN 0.098 nan 8.370 nan 0.000 0.514 289 E N 1.246 121.283 120.200 -0.272 0.000 2.299 289 E HA 0.297 4.647 4.350 0.000 0.000 0.265 289 E C -0.720 175.792 176.600 -0.147 0.000 0.911 289 E CA -0.855 55.343 56.400 -0.338 0.000 0.789 289 E CB 1.571 30.684 29.700 -0.978 0.000 1.246 289 E HN 0.166 nan 8.360 nan 0.000 0.427 290 D N 1.309 121.727 120.400 0.029 0.000 2.277 290 D HA 0.208 4.848 4.640 0.000 0.000 0.249 290 D C 1.073 177.537 176.300 0.274 0.000 1.134 290 D CA -0.103 53.970 54.000 0.123 0.000 0.863 290 D CB 0.978 41.844 40.800 0.110 0.000 1.143 290 D HN 0.309 nan 8.370 nan 0.000 0.458 291 I N 1.324 122.030 120.570 0.227 0.000 2.584 291 I HA 0.003 4.173 4.170 0.000 0.000 0.255 291 I C 0.304 176.477 176.117 0.094 0.000 1.145 291 I CA 0.608 62.031 61.300 0.205 0.000 1.462 291 I CB 0.137 38.226 38.000 0.147 0.000 1.102 291 I HN 0.192 nan 8.210 nan 0.000 0.433 292 L N 0.151 121.424 121.223 0.085 0.000 2.612 292 L HA 0.471 4.811 4.340 0.000 0.000 0.256 292 L C -1.264 175.650 176.870 0.073 0.000 0.949 292 L CA -0.466 54.424 54.840 0.084 0.000 0.867 292 L CB 1.824 43.926 42.059 0.073 0.000 1.417 292 L HN -0.057 nan 8.230 nan 0.000 0.414 293 K N 3.618 124.100 120.400 0.136 0.000 2.592 293 K HA 0.545 4.866 4.320 0.000 0.000 0.265 293 K C -2.301 174.450 176.600 0.251 0.000 1.006 293 K CA -0.543 55.810 56.287 0.109 0.000 0.907 293 K CB 1.168 33.748 32.500 0.134 0.000 1.309 293 K HN 0.619 nan 8.250 nan 0.000 0.452 294 Y N -0.336 120.014 120.300 0.084 0.000 2.558 294 Y HA 0.560 5.110 4.550 0.000 0.000 0.333 294 Y C -1.572 174.467 175.900 0.232 0.000 1.125 294 Y CA -1.274 56.900 58.100 0.123 0.000 1.039 294 Y CB 0.937 39.416 38.460 0.032 0.000 1.331 294 Y HN 0.005 nan 8.280 nan 0.000 0.456 295 V N 2.464 122.591 119.914 0.355 0.000 2.567 295 V HA 0.374 4.494 4.120 0.000 0.000 0.289 295 V C -0.931 175.376 176.094 0.354 0.000 1.049 295 V CA -0.028 62.453 62.300 0.301 0.000 0.969 295 V CB 1.495 33.422 31.823 0.174 0.000 0.995 295 V HN 0.830 nan 8.190 nan 0.000 0.471 296 D N 2.956 123.563 120.400 0.345 0.000 2.620 296 D HA 0.599 5.239 4.640 0.000 0.000 0.252 296 D C -1.314 175.234 176.300 0.414 0.000 1.207 296 D CA -0.101 54.167 54.000 0.447 0.000 0.884 296 D CB 1.776 42.913 40.800 0.561 0.000 1.262 296 D HN 0.262 nan 8.370 nan 0.000 0.552 297 V N 3.111 123.191 119.914 0.276 0.000 2.623 297 V HA 0.976 5.096 4.120 0.000 0.000 0.304 297 V C 0.696 176.651 176.094 -0.233 0.000 1.054 297 V CA -0.238 62.033 62.300 -0.048 0.000 0.882 297 V CB 1.331 33.105 31.823 -0.081 0.000 1.002 297 V HN 0.702 nan 8.190 nan 0.000 0.424 298 G N 2.545 110.699 108.800 -1.076 0.000 2.726 298 G HA2 0.940 4.900 3.960 0.000 0.000 0.198 298 G HA3 0.940 4.900 3.960 0.000 0.000 0.198 298 G C -1.139 173.304 174.900 -0.762 0.000 1.195 298 G CA 0.083 44.798 45.100 -0.641 0.000 0.951 298 G HN 1.589 nan 8.290 nan 0.000 0.532 299 A N -0.913 121.836 122.820 -0.119 0.000 2.572 299 A HA 0.654 4.974 4.320 0.000 0.000 0.303 299 A C -0.671 177.114 177.584 0.335 0.000 1.059 299 A CA -0.103 52.026 52.037 0.154 0.000 0.788 299 A CB 0.704 19.763 19.000 0.097 0.000 1.282 299 A HN 1.129 nan 8.150 nan 0.000 0.397 300 T N 1.903 116.632 114.554 0.291 0.000 2.845 300 T HA 0.518 4.868 4.350 0.000 0.000 0.288 300 T C -0.631 174.015 174.700 -0.090 0.000 0.980 300 T CA 0.138 62.263 62.100 0.042 0.000 1.071 300 T CB 0.667 69.368 68.868 -0.277 0.000 0.941 300 T HN 0.609 nan 8.240 nan 0.000 0.487 301 Y N 2.544 122.702 120.300 -0.237 0.000 2.341 301 Y HA 0.478 5.028 4.550 0.000 0.000 0.337 301 Y C -1.424 174.208 175.900 -0.447 0.000 1.014 301 Y CA -1.450 56.483 58.100 -0.277 0.000 1.111 301 Y CB 0.836 39.155 38.460 -0.235 0.000 1.194 301 Y HN 0.604 nan 8.280 nan 0.000 0.462 302 Y N 7.433 127.282 120.300 -0.750 0.000 2.478 302 Y HA 0.250 4.800 4.550 0.000 0.000 0.329 302 Y C 0.210 175.728 175.900 -0.638 0.000 0.967 302 Y CA -0.834 56.994 58.100 -0.453 0.000 1.255 302 Y CB 0.227 38.521 38.460 -0.276 0.000 1.103 302 Y HN 0.687 nan 8.280 nan 0.000 0.497 303 F N 1.268 121.186 119.950 -0.054 0.000 2.069 303 F HA -0.228 4.299 4.527 0.000 0.000 0.298 303 F C 0.893 176.730 175.800 0.062 0.000 1.113 303 F CA 1.524 59.590 58.000 0.109 0.000 1.214 303 F CB -0.181 38.951 39.000 0.220 0.000 0.978 303 F HN 0.567 nan 8.300 nan 0.000 0.474 304 N N -2.597 116.277 118.700 0.290 0.000 3.517 304 N HA 0.171 4.911 4.740 0.000 0.000 0.329 304 N C -0.460 175.123 175.510 0.122 0.000 1.569 304 N CA -0.863 52.277 53.050 0.150 0.000 0.852 304 N CB 0.395 38.963 38.487 0.136 0.000 1.955 304 N HN -0.241 nan 8.380 nan 0.000 0.555 305 K N -0.835 119.591 120.400 0.044 0.000 2.525 305 K HA 0.200 4.520 4.320 0.000 0.000 0.192 305 K C 0.149 176.751 176.600 0.003 0.000 1.029 305 K CA 0.809 57.098 56.287 0.002 0.000 1.029 305 K CB -0.368 32.108 32.500 -0.041 0.000 0.814 305 K HN 0.395 nan 8.250 nan 0.000 0.503 306 N N -0.747 117.965 118.700 0.020 0.000 2.460 306 N HA 0.072 4.812 4.740 0.000 0.000 0.193 306 N C -0.297 175.168 175.510 -0.074 0.000 1.080 306 N CA -0.005 52.992 53.050 -0.088 0.000 0.869 306 N CB 0.437 38.887 38.487 -0.062 0.000 1.201 306 N HN -0.040 nan 8.380 nan 0.000 0.457 307 M N 0.782 120.446 119.600 0.107 0.000 2.456 307 M HA 0.491 4.971 4.480 0.000 0.000 0.324 307 M C -1.309 175.224 176.300 0.388 0.000 1.124 307 M CA -0.785 54.621 55.300 0.176 0.000 0.959 307 M CB 1.670 34.302 32.600 0.053 0.000 1.692 307 M HN 0.087 nan 8.290 nan 0.000 0.444 308 S N 1.709 117.648 115.700 0.399 0.000 2.596 308 S HA 0.896 5.366 4.470 0.000 0.000 0.270 308 S C -0.955 173.914 174.600 0.447 0.000 1.155 308 S CA -0.712 57.759 58.200 0.452 0.000 0.827 308 S CB 1.936 65.266 63.200 0.217 0.000 1.130 308 S HN 0.834 nan 8.310 nan 0.000 0.467 309 T N 1.054 115.847 114.554 0.399 0.000 2.894 309 T HA 0.749 5.099 4.350 0.000 0.000 0.309 309 T C -2.189 172.663 174.700 0.253 0.000 1.208 309 T CA -0.553 61.724 62.100 0.295 0.000 1.016 309 T CB 1.196 70.289 68.868 0.375 0.000 1.192 309 T HN 1.310 nan 8.240 nan 0.000 0.491 310 Y N 0.189 120.562 120.300 0.121 0.000 2.624 310 Y HA 0.806 5.356 4.550 0.000 0.000 0.334 310 Y C -2.000 173.994 175.900 0.157 0.000 1.155 310 Y CA -1.196 56.978 58.100 0.124 0.000 1.046 310 Y CB 0.574 39.099 38.460 0.108 0.000 1.316 310 Y HN 0.413 nan 8.280 nan 0.000 0.457 311 V N 2.228 122.382 119.914 0.401 0.000 2.628 311 V HA 0.540 4.660 4.120 0.000 0.000 0.306 311 V C -1.350 175.069 176.094 0.541 0.000 1.045 311 V CA -0.406 62.111 62.300 0.362 0.000 0.905 311 V CB 1.749 33.717 31.823 0.241 0.000 0.997 311 V HN 0.823 nan 8.190 nan 0.000 0.436 312 D N 2.315 123.038 120.400 0.539 0.000 2.736 312 D HA 0.266 4.906 4.640 0.000 0.000 0.243 312 D C -1.805 174.851 176.300 0.592 0.000 1.304 312 D CA -0.325 54.071 54.000 0.658 0.000 0.934 312 D CB 1.414 42.561 40.800 0.579 0.000 1.382 312 D HN 0.393 nan 8.370 nan 0.000 0.571 313 Y N 3.328 123.862 120.300 0.391 0.000 2.478 313 Y HA 0.295 4.845 4.550 0.000 0.000 0.329 313 Y C -0.114 175.866 175.900 0.134 0.000 0.967 313 Y CA -0.908 57.322 58.100 0.216 0.000 1.255 313 Y CB 0.834 39.373 38.460 0.132 0.000 1.103 313 Y HN 0.205 nan 8.280 nan 0.000 0.497 314 K N 7.104 127.531 120.400 0.045 0.000 2.310 314 K HA 0.324 4.644 4.320 0.000 0.000 0.290 314 K C -0.876 175.761 176.600 0.062 0.000 1.077 314 K CA -0.121 56.054 56.287 -0.186 0.000 0.922 314 K CB 0.110 31.998 32.500 -1.020 0.000 1.057 314 K HN 0.738 nan 8.250 nan 0.000 0.479 315 I N 4.674 125.385 120.570 0.235 0.000 2.276 315 I HA 0.037 4.207 4.170 0.000 0.000 0.290 315 I C 0.052 176.271 176.117 0.171 0.000 1.109 315 I CA -0.675 60.757 61.300 0.220 0.000 1.229 315 I CB 0.375 38.477 38.000 0.170 0.000 1.452 315 I HN 0.527 nan 8.210 nan 0.000 0.497 316 N N 6.273 125.019 118.700 0.075 0.000 2.405 316 N HA 0.145 4.885 4.740 0.000 0.000 0.260 316 N C 0.682 176.256 175.510 0.106 0.000 1.152 316 N CA 0.118 53.212 53.050 0.073 0.000 0.948 316 N CB 0.998 39.459 38.487 -0.043 0.000 1.111 316 N HN 0.548 nan 8.380 nan 0.000 0.485 317 L N 3.020 124.336 121.223 0.156 0.000 2.599 317 L HA 0.136 4.476 4.340 0.000 0.000 0.230 317 L C 0.644 177.578 176.870 0.107 0.000 1.141 317 L CA 0.068 54.986 54.840 0.128 0.000 0.877 317 L CB -0.123 42.030 42.059 0.156 0.000 1.009 317 L HN 0.361 nan 8.230 nan 0.000 0.447 318 L N 0.745 122.029 121.223 0.101 0.000 2.453 318 L HA 0.030 4.370 4.340 0.000 0.000 0.272 318 L C -0.121 176.790 176.870 0.068 0.000 1.182 318 L CA -0.029 54.863 54.840 0.087 0.000 0.858 318 L CB 0.257 42.360 42.059 0.074 0.000 1.120 318 L HN 0.033 nan 8.230 nan 0.000 0.474 319 D N 1.303 121.747 120.400 0.073 0.000 2.283 319 D HA 0.144 4.784 4.640 0.000 0.000 0.248 319 D C -0.498 175.838 176.300 0.061 0.000 1.072 319 D CA -0.287 53.751 54.000 0.062 0.000 0.929 319 D CB 0.985 41.824 40.800 0.064 0.000 1.182 319 D HN 0.381 nan 8.370 nan 0.000 0.433 320 D N -0.019 120.410 120.400 0.048 0.000 2.317 320 D HA 0.352 4.992 4.640 0.000 0.000 0.252 320 D C -0.623 175.711 176.300 0.057 0.000 1.174 320 D CA -0.171 53.855 54.000 0.042 0.000 0.866 320 D CB 0.134 40.951 40.800 0.029 0.000 1.127 320 D HN 0.469 nan 8.370 nan 0.000 0.467 321 N N 0.406 119.150 118.700 0.073 0.000 3.106 321 N HA 0.209 4.949 4.740 0.000 0.000 0.253 321 N C 0.409 175.991 175.510 0.120 0.000 1.506 321 N CA -0.966 52.143 53.050 0.098 0.000 0.876 321 N CB 0.923 39.484 38.487 0.124 0.000 1.452 321 N HN 0.068 nan 8.380 nan 0.000 0.542 322 R N -0.897 119.694 120.500 0.152 0.000 2.096 322 R HA -0.142 4.199 4.340 0.000 0.000 0.240 322 R C 1.390 177.849 176.300 0.265 0.000 1.139 322 R CA 1.809 58.020 56.100 0.185 0.000 0.952 322 R CB -0.548 29.866 30.300 0.190 0.000 0.854 322 R HN 0.618 nan 8.270 nan 0.000 0.436 323 F N 1.367 121.426 119.950 0.182 0.000 2.126 323 F HA -0.182 4.345 4.527 0.000 0.000 0.299 323 F C 2.237 178.016 175.800 -0.034 0.000 1.096 323 F CA 2.061 60.102 58.000 0.067 0.000 1.255 323 F CB -0.529 38.503 39.000 0.054 0.000 0.997 323 F HN 0.099 nan 8.300 nan 0.000 0.479 324 T N -2.317 112.212 114.554 -0.041 0.000 3.194 324 T HA 0.161 4.511 4.350 0.000 0.000 0.251 324 T C 1.748 176.380 174.700 -0.113 0.000 1.132 324 T CA 0.224 62.237 62.100 -0.145 0.000 1.028 324 T CB -0.160 68.704 68.868 -0.007 0.000 0.976 324 T HN 0.345 nan 8.240 nan 0.000 0.535 325 R N -0.039 120.418 120.500 -0.073 0.000 2.197 325 R HA 0.190 4.530 4.340 0.000 0.000 0.188 325 R C 1.640 177.905 176.300 -0.059 0.000 1.015 325 R CA 0.464 56.535 56.100 -0.047 0.000 1.132 325 R CB 0.038 30.340 30.300 0.004 0.000 1.134 325 R HN 0.221 nan 8.270 nan 0.000 0.560 326 D N 1.474 121.862 120.400 -0.020 0.000 2.116 326 D HA -0.154 4.486 4.640 0.000 0.000 0.193 326 D C 1.661 177.897 176.300 -0.107 0.000 0.998 326 D CA 1.786 55.785 54.000 -0.003 0.000 0.836 326 D CB -0.159 40.725 40.800 0.139 0.000 0.951 326 D HN 0.262 nan 8.370 nan 0.000 0.449 327 A N -0.274 122.388 122.820 -0.262 0.000 1.968 327 A HA 0.267 4.587 4.320 0.000 0.000 0.217 327 A C 1.764 179.191 177.584 -0.261 0.000 1.169 327 A CA 1.565 53.391 52.037 -0.352 0.000 0.638 327 A CB -0.465 18.138 19.000 -0.660 0.000 0.812 327 A HN 0.355 nan 8.150 nan 0.000 0.446 328 G N -0.830 107.842 108.800 -0.213 0.000 2.248 328 G HA2 -0.183 3.777 3.960 0.000 0.000 0.263 328 G HA3 -0.183 3.777 3.960 0.000 0.000 0.263 328 G C -0.131 174.668 174.900 -0.169 0.000 1.082 328 G CA 0.166 45.172 45.100 -0.155 0.000 0.863 328 G HN 0.494 nan 8.290 nan 0.000 0.495 329 I N 0.603 121.058 120.570 -0.193 0.000 2.304 329 I HA 0.128 4.298 4.170 0.000 0.000 0.291 329 I C 0.782 176.832 176.117 -0.112 0.000 1.018 329 I CA -0.978 60.220 61.300 -0.169 0.000 1.260 329 I CB 0.976 38.851 38.000 -0.208 0.000 1.390 329 I HN 0.213 nan 8.210 nan 0.000 0.475 330 N N 4.522 123.163 118.700 -0.097 0.000 2.315 330 N HA -0.115 4.625 4.740 0.000 0.000 0.270 330 N C 1.129 176.598 175.510 -0.069 0.000 1.329 330 N CA 0.535 53.538 53.050 -0.079 0.000 0.860 330 N CB 0.635 39.071 38.487 -0.085 0.000 1.095 330 N HN 0.712 nan 8.380 nan 0.000 0.487 331 T N -1.089 113.436 114.554 -0.047 0.000 3.086 331 T HA 0.133 4.483 4.350 0.000 0.000 0.250 331 T C 0.105 174.789 174.700 -0.026 0.000 1.074 331 T CA -0.229 61.856 62.100 -0.024 0.000 0.988 331 T CB 0.021 68.888 68.868 -0.002 0.000 0.988 331 T HN 0.328 nan 8.240 nan 0.000 0.530 332 D N 2.036 122.409 120.400 -0.046 0.000 2.340 332 D HA 0.353 4.993 4.640 0.000 0.000 0.251 332 D C -0.586 175.662 176.300 -0.086 0.000 1.080 332 D CA -0.420 53.553 54.000 -0.044 0.000 0.971 332 D CB 1.041 41.820 40.800 -0.035 0.000 1.137 332 D HN 0.187 nan 8.370 nan 0.000 0.475 333 D N -0.071 120.287 120.400 -0.071 0.000 2.344 333 D HA 0.418 5.058 4.640 0.000 0.000 0.244 333 D C -0.037 176.149 176.300 -0.191 0.000 1.134 333 D CA 0.076 54.005 54.000 -0.118 0.000 0.930 333 D CB 0.972 41.749 40.800 -0.039 0.000 1.175 333 D HN 0.193 nan 8.370 nan 0.000 0.437 334 I N 0.137 120.509 120.570 -0.329 0.000 2.686 334 I HA 0.360 4.530 4.170 0.000 0.000 0.295 334 I C -0.998 174.911 176.117 -0.347 0.000 1.114 334 I CA -1.072 60.022 61.300 -0.343 0.000 1.038 334 I CB 2.267 39.973 38.000 -0.489 0.000 1.238 334 I HN -0.087 nan 8.210 nan 0.000 0.420 335 V N 4.010 123.820 119.914 -0.173 0.000 2.531 335 V HA 0.701 4.821 4.120 0.000 0.000 0.301 335 V C -0.068 176.086 176.094 0.100 0.000 1.034 335 V CA -0.422 61.849 62.300 -0.048 0.000 0.865 335 V CB 1.822 33.551 31.823 -0.156 0.000 0.995 335 V HN 0.852 nan 8.190 nan 0.000 0.424 336 A N 5.160 128.083 122.820 0.170 0.000 2.305 336 A HA 0.859 5.180 4.320 0.000 0.000 0.322 336 A C -1.000 176.664 177.584 0.133 0.000 1.187 336 A CA -0.464 51.624 52.037 0.085 0.000 0.825 336 A CB 1.105 20.077 19.000 -0.048 0.000 1.164 336 A HN 0.850 nan 8.150 nan 0.000 0.498 337 L N 3.131 124.381 121.223 0.045 0.000 2.324 337 L HA 0.667 5.007 4.340 0.000 0.000 0.274 337 L C 0.341 177.063 176.870 -0.247 0.000 1.012 337 L CA 0.150 54.968 54.840 -0.038 0.000 0.859 337 L CB 1.047 43.182 42.059 0.127 0.000 1.224 337 L HN 0.717 nan 8.230 nan 0.000 0.429 338 G N 4.094 112.441 108.800 -0.755 0.000 2.389 338 G HA2 0.576 4.536 3.960 0.000 0.000 0.328 338 G HA3 0.576 4.536 3.960 0.000 0.000 0.328 338 G C -1.745 172.894 174.900 -0.435 0.000 1.133 338 G CA -0.472 44.121 45.100 -0.845 0.000 0.891 338 G HN 0.555 nan 8.290 nan 0.000 0.485 339 L N 2.365 123.493 121.223 -0.158 0.000 2.491 339 L HA 0.634 4.974 4.340 0.000 0.000 0.267 339 L C -1.129 175.763 176.870 0.036 0.000 0.971 339 L CA -0.731 54.107 54.840 -0.004 0.000 0.857 339 L CB 2.095 44.160 42.059 0.010 0.000 1.226 339 L HN 0.329 nan 8.230 nan 0.000 0.408 340 V N 5.160 125.137 119.914 0.105 0.000 2.447 340 V HA 0.353 4.473 4.120 0.000 0.000 0.292 340 V C -0.762 175.416 176.094 0.140 0.000 1.021 340 V CA -0.694 61.669 62.300 0.105 0.000 0.850 340 V CB 1.151 33.050 31.823 0.127 0.000 1.005 340 V HN 0.694 nan 8.190 nan 0.000 0.426 341 Y N 5.282 125.598 120.300 0.027 0.000 2.301 341 Y HA 0.667 5.217 4.550 0.000 0.000 0.325 341 Y C 0.234 176.186 175.900 0.086 0.000 1.203 341 Y CA 0.051 58.182 58.100 0.052 0.000 1.255 341 Y CB 1.127 39.606 38.460 0.033 0.000 1.232 341 Y HN 0.786 nan 8.280 nan 0.000 0.501 342 Q N 5.083 124.413 119.800 -0.783 0.000 2.648 342 Q HA 0.550 4.890 4.340 0.000 0.000 0.300 342 Q C -1.993 173.693 176.000 -0.523 0.000 0.954 342 Q CA -0.893 54.629 55.803 -0.469 0.000 0.757 342 Q CB 2.828 31.433 28.738 -0.222 0.000 1.482 342 Q HN 0.758 nan 8.270 nan 0.000 0.437 343 F N 0.000 119.788 119.950 -0.269 0.000 2.286 343 F HA 0.000 4.527 4.527 0.000 0.000 0.279 343 F CA 0.000 57.932 58.000 -0.114 0.000 1.383 343 F CB 0.000 39.013 39.000 0.022 0.000 1.145 343 F HN 0.000 nan 8.300 nan 0.000 0.574