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_B 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 0.000 177.695 177.584 0.185 0.000 1.274 1 A CA 0.000 52.155 52.037 0.197 0.000 0.836 1 A CB 0.000 19.161 19.000 0.269 0.000 0.831 2 E N 2.691 122.964 120.200 0.121 0.000 2.341 2 E HA 0.177 4.528 4.350 0.002 0.000 0.256 2 E C 0.629 177.303 176.600 0.124 0.000 1.125 2 E CA 0.403 56.873 56.400 0.116 0.000 0.939 2 E CB 0.067 29.810 29.700 0.072 0.000 0.991 2 E HN 0.687 nan 8.360 nan 0.000 0.458 3 I N 2.371 123.037 120.570 0.159 0.000 4.018 3 I HA 0.287 4.458 4.170 0.002 0.000 0.337 3 I C -0.547 175.688 176.117 0.198 0.000 1.327 3 I CA -0.475 60.917 61.300 0.153 0.000 1.100 3 I CB 0.278 38.373 38.000 0.158 0.000 1.025 3 I HN 0.296 nan 8.210 nan 0.000 0.396 4 Y N 1.802 122.124 120.300 0.037 0.000 2.399 4 Y HA 0.568 5.119 4.550 0.002 0.000 0.327 4 Y C -1.665 174.245 175.900 0.017 0.000 1.111 4 Y CA -0.999 57.112 58.100 0.019 0.000 1.047 4 Y CB 1.300 39.763 38.460 0.005 0.000 1.259 4 Y HN 0.115 nan 8.280 nan 0.000 0.434 5 N N 5.750 124.238 118.700 -0.352 0.000 2.599 5 N HA 0.325 5.066 4.740 0.002 0.000 0.283 5 N C -2.171 173.139 175.510 -0.333 0.000 1.160 5 N CA -0.448 52.480 53.050 -0.204 0.000 0.869 5 N CB 1.404 39.846 38.487 -0.076 0.000 1.448 5 N HN 0.783 nan 8.380 nan 0.000 0.535 6 K N 2.282 122.508 120.400 -0.289 0.000 2.583 6 K HA 0.184 4.505 4.320 0.002 0.000 0.260 6 K C -1.306 175.264 176.600 -0.051 0.000 0.931 6 K CA -0.370 55.771 56.287 -0.243 0.000 0.849 6 K CB 0.743 32.956 32.500 -0.478 0.000 1.347 6 K HN 0.375 nan 8.250 nan 0.000 0.425 7 D N 3.086 123.470 120.400 -0.026 0.000 2.692 7 D HA -0.227 4.414 4.640 0.002 0.000 0.233 7 D C 0.761 177.085 176.300 0.040 0.000 1.172 7 D CA 2.114 56.123 54.000 0.016 0.000 0.636 7 D CB -0.985 39.836 40.800 0.034 0.000 1.028 7 D HN 1.074 nan 8.370 nan 0.000 0.419 8 G N -0.003 108.815 108.800 0.030 0.000 2.377 8 G HA2 -0.414 3.547 3.960 0.002 0.000 0.250 8 G HA3 -0.414 3.547 3.960 0.002 0.000 0.250 8 G C 0.349 175.291 174.900 0.071 0.000 1.039 8 G CA 0.581 45.707 45.100 0.043 0.000 0.625 8 G HN 0.627 nan 8.290 nan 0.000 0.526 9 N N 1.285 120.049 118.700 0.107 0.000 2.514 9 N HA 0.511 5.252 4.740 0.002 0.000 0.277 9 N C -0.024 175.606 175.510 0.201 0.000 1.126 9 N CA 0.243 53.381 53.050 0.146 0.000 0.978 9 N CB 0.358 38.941 38.487 0.160 0.000 1.106 9 N HN 0.710 nan 8.380 nan 0.000 0.461 10 K N 1.913 122.417 120.400 0.173 0.000 2.422 10 K HA 0.615 4.936 4.320 0.002 0.000 0.251 10 K C -1.680 175.026 176.600 0.177 0.000 0.933 10 K CA -1.048 55.357 56.287 0.197 0.000 0.798 10 K CB 1.893 34.457 32.500 0.107 0.000 1.238 10 K HN 0.335 nan 8.250 nan 0.000 0.428 11 L N 1.861 123.209 121.223 0.209 0.000 2.406 11 L HA 0.400 4.741 4.340 0.002 0.000 0.272 11 L C -1.723 175.249 176.870 0.169 0.000 0.980 11 L CA -0.184 54.740 54.840 0.139 0.000 0.831 11 L CB 1.810 43.884 42.059 0.025 0.000 1.253 11 L HN 0.808 nan 8.230 nan 0.000 0.406 12 D N 4.652 125.161 120.400 0.182 0.000 2.349 12 D HA 0.313 4.954 4.640 0.002 0.000 0.232 12 D C -1.369 175.126 176.300 0.326 0.000 1.071 12 D CA -0.227 53.889 54.000 0.194 0.000 0.832 12 D CB 1.594 42.451 40.800 0.095 0.000 1.086 12 D HN 0.472 nan 8.370 nan 0.000 0.504 13 L N 6.443 127.875 121.223 0.348 0.000 2.280 13 L HA 0.485 4.826 4.340 0.002 0.000 0.287 13 L C -1.572 175.564 176.870 0.445 0.000 1.023 13 L CA -0.556 54.546 54.840 0.436 0.000 0.819 13 L CB 0.480 42.760 42.059 0.369 0.000 1.212 13 L HN 0.344 nan 8.230 nan 0.000 0.420 14 Y N 3.091 123.398 120.300 0.012 0.000 2.581 14 Y HA 1.018 5.569 4.550 0.002 0.000 0.345 14 Y C -0.218 175.244 175.900 -0.730 0.000 1.036 14 Y CA -0.951 56.856 58.100 -0.487 0.000 1.042 14 Y CB 1.460 39.740 38.460 -0.301 0.000 1.289 14 Y HN 0.776 nan 8.280 nan 0.000 0.471 15 G N 1.275 109.235 108.800 -1.400 0.000 2.342 15 G HA2 0.558 4.520 3.960 0.002 0.000 0.297 15 G HA3 0.558 4.520 3.960 0.002 0.000 0.297 15 G C -2.241 172.328 174.900 -0.551 0.000 1.313 15 G CA -0.973 43.623 45.100 -0.840 0.000 0.830 15 G HN 1.070 nan 8.290 nan 0.000 0.506 16 K N -1.698 118.592 120.400 -0.182 0.000 2.568 16 K HA 0.718 5.039 4.320 0.002 0.000 0.273 16 K C -1.751 174.827 176.600 -0.036 0.000 0.951 16 K CA -0.988 55.270 56.287 -0.048 0.000 0.854 16 K CB 2.232 34.660 32.500 -0.120 0.000 1.424 16 K HN 0.511 nan 8.250 nan 0.000 0.427 17 V N 1.411 121.350 119.914 0.041 0.000 2.357 17 V HA 0.285 4.407 4.120 0.002 0.000 0.284 17 V C -0.732 175.292 176.094 -0.117 0.000 1.018 17 V CA -0.467 61.802 62.300 -0.052 0.000 0.841 17 V CB 1.013 32.859 31.823 0.037 0.000 0.991 17 V HN 0.876 nan 8.190 nan 0.000 0.437 18 E N 3.773 123.780 120.200 -0.322 0.000 2.063 18 E HA 0.484 4.835 4.350 0.002 0.000 0.265 18 E C 0.563 177.065 176.600 -0.165 0.000 0.919 18 E CA -0.406 55.827 56.400 -0.278 0.000 0.756 18 E CB 0.976 30.341 29.700 -0.559 0.000 1.120 18 E HN 0.825 nan 8.360 nan 0.000 0.414 19 G N 4.743 113.501 108.800 -0.071 0.000 2.588 19 G HA2 0.295 4.256 3.960 0.002 0.000 0.297 19 G HA3 0.295 4.256 3.960 0.002 0.000 0.297 19 G C -0.761 174.120 174.900 -0.030 0.000 0.874 19 G CA -0.202 44.875 45.100 -0.038 0.000 1.607 19 G HN 0.392 nan 8.290 nan 0.000 0.486 20 L N 2.171 123.396 121.223 0.003 0.000 2.346 20 L HA 0.731 5.072 4.340 0.002 0.000 0.274 20 L C -0.758 176.139 176.870 0.044 0.000 1.007 20 L CA -1.249 53.610 54.840 0.031 0.000 0.818 20 L CB 2.227 44.357 42.059 0.118 0.000 1.284 20 L HN 0.573 nan 8.230 nan 0.000 0.424 21 H N 2.783 121.806 119.070 -0.078 0.000 2.934 21 H HA 0.456 5.013 4.556 0.002 0.000 0.340 21 H C -1.627 173.573 175.328 -0.214 0.000 1.008 21 H CA -0.464 55.465 56.048 -0.197 0.000 1.317 21 H CB 0.857 30.417 29.762 -0.336 0.000 1.670 21 H HN 0.484 nan 8.280 nan 0.000 0.516 22 Y N 4.215 124.192 120.300 -0.539 0.000 2.304 22 Y HA 0.257 4.808 4.550 0.002 0.000 0.328 22 Y C -0.630 175.016 175.900 -0.422 0.000 1.123 22 Y CA -0.457 57.453 58.100 -0.318 0.000 1.218 22 Y CB 0.294 38.662 38.460 -0.154 0.000 1.207 22 Y HN 0.481 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 0.625 5.153 4.527 0.002 0.000 0.327 23 F C 0.195 175.999 175.800 0.007 0.000 1.103 23 F CA -0.707 57.362 58.000 0.114 0.000 0.949 23 F CB 2.122 41.168 39.000 0.077 0.000 1.142 23 F HN 0.307 nan 8.300 nan 0.000 0.457 24 S N 1.046 116.867 115.700 0.203 0.000 2.578 24 S HA 0.262 4.733 4.470 0.002 0.000 0.272 24 S C -0.277 174.363 174.600 0.066 0.000 1.145 24 S CA -0.633 57.611 58.200 0.074 0.000 0.835 24 S CB 1.223 64.451 63.200 0.046 0.000 1.104 24 S HN 0.557 nan 8.310 nan 0.000 0.458 25 D N 1.415 121.831 120.400 0.028 0.000 2.183 25 D HA 0.057 4.698 4.640 0.002 0.000 0.203 25 D C 0.571 176.884 176.300 0.023 0.000 0.969 25 D CA 0.844 54.860 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 0.445 nan 8.370 nan 0.000 0.484 26 N N 1.493 120.202 118.700 0.015 0.000 2.452 26 N HA -0.066 4.675 4.740 0.002 0.000 0.266 26 N C 0.285 175.810 175.510 0.024 0.000 1.209 26 N CA 0.194 53.250 53.050 0.011 0.000 0.929 26 N CB 0.863 39.348 38.487 -0.003 0.000 1.063 26 N HN -0.013 nan 8.380 nan 0.000 0.472 27 D N 1.230 121.640 120.400 0.018 0.000 2.178 27 D HA -0.143 4.498 4.640 0.002 0.000 0.202 27 D C 1.585 177.889 176.300 0.007 0.000 0.974 27 D CA 1.113 55.124 54.000 0.018 0.000 0.841 27 D CB 0.063 40.871 40.800 0.013 0.000 0.953 27 D HN 0.673 nan 8.370 nan 0.000 0.478 28 S N 0.104 115.803 115.700 -0.001 0.000 2.453 28 S HA -0.047 4.424 4.470 0.002 0.000 0.231 28 S C 1.316 175.913 174.600 -0.005 0.000 1.005 28 S CA 0.588 58.780 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 -0.048 nan 8.310 nan 0.000 0.510 29 K N 1.955 122.373 120.400 0.030 0.000 2.981 29 K HA 0.357 4.679 4.320 0.002 0.000 0.213 29 K C -0.926 175.765 176.600 0.151 0.000 1.154 29 K CA -0.007 56.343 56.287 0.107 0.000 1.111 29 K CB 0.115 32.688 32.500 0.122 0.000 0.975 29 K HN 0.411 nan 8.250 nan 0.000 0.462 30 D N -0.164 120.269 120.400 0.054 0.000 2.964 30 D HA 0.522 5.163 4.640 0.002 0.000 0.234 30 D C -0.155 176.090 176.300 -0.092 0.000 1.223 30 D CA 0.053 54.070 54.000 0.029 0.000 0.889 30 D CB 2.077 42.919 40.800 0.069 0.000 1.609 30 D HN 0.334 nan 8.370 nan 0.000 0.523 31 G N 2.725 111.349 108.800 -0.292 0.000 2.325 31 G HA2 0.041 4.002 3.960 0.002 0.000 0.285 31 G HA3 0.041 4.002 3.960 0.002 0.000 0.285 31 G C -1.201 173.252 174.900 -0.744 0.000 1.303 31 G CA -0.720 44.123 45.100 -0.428 0.000 0.970 31 G HN 0.492 nan 8.290 nan 0.000 0.490 32 D N 0.414 120.569 120.400 -0.409 0.000 2.417 32 D HA 0.427 5.069 4.640 0.002 0.000 0.250 32 D C 0.666 176.825 176.300 -0.235 0.000 1.166 32 D CA 0.142 53.993 54.000 -0.250 0.000 0.881 32 D CB 0.742 41.506 40.800 -0.059 0.000 1.164 32 D HN 0.327 nan 8.370 nan 0.000 0.467 33 K N 2.754 123.020 120.400 -0.223 0.000 2.758 33 K HA 0.132 4.453 4.320 0.002 0.000 0.208 33 K C -0.195 176.397 176.600 -0.015 0.000 1.091 33 K CA -0.375 55.784 56.287 -0.213 0.000 1.059 33 K CB 0.436 32.654 32.500 -0.472 0.000 0.801 33 K HN 0.364 nan 8.250 nan 0.000 0.470 34 T N 2.375 116.932 114.554 0.006 0.000 2.902 34 T HA 0.133 4.485 4.350 0.002 0.000 0.301 34 T C -0.228 174.539 174.700 0.112 0.000 1.012 34 T CA 0.554 62.681 62.100 0.044 0.000 1.151 34 T CB -0.114 68.756 68.868 0.002 0.000 0.946 34 T HN 0.284 nan 8.240 nan 0.000 0.542 35 Y N 1.550 121.814 120.300 -0.060 0.000 2.689 35 Y HA 0.821 5.372 4.550 0.002 0.000 0.333 35 Y C -1.090 174.764 175.900 -0.078 0.000 1.190 35 Y CA -1.853 56.194 58.100 -0.087 0.000 1.063 35 Y CB 1.600 39.991 38.460 -0.115 0.000 1.294 35 Y HN 0.473 nan 8.280 nan 0.000 0.466 36 M N 2.549 122.089 119.600 -0.100 0.000 2.421 36 M HA 0.572 5.053 4.480 0.002 0.000 0.287 36 M C -2.261 173.968 176.300 -0.118 0.000 1.183 36 M CA -0.433 54.760 55.300 -0.179 0.000 0.916 36 M CB 2.725 35.274 32.600 -0.085 0.000 1.701 36 M HN 1.057 nan 8.290 nan 0.000 0.470 37 R N 2.554 122.957 120.500 -0.163 0.000 2.854 37 R HA 0.880 5.221 4.340 0.002 0.000 0.271 37 R C -1.625 174.509 176.300 -0.276 0.000 0.994 37 R CA -1.037 54.923 56.100 -0.234 0.000 0.945 37 R CB 2.778 32.946 30.300 -0.220 0.000 1.194 37 R HN 0.720 nan 8.270 nan 0.000 0.476 38 L N -0.142 120.840 121.223 -0.402 0.000 2.526 38 L HA 0.712 5.054 4.340 0.002 0.000 0.263 38 L C -1.157 175.274 176.870 -0.732 0.000 0.943 38 L CA -0.004 54.592 54.840 -0.406 0.000 0.859 38 L CB 2.354 44.344 42.059 -0.115 0.000 1.313 38 L HN 0.798 nan 8.230 nan 0.000 0.406 39 G N 2.653 110.944 108.800 -0.849 0.000 2.687 39 G HA2 0.705 4.667 3.960 0.002 0.000 0.291 39 G HA3 0.705 4.667 3.960 0.002 0.000 0.291 39 G C -1.916 172.908 174.900 -0.127 0.000 1.420 39 G CA -0.468 44.152 45.100 -0.801 0.000 0.796 39 G HN 0.794 nan 8.290 nan 0.000 0.485 40 F N -1.112 119.047 119.950 0.349 0.000 2.581 40 F HA 0.792 5.320 4.527 0.002 0.000 0.311 40 F C -0.582 175.434 175.800 0.361 0.000 1.113 40 F CA -1.351 56.910 58.000 0.436 0.000 0.935 40 F CB 1.964 41.135 39.000 0.285 0.000 1.232 40 F HN 0.249 nan 8.300 nan 0.000 0.445 41 K N 2.286 122.951 120.400 0.442 0.000 2.183 41 K HA 0.695 5.016 4.320 0.002 0.000 0.274 41 K C -0.025 176.749 176.600 0.291 0.000 1.009 41 K CA -0.694 55.729 56.287 0.226 0.000 0.888 41 K CB 1.949 34.443 32.500 -0.010 0.000 1.078 41 K HN 0.964 nan 8.250 nan 0.000 0.459 42 G N 1.420 110.397 108.800 0.294 0.000 2.511 42 G HA2 0.557 4.518 3.960 0.002 0.000 0.318 42 G HA3 0.557 4.518 3.960 0.002 0.000 0.318 42 G C -1.395 173.624 174.900 0.199 0.000 1.210 42 G CA -0.322 44.907 45.100 0.214 0.000 0.969 42 G HN 0.588 nan 8.290 nan 0.000 0.484 43 E N -1.097 119.197 120.200 0.157 0.000 2.422 43 E HA 0.482 4.833 4.350 0.002 0.000 0.289 43 E C -1.816 174.858 176.600 0.124 0.000 0.985 43 E CA -0.619 55.880 56.400 0.164 0.000 0.812 43 E CB 2.250 32.030 29.700 0.133 0.000 1.226 43 E HN 0.534 nan 8.360 nan 0.000 0.419 44 T N 2.707 117.332 114.554 0.119 0.000 2.921 44 T HA 0.270 4.621 4.350 0.002 0.000 0.297 44 T C -1.311 173.438 174.700 0.083 0.000 1.013 44 T CA -0.686 61.468 62.100 0.089 0.000 0.990 44 T CB 1.374 70.285 68.868 0.071 0.000 1.023 44 T HN 0.321 nan 8.240 nan 0.000 0.447 45 Q N 3.507 123.346 119.800 0.066 0.000 2.296 45 Q HA 0.275 4.616 4.340 0.002 0.000 0.262 45 Q C 0.957 176.987 176.000 0.051 0.000 0.981 45 Q CA -0.005 55.830 55.803 0.053 0.000 0.905 45 Q CB 1.582 30.341 28.738 0.036 0.000 1.186 45 Q HN 0.616 nan 8.270 nan 0.000 0.399 46 V N 1.344 121.291 119.914 0.055 0.000 2.690 46 V HA 0.081 4.203 4.120 0.002 0.000 0.240 46 V C 1.005 177.130 176.094 0.051 0.000 1.078 46 V CA 1.452 63.786 62.300 0.057 0.000 1.102 46 V CB 0.301 32.169 31.823 0.075 0.000 0.800 46 V HN 0.884 nan 8.190 nan 0.000 0.479 47 T N -4.016 110.564 114.554 0.044 0.000 2.681 47 T HA 0.299 4.651 4.350 0.002 0.000 0.296 47 T C 0.220 174.915 174.700 -0.010 0.000 1.157 47 T CA -0.143 61.974 62.100 0.029 0.000 1.025 47 T CB 1.604 70.505 68.868 0.056 0.000 1.441 47 T HN -0.028 nan 8.240 nan 0.000 0.504 48 D N 0.340 120.725 120.400 -0.024 0.000 2.133 48 D HA -0.134 4.507 4.640 0.002 0.000 0.192 48 D C 2.025 178.247 176.300 -0.130 0.000 1.001 48 D CA 1.806 55.771 54.000 -0.058 0.000 0.844 48 D CB 0.066 40.835 40.800 -0.052 0.000 0.944 48 D HN 0.497 nan 8.370 nan 0.000 0.447 49 Q N -0.752 118.916 119.800 -0.221 0.000 2.274 49 Q HA 0.107 4.448 4.340 0.002 0.000 0.198 49 Q C 0.835 176.582 176.000 -0.421 0.000 0.955 49 Q CA -0.137 55.343 55.803 -0.538 0.000 0.859 49 Q CB -0.253 27.816 28.738 -1.116 0.000 0.956 49 Q HN 0.238 nan 8.270 nan 0.000 0.516 50 L N 1.783 122.913 121.223 -0.155 0.000 2.331 50 L HA 0.264 4.605 4.340 0.002 0.000 0.278 50 L C -0.771 176.139 176.870 0.067 0.000 1.106 50 L CA 0.713 55.601 54.840 0.081 0.000 0.824 50 L CB 1.303 43.506 42.059 0.241 0.000 1.142 50 L HN -0.065 nan 8.230 nan 0.000 0.443 51 T N 3.956 118.574 114.554 0.107 0.000 2.921 51 T HA 0.699 5.050 4.350 0.002 0.000 0.297 51 T C -0.256 174.545 174.700 0.168 0.000 1.013 51 T CA -0.396 61.777 62.100 0.122 0.000 0.990 51 T CB 1.538 70.479 68.868 0.121 0.000 1.023 51 T HN 0.838 nan 8.240 nan 0.000 0.447 52 G N 1.936 110.815 108.800 0.132 0.000 2.420 52 G HA2 0.732 4.694 3.960 0.002 0.000 0.331 52 G HA3 0.732 4.694 3.960 0.002 0.000 0.331 52 G C -1.522 173.457 174.900 0.132 0.000 1.168 52 G CA -0.740 44.394 45.100 0.056 0.000 0.936 52 G HN 0.714 nan 8.290 nan 0.000 0.479 53 Y N -0.935 119.431 120.300 0.111 0.000 2.562 53 Y HA 0.818 5.369 4.550 0.002 0.000 0.345 53 Y C 0.098 176.076 175.900 0.129 0.000 1.045 53 Y CA -1.446 56.724 58.100 0.117 0.000 1.028 53 Y CB 1.434 39.973 38.460 0.132 0.000 1.297 53 Y HN 0.803 nan 8.280 nan 0.000 0.463 54 G N 0.761 109.751 108.800 0.317 0.000 2.569 54 G HA2 0.598 4.559 3.960 0.002 0.000 0.300 54 G HA3 0.598 4.559 3.960 0.002 0.000 0.300 54 G C -2.103 172.894 174.900 0.161 0.000 1.269 54 G CA -1.081 44.157 45.100 0.230 0.000 0.959 54 G HN 0.875 nan 8.290 nan 0.000 0.478 55 Q N -0.747 118.969 119.800 -0.141 0.000 2.403 55 Q HA 0.450 4.791 4.340 0.002 0.000 0.267 55 Q C -2.427 173.328 176.000 -0.408 0.000 0.991 55 Q CA -0.811 54.799 55.803 -0.322 0.000 0.906 55 Q CB 2.506 30.874 28.738 -0.617 0.000 1.422 55 Q HN 0.639 nan 8.270 nan 0.000 0.400 56 W N 2.724 123.614 121.300 -0.683 0.000 3.033 56 W HA 0.685 5.346 4.660 0.002 0.000 0.336 56 W C -1.724 174.531 176.519 -0.440 0.000 1.173 56 W CA -0.418 56.520 57.345 -0.678 0.000 1.185 56 W CB 1.871 30.625 29.460 -1.178 0.000 1.425 56 W HN 0.719 nan 8.180 nan 0.000 0.536 57 E N 4.241 123.764 120.200 -1.129 0.000 2.406 57 E HA 0.211 4.562 4.350 0.002 0.000 0.297 57 E C -2.323 173.622 176.600 -1.093 0.000 0.917 57 E CA -0.609 55.153 56.400 -1.062 0.000 0.795 57 E CB 1.242 30.663 29.700 -0.466 0.000 1.285 57 E HN 0.396 nan 8.360 nan 0.000 0.400 58 Y N 2.312 121.791 120.300 -1.368 0.000 2.496 58 Y HA 0.448 4.999 4.550 0.002 0.000 0.331 58 Y C -0.781 174.689 175.900 -0.715 0.000 1.140 58 Y CA -0.452 57.103 58.100 -0.909 0.000 1.166 58 Y CB 1.976 39.988 38.460 -0.748 0.000 1.249 58 Y HN 0.589 nan 8.280 nan 0.000 0.479 59 Q N 4.511 123.632 119.800 -1.132 0.000 2.337 59 Q HA 0.637 4.978 4.340 0.002 0.000 0.270 59 Q C -2.003 173.373 176.000 -1.040 0.000 1.043 59 Q CA -0.555 54.638 55.803 -1.018 0.000 0.794 59 Q CB 1.345 29.285 28.738 -1.331 0.000 1.281 59 Q HN 0.727 nan 8.270 nan 0.000 0.446 60 I N 3.636 123.907 120.570 -0.498 0.000 2.439 60 I HA 0.246 4.417 4.170 0.002 0.000 0.285 60 I C -0.382 175.654 176.117 -0.135 0.000 1.021 60 I CA -1.065 60.072 61.300 -0.271 0.000 1.091 60 I CB 1.858 39.826 38.000 -0.054 0.000 1.242 60 I HN 0.513 nan 8.210 nan 0.000 0.439 61 Q N 4.031 123.777 119.800 -0.090 0.000 2.337 61 Q HA 0.184 4.526 4.340 0.002 0.000 0.270 61 Q C 0.827 176.836 176.000 0.015 0.000 1.002 61 Q CA 0.121 55.928 55.803 0.007 0.000 0.888 61 Q CB 1.397 30.160 28.738 0.041 0.000 1.222 61 Q HN 0.932 nan 8.270 nan 0.000 0.400 62 G N 1.806 110.622 108.800 0.027 0.000 3.899 62 G HA2 -0.019 3.943 3.960 0.002 0.000 0.293 62 G HA3 -0.019 3.943 3.960 0.002 0.000 0.293 62 G C 0.412 175.315 174.900 0.006 0.000 1.054 62 G CA -0.343 44.763 45.100 0.010 0.000 0.846 62 G HN 0.584 nan 8.290 nan 0.000 0.525 63 N N -0.399 118.303 118.700 0.003 0.000 2.205 63 N HA 0.111 4.852 4.740 0.002 0.000 0.201 63 N C 0.075 175.578 175.510 -0.012 0.000 1.128 63 N CA -0.223 52.819 53.050 -0.013 0.000 0.867 63 N CB 0.622 39.085 38.487 -0.041 0.000 0.996 63 N HN 0.325 nan 8.380 nan 0.000 0.503 64 E N 0.787 120.986 120.200 -0.001 0.000 2.244 64 E HA 0.465 4.817 4.350 0.002 0.000 0.266 64 E C -2.339 174.265 176.600 0.006 0.000 0.914 64 E CA -1.932 54.469 56.400 0.002 0.000 0.794 64 E CB 2.010 31.715 29.700 0.009 0.000 1.210 64 E HN 0.158 nan 8.360 nan 0.000 0.414 65 P HA 0.148 nan 4.420 nan 0.000 0.284 65 P C -0.109 177.197 177.300 0.009 0.000 1.292 65 P CA -0.283 62.821 63.100 0.006 0.000 0.800 65 P CB 0.822 32.525 31.700 0.005 0.000 1.188 66 E N -0.400 119.805 120.200 0.009 0.000 2.333 66 E HA -0.112 4.239 4.350 0.002 0.000 0.198 66 E C 1.695 178.303 176.600 0.012 0.000 1.007 66 E CA 1.334 57.740 56.400 0.010 0.000 0.845 66 E CB 0.034 29.738 29.700 0.008 0.000 0.766 66 E HN 0.480 nan 8.360 nan 0.000 0.507 67 S N 1.155 116.862 115.700 0.011 0.000 2.315 67 S HA -0.133 4.338 4.470 0.002 0.000 0.196 67 S C 0.906 175.516 174.600 0.017 0.000 1.045 67 S CA 0.333 58.540 58.200 0.013 0.000 1.055 67 S CB -0.461 62.745 63.200 0.010 0.000 0.963 67 S HN 0.131 nan 8.310 nan 0.000 0.439 68 D N 1.845 122.255 120.400 0.016 0.000 2.389 68 D HA 0.232 4.873 4.640 0.002 0.000 0.247 68 D C -0.702 175.614 176.300 0.026 0.000 1.128 68 D CA 0.014 54.027 54.000 0.021 0.000 0.884 68 D CB 0.091 40.900 40.800 0.016 0.000 1.194 68 D HN 0.396 nan 8.370 nan 0.000 0.441 69 N N 2.670 121.393 118.700 0.039 0.000 2.685 69 N HA 0.060 4.801 4.740 0.002 0.000 0.252 69 N C -1.274 174.277 175.510 0.067 0.000 1.261 69 N CA -0.413 52.664 53.050 0.045 0.000 0.768 69 N CB 0.813 39.325 38.487 0.042 0.000 1.304 69 N HN 0.461 nan 8.380 nan 0.000 0.536 70 S N 1.233 116.979 115.700 0.077 0.000 2.562 70 S HA 0.550 5.021 4.470 0.002 0.000 0.281 70 S C 0.241 174.937 174.600 0.160 0.000 1.333 70 S CA -0.281 57.995 58.200 0.127 0.000 1.052 70 S CB 1.037 64.311 63.200 0.123 0.000 0.884 70 S HN 0.554 nan 8.310 nan 0.000 0.506 71 S N 1.163 116.985 115.700 0.203 0.000 2.565 71 S HA 0.742 5.213 4.470 0.002 0.000 0.274 71 S C -1.351 173.197 174.600 -0.087 0.000 1.144 71 S CA -1.187 56.960 58.200 -0.089 0.000 0.849 71 S CB 0.085 63.234 63.200 -0.085 0.000 1.103 71 S HN 1.566 nan 8.310 nan 0.000 0.455 72 W N -0.553 120.223 121.300 -0.873 0.000 3.146 72 W HA 0.707 5.368 4.660 0.002 0.000 0.319 72 W C -1.304 174.707 176.519 -0.847 0.000 1.258 72 W CA -0.920 56.023 57.345 -0.669 0.000 1.189 72 W CB 0.304 29.561 29.460 -0.339 0.000 1.412 72 W HN 0.590 nan 8.180 nan 0.000 0.567 73 T N 2.542 117.108 114.554 0.020 0.000 2.901 73 T HA 0.221 4.572 4.350 0.002 0.000 0.301 73 T C 0.819 175.500 174.700 -0.031 0.000 1.012 73 T CA -0.136 62.027 62.100 0.106 0.000 1.135 73 T CB 1.303 70.360 68.868 0.315 0.000 0.936 73 T HN 0.537 nan 8.240 nan 0.000 0.539 74 R N 1.282 121.641 120.500 -0.236 0.000 2.102 74 R HA 0.296 4.637 4.340 0.002 0.000 0.208 74 R C 0.430 176.547 176.300 -0.304 0.000 1.131 74 R CA 0.269 56.152 56.100 -0.362 0.000 1.054 74 R CB 0.430 30.469 30.300 -0.436 0.000 0.954 74 R HN 0.585 nan 8.270 nan 0.000 0.465 75 V N -2.426 117.389 119.914 -0.164 0.000 2.841 75 V HA 0.888 5.009 4.120 0.002 0.000 0.310 75 V C -1.506 174.603 176.094 0.024 0.000 1.090 75 V CA -1.070 61.242 62.300 0.021 0.000 0.930 75 V CB 1.888 33.808 31.823 0.162 0.000 1.014 75 V HN 0.117 nan 8.190 nan 0.000 0.425 76 A N 5.326 128.228 122.820 0.137 0.000 2.547 76 A HA 0.920 5.241 4.320 0.002 0.000 0.279 76 A C -1.083 176.596 177.584 0.158 0.000 1.088 76 A CA -0.385 51.719 52.037 0.113 0.000 0.796 76 A CB 0.748 19.877 19.000 0.215 0.000 1.308 76 A HN 2.114 nan 8.150 nan 0.000 0.415 77 F N -0.027 119.984 119.950 0.102 0.000 2.654 77 F HA 0.915 5.443 4.527 0.002 0.000 0.308 77 F C -0.289 175.579 175.800 0.113 0.000 1.108 77 F CA -0.928 57.117 58.000 0.074 0.000 0.957 77 F CB 1.133 40.176 39.000 0.072 0.000 1.309 77 F HN 0.786 nan 8.300 nan 0.000 0.446 78 A N 0.955 123.950 122.820 0.291 0.000 2.384 78 A HA 1.053 5.374 4.320 0.002 0.000 0.312 78 A C -0.308 177.267 177.584 -0.015 0.000 1.113 78 A CA -0.489 51.626 52.037 0.130 0.000 0.779 78 A CB 1.356 20.392 19.000 0.060 0.000 1.307 78 A HN 2.123 nan 8.150 nan 0.000 0.436 79 G N -0.636 107.924 108.800 -0.401 0.000 2.368 79 G HA2 0.528 4.490 3.960 0.002 0.000 0.293 79 G HA3 0.528 4.490 3.960 0.002 0.000 0.293 79 G C -1.532 172.844 174.900 -0.873 0.000 1.467 79 G CA -0.745 43.992 45.100 -0.604 0.000 0.804 79 G HN 0.776 nan 8.290 nan 0.000 0.535 80 L N -0.221 120.818 121.223 -0.307 0.000 2.332 80 L HA 0.854 5.195 4.340 0.002 0.000 0.269 80 L C 0.064 177.054 176.870 0.201 0.000 1.016 80 L CA -1.031 53.782 54.840 -0.045 0.000 0.809 80 L CB 2.234 44.355 42.059 0.104 0.000 1.280 80 L HN 0.586 nan 8.230 nan 0.000 0.447 81 K N 1.218 121.780 120.400 0.269 0.000 2.588 81 K HA 0.400 4.721 4.320 0.002 0.000 0.250 81 K C -2.083 174.674 176.600 0.261 0.000 0.972 81 K CA -0.448 56.015 56.287 0.294 0.000 0.821 81 K CB 1.737 34.429 32.500 0.321 0.000 1.249 81 K HN 0.406 nan 8.250 nan 0.000 0.442 82 F N 3.157 123.173 119.950 0.111 0.000 2.458 82 F HA 0.320 4.848 4.527 0.002 0.000 0.336 82 F C 0.141 175.987 175.800 0.076 0.000 1.114 82 F CA -0.471 57.584 58.000 0.092 0.000 0.987 82 F CB 1.779 40.837 39.000 0.098 0.000 1.130 82 F HN 0.585 nan 8.300 nan 0.000 0.458 83 Q N 4.219 123.786 119.800 -0.389 0.000 2.283 83 Q HA 0.044 4.385 4.340 0.002 0.000 0.301 83 Q C 0.142 176.169 176.000 0.045 0.000 1.063 83 Q CA 1.222 56.907 55.803 -0.195 0.000 0.952 83 Q CB 0.150 28.698 28.738 -0.317 0.000 1.166 83 Q HN 0.754 nan 8.270 nan 0.000 0.381 84 D N 1.540 121.995 120.400 0.092 0.000 3.070 84 D HA -0.202 4.439 4.640 0.002 0.000 0.220 84 D C 0.088 176.591 176.300 0.339 0.000 1.176 84 D CA 1.094 55.201 54.000 0.178 0.000 0.924 84 D CB -1.264 39.635 40.800 0.164 0.000 1.124 84 D HN 0.327 nan 8.370 nan 0.000 0.411 85 V N -1.702 118.436 119.914 0.374 0.000 2.950 85 V HA 0.624 4.745 4.120 0.002 0.000 0.231 85 V C 1.437 177.748 176.094 0.363 0.000 1.205 85 V CA 1.308 63.888 62.300 0.466 0.000 1.239 85 V CB 1.055 33.139 31.823 0.436 0.000 1.050 85 V HN 0.511 nan 8.190 nan 0.000 0.498 86 G N 0.066 108.983 108.800 0.194 0.000 2.368 86 G HA2 0.427 4.388 3.960 0.002 0.000 0.269 86 G HA3 0.427 4.388 3.960 0.002 0.000 0.269 86 G C -1.080 173.806 174.900 -0.025 0.000 1.291 86 G CA 0.250 45.291 45.100 -0.099 0.000 0.903 86 G HN 0.990 nan 8.290 nan 0.000 0.483 87 S N -1.451 114.148 115.700 -0.167 0.000 2.537 87 S HA 0.786 5.257 4.470 0.002 0.000 0.270 87 S C -1.654 173.054 174.600 0.180 0.000 1.142 87 S CA -0.608 57.643 58.200 0.085 0.000 0.870 87 S CB 2.318 65.571 63.200 0.088 0.000 1.112 87 S HN 2.075 nan 8.310 nan 0.000 0.466 88 F N 2.398 122.435 119.950 0.144 0.000 2.585 88 F HA 0.613 5.141 4.527 0.002 0.000 0.319 88 F C -2.036 173.866 175.800 0.170 0.000 1.165 88 F CA -0.864 57.233 58.000 0.162 0.000 0.949 88 F CB 1.661 40.772 39.000 0.185 0.000 1.218 88 F HN 0.778 nan 8.300 nan 0.000 0.453 89 D N 5.035 125.172 120.400 -0.438 0.000 2.686 89 D HA 0.188 4.829 4.640 0.002 0.000 0.249 89 D C -1.819 174.303 176.300 -0.297 0.000 1.260 89 D CA -0.275 53.516 54.000 -0.349 0.000 0.910 89 D CB 1.744 42.566 40.800 0.038 0.000 1.323 89 D HN 0.499 nan 8.370 nan 0.000 0.561 90 Y N 1.691 121.767 120.300 -0.373 0.000 2.330 90 Y HA 0.559 5.110 4.550 0.002 0.000 0.336 90 Y C 0.359 176.308 175.900 0.083 0.000 1.036 90 Y CA 0.681 58.715 58.100 -0.109 0.000 1.125 90 Y CB 1.321 39.731 38.460 -0.083 0.000 1.194 90 Y HN 0.837 nan 8.280 nan 0.000 0.469 91 G N 4.670 113.087 108.800 -0.639 0.000 2.362 91 G HA2 0.043 4.004 3.960 0.002 0.000 0.288 91 G HA3 0.043 4.004 3.960 0.002 0.000 0.288 91 G C -1.672 173.134 174.900 -0.156 0.000 1.305 91 G CA -1.346 43.522 45.100 -0.387 0.000 0.910 91 G HN 0.774 nan 8.290 nan 0.000 0.518 92 R N 0.706 121.188 120.500 -0.030 0.000 2.404 92 R HA 0.417 4.758 4.340 0.002 0.000 0.315 92 R C -0.063 176.383 176.300 0.242 0.000 1.032 92 R CA 0.338 56.465 56.100 0.046 0.000 0.992 92 R CB -0.008 30.308 30.300 0.027 0.000 0.959 92 R HN 0.613 nan 8.270 nan 0.000 0.428 93 N N 2.496 121.384 118.700 0.313 0.000 3.418 93 N HA 0.218 4.960 4.740 0.002 0.000 0.316 93 N C -1.782 173.826 175.510 0.163 0.000 1.601 93 N CA -0.707 52.494 53.050 0.252 0.000 0.805 93 N CB 0.587 39.089 38.487 0.024 0.000 1.873 93 N HN 0.343 nan 8.380 nan 0.000 0.615 94 Y N 0.399 120.702 120.300 0.005 0.000 2.304 94 Y HA 0.449 5.000 4.550 0.002 0.000 0.328 94 Y C 1.480 176.997 175.900 -0.639 0.000 1.123 94 Y CA -0.169 57.806 58.100 -0.208 0.000 1.218 94 Y CB 0.921 39.273 38.460 -0.180 0.000 1.207 94 Y HN 0.499 nan 8.280 nan 0.000 0.495 95 G N 1.239 109.686 108.800 -0.587 0.000 2.614 95 G HA2 0.109 4.070 3.960 0.002 0.000 0.239 95 G HA3 0.109 4.070 3.960 0.002 0.000 0.239 95 G C 0.905 175.563 174.900 -0.403 0.000 1.240 95 G CA -0.409 44.162 45.100 -0.881 0.000 0.842 95 G HN 0.687 nan 8.290 nan 0.000 0.584 96 V N 2.013 121.723 119.914 -0.340 0.000 2.626 96 V HA -0.135 3.986 4.120 0.002 0.000 0.252 96 V C 2.841 178.851 176.094 -0.140 0.000 1.067 96 V CA 1.766 63.955 62.300 -0.184 0.000 1.081 96 V CB -0.316 31.443 31.823 -0.108 0.000 0.686 96 V HN 0.491 nan 8.190 nan 0.000 0.468 97 V N -0.316 119.521 119.914 -0.129 0.000 2.324 97 V HA -0.306 3.815 4.120 0.002 0.000 0.250 97 V C 2.236 178.229 176.094 -0.169 0.000 1.060 97 V CA 2.748 64.968 62.300 -0.134 0.000 1.042 97 V CB -0.857 30.903 31.823 -0.105 0.000 0.650 97 V HN 0.761 nan 8.190 nan 0.000 0.450 98 Y N 1.557 121.661 120.300 -0.327 0.000 2.228 98 Y HA -0.315 4.237 4.550 0.002 0.000 0.285 98 Y C 2.155 177.826 175.900 -0.381 0.000 1.178 98 Y CA 1.784 59.645 58.100 -0.399 0.000 1.202 98 Y CB -0.766 37.466 38.460 -0.380 0.000 0.974 98 Y HN 0.462 nan 8.280 nan 0.000 0.527 99 D N -0.933 119.290 120.400 -0.294 0.000 2.191 99 D HA -0.238 4.403 4.640 0.002 0.000 0.190 99 D C 2.257 178.170 176.300 -0.644 0.000 1.007 99 D CA 2.184 55.973 54.000 -0.352 0.000 0.865 99 D CB -0.466 40.205 40.800 -0.215 0.000 0.929 99 D HN 0.294 nan 8.370 nan 0.000 0.447 100 V N 0.033 119.535 119.914 -0.687 0.000 2.403 100 V HA -0.121 4.000 4.120 0.002 0.000 0.239 100 V C 2.568 178.146 176.094 -0.860 0.000 1.041 100 V CA 1.758 63.429 62.300 -1.048 0.000 1.051 100 V CB -0.890 30.550 31.823 -0.638 0.000 0.704 100 V HN 0.344 nan 8.190 nan 0.000 0.472 101 T N -0.171 114.095 114.554 -0.480 0.000 2.897 101 T HA -0.190 4.161 4.350 0.002 0.000 0.271 101 T C 1.857 176.413 174.700 -0.240 0.000 1.084 101 T CA 1.638 63.591 62.100 -0.244 0.000 1.123 101 T CB -0.652 68.138 68.868 -0.130 0.000 0.865 101 T HN 0.583 nan 8.240 nan 0.000 0.496 102 S N -0.122 115.193 115.700 -0.642 0.000 2.474 102 S HA -0.079 4.392 4.470 0.002 0.000 0.235 102 S C 1.520 176.036 174.600 -0.140 0.000 0.997 102 S CA 0.236 57.979 58.200 -0.762 0.000 0.949 102 S CB -0.913 61.356 63.200 -1.551 0.000 0.766 102 S HN 0.659 nan 8.310 nan 0.000 0.517 103 W N 3.137 124.322 121.300 -0.191 0.000 2.468 103 W HA 0.082 4.743 4.660 0.002 0.000 0.262 103 W C 2.311 178.873 176.519 0.071 0.000 1.241 103 W CA 1.102 58.437 57.345 -0.016 0.000 1.232 103 W CB -1.555 27.902 29.460 -0.004 0.000 1.124 103 W HN 0.612 nan 8.180 nan 0.000 0.597 104 T N -4.116 110.562 114.554 0.207 0.000 3.069 104 T HA 0.020 4.371 4.350 0.002 0.000 0.252 104 T C 0.637 175.393 174.700 0.093 0.000 1.053 104 T CA 0.083 62.259 62.100 0.126 0.000 0.964 104 T CB 0.071 68.953 68.868 0.023 0.000 1.005 104 T HN -0.200 nan 8.240 nan 0.000 0.532 105 D N 2.541 123.000 120.400 0.098 0.000 3.057 105 D HA 0.157 4.798 4.640 0.002 0.000 0.246 105 D C 1.171 177.478 176.300 0.012 0.000 1.238 105 D CA -0.183 53.877 54.000 0.100 0.000 0.949 105 D CB 0.405 41.333 40.800 0.214 0.000 1.086 105 D HN 0.411 nan 8.370 nan 0.000 0.487 106 V N -1.146 118.746 119.914 -0.037 0.000 3.380 106 V HA 0.359 4.480 4.120 0.002 0.000 0.307 106 V C 0.573 176.536 176.094 -0.217 0.000 1.434 106 V CA -0.378 61.838 62.300 -0.140 0.000 1.075 106 V CB -0.487 31.225 31.823 -0.185 0.000 0.954 106 V HN 0.009 nan 8.190 nan 0.000 0.444 107 L N 1.343 122.427 121.223 -0.231 0.000 2.421 107 L HA 0.471 4.812 4.340 0.002 0.000 0.263 107 L C -0.811 175.816 176.870 -0.406 0.000 1.122 107 L CA -1.630 52.936 54.840 -0.456 0.000 0.804 107 L CB 1.020 42.874 42.059 -0.342 0.000 1.150 107 L HN -0.002 nan 8.230 nan 0.000 0.457 108 P HA -0.081 nan 4.420 nan 0.000 0.229 108 P C 0.435 177.419 177.300 -0.528 0.000 1.160 108 P CA 1.091 63.786 63.100 -0.675 0.000 0.777 108 P CB 0.710 31.695 31.700 -1.192 0.000 0.814 109 E N -1.976 118.002 120.200 -0.369 0.000 3.566 109 E HA 0.162 4.513 4.350 0.002 0.000 0.241 109 E C 0.423 176.837 176.600 -0.310 0.000 1.208 109 E CA 0.122 56.330 56.400 -0.320 0.000 1.773 109 E CB -0.372 29.076 29.700 -0.419 0.000 1.818 109 E HN -0.109 nan 8.360 nan 0.000 0.865 110 F N 1.002 120.984 119.950 0.054 0.000 2.213 110 F HA 0.637 5.165 4.527 0.002 0.000 0.297 110 F C 1.489 177.343 175.800 0.089 0.000 1.094 110 F CA 0.397 58.443 58.000 0.076 0.000 1.121 110 F CB -0.255 38.784 39.000 0.066 0.000 1.622 110 F HN 0.235 nan 8.300 nan 0.000 0.521 111 G N -1.045 108.007 108.800 0.420 0.000 2.814 111 G HA2 0.363 4.324 3.960 0.002 0.000 0.677 111 G HA3 0.363 4.324 3.960 0.002 0.000 0.677 111 G C 0.386 175.347 174.900 0.102 0.000 1.429 111 G CA -0.192 45.037 45.100 0.215 0.000 0.868 111 G HN 1.884 nan 8.290 nan 0.000 0.553 112 G N -0.402 108.398 108.800 0.001 0.000 2.395 112 G HA2 0.129 4.090 3.960 0.002 0.000 0.300 112 G HA3 0.129 4.090 3.960 0.002 0.000 0.300 112 G C 0.433 175.114 174.900 -0.365 0.000 0.998 112 G CA 1.342 46.391 45.100 -0.085 0.000 1.046 112 G HN 2.359 nan 8.290 nan 0.000 0.513 113 D N -1.432 118.747 120.400 -0.368 0.000 2.740 113 D HA 0.136 4.777 4.640 0.002 0.000 0.301 113 D C 1.440 177.552 176.300 -0.314 0.000 1.408 113 D CA 0.452 54.278 54.000 -0.290 0.000 0.808 113 D CB -0.474 40.315 40.800 -0.018 0.000 1.128 113 D HN 0.408 nan 8.370 nan 0.000 0.465 114 T N -2.346 111.884 114.554 -0.541 0.000 3.129 114 T HA 0.171 4.522 4.350 0.002 0.000 0.251 114 T C 0.123 174.743 174.700 -0.133 0.000 1.117 114 T CA -0.035 61.902 62.100 -0.272 0.000 1.034 114 T CB -0.736 68.029 68.868 -0.171 0.000 0.968 114 T HN 0.286 nan 8.240 nan 0.000 0.526 115 Y N -0.955 119.384 120.300 0.065 0.000 2.553 115 Y HA 0.833 5.384 4.550 0.002 0.000 0.347 115 Y C -0.903 175.025 175.900 0.046 0.000 1.019 115 Y CA -1.923 56.222 58.100 0.074 0.000 1.032 115 Y CB 0.997 39.509 38.460 0.087 0.000 1.284 115 Y HN -0.151 nan 8.280 nan 0.000 0.466 116 D N -0.159 120.368 120.400 0.210 0.000 2.506 116 D HA 0.419 5.060 4.640 0.002 0.000 0.254 116 D C -0.856 175.512 176.300 0.112 0.000 1.089 116 D CA -0.874 53.185 54.000 0.099 0.000 1.050 116 D CB 1.740 42.541 40.800 0.002 0.000 1.221 116 D HN 0.507 nan 8.370 nan 0.000 0.589 117 S N 0.333 116.062 115.700 0.047 0.000 2.565 117 S HA 0.141 4.612 4.470 0.002 0.000 0.274 117 S C -0.212 174.382 174.600 -0.010 0.000 1.309 117 S CA -0.340 57.888 58.200 0.046 0.000 1.043 117 S CB 0.299 63.499 63.200 -0.000 0.000 0.939 117 S HN 0.385 nan 8.310 nan 0.000 0.504 118 D N 1.404 121.808 120.400 0.006 0.000 2.772 118 D HA -0.164 4.477 4.640 0.002 0.000 0.233 118 D C -0.424 175.824 176.300 -0.087 0.000 1.143 118 D CA 0.459 54.428 54.000 -0.051 0.000 0.700 118 D CB -1.062 39.680 40.800 -0.096 0.000 1.076 118 D HN 0.458 nan 8.370 nan 0.000 0.430 119 N N -0.043 118.649 118.700 -0.014 0.000 3.170 119 N HA 0.283 5.024 4.740 0.002 0.000 0.305 119 N C 0.127 175.684 175.510 0.078 0.000 1.499 119 N CA -0.186 52.847 53.050 -0.028 0.000 1.110 119 N CB -0.134 38.435 38.487 0.137 0.000 1.390 119 N HN 0.127 nan 8.380 nan 0.000 0.508 120 F N -1.015 119.009 119.950 0.123 0.000 2.183 120 F HA -0.392 4.136 4.527 0.002 0.000 0.318 120 F C 1.209 177.109 175.800 0.167 0.000 0.276 120 F CA 0.679 58.736 58.000 0.095 0.000 0.912 120 F CB -0.850 38.191 39.000 0.069 0.000 4.135 120 F HN 0.138 nan 8.300 nan 0.000 0.137 121 M N 0.584 120.423 119.600 0.397 0.000 2.631 121 M HA 0.114 4.595 4.480 0.002 0.000 0.241 121 M C 1.094 177.482 176.300 0.147 0.000 1.255 121 M CA 0.410 55.906 55.300 0.327 0.000 0.983 121 M CB 0.032 32.756 32.600 0.206 0.000 1.580 121 M HN 0.416 nan 8.290 nan 0.000 0.464 122 Q N -0.005 119.893 119.800 0.163 0.000 2.302 122 Q HA 0.059 4.400 4.340 0.002 0.000 0.202 122 Q C 1.336 177.259 176.000 -0.129 0.000 0.936 122 Q CA 0.869 56.696 55.803 0.039 0.000 0.886 122 Q CB 0.799 29.628 28.738 0.152 0.000 0.986 122 Q HN 0.595 nan 8.270 nan 0.000 0.487 123 Q N -1.610 118.155 119.800 -0.059 0.000 2.555 123 Q HA 0.126 4.467 4.340 0.002 0.000 0.409 123 Q C -0.694 175.253 176.000 -0.088 0.000 0.669 123 Q CA -0.506 55.156 55.803 -0.236 0.000 0.911 123 Q CB 0.652 29.239 28.738 -0.252 0.000 1.845 123 Q HN 0.245 nan 8.270 nan 0.000 0.292 124 H N -0.933 118.083 119.070 -0.089 0.000 2.913 124 H HA 0.430 4.987 4.556 0.002 0.000 0.365 124 H C -0.031 175.347 175.328 0.083 0.000 1.155 124 H CA 1.256 57.230 56.048 -0.124 0.000 1.417 124 H CB 0.727 30.373 29.762 -0.193 0.000 1.386 124 H HN 0.600 nan 8.280 nan 0.000 0.614 125 G N 0.989 109.940 108.800 0.252 0.000 2.442 125 G HA2 0.128 4.089 3.960 0.002 0.000 0.296 125 G HA3 0.128 4.089 3.960 0.002 0.000 0.296 125 G C -1.539 173.126 174.900 -0.392 0.000 1.564 125 G CA -1.163 43.873 45.100 -0.107 0.000 0.828 125 G HN 0.629 nan 8.290 nan 0.000 0.571 126 N N -0.213 118.239 118.700 -0.413 0.000 2.529 126 N HA 0.482 5.223 4.740 0.002 0.000 0.278 126 N C 0.967 176.176 175.510 -0.502 0.000 1.146 126 N CA 0.850 53.691 53.050 -0.349 0.000 0.980 126 N CB 1.369 39.737 38.487 -0.199 0.000 1.124 126 N HN 1.668 nan 8.380 nan 0.000 0.458 127 G N 0.864 109.417 108.800 -0.412 0.000 2.272 127 G HA2 -0.269 3.692 3.960 0.002 0.000 0.280 127 G HA3 -0.269 3.692 3.960 0.002 0.000 0.280 127 G C -0.704 174.091 174.900 -0.176 0.000 1.067 127 G CA -0.377 44.525 45.100 -0.331 0.000 0.902 127 G HN 0.390 nan 8.290 nan 0.000 0.500 128 F N 0.786 120.679 119.950 -0.096 0.000 2.424 128 F HA 0.597 5.125 4.527 0.002 0.000 0.356 128 F C 0.845 176.756 175.800 0.184 0.000 1.110 128 F CA -0.598 57.428 58.000 0.043 0.000 1.161 128 F CB 1.439 40.430 39.000 -0.014 0.000 1.115 128 F HN 0.407 nan 8.300 nan 0.000 0.507 129 A N 2.745 125.944 122.820 0.633 0.000 2.276 129 A HA 0.632 4.953 4.320 0.002 0.000 0.300 129 A C -0.110 177.792 177.584 0.529 0.000 1.235 129 A CA -0.427 52.011 52.037 0.669 0.000 0.867 129 A CB -0.077 19.405 19.000 0.804 0.000 1.137 129 A HN 0.732 nan 8.150 nan 0.000 0.527 130 T N 0.462 115.264 114.554 0.414 0.000 2.906 130 T HA 0.478 4.829 4.350 0.002 0.000 0.302 130 T C -0.820 174.111 174.700 0.385 0.000 1.002 130 T CA -0.378 61.895 62.100 0.288 0.000 0.988 130 T CB 0.445 69.345 68.868 0.053 0.000 0.972 130 T HN 0.531 nan 8.240 nan 0.000 0.447 131 Y N 3.443 123.905 120.300 0.271 0.000 2.304 131 Y HA 0.669 5.220 4.550 0.002 0.000 0.328 131 Y C 0.115 176.055 175.900 0.067 0.000 1.123 131 Y CA -0.748 57.473 58.100 0.201 0.000 1.218 131 Y CB 0.910 39.466 38.460 0.160 0.000 1.207 131 Y HN 0.709 nan 8.280 nan 0.000 0.495 132 R N 3.572 123.593 120.500 -0.798 0.000 2.771 132 R HA 0.375 4.716 4.340 0.002 0.000 0.274 132 R C -1.738 173.894 176.300 -1.113 0.000 0.987 132 R CA -1.281 54.388 56.100 -0.717 0.000 0.908 132 R CB 1.716 31.796 30.300 -0.367 0.000 1.213 132 R HN 0.652 nan 8.270 nan 0.000 0.468 133 N N 0.632 118.741 118.700 -0.986 0.000 2.558 133 N HA 0.118 4.859 4.740 0.002 0.000 0.285 133 N C -1.617 173.509 175.510 -0.639 0.000 1.112 133 N CA -0.411 52.065 53.050 -0.957 0.000 0.857 133 N CB 1.604 39.221 38.487 -1.450 0.000 1.376 133 N HN 0.612 nan 8.380 nan 0.000 0.526 134 T N 0.373 114.706 114.554 -0.368 0.000 2.856 134 T HA 0.326 4.677 4.350 0.002 0.000 0.292 134 T C -0.171 174.462 174.700 -0.112 0.000 0.980 134 T CA -0.352 61.633 62.100 -0.192 0.000 1.091 134 T CB 0.683 69.470 68.868 -0.134 0.000 0.936 134 T HN 0.465 nan 8.240 nan 0.000 0.503 135 D N 0.263 120.656 120.400 -0.013 0.000 2.837 135 D HA -0.228 4.413 4.640 0.002 0.000 0.230 135 D C 0.069 176.474 176.300 0.175 0.000 1.152 135 D CA 1.044 55.090 54.000 0.076 0.000 0.736 135 D CB -2.066 38.764 40.800 0.050 0.000 1.084 135 D HN 0.860 nan 8.370 nan 0.000 0.429 136 F N -0.208 119.715 119.950 -0.044 0.000 2.489 136 F HA -0.335 4.194 4.527 0.002 0.000 0.203 136 F C 0.188 176.014 175.800 0.043 0.000 1.030 136 F CA 0.783 58.759 58.000 -0.040 0.000 0.877 136 F CB -1.457 37.644 39.000 0.168 0.000 0.855 136 F HN 0.125 nan 8.300 nan 0.000 0.832 137 F N 0.727 120.652 119.950 -0.041 0.000 3.093 137 F HA -0.190 4.338 4.527 0.002 0.000 0.287 137 F C 1.495 177.334 175.800 0.066 0.000 0.882 137 F CA 1.358 59.343 58.000 -0.024 0.000 1.063 137 F CB -1.644 37.290 39.000 -0.110 0.000 1.097 137 F HN 1.112 nan 8.300 nan 0.000 0.604 138 G N -0.904 108.004 108.800 0.179 0.000 2.168 138 G HA2 -0.329 3.632 3.960 0.002 0.000 0.257 138 G HA3 -0.329 3.632 3.960 0.002 0.000 0.257 138 G C 0.818 175.825 174.900 0.178 0.000 0.997 138 G CA 0.549 45.738 45.100 0.149 0.000 0.708 138 G HN 0.587 nan 8.290 nan 0.000 0.520 139 L N -1.248 120.131 121.223 0.259 0.000 2.347 139 L HA 0.291 4.632 4.340 0.002 0.000 0.196 139 L C 1.245 178.243 176.870 0.213 0.000 1.072 139 L CA 0.386 55.379 54.840 0.256 0.000 0.817 139 L CB 0.204 42.484 42.059 0.367 0.000 1.029 139 L HN 0.075 nan 8.230 nan 0.000 0.478 140 V N 1.402 121.473 119.914 0.263 0.000 2.304 140 V HA 0.105 4.226 4.120 0.002 0.000 0.269 140 V C -0.735 175.452 176.094 0.156 0.000 1.036 140 V CA -0.656 61.753 62.300 0.182 0.000 0.840 140 V CB 0.692 32.612 31.823 0.162 0.000 1.036 140 V HN 0.162 nan 8.190 nan 0.000 0.466 141 D N 5.118 125.578 120.400 0.099 0.000 2.385 141 D HA 0.334 4.975 4.640 0.002 0.000 0.260 141 D C 1.080 177.383 176.300 0.005 0.000 1.326 141 D CA 1.198 55.232 54.000 0.056 0.000 1.023 141 D CB 1.133 41.959 40.800 0.044 0.000 1.083 141 D HN 0.864 nan 8.370 nan 0.000 0.517 142 G N 1.686 110.481 108.800 -0.009 0.000 3.382 142 G HA2 -0.200 3.761 3.960 0.002 0.000 0.214 142 G HA3 -0.200 3.761 3.960 0.002 0.000 0.214 142 G C -0.004 174.873 174.900 -0.037 0.000 1.025 142 G CA -0.647 44.362 45.100 -0.151 0.000 0.869 142 G HN 0.413 nan 8.290 nan 0.000 0.458 143 L N 3.374 124.700 121.223 0.172 0.000 2.295 143 L HA 0.695 5.036 4.340 0.002 0.000 0.288 143 L C -1.128 175.905 176.870 0.273 0.000 1.079 143 L CA -0.854 54.171 54.840 0.309 0.000 0.830 143 L CB 0.420 42.675 42.059 0.326 0.000 1.200 143 L HN 0.093 nan 8.230 nan 0.000 0.438 144 D N 4.993 125.524 120.400 0.218 0.000 2.228 144 D HA 0.666 5.307 4.640 0.002 0.000 0.247 144 D C -0.580 175.870 176.300 0.250 0.000 0.995 144 D CA 0.265 54.340 54.000 0.126 0.000 0.903 144 D CB 1.529 42.348 40.800 0.031 0.000 1.205 144 D HN 0.376 nan 8.370 nan 0.000 0.459 145 F N -1.100 118.876 119.950 0.044 0.000 2.745 145 F HA 0.871 5.399 4.527 0.002 0.000 0.316 145 F C -1.805 174.018 175.800 0.038 0.000 1.155 145 F CA -1.197 56.839 58.000 0.061 0.000 0.937 145 F CB 1.094 40.168 39.000 0.123 0.000 1.361 145 F HN 0.405 nan 8.300 nan 0.000 0.472 146 A N 0.642 123.676 122.820 0.356 0.000 2.594 146 A HA 0.755 5.076 4.320 0.002 0.000 0.295 146 A C -2.240 175.557 177.584 0.355 0.000 1.071 146 A CA -0.788 51.390 52.037 0.235 0.000 0.685 146 A CB 1.794 20.828 19.000 0.056 0.000 1.285 146 A HN 1.179 nan 8.150 nan 0.000 0.405 147 V N 1.963 122.105 119.914 0.381 0.000 2.419 147 V HA 0.490 4.611 4.120 0.002 0.000 0.287 147 V C -0.243 176.011 176.094 0.267 0.000 1.017 147 V CA -0.288 62.190 62.300 0.297 0.000 0.844 147 V CB 1.180 33.173 31.823 0.283 0.000 1.011 147 V HN 0.917 nan 8.190 nan 0.000 0.429 148 Q N 3.158 123.082 119.800 0.207 0.000 2.309 148 Q HA 0.613 4.954 4.340 0.002 0.000 0.264 148 Q C -1.977 174.203 176.000 0.301 0.000 1.008 148 Q CA -0.736 55.202 55.803 0.226 0.000 0.853 148 Q CB 2.745 31.536 28.738 0.088 0.000 1.314 148 Q HN 0.743 nan 8.270 nan 0.000 0.448 149 Y N 1.772 122.215 120.300 0.239 0.000 2.462 149 Y HA 0.380 4.931 4.550 0.002 0.000 0.346 149 Y C -1.486 174.605 175.900 0.318 0.000 0.976 149 Y CA -0.573 57.667 58.100 0.233 0.000 1.044 149 Y CB 1.992 40.570 38.460 0.196 0.000 1.230 149 Y HN 0.602 nan 8.280 nan 0.000 0.455 150 Q N 4.143 123.661 119.800 -0.471 0.000 2.292 150 Q HA 0.513 4.854 4.340 0.002 0.000 0.270 150 Q C -0.569 175.036 176.000 -0.658 0.000 1.024 150 Q CA -0.875 54.731 55.803 -0.329 0.000 0.768 150 Q CB 1.592 30.296 28.738 -0.057 0.000 1.250 150 Q HN 1.065 nan 8.270 nan 0.000 0.447 151 G N 2.705 111.291 108.800 -0.356 0.000 2.594 151 G HA2 0.057 4.018 3.960 0.002 0.000 0.243 151 G HA3 0.057 4.018 3.960 0.002 0.000 0.243 151 G C -0.532 174.320 174.900 -0.080 0.000 1.229 151 G CA -0.399 44.622 45.100 -0.132 0.000 0.843 151 G HN 0.673 nan 8.290 nan 0.000 0.578 152 K N 0.498 120.894 120.400 -0.006 0.000 2.489 152 K HA 0.019 4.340 4.320 0.002 0.000 0.278 152 K C -0.571 176.031 176.600 0.004 0.000 1.000 152 K CA 0.144 56.437 56.287 0.010 0.000 1.012 152 K CB 0.152 32.677 32.500 0.042 0.000 0.903 152 K HN 0.390 nan 8.250 nan 0.000 0.485 153 N N 3.016 121.711 118.700 -0.007 0.000 2.762 153 N HA 0.212 4.953 4.740 0.002 0.000 0.252 153 N C -0.307 175.196 175.510 -0.012 0.000 1.269 153 N CA -0.335 52.702 53.050 -0.022 0.000 0.799 153 N CB 1.703 40.152 38.487 -0.065 0.000 1.173 153 N HN 0.758 nan 8.380 nan 0.000 0.516 154 G N 0.067 108.869 108.800 0.003 0.000 2.829 154 G HA2 0.395 4.356 3.960 0.002 0.000 0.173 154 G HA3 0.395 4.356 3.960 0.002 0.000 0.173 154 G C 0.148 175.042 174.900 -0.011 0.000 1.476 154 G CA -0.182 44.926 45.100 0.014 0.000 1.072 154 G HN 0.373 nan 8.290 nan 0.000 0.577 155 S N -1.728 113.965 115.700 -0.011 0.000 2.745 155 S HA 0.607 5.079 4.470 0.002 0.000 0.292 155 S C 0.967 175.513 174.600 -0.091 0.000 1.133 155 S CA 0.242 58.404 58.200 -0.063 0.000 0.998 155 S CB 1.680 64.851 63.200 -0.047 0.000 1.087 155 S HN 1.148 nan 8.310 nan 0.000 0.551 156 A N -0.371 122.326 122.820 -0.206 0.000 2.178 156 A HA 0.218 4.539 4.320 0.002 0.000 0.211 156 A C 0.276 177.836 177.584 -0.040 0.000 1.157 156 A CA 0.244 52.182 52.037 -0.165 0.000 0.780 156 A CB -0.514 18.356 19.000 -0.217 0.000 0.828 156 A HN 0.799 nan 8.150 nan 0.000 0.476 157 H N -0.484 118.588 119.070 0.004 0.000 2.690 157 H HA 0.436 4.993 4.556 0.002 0.000 0.280 157 H C 1.541 176.854 175.328 -0.025 0.000 1.138 157 H CA -0.359 55.685 56.048 -0.006 0.000 1.241 157 H CB 0.166 29.929 29.762 0.002 0.000 1.394 157 H HN 0.362 nan 8.280 nan 0.000 0.489 158 G N 4.079 112.927 108.800 0.081 0.000 4.637 158 G HA2 -0.379 3.582 3.960 0.002 0.000 0.359 158 G HA3 -0.379 3.582 3.960 0.002 0.000 0.359 158 G C 0.350 175.225 174.900 -0.041 0.000 1.577 158 G CA 0.664 45.767 45.100 0.005 0.000 1.463 158 G HN 0.587 nan 8.290 nan 0.000 0.849 159 E N 1.961 122.107 120.200 -0.089 0.000 2.217 159 E HA 0.439 4.790 4.350 0.002 0.000 0.279 159 E C 0.848 177.387 176.600 -0.102 0.000 1.068 159 E CA 0.405 56.686 56.400 -0.198 0.000 0.882 159 E CB 0.418 29.849 29.700 -0.449 0.000 1.039 159 E HN 1.707 nan 8.360 nan 0.000 0.418 160 G N 3.820 112.580 108.800 -0.065 0.000 2.256 160 G HA2 -0.310 3.651 3.960 0.002 0.000 0.272 160 G HA3 -0.310 3.651 3.960 0.002 0.000 0.272 160 G C -0.094 174.820 174.900 0.024 0.000 1.076 160 G CA 0.255 45.367 45.100 0.021 0.000 0.882 160 G HN 0.505 nan 8.290 nan 0.000 0.497 161 M N 1.211 120.815 119.600 0.006 0.000 2.367 161 M HA 0.730 5.211 4.480 0.002 0.000 0.339 161 M C 0.678 176.986 176.300 0.012 0.000 1.177 161 M CA 0.189 55.493 55.300 0.006 0.000 1.068 161 M CB 1.420 34.022 32.600 0.005 0.000 1.602 161 M HN 0.605 nan 8.290 nan 0.000 0.457 162 T N -0.677 113.882 114.554 0.009 0.000 2.887 162 T HA 0.297 4.648 4.350 0.002 0.000 0.292 162 T C 0.511 175.219 174.700 0.012 0.000 1.087 162 T CA -0.456 61.653 62.100 0.016 0.000 1.009 162 T CB 1.458 70.337 68.868 0.017 0.000 1.203 162 T HN 0.699 nan 8.240 nan 0.000 0.518 163 T N 0.729 115.295 114.554 0.021 0.000 2.881 163 T HA -0.094 4.257 4.350 0.002 0.000 0.270 163 T C 1.323 176.032 174.700 0.015 0.000 1.068 163 T CA 1.750 63.862 62.100 0.021 0.000 1.131 163 T CB -0.788 68.098 68.868 0.030 0.000 0.871 163 T HN 0.763 nan 8.240 nan 0.000 0.479 164 N N 0.461 119.168 118.700 0.012 0.000 2.251 164 N HA 0.201 4.942 4.740 0.002 0.000 0.217 164 N C 0.717 176.216 175.510 -0.017 0.000 1.124 164 N CA -0.170 52.881 53.050 0.001 0.000 0.843 164 N CB -0.469 38.020 38.487 0.004 0.000 1.024 164 N HN 0.324 nan 8.380 nan 0.000 0.501 165 G N 1.336 110.123 108.800 -0.022 0.000 2.484 165 G HA2 0.154 4.115 3.960 0.002 0.000 0.235 165 G HA3 0.154 4.115 3.960 0.002 0.000 0.235 165 G C 0.107 174.969 174.900 -0.064 0.000 1.282 165 G CA -0.536 44.539 45.100 -0.041 0.000 0.857 165 G HN 0.517 nan 8.290 nan 0.000 0.571 166 R N 1.544 122.000 120.500 -0.073 0.000 2.562 166 R HA 0.348 4.690 4.340 0.002 0.000 0.298 166 R C -1.087 175.150 176.300 -0.105 0.000 0.961 166 R CA -0.859 55.191 56.100 -0.082 0.000 0.881 166 R CB 1.896 32.155 30.300 -0.068 0.000 1.159 166 R HN 0.300 nan 8.270 nan 0.000 0.450 167 D N 0.507 120.832 120.400 -0.125 0.000 2.347 167 D HA -0.057 4.584 4.640 0.002 0.000 0.215 167 D C -0.165 176.088 176.300 -0.077 0.000 0.976 167 D CA 0.975 54.894 54.000 -0.136 0.000 0.884 167 D CB 0.088 40.802 40.800 -0.145 0.000 0.915 167 D HN 0.515 nan 8.370 nan 0.000 0.526 168 D N -0.064 120.297 120.400 -0.065 0.000 2.382 168 D HA 0.002 4.643 4.640 0.002 0.000 0.245 168 D C 1.238 177.489 176.300 -0.082 0.000 1.120 168 D CA -0.148 53.819 54.000 -0.055 0.000 0.890 168 D CB 1.902 42.689 40.800 -0.022 0.000 1.201 168 D HN -0.213 nan 8.370 nan 0.000 0.433 169 V N 3.454 123.262 119.914 -0.177 0.000 2.825 169 V HA -0.094 4.027 4.120 0.002 0.000 0.246 169 V C 1.777 177.783 176.094 -0.146 0.000 1.068 169 V CA 0.682 62.859 62.300 -0.206 0.000 1.088 169 V CB -0.543 31.080 31.823 -0.334 0.000 0.733 169 V HN 0.490 nan 8.190 nan 0.000 0.468 170 F N 0.956 120.921 119.950 0.025 0.000 2.325 170 F HA -0.022 4.507 4.527 0.002 0.000 0.299 170 F C 2.307 178.055 175.800 -0.086 0.000 1.090 170 F CA 1.021 59.033 58.000 0.019 0.000 1.392 170 F CB -0.486 38.433 39.000 -0.136 0.000 1.053 170 F HN 0.199 nan 8.300 nan 0.000 0.521 171 E N -0.141 120.091 120.200 0.053 0.000 2.285 171 E HA -0.082 4.269 4.350 0.002 0.000 0.194 171 E C 0.708 177.241 176.600 -0.112 0.000 0.997 171 E CA 0.162 56.528 56.400 -0.055 0.000 0.845 171 E CB -0.077 29.589 29.700 -0.058 0.000 0.782 171 E HN 0.500 nan 8.360 nan 0.000 0.491 172 Q N 1.224 120.973 119.800 -0.085 0.000 2.492 172 Q HA 0.130 4.471 4.340 0.002 0.000 0.238 172 Q C 0.091 176.016 176.000 -0.126 0.000 1.045 172 Q CA 0.267 56.027 55.803 -0.073 0.000 0.934 172 Q CB 0.560 29.293 28.738 -0.009 0.000 1.276 172 Q HN 0.215 nan 8.270 nan 0.000 0.521 173 N N -1.485 117.203 118.700 -0.020 0.000 3.046 173 N HA 0.448 5.189 4.740 0.002 0.000 0.243 173 N C -1.046 174.529 175.510 0.108 0.000 1.452 173 N CA -0.691 52.432 53.050 0.121 0.000 0.882 173 N CB 1.120 39.681 38.487 0.123 0.000 1.425 173 N HN 0.591 nan 8.380 nan 0.000 0.517 174 G N -0.322 108.562 108.800 0.140 0.000 2.938 174 G HA2 0.405 4.366 3.960 0.002 0.000 0.258 174 G HA3 0.405 4.366 3.960 0.002 0.000 0.258 174 G C -1.145 173.764 174.900 0.014 0.000 1.356 174 G CA -0.449 44.689 45.100 0.064 0.000 1.052 174 G HN 0.603 nan 8.290 nan 0.000 0.550 175 D N -0.416 119.984 120.400 0.000 0.000 2.417 175 D HA 0.473 5.114 4.640 0.002 0.000 0.250 175 D C 0.492 176.765 176.300 -0.045 0.000 1.166 175 D CA 0.986 54.952 54.000 -0.056 0.000 0.881 175 D CB 1.277 42.120 40.800 0.070 0.000 1.164 175 D HN 0.571 nan 8.370 nan 0.000 0.467 176 G N 0.340 109.068 108.800 -0.120 0.000 2.659 176 G HA2 0.565 4.526 3.960 0.002 0.000 0.296 176 G HA3 0.565 4.526 3.960 0.002 0.000 0.296 176 G C -1.297 173.617 174.900 0.023 0.000 1.369 176 G CA -0.525 44.559 45.100 -0.027 0.000 0.937 176 G HN 0.383 nan 8.290 nan 0.000 0.485 177 V N 0.002 119.960 119.914 0.073 0.000 2.628 177 V HA 0.954 5.075 4.120 0.002 0.000 0.306 177 V C 0.583 176.710 176.094 0.056 0.000 1.045 177 V CA 0.039 62.410 62.300 0.119 0.000 0.905 177 V CB 1.899 33.805 31.823 0.139 0.000 0.997 177 V HN 1.221 nan 8.190 nan 0.000 0.436 178 G N 1.396 110.237 108.800 0.068 0.000 2.690 178 G HA2 0.776 4.737 3.960 0.002 0.000 0.293 178 G HA3 0.776 4.737 3.960 0.002 0.000 0.293 178 G C -0.764 174.159 174.900 0.038 0.000 1.399 178 G CA -0.161 44.948 45.100 0.016 0.000 0.890 178 G HN 1.093 nan 8.290 nan 0.000 0.485 179 G N -0.936 107.870 108.800 0.010 0.000 2.680 179 G HA2 0.847 4.808 3.960 0.002 0.000 0.290 179 G HA3 0.847 4.808 3.960 0.002 0.000 0.290 179 G C -0.696 174.218 174.900 0.022 0.000 1.355 179 G CA 0.041 45.171 45.100 0.049 0.000 0.903 179 G HN 1.680 nan 8.290 nan 0.000 0.474 180 S N -0.969 114.774 115.700 0.072 0.000 2.535 180 S HA 0.730 5.201 4.470 0.002 0.000 0.272 180 S C -1.283 173.395 174.600 0.130 0.000 1.149 180 S CA -0.741 57.486 58.200 0.045 0.000 0.888 180 S CB 1.658 64.855 63.200 -0.005 0.000 1.110 180 S HN 0.688 nan 8.310 nan 0.000 0.463 181 I N 2.665 123.294 120.570 0.099 0.000 2.534 181 I HA 0.415 4.586 4.170 0.002 0.000 0.286 181 I C -0.569 175.641 176.117 0.155 0.000 1.094 181 I CA -0.409 60.990 61.300 0.165 0.000 1.055 181 I CB 2.383 40.455 38.000 0.120 0.000 1.225 181 I HN 0.954 nan 8.210 nan 0.000 0.435 182 T N 2.278 116.959 114.554 0.212 0.000 2.885 182 T HA 0.610 4.961 4.350 0.002 0.000 0.285 182 T C -1.104 173.799 174.700 0.339 0.000 1.019 182 T CA -0.828 61.446 62.100 0.289 0.000 1.010 182 T CB 2.316 71.383 68.868 0.332 0.000 1.022 182 T HN 0.410 nan 8.240 nan 0.000 0.466 183 Y N 1.877 122.309 120.300 0.220 0.000 2.354 183 Y HA 0.514 5.065 4.550 0.002 0.000 0.330 183 Y C -1.085 174.915 175.900 0.166 0.000 1.011 183 Y CA -0.872 57.325 58.100 0.162 0.000 1.099 183 Y CB 1.595 40.129 38.460 0.122 0.000 1.179 183 Y HN 0.800 nan 8.280 nan 0.000 0.442 184 N N 4.794 123.278 118.700 -0.360 0.000 2.314 184 N HA 0.366 5.107 4.740 0.002 0.000 0.304 184 N C -2.277 173.029 175.510 -0.340 0.000 1.073 184 N CA -0.637 52.260 53.050 -0.254 0.000 0.822 184 N CB 2.607 40.998 38.487 -0.161 0.000 1.280 184 N HN 0.670 nan 8.380 nan 0.000 0.489 185 Y N 1.222 121.385 120.300 -0.228 0.000 2.282 185 Y HA 0.054 4.605 4.550 0.002 0.000 0.317 185 Y C -0.793 175.148 175.900 0.069 0.000 1.236 185 Y CA -0.614 57.417 58.100 -0.114 0.000 1.134 185 Y CB 0.292 38.713 38.460 -0.064 0.000 1.267 185 Y HN 0.595 nan 8.280 nan 0.000 0.410 186 E N 4.095 124.106 120.200 -0.315 0.000 2.586 186 E HA -0.265 4.086 4.350 0.002 0.000 0.259 186 E C 1.101 177.670 176.600 -0.052 0.000 1.107 186 E CA 1.666 57.911 56.400 -0.257 0.000 0.754 186 E CB -1.461 27.978 29.700 -0.436 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 -0.123 0.000 2.527 187 G HA2 -0.356 3.606 3.960 0.002 0.000 0.218 187 G HA3 -0.356 3.606 3.960 0.002 0.000 0.218 187 G C 0.290 175.060 174.900 -0.217 0.000 1.177 187 G CA 0.018 44.948 45.100 -0.283 0.000 0.695 187 G HN 0.201 nan 8.290 nan 0.000 0.517 188 F N 2.042 122.005 119.950 0.023 0.000 2.553 188 F HA 0.453 4.981 4.527 0.002 0.000 0.356 188 F C 1.265 177.069 175.800 0.008 0.000 1.142 188 F CA 1.328 59.374 58.000 0.077 0.000 1.322 188 F CB 1.176 40.252 39.000 0.126 0.000 1.126 188 F HN 0.477 nan 8.300 nan 0.000 0.599 189 G N 4.176 113.073 108.800 0.162 0.000 2.575 189 G HA2 0.516 4.477 3.960 0.002 0.000 0.279 189 G HA3 0.516 4.477 3.960 0.002 0.000 0.279 189 G C -1.106 173.970 174.900 0.294 0.000 1.460 189 G CA -0.560 44.593 45.100 0.088 0.000 1.214 189 G HN 0.548 nan 8.290 nan 0.000 0.582 190 I N 1.311 122.122 120.570 0.402 0.000 2.581 190 I HA 0.599 4.771 4.170 0.002 0.000 0.288 190 I C 0.820 177.220 176.117 0.472 0.000 1.047 190 I CA -0.112 61.424 61.300 0.392 0.000 1.374 190 I CB 1.804 39.965 38.000 0.269 0.000 1.423 190 I HN 0.537 nan 8.210 nan 0.000 0.549 191 G N 4.500 113.485 108.800 0.308 0.000 2.608 191 G HA2 0.632 4.593 3.960 0.002 0.000 0.285 191 G HA3 0.632 4.593 3.960 0.002 0.000 0.285 191 G C -1.423 173.458 174.900 -0.031 0.000 1.407 191 G CA -0.288 44.853 45.100 0.069 0.000 1.276 191 G HN 0.786 nan 8.290 nan 0.000 0.587 192 A N 1.039 123.856 122.820 -0.006 0.000 2.340 192 A HA 1.062 5.383 4.320 0.002 0.000 0.331 192 A C 0.068 177.627 177.584 -0.041 0.000 1.140 192 A CA -0.228 51.804 52.037 -0.009 0.000 0.801 192 A CB 1.848 20.864 19.000 0.026 0.000 1.234 192 A HN 2.374 nan 8.150 nan 0.000 0.469 193 A N 0.949 123.741 122.820 -0.046 0.000 2.512 193 A HA 0.589 4.910 4.320 0.002 0.000 0.294 193 A C -1.473 176.054 177.584 -0.094 0.000 1.054 193 A CA -0.300 51.693 52.037 -0.073 0.000 0.756 193 A CB 0.960 19.885 19.000 -0.125 0.000 1.293 193 A HN 1.470 nan 8.150 nan 0.000 0.395 194 V N 2.154 121.995 119.914 -0.121 0.000 2.525 194 V HA 0.771 4.893 4.120 0.002 0.000 0.299 194 V C 0.322 176.287 176.094 -0.215 0.000 1.034 194 V CA -0.106 62.045 62.300 -0.248 0.000 0.863 194 V CB 1.554 33.231 31.823 -0.244 0.000 0.999 194 V HN 1.288 nan 8.190 nan 0.000 0.423 195 S N 3.040 118.584 115.700 -0.260 0.000 2.648 195 S HA 0.887 5.358 4.470 0.002 0.000 0.305 195 S C -0.487 173.985 174.600 -0.214 0.000 1.094 195 S CA -0.530 57.569 58.200 -0.168 0.000 0.983 195 S CB 2.157 65.299 63.200 -0.097 0.000 1.101 195 S HN 0.975 nan 8.310 nan 0.000 0.514 196 S N 1.110 116.732 115.700 -0.130 0.000 2.653 196 S HA 0.562 5.033 4.470 0.002 0.000 0.268 196 S C -1.468 173.079 174.600 -0.088 0.000 1.153 196 S CA -0.522 57.602 58.200 -0.127 0.000 1.036 196 S CB 0.670 63.811 63.200 -0.098 0.000 1.103 196 S HN 0.781 nan 8.310 nan 0.000 0.466 197 S N 3.621 119.236 115.700 -0.142 0.000 2.503 197 S HA 0.504 4.975 4.470 0.002 0.000 0.301 197 S C -0.371 174.146 174.600 -0.139 0.000 1.087 197 S CA -0.871 57.258 58.200 -0.118 0.000 1.042 197 S CB 1.689 64.823 63.200 -0.110 0.000 1.043 197 S HN 0.789 nan 8.310 nan 0.000 0.489 198 K N 1.392 121.756 120.400 -0.059 0.000 2.230 198 K HA 0.261 4.582 4.320 0.002 0.000 0.253 198 K C -0.322 176.255 176.600 -0.040 0.000 1.008 198 K CA -0.047 56.216 56.287 -0.040 0.000 0.910 198 K CB 0.470 32.976 32.500 0.009 0.000 0.994 198 K HN 0.527 nan 8.250 nan 0.000 0.495 199 R N 0.498 120.977 120.500 -0.036 0.000 2.854 199 R HA 0.296 4.637 4.340 0.002 0.000 0.271 199 R C -0.671 175.651 176.300 0.037 0.000 0.996 199 R CA -0.850 55.244 56.100 -0.011 0.000 0.961 199 R CB 2.021 32.246 30.300 -0.125 0.000 1.182 199 R HN 0.606 nan 8.270 nan 0.000 0.479 200 T N 0.187 114.781 114.554 0.066 0.000 2.882 200 T HA -0.003 4.348 4.350 0.002 0.000 0.287 200 T C 0.600 175.378 174.700 0.130 0.000 1.014 200 T CA -0.486 61.680 62.100 0.111 0.000 1.049 200 T CB 0.740 69.677 68.868 0.114 0.000 1.001 200 T HN 0.655 nan 8.240 nan 0.000 0.525 201 W N 1.542 122.848 121.300 0.010 0.000 2.338 201 W HA -0.167 4.494 4.660 0.002 0.000 0.304 201 W C 1.460 177.990 176.519 0.020 0.000 1.212 201 W CA 1.540 58.892 57.345 0.013 0.000 1.264 201 W CB -0.175 29.295 29.460 0.016 0.000 1.142 201 W HN 0.721 nan 8.180 nan 0.000 0.512 202 D N -0.349 120.241 120.400 0.318 0.000 2.117 202 D HA -0.239 4.402 4.640 0.002 0.000 0.197 202 D C 2.088 178.397 176.300 0.016 0.000 0.987 202 D CA 1.725 55.829 54.000 0.172 0.000 0.829 202 D CB -0.767 40.145 40.800 0.187 0.000 0.961 202 D HN 0.389 nan 8.370 nan 0.000 0.460 203 Q N -0.037 119.784 119.800 0.035 0.000 2.135 203 Q HA -0.118 4.223 4.340 0.002 0.000 0.204 203 Q C 1.598 177.601 176.000 0.004 0.000 0.981 203 Q CA 0.987 56.826 55.803 0.060 0.000 0.856 203 Q CB -0.025 28.675 28.738 -0.062 0.000 0.902 203 Q HN 0.296 nan 8.270 nan 0.000 0.425 204 N N 0.331 118.954 118.700 -0.128 0.000 2.333 204 N HA -0.043 4.698 4.740 0.002 0.000 0.178 204 N C 0.484 175.867 175.510 -0.212 0.000 1.018 204 N CA 0.752 53.706 53.050 -0.159 0.000 0.882 204 N CB 0.066 38.424 38.487 -0.215 0.000 0.984 204 N HN 0.218 nan 8.380 nan 0.000 0.434 205 N N 0.150 118.621 118.700 -0.382 0.000 2.389 205 N HA 0.075 4.816 4.740 0.002 0.000 0.260 205 N C 0.394 175.742 175.510 -0.271 0.000 1.191 205 N CA 0.169 52.922 53.050 -0.494 0.000 0.885 205 N CB 0.505 38.264 38.487 -1.214 0.000 1.162 205 N HN 0.268 nan 8.380 nan 0.000 0.512 206 T N -3.927 110.557 114.554 -0.117 0.000 3.069 206 T HA 0.255 4.606 4.350 0.002 0.000 0.252 206 T C 1.331 176.021 174.700 -0.016 0.000 1.053 206 T CA 0.287 62.364 62.100 -0.039 0.000 0.964 206 T CB 0.331 69.184 68.868 -0.026 0.000 1.005 206 T HN 0.229 nan 8.240 nan 0.000 0.532 207 G N 1.489 110.278 108.800 -0.018 0.000 2.147 207 G HA2 -0.211 3.750 3.960 0.002 0.000 0.244 207 G HA3 -0.211 3.750 3.960 0.002 0.000 0.244 207 G C -0.085 174.848 174.900 0.055 0.000 1.005 207 G CA 0.150 45.257 45.100 0.012 0.000 0.713 207 G HN 0.617 nan 8.290 nan 0.000 0.515 208 L N 0.513 121.790 121.223 0.089 0.000 2.421 208 L HA 0.634 4.975 4.340 0.002 0.000 0.263 208 L C 1.732 178.722 176.870 0.201 0.000 1.122 208 L CA -1.166 53.752 54.840 0.130 0.000 0.804 208 L CB 0.723 42.845 42.059 0.105 0.000 1.150 208 L HN 0.357 nan 8.230 nan 0.000 0.457 209 I N -1.270 119.424 120.570 0.207 0.000 3.004 209 I HA 0.435 4.606 4.170 0.002 0.000 0.287 209 I C 1.031 177.351 176.117 0.338 0.000 1.144 209 I CA -0.221 61.219 61.300 0.233 0.000 1.353 209 I CB 0.244 38.374 38.000 0.216 0.000 1.417 209 I HN 0.762 nan 8.210 nan 0.000 0.602 210 G N 2.533 111.494 108.800 0.268 0.000 2.314 210 G HA2 -0.204 3.757 3.960 0.002 0.000 0.292 210 G HA3 -0.204 3.757 3.960 0.002 0.000 0.292 210 G C 0.068 175.107 174.900 0.231 0.000 1.059 210 G CA 0.326 45.592 45.100 0.276 0.000 0.982 210 G HN 1.272 nan 8.290 nan 0.000 0.505 211 T N -1.847 112.789 114.554 0.136 0.000 2.902 211 T HA 0.911 5.262 4.350 0.002 0.000 0.283 211 T C 0.630 175.310 174.700 -0.033 0.000 1.009 211 T CA 0.222 62.334 62.100 0.020 0.000 1.051 211 T CB 2.993 71.878 68.868 0.028 0.000 0.999 211 T HN 1.774 nan 8.240 nan 0.000 0.474 212 G N 0.604 109.347 108.800 -0.095 0.000 2.554 212 G HA2 0.401 4.362 3.960 0.002 0.000 0.306 212 G HA3 0.401 4.362 3.960 0.002 0.000 0.306 212 G C -0.251 174.591 174.900 -0.096 0.000 1.320 212 G CA -0.182 44.872 45.100 -0.077 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 0.053 4.694 4.640 0.002 0.000 0.202 213 D C 0.840 177.089 176.300 -0.086 0.000 0.970 213 D CA 0.992 54.957 54.000 -0.058 0.000 0.837 213 D CB 0.203 40.987 40.800 -0.026 0.000 0.981 213 D HN 0.343 nan 8.370 nan 0.000 0.475 214 R N -0.389 120.053 120.500 -0.097 0.000 2.628 214 R HA 0.724 5.065 4.340 0.002 0.000 0.288 214 R C -1.010 175.168 176.300 -0.205 0.000 0.980 214 R CA -0.896 55.123 56.100 -0.136 0.000 0.891 214 R CB 2.309 32.569 30.300 -0.067 0.000 1.188 214 R HN -0.016 nan 8.270 nan 0.000 0.450 215 A N 2.655 125.242 122.820 -0.389 0.000 2.289 215 A HA 0.406 4.727 4.320 0.002 0.000 0.298 215 A C -0.532 176.857 177.584 -0.325 0.000 1.208 215 A CA -0.375 51.367 52.037 -0.492 0.000 0.845 215 A CB 0.554 18.846 19.000 -1.179 0.000 1.125 215 A HN 0.747 nan 8.150 nan 0.000 0.517 216 E N 0.630 120.716 120.200 -0.190 0.000 2.317 216 E HA 0.604 4.955 4.350 0.002 0.000 0.270 216 E C -0.878 175.580 176.600 -0.236 0.000 0.885 216 E CA -0.777 55.502 56.400 -0.202 0.000 0.760 216 E CB 2.388 32.018 29.700 -0.116 0.000 1.227 216 E HN 0.714 nan 8.360 nan 0.000 0.434 217 T N -0.775 113.585 114.554 -0.324 0.000 2.893 217 T HA 0.594 4.945 4.350 0.002 0.000 0.293 217 T C -1.276 173.147 174.700 -0.461 0.000 1.027 217 T CA -0.619 61.338 62.100 -0.238 0.000 0.988 217 T CB 0.614 69.413 68.868 -0.116 0.000 1.043 217 T HN 0.358 nan 8.240 nan 0.000 0.461 218 Y N 0.640 120.876 120.300 -0.106 0.000 2.409 218 Y HA 0.652 5.203 4.550 0.002 0.000 0.343 218 Y C 0.268 176.174 175.900 0.010 0.000 0.973 218 Y CA -0.742 57.322 58.100 -0.059 0.000 1.064 218 Y CB 3.000 41.413 38.460 -0.079 0.000 1.207 218 Y HN 0.822 nan 8.280 nan 0.000 0.452 219 T N 1.945 116.575 114.554 0.126 0.000 3.143 219 T HA 0.529 4.880 4.350 0.002 0.000 0.312 219 T C -0.226 174.512 174.700 0.064 0.000 0.986 219 T CA -0.912 61.242 62.100 0.089 0.000 1.024 219 T CB 1.250 70.112 68.868 -0.010 0.000 1.030 219 T HN 0.899 nan 8.240 nan 0.000 0.448 220 G N 0.781 109.650 108.800 0.116 0.000 2.417 220 G HA2 0.777 4.739 3.960 0.002 0.000 0.334 220 G HA3 0.777 4.739 3.960 0.002 0.000 0.334 220 G C -0.438 174.517 174.900 0.093 0.000 1.150 220 G CA -0.916 44.240 45.100 0.094 0.000 0.923 220 G HN 0.946 nan 8.290 nan 0.000 0.485 221 G N -0.370 108.476 108.800 0.077 0.000 2.766 221 G HA2 0.566 4.527 3.960 0.002 0.000 0.297 221 G HA3 0.566 4.527 3.960 0.002 0.000 0.297 221 G C -1.374 173.745 174.900 0.363 0.000 1.431 221 G CA -0.630 44.549 45.100 0.131 0.000 1.042 221 G HN 0.665 nan 8.290 nan 0.000 0.542 222 L N 1.117 122.586 121.223 0.409 0.000 2.401 222 L HA 0.775 5.116 4.340 0.002 0.000 0.266 222 L C -0.240 176.771 176.870 0.234 0.000 0.991 222 L CA -0.989 54.072 54.840 0.368 0.000 0.818 222 L CB 2.786 44.994 42.059 0.249 0.000 1.321 222 L HN 0.803 nan 8.230 nan 0.000 0.413 223 K N 1.396 121.798 120.400 0.004 0.000 2.532 223 K HA 0.582 4.903 4.320 0.002 0.000 0.265 223 K C -1.940 174.478 176.600 -0.305 0.000 0.948 223 K CA -0.955 55.150 56.287 -0.303 0.000 0.842 223 K CB 2.473 34.577 32.500 -0.661 0.000 1.392 223 K HN 0.399 nan 8.250 nan 0.000 0.436 224 Y N 1.489 121.449 120.300 -0.567 0.000 2.346 224 Y HA 0.378 4.929 4.550 0.002 0.000 0.332 224 Y C -1.696 173.891 175.900 -0.521 0.000 0.985 224 Y CA -0.854 56.869 58.100 -0.628 0.000 1.112 224 Y CB 2.009 40.033 38.460 -0.727 0.000 1.170 224 Y HN 0.843 nan 8.280 nan 0.000 0.447 225 D N 5.442 125.248 120.400 -0.990 0.000 2.400 225 D HA 0.649 5.290 4.640 0.002 0.000 0.272 225 D C -1.473 174.394 176.300 -0.721 0.000 1.220 225 D CA 0.166 53.789 54.000 -0.628 0.000 0.897 225 D CB 0.483 41.102 40.800 -0.302 0.000 1.134 225 D HN 0.801 nan 8.370 nan 0.000 0.507 226 A N 2.113 124.399 122.820 -0.890 0.000 2.597 226 A HA 0.561 4.882 4.320 0.002 0.000 0.292 226 A C -0.371 177.020 177.584 -0.322 0.000 1.057 226 A CA -0.831 50.862 52.037 -0.572 0.000 0.674 226 A CB 0.589 19.252 19.000 -0.562 0.000 1.278 226 A HN 0.229 nan 8.150 nan 0.000 0.416 227 N N 1.756 120.355 118.700 -0.168 0.000 2.738 227 N HA -0.178 4.563 4.740 0.002 0.000 0.249 227 N C 0.241 175.703 175.510 -0.080 0.000 1.047 227 N CA 1.336 54.347 53.050 -0.064 0.000 0.707 227 N CB -1.162 37.352 38.487 0.044 0.000 0.937 227 N HN 0.789 nan 8.380 nan 0.000 0.545 228 N N -2.501 116.074 118.700 -0.208 0.000 2.815 228 N HA -0.226 4.515 4.740 0.002 0.000 0.247 228 N C -0.555 174.755 175.510 -0.333 0.000 1.030 228 N CA 1.481 54.295 53.050 -0.392 0.000 0.881 228 N CB -0.895 37.170 38.487 -0.703 0.000 1.134 228 N HN 0.644 nan 8.380 nan 0.000 0.582 229 I N 0.464 120.961 120.570 -0.122 0.000 2.441 229 I HA 0.247 4.418 4.170 0.002 0.000 0.295 229 I C -0.472 175.628 176.117 -0.028 0.000 0.994 229 I CA -0.806 60.510 61.300 0.027 0.000 1.144 229 I CB 1.521 39.635 38.000 0.190 0.000 1.314 229 I HN -0.062 nan 8.210 nan 0.000 0.445 230 Y N 7.315 127.562 120.300 -0.088 0.000 2.426 230 Y HA 0.545 5.096 4.550 0.002 0.000 0.325 230 Y C -1.353 174.536 175.900 -0.017 0.000 0.989 230 Y CA -0.585 57.445 58.100 -0.116 0.000 1.284 230 Y CB 0.867 39.246 38.460 -0.134 0.000 1.104 230 Y HN 0.338 nan 8.280 nan 0.000 0.481 231 L N 5.671 126.708 121.223 -0.310 0.000 2.307 231 L HA 0.946 5.287 4.340 0.002 0.000 0.284 231 L C -0.567 176.039 176.870 -0.440 0.000 1.023 231 L CA -0.953 53.752 54.840 -0.224 0.000 0.810 231 L CB 1.571 43.602 42.059 -0.047 0.000 1.231 231 L HN 0.739 nan 8.230 nan 0.000 0.423 232 A N 2.773 125.420 122.820 -0.289 0.000 2.555 232 A HA 0.883 5.205 4.320 0.002 0.000 0.297 232 A C -1.302 176.266 177.584 -0.026 0.000 1.060 232 A CA -0.149 51.770 52.037 -0.197 0.000 0.710 232 A CB 1.742 20.533 19.000 -0.347 0.000 1.282 232 A HN 0.801 nan 8.150 nan 0.000 0.399 233 A N 1.192 124.036 122.820 0.040 0.000 2.530 233 A HA 1.016 5.337 4.320 0.002 0.000 0.288 233 A C -0.951 176.662 177.584 0.050 0.000 1.172 233 A CA -0.259 51.759 52.037 -0.030 0.000 0.733 233 A CB 1.731 20.764 19.000 0.056 0.000 1.320 233 A HN 2.174 nan 8.150 nan 0.000 0.419 234 Q N -0.980 118.785 119.800 -0.058 0.000 2.479 234 Q HA 0.575 4.916 4.340 0.002 0.000 0.276 234 Q C -1.994 174.116 176.000 0.184 0.000 0.989 234 Q CA -0.448 55.408 55.803 0.089 0.000 0.864 234 Q CB 0.973 29.727 28.738 0.026 0.000 1.444 234 Q HN 0.776 nan 8.270 nan 0.000 0.388 235 Y N 1.036 121.441 120.300 0.175 0.000 2.335 235 Y HA 0.718 5.269 4.550 0.002 0.000 0.338 235 Y C -0.961 175.013 175.900 0.124 0.000 0.977 235 Y CA -0.385 57.840 58.100 0.208 0.000 1.114 235 Y CB 2.237 40.813 38.460 0.195 0.000 1.182 235 Y HN 0.788 nan 8.280 nan 0.000 0.463 236 T N 5.977 120.639 114.554 0.179 0.000 2.906 236 T HA 0.199 4.550 4.350 0.002 0.000 0.302 236 T C -1.094 173.726 174.700 0.199 0.000 1.002 236 T CA -0.633 61.587 62.100 0.200 0.000 0.988 236 T CB 1.047 69.993 68.868 0.129 0.000 0.972 236 T HN 0.613 nan 8.240 nan 0.000 0.447 237 Q N 2.475 122.459 119.800 0.307 0.000 2.256 237 Q HA 0.660 5.001 4.340 0.002 0.000 0.257 237 Q C -0.493 175.592 176.000 0.142 0.000 0.936 237 Q CA -0.621 55.337 55.803 0.259 0.000 0.903 237 Q CB 1.000 29.922 28.738 0.306 0.000 1.263 237 Q HN 0.750 nan 8.270 nan 0.000 0.440 238 T N 0.469 115.098 114.554 0.125 0.000 2.893 238 T HA 0.482 4.833 4.350 0.002 0.000 0.293 238 T C -1.071 173.749 174.700 0.200 0.000 1.027 238 T CA -0.587 61.556 62.100 0.072 0.000 0.988 238 T CB 0.618 69.564 68.868 0.130 0.000 1.043 238 T HN 0.499 nan 8.240 nan 0.000 0.461 239 Y N 1.931 122.298 120.300 0.112 0.000 2.342 239 Y HA 0.394 4.945 4.550 0.002 0.000 0.338 239 Y C 0.930 176.837 175.900 0.010 0.000 0.965 239 Y CA -1.353 56.788 58.100 0.069 0.000 1.159 239 Y CB 1.021 39.517 38.460 0.060 0.000 1.157 239 Y HN 0.763 nan 8.280 nan 0.000 0.486 240 N N 1.396 120.212 118.700 0.193 0.000 2.725 240 N HA -0.247 4.494 4.740 0.002 0.000 0.249 240 N C 0.326 175.815 175.510 -0.035 0.000 1.103 240 N CA 0.927 54.025 53.050 0.081 0.000 0.707 240 N CB -0.790 37.676 38.487 -0.034 0.000 1.043 240 N HN 0.835 nan 8.380 nan 0.000 0.553 241 A N -1.034 121.865 122.820 0.131 0.000 2.009 241 A HA 0.163 4.484 4.320 0.002 0.000 0.197 241 A C 0.872 178.768 177.584 0.521 0.000 1.471 241 A CA 0.556 52.702 52.037 0.181 0.000 0.973 241 A CB 0.261 19.285 19.000 0.040 0.000 1.020 241 A HN 0.190 nan 8.150 nan 0.000 0.476 242 T N 1.859 116.658 114.554 0.409 0.000 2.870 242 T HA 0.308 4.659 4.350 0.002 0.000 0.300 242 T C 0.275 175.210 174.700 0.392 0.000 0.989 242 T CA -0.136 62.178 62.100 0.357 0.000 1.139 242 T CB 0.542 69.549 68.868 0.232 0.000 0.920 242 T HN 0.452 nan 8.240 nan 0.000 0.537 243 R N 2.277 122.916 120.500 0.231 0.000 2.543 243 R HA 0.345 4.686 4.340 0.002 0.000 0.277 243 R C -1.159 175.077 176.300 -0.107 0.000 1.074 243 R CA -0.247 55.814 56.100 -0.066 0.000 1.076 243 R CB 0.353 30.490 30.300 -0.272 0.000 0.993 243 R HN 0.433 nan 8.270 nan 0.000 0.459 244 V N 5.533 125.328 119.914 -0.198 0.000 2.380 244 V HA 0.336 4.457 4.120 0.002 0.000 0.268 244 V C 0.846 176.754 176.094 -0.310 0.000 1.008 244 V CA 0.168 62.366 62.300 -0.170 0.000 0.823 244 V CB 0.295 32.111 31.823 -0.012 0.000 1.053 244 V HN 1.208 nan 8.190 nan 0.000 0.446 245 G N 4.580 113.164 108.800 -0.360 0.000 2.574 245 G HA2 -0.309 3.652 3.960 0.002 0.000 0.286 245 G HA3 -0.309 3.652 3.960 0.002 0.000 0.286 245 G C 1.030 175.679 174.900 -0.418 0.000 1.212 245 G CA 0.758 45.636 45.100 -0.370 0.000 0.979 245 G HN 1.407 nan 8.290 nan 0.000 0.557 246 S N -0.281 115.256 115.700 -0.272 0.000 2.535 246 S HA 0.362 4.833 4.470 0.002 0.000 0.214 246 S C 2.348 176.944 174.600 -0.006 0.000 0.980 246 S CA 1.024 59.144 58.200 -0.133 0.000 0.907 246 S CB 0.224 63.386 63.200 -0.063 0.000 0.790 246 S HN 0.648 nan 8.310 nan 0.000 0.510 247 L N 1.257 122.424 121.223 -0.093 0.000 2.083 247 L HA 0.228 4.569 4.340 0.002 0.000 0.209 247 L C 1.792 178.665 176.870 0.004 0.000 1.083 247 L CA 1.152 55.972 54.840 -0.034 0.000 0.752 247 L CB -0.749 41.259 42.059 -0.085 0.000 0.899 247 L HN 0.694 nan 8.230 nan 0.000 0.433 248 G N -2.815 105.951 108.800 -0.057 0.000 2.384 248 G HA2 -0.047 3.914 3.960 0.002 0.000 0.113 248 G HA3 -0.047 3.914 3.960 0.002 0.000 0.113 248 G C -1.716 173.020 174.900 -0.273 0.000 1.224 248 G CA -0.690 44.315 45.100 -0.158 0.000 1.126 248 G HN -0.048 nan 8.290 nan 0.000 0.461 249 W N 0.427 121.859 121.300 0.221 0.000 2.804 249 W HA 0.724 5.385 4.660 0.002 0.000 0.352 249 W C 0.155 176.767 176.519 0.155 0.000 1.153 249 W CA -0.224 57.239 57.345 0.198 0.000 1.119 249 W CB 1.969 31.565 29.460 0.227 0.000 1.448 249 W HN 0.902 nan 8.180 nan 0.000 0.600 250 A N 1.799 124.858 122.820 0.398 0.000 2.252 250 A HA 0.204 4.525 4.320 0.002 0.000 0.309 250 A C 0.917 178.652 177.584 0.251 0.000 1.285 250 A CA -0.423 51.777 52.037 0.272 0.000 0.900 250 A CB 0.180 19.314 19.000 0.223 0.000 1.157 250 A HN 0.656 nan 8.150 nan 0.000 0.536 251 N N 1.103 119.923 118.700 0.200 0.000 2.096 251 N HA -0.157 4.585 4.740 0.002 0.000 0.195 251 N C 0.427 176.032 175.510 0.159 0.000 1.017 251 N CA 1.594 54.733 53.050 0.148 0.000 0.870 251 N CB -0.005 38.540 38.487 0.097 0.000 1.024 251 N HN 0.765 nan 8.380 nan 0.000 0.434 252 K N -0.687 119.813 120.400 0.167 0.000 2.525 252 K HA 0.563 4.884 4.320 0.002 0.000 0.254 252 K C -1.984 174.727 176.600 0.185 0.000 0.934 252 K CA -0.517 55.898 56.287 0.214 0.000 0.802 252 K CB 2.125 34.723 32.500 0.163 0.000 1.295 252 K HN -0.037 nan 8.250 nan 0.000 0.433 253 A N 3.538 126.479 122.820 0.201 0.000 2.398 253 A HA 0.417 4.738 4.320 0.002 0.000 0.301 253 A C -1.452 176.214 177.584 0.136 0.000 1.041 253 A CA -0.685 51.443 52.037 0.152 0.000 0.711 253 A CB 1.558 20.650 19.000 0.154 0.000 1.240 253 A HN 0.692 nan 8.150 nan 0.000 0.420 254 Q N 2.231 122.083 119.800 0.087 0.000 2.431 254 Q HA 0.299 4.640 4.340 0.002 0.000 0.249 254 Q C -0.984 174.950 176.000 -0.111 0.000 1.025 254 Q CA -0.628 55.188 55.803 0.022 0.000 0.835 254 Q CB 1.138 29.920 28.738 0.073 0.000 1.207 254 Q HN 0.687 nan 8.270 nan 0.000 0.490 255 N N 2.477 121.076 118.700 -0.168 0.000 2.399 255 N HA 0.506 5.247 4.740 0.002 0.000 0.295 255 N C -1.331 174.046 175.510 -0.223 0.000 1.048 255 N CA -0.280 52.683 53.050 -0.145 0.000 0.886 255 N CB 1.427 39.886 38.487 -0.045 0.000 1.185 255 N HN 0.441 nan 8.380 nan 0.000 0.487 256 F N 0.570 120.321 119.950 -0.332 0.000 2.588 256 F HA 0.362 4.890 4.527 0.002 0.000 0.318 256 F C -1.123 174.516 175.800 -0.269 0.000 1.155 256 F CA -0.605 57.216 58.000 -0.297 0.000 0.967 256 F CB 1.491 40.310 39.000 -0.301 0.000 1.236 256 F HN 0.357 nan 8.300 nan 0.000 0.455 257 E N 4.481 124.095 120.200 -0.976 0.000 2.266 257 E HA 0.822 5.173 4.350 0.002 0.000 0.268 257 E C -1.446 174.584 176.600 -0.949 0.000 0.879 257 E CA -1.422 54.501 56.400 -0.795 0.000 0.762 257 E CB 2.258 31.728 29.700 -0.384 0.000 1.199 257 E HN 0.728 nan 8.360 nan 0.000 0.422 258 A N 1.810 124.300 122.820 -0.550 0.000 2.455 258 A HA 0.677 4.998 4.320 0.002 0.000 0.300 258 A C -1.239 176.338 177.584 -0.012 0.000 1.040 258 A CA -0.613 51.283 52.037 -0.234 0.000 0.697 258 A CB 1.346 20.336 19.000 -0.017 0.000 1.265 258 A HN 0.304 nan 8.150 nan 0.000 0.407 259 V N 0.266 120.203 119.914 0.040 0.000 2.841 259 V HA 0.876 4.997 4.120 0.002 0.000 0.310 259 V C 0.009 176.181 176.094 0.130 0.000 1.090 259 V CA -0.288 62.082 62.300 0.117 0.000 0.930 259 V CB 1.803 33.715 31.823 0.148 0.000 1.014 259 V HN 1.660 nan 8.190 nan 0.000 0.425 260 A N 3.672 126.598 122.820 0.176 0.000 2.385 260 A HA 0.830 5.151 4.320 0.002 0.000 0.290 260 A C -0.838 176.878 177.584 0.221 0.000 1.094 260 A CA -0.538 51.597 52.037 0.163 0.000 0.729 260 A CB 1.374 20.450 19.000 0.127 0.000 1.194 260 A HN 0.810 nan 8.150 nan 0.000 0.442 261 Q N 0.699 120.636 119.800 0.229 0.000 2.375 261 Q HA 0.545 4.887 4.340 0.002 0.000 0.271 261 Q C -1.904 174.210 176.000 0.191 0.000 1.074 261 Q CA -0.649 55.294 55.803 0.234 0.000 0.808 261 Q CB 3.042 31.911 28.738 0.219 0.000 1.327 261 Q HN 0.730 nan 8.270 nan 0.000 0.441 262 Y N 1.188 121.483 120.300 -0.008 0.000 2.391 262 Y HA 0.321 4.872 4.550 0.002 0.000 0.341 262 Y C -1.101 174.651 175.900 -0.246 0.000 0.965 262 Y CA -0.800 57.195 58.100 -0.174 0.000 1.067 262 Y CB 1.977 40.251 38.460 -0.310 0.000 1.199 262 Y HN 0.517 nan 8.280 nan 0.000 0.450 263 Q N 5.391 124.638 119.800 -0.921 0.000 2.398 263 Q HA 0.375 4.717 4.340 0.002 0.000 0.251 263 Q C -1.846 173.640 176.000 -0.857 0.000 0.999 263 Q CA -0.202 55.213 55.803 -0.647 0.000 0.874 263 Q CB 0.054 28.515 28.738 -0.462 0.000 1.215 263 Q HN 0.555 nan 8.270 nan 0.000 0.470 264 F N 1.965 121.673 119.950 -0.403 0.000 2.418 264 F HA 0.116 4.644 4.527 0.002 0.000 0.341 264 F C 1.258 176.765 175.800 -0.488 0.000 1.120 264 F CA -0.073 57.686 58.000 -0.402 0.000 1.232 264 F CB 0.795 39.426 39.000 -0.614 0.000 1.175 264 F HN 0.595 nan 8.300 nan 0.000 0.569 265 D N 1.338 121.684 120.400 -0.089 0.000 2.144 265 D HA -0.184 4.457 4.640 0.002 0.000 0.200 265 D C 2.030 178.311 176.300 -0.031 0.000 0.978 265 D CA 1.559 55.531 54.000 -0.048 0.000 0.833 265 D CB -0.333 40.515 40.800 0.081 0.000 0.961 265 D HN 0.518 nan 8.370 nan 0.000 0.470 266 F N -1.484 118.539 119.950 0.121 0.000 2.293 266 F HA 0.227 4.755 4.527 0.002 0.000 0.300 266 F C 1.736 177.556 175.800 0.033 0.000 1.086 266 F CA 1.077 59.137 58.000 0.100 0.000 1.375 266 F CB -0.335 38.744 39.000 0.132 0.000 1.045 266 F HN 0.008 nan 8.300 nan 0.000 0.516 267 G N 0.041 108.623 108.800 -0.364 0.000 3.655 267 G HA2 -0.015 3.946 3.960 0.002 0.000 0.219 267 G HA3 -0.015 3.946 3.960 0.002 0.000 0.219 267 G C -0.511 174.190 174.900 -0.332 0.000 0.933 267 G CA -0.158 44.673 45.100 -0.449 0.000 0.856 267 G HN 0.296 nan 8.290 nan 0.000 0.523 268 L N 2.027 123.103 121.223 -0.246 0.000 2.380 268 L HA 0.758 5.099 4.340 0.002 0.000 0.273 268 L C 0.538 177.511 176.870 0.170 0.000 1.138 268 L CA -0.184 54.723 54.840 0.111 0.000 0.832 268 L CB 0.838 43.068 42.059 0.284 0.000 1.124 268 L HN 0.206 nan 8.230 nan 0.000 0.454 269 R N 5.773 126.405 120.500 0.220 0.000 2.629 269 R HA 0.440 4.781 4.340 0.002 0.000 0.275 269 R C -2.678 173.802 176.300 0.300 0.000 1.719 269 R CA -1.615 54.627 56.100 0.235 0.000 1.472 269 R CB 0.882 31.348 30.300 0.277 0.000 1.237 269 R HN 0.463 nan 8.270 nan 0.000 0.589 270 P HA 0.188 nan 4.420 nan 0.000 0.274 270 P C -1.031 176.422 177.300 0.254 0.000 1.237 270 P CA -0.021 63.197 63.100 0.197 0.000 0.793 270 P CB 0.413 32.236 31.700 0.205 0.000 0.977 271 F N 0.084 120.124 119.950 0.150 0.000 2.613 271 F HA 0.778 5.306 4.527 0.002 0.000 0.314 271 F C -1.558 174.320 175.800 0.131 0.000 1.075 271 F CA -1.507 56.574 58.000 0.135 0.000 0.945 271 F CB 1.265 40.338 39.000 0.122 0.000 1.310 271 F HN 0.081 nan 8.300 nan 0.000 0.467 272 L N 2.558 123.981 121.223 0.334 0.000 2.563 272 L HA 0.843 5.184 4.340 0.002 0.000 0.259 272 L C -1.161 175.867 176.870 0.265 0.000 1.034 272 L CA -0.725 54.252 54.840 0.227 0.000 0.899 272 L CB 0.578 42.711 42.059 0.122 0.000 1.159 272 L HN 1.088 nan 8.230 nan 0.000 0.456 273 A N 3.325 126.340 122.820 0.325 0.000 2.281 273 A HA 0.850 5.171 4.320 0.002 0.000 0.329 273 A C -1.780 175.943 177.584 0.233 0.000 1.122 273 A CA -0.424 51.755 52.037 0.238 0.000 0.850 273 A CB 1.100 20.223 19.000 0.205 0.000 1.207 273 A HN 0.776 nan 8.150 nan 0.000 0.495 274 Y N 0.122 120.407 120.300 -0.025 0.000 2.441 274 Y HA 0.622 5.173 4.550 0.002 0.000 0.334 274 Y C -2.017 173.768 175.900 -0.193 0.000 1.061 274 Y CA -1.242 56.813 58.100 -0.074 0.000 1.032 274 Y CB 1.148 39.631 38.460 0.038 0.000 1.266 274 Y HN 0.592 nan 8.280 nan 0.000 0.441 275 L N 4.795 125.513 121.223 -0.842 0.000 2.309 275 L HA 0.735 5.077 4.340 0.002 0.000 0.261 275 L C -1.005 175.370 176.870 -0.824 0.000 1.021 275 L CA -0.699 53.631 54.840 -0.850 0.000 0.823 275 L CB 2.379 43.927 42.059 -0.852 0.000 1.366 275 L HN 0.713 nan 8.230 nan 0.000 0.423 276 Q N 0.164 119.675 119.800 -0.481 0.000 2.468 276 Q HA 0.517 4.859 4.340 0.002 0.000 0.263 276 Q C -1.753 174.169 176.000 -0.130 0.000 0.979 276 Q CA -0.268 55.385 55.803 -0.250 0.000 0.932 276 Q CB 1.953 30.573 28.738 -0.197 0.000 1.462 276 Q HN 0.515 nan 8.270 nan 0.000 0.403 277 S N 3.550 119.219 115.700 -0.052 0.000 2.293 277 S HA 0.329 4.800 4.470 0.002 0.000 0.154 277 S C -1.284 173.335 174.600 0.032 0.000 1.602 277 S CA -0.542 57.651 58.200 -0.012 0.000 1.260 277 S CB 0.284 63.486 63.200 0.002 0.000 1.270 277 S HN 0.455 nan 8.310 nan 0.000 0.416 278 K N 2.017 122.430 120.400 0.022 0.000 2.378 278 K HA 0.275 4.596 4.320 0.002 0.000 0.288 278 K C 0.586 177.217 176.600 0.051 0.000 1.057 278 K CA -0.132 56.178 56.287 0.038 0.000 0.971 278 K CB 0.822 33.341 32.500 0.031 0.000 0.975 278 K HN 0.565 nan 8.250 nan 0.000 0.475 279 G N 4.049 112.878 108.800 0.048 0.000 2.356 279 G HA2 0.134 4.095 3.960 0.002 0.000 0.312 279 G HA3 0.134 4.095 3.960 0.002 0.000 0.312 279 G C -0.218 174.689 174.900 0.013 0.000 1.096 279 G CA -0.587 44.546 45.100 0.054 0.000 0.950 279 G HN 0.326 nan 8.290 nan 0.000 0.428 280 K N 1.924 122.351 120.400 0.046 0.000 2.118 280 K HA 0.172 4.493 4.320 0.002 0.000 0.264 280 K C 0.557 177.174 176.600 0.028 0.000 1.000 280 K CA -1.094 55.211 56.287 0.031 0.000 0.929 280 K CB 0.729 33.260 32.500 0.051 0.000 1.021 280 K HN 0.507 nan 8.250 nan 0.000 0.463 281 N N 2.226 120.934 118.700 0.013 0.000 3.044 281 N HA -0.207 4.534 4.740 0.002 0.000 0.308 281 N C 0.551 176.087 175.510 0.042 0.000 1.097 281 N CA 0.243 53.304 53.050 0.018 0.000 0.828 281 N CB -0.296 38.200 38.487 0.014 0.000 0.968 281 N HN 0.457 nan 8.380 nan 0.000 0.623 282 L N 1.269 122.523 121.223 0.052 0.000 2.240 282 L HA 0.110 4.451 4.340 0.002 0.000 0.211 282 L C 1.632 178.584 176.870 0.136 0.000 1.106 282 L CA 0.662 55.563 54.840 0.101 0.000 0.793 282 L CB -0.653 41.466 42.059 0.099 0.000 0.927 282 L HN 0.697 nan 8.230 nan 0.000 0.446 283 G N 0.085 108.961 108.800 0.127 0.000 2.756 283 G HA2 -0.275 3.686 3.960 0.002 0.000 0.678 283 G HA3 -0.275 3.686 3.960 0.002 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 0.369 nan 8.290 nan 0.000 0.548 284 R N -1.009 119.553 120.500 0.104 0.000 3.532 284 R HA -0.018 4.323 4.340 0.002 0.000 0.284 284 R C 1.213 177.452 176.300 -0.102 0.000 1.140 284 R CA 2.033 58.177 56.100 0.074 0.000 0.768 284 R CB -1.585 28.830 30.300 0.192 0.000 1.252 284 R HN 2.949 nan 8.270 nan 0.000 0.454 285 G N -1.124 107.599 108.800 -0.129 0.000 2.289 285 G HA2 -0.318 3.643 3.960 0.002 0.000 0.280 285 G HA3 -0.318 3.643 3.960 0.002 0.000 0.280 285 G C -0.231 174.376 174.900 -0.489 0.000 1.089 285 G CA 0.479 45.416 45.100 -0.272 0.000 0.939 285 G HN 0.509 nan 8.290 nan 0.000 0.499 286 Y N -0.999 119.299 120.300 -0.003 0.000 3.087 286 Y HA 0.218 4.769 4.550 0.002 0.000 0.227 286 Y C 1.497 177.315 175.900 -0.137 0.000 1.015 286 Y CA 0.525 58.585 58.100 -0.066 0.000 1.399 286 Y CB 0.119 38.534 38.460 -0.076 0.000 1.483 286 Y HN 0.356 nan 8.280 nan 0.000 0.420 287 D N 0.128 120.562 120.400 0.058 0.000 3.455 287 D HA -0.213 4.429 4.640 0.002 0.000 0.216 287 D C -1.081 175.166 176.300 -0.088 0.000 1.510 287 D CA 1.248 55.241 54.000 -0.012 0.000 1.128 287 D CB -1.032 39.761 40.800 -0.013 0.000 0.680 287 D HN 0.176 nan 8.370 nan 0.000 0.828 288 D N 2.426 122.783 120.400 -0.071 0.000 2.398 288 D HA 0.255 4.896 4.640 0.002 0.000 0.250 288 D C 0.149 176.367 176.300 -0.138 0.000 1.287 288 D CA 0.732 54.682 54.000 -0.082 0.000 0.992 288 D CB 0.162 40.942 40.800 -0.033 0.000 1.071 288 D HN 0.098 nan 8.370 nan 0.000 0.514 289 E N 1.241 121.279 120.200 -0.270 0.000 2.299 289 E HA 0.297 4.648 4.350 0.002 0.000 0.265 289 E C -0.719 175.794 176.600 -0.146 0.000 0.911 289 E CA -0.854 55.344 56.400 -0.335 0.000 0.789 289 E CB 1.569 30.685 29.700 -0.973 0.000 1.246 289 E HN 0.166 nan 8.360 nan 0.000 0.427 290 D N 1.301 121.719 120.400 0.030 0.000 2.277 290 D HA 0.209 4.850 4.640 0.002 0.000 0.249 290 D C 1.078 177.544 176.300 0.277 0.000 1.134 290 D CA -0.106 53.969 54.000 0.124 0.000 0.863 290 D CB 0.979 41.845 40.800 0.111 0.000 1.143 290 D HN 0.309 nan 8.370 nan 0.000 0.458 291 I N 1.314 122.022 120.570 0.230 0.000 2.584 291 I HA 0.002 4.173 4.170 0.002 0.000 0.255 291 I C 0.301 176.475 176.117 0.095 0.000 1.145 291 I CA 0.612 62.036 61.300 0.207 0.000 1.462 291 I CB 0.134 38.222 38.000 0.148 0.000 1.102 291 I HN 0.192 nan 8.210 nan 0.000 0.433 292 L N 0.146 121.420 121.223 0.086 0.000 2.612 292 L HA 0.470 4.811 4.340 0.002 0.000 0.256 292 L C -1.270 175.644 176.870 0.074 0.000 0.949 292 L CA -0.475 54.416 54.840 0.085 0.000 0.867 292 L CB 1.824 43.927 42.059 0.073 0.000 1.417 292 L HN -0.056 nan 8.230 nan 0.000 0.414 293 K N 3.596 124.078 120.400 0.136 0.000 2.592 293 K HA 0.548 4.869 4.320 0.002 0.000 0.265 293 K C -2.301 174.450 176.600 0.251 0.000 1.006 293 K CA -0.542 55.811 56.287 0.109 0.000 0.907 293 K CB 1.171 33.752 32.500 0.135 0.000 1.309 293 K HN 0.619 nan 8.250 nan 0.000 0.452 294 Y N -0.323 120.027 120.300 0.083 0.000 2.558 294 Y HA 0.563 5.114 4.550 0.002 0.000 0.333 294 Y C -1.555 174.483 175.900 0.229 0.000 1.125 294 Y CA -1.282 56.892 58.100 0.122 0.000 1.039 294 Y CB 0.937 39.416 38.460 0.032 0.000 1.331 294 Y HN -0.001 nan 8.280 nan 0.000 0.456 295 V N 2.422 122.550 119.914 0.356 0.000 2.567 295 V HA 0.389 4.511 4.120 0.002 0.000 0.289 295 V C -0.927 175.379 176.094 0.353 0.000 1.049 295 V CA -0.082 62.399 62.300 0.302 0.000 0.969 295 V CB 1.465 33.394 31.823 0.177 0.000 0.995 295 V HN 0.826 nan 8.190 nan 0.000 0.471 296 D N 2.910 123.516 120.400 0.344 0.000 2.620 296 D HA 0.607 5.248 4.640 0.002 0.000 0.252 296 D C -1.305 175.244 176.300 0.415 0.000 1.207 296 D CA -0.103 54.164 54.000 0.445 0.000 0.884 296 D CB 1.780 42.916 40.800 0.560 0.000 1.262 296 D HN 0.277 nan 8.370 nan 0.000 0.552 297 V N 3.047 123.127 119.914 0.278 0.000 2.686 297 V HA 0.981 5.102 4.120 0.002 0.000 0.306 297 V C 0.699 176.650 176.094 -0.237 0.000 1.065 297 V CA -0.265 62.007 62.300 -0.047 0.000 0.894 297 V CB 1.319 33.094 31.823 -0.081 0.000 1.004 297 V HN 0.699 nan 8.190 nan 0.000 0.424 298 G N 2.474 110.623 108.800 -1.086 0.000 2.726 298 G HA2 0.942 4.904 3.960 0.002 0.000 0.198 298 G HA3 0.942 4.904 3.960 0.002 0.000 0.198 298 G C -1.147 173.290 174.900 -0.773 0.000 1.195 298 G CA 0.089 44.799 45.100 -0.651 0.000 0.951 298 G HN 1.603 nan 8.290 nan 0.000 0.532 299 A N -0.932 121.813 122.820 -0.125 0.000 2.572 299 A HA 0.657 4.978 4.320 0.002 0.000 0.303 299 A C -0.680 177.104 177.584 0.333 0.000 1.059 299 A CA -0.103 52.027 52.037 0.156 0.000 0.788 299 A CB 0.727 19.788 19.000 0.100 0.000 1.282 299 A HN 1.126 nan 8.150 nan 0.000 0.397 300 T N 1.914 116.640 114.554 0.286 0.000 2.845 300 T HA 0.518 4.869 4.350 0.002 0.000 0.288 300 T C -0.651 173.985 174.700 -0.107 0.000 0.980 300 T CA 0.144 62.264 62.100 0.033 0.000 1.071 300 T CB 0.654 69.350 68.868 -0.286 0.000 0.941 300 T HN 0.609 nan 8.240 nan 0.000 0.487 301 Y N 2.594 122.744 120.300 -0.250 0.000 2.341 301 Y HA 0.480 5.031 4.550 0.002 0.000 0.337 301 Y C -1.440 174.190 175.900 -0.450 0.000 1.014 301 Y CA -1.459 56.471 58.100 -0.284 0.000 1.111 301 Y CB 0.837 39.153 38.460 -0.240 0.000 1.194 301 Y HN 0.604 nan 8.280 nan 0.000 0.462 302 Y N 7.446 127.284 120.300 -0.770 0.000 2.478 302 Y HA 0.251 4.802 4.550 0.002 0.000 0.329 302 Y C 0.208 175.722 175.900 -0.644 0.000 0.967 302 Y CA -0.839 56.983 58.100 -0.463 0.000 1.255 302 Y CB 0.234 38.525 38.460 -0.281 0.000 1.103 302 Y HN 0.688 nan 8.280 nan 0.000 0.497 303 F N 1.267 121.184 119.950 -0.056 0.000 2.069 303 F HA -0.226 4.302 4.527 0.002 0.000 0.298 303 F C 0.893 176.729 175.800 0.060 0.000 1.113 303 F CA 1.523 59.588 58.000 0.108 0.000 1.214 303 F CB -0.178 38.953 39.000 0.219 0.000 0.978 303 F HN 0.568 nan 8.300 nan 0.000 0.474 304 N N -2.613 116.258 118.700 0.286 0.000 3.517 304 N HA 0.167 4.908 4.740 0.002 0.000 0.329 304 N C -0.450 175.132 175.510 0.119 0.000 1.569 304 N CA -0.859 52.279 53.050 0.148 0.000 0.852 304 N CB 0.391 38.959 38.487 0.134 0.000 1.955 304 N HN -0.242 nan 8.380 nan 0.000 0.555 305 K N -0.831 119.594 120.400 0.041 0.000 2.525 305 K HA 0.194 4.515 4.320 0.002 0.000 0.192 305 K C 0.162 176.762 176.600 0.000 0.000 1.029 305 K CA 0.850 57.137 56.287 -0.000 0.000 1.029 305 K CB -0.368 32.106 32.500 -0.042 0.000 0.814 305 K HN 0.397 nan 8.250 nan 0.000 0.503 306 N N -0.776 117.934 118.700 0.017 0.000 2.460 306 N HA 0.072 4.813 4.740 0.002 0.000 0.193 306 N C -0.307 175.155 175.510 -0.080 0.000 1.080 306 N CA -0.015 52.981 53.050 -0.091 0.000 0.869 306 N CB 0.444 38.893 38.487 -0.063 0.000 1.201 306 N HN -0.042 nan 8.380 nan 0.000 0.457 307 M N 0.804 120.466 119.600 0.104 0.000 2.456 307 M HA 0.487 4.968 4.480 0.002 0.000 0.324 307 M C -1.317 175.215 176.300 0.388 0.000 1.124 307 M CA -0.781 54.623 55.300 0.173 0.000 0.959 307 M CB 1.664 34.295 32.600 0.051 0.000 1.692 307 M HN 0.085 nan 8.290 nan 0.000 0.444 308 S N 1.736 117.676 115.700 0.399 0.000 2.596 308 S HA 0.899 5.370 4.470 0.002 0.000 0.270 308 S C -0.945 173.922 174.600 0.446 0.000 1.155 308 S CA -0.713 57.759 58.200 0.453 0.000 0.827 308 S CB 1.944 65.278 63.200 0.224 0.000 1.130 308 S HN 0.834 nan 8.310 nan 0.000 0.467 309 T N 1.032 115.825 114.554 0.397 0.000 2.894 309 T HA 0.749 5.100 4.350 0.002 0.000 0.309 309 T C -2.198 172.651 174.700 0.248 0.000 1.208 309 T CA -0.554 61.721 62.100 0.292 0.000 1.016 309 T CB 1.204 70.298 68.868 0.376 0.000 1.192 309 T HN 1.327 nan 8.240 nan 0.000 0.491 310 Y N 0.145 120.517 120.300 0.120 0.000 2.624 310 Y HA 0.809 5.361 4.550 0.002 0.000 0.334 310 Y C -1.998 173.996 175.900 0.156 0.000 1.155 310 Y CA -1.190 56.983 58.100 0.122 0.000 1.046 310 Y CB 0.559 39.082 38.460 0.106 0.000 1.316 310 Y HN 0.428 nan 8.280 nan 0.000 0.457 311 V N 2.220 122.376 119.914 0.402 0.000 2.628 311 V HA 0.542 4.663 4.120 0.002 0.000 0.306 311 V C -1.359 175.064 176.094 0.549 0.000 1.045 311 V CA -0.376 62.144 62.300 0.366 0.000 0.905 311 V CB 1.775 33.746 31.823 0.246 0.000 0.997 311 V HN 0.833 nan 8.190 nan 0.000 0.436 312 D N 2.527 123.253 120.400 0.542 0.000 2.736 312 D HA 0.258 4.899 4.640 0.002 0.000 0.243 312 D C -1.798 174.857 176.300 0.592 0.000 1.304 312 D CA -0.309 54.084 54.000 0.657 0.000 0.934 312 D CB 1.397 42.541 40.800 0.574 0.000 1.382 312 D HN 0.377 nan 8.370 nan 0.000 0.571 313 Y N 3.317 123.851 120.300 0.390 0.000 2.478 313 Y HA 0.295 4.846 4.550 0.002 0.000 0.329 313 Y C -0.108 175.874 175.900 0.137 0.000 0.967 313 Y CA -0.908 57.322 58.100 0.216 0.000 1.255 313 Y CB 0.836 39.374 38.460 0.131 0.000 1.103 313 Y HN 0.204 nan 8.280 nan 0.000 0.497 314 K N 7.106 127.535 120.400 0.048 0.000 2.310 314 K HA 0.322 4.643 4.320 0.002 0.000 0.290 314 K C -0.875 175.765 176.600 0.066 0.000 1.077 314 K CA -0.113 56.063 56.287 -0.185 0.000 0.922 314 K CB 0.111 31.998 32.500 -1.022 0.000 1.057 314 K HN 0.739 nan 8.250 nan 0.000 0.479 315 I N 4.664 125.375 120.570 0.236 0.000 2.276 315 I HA 0.035 4.207 4.170 0.002 0.000 0.290 315 I C 0.028 176.248 176.117 0.172 0.000 1.109 315 I CA -0.693 60.739 61.300 0.219 0.000 1.229 315 I CB 0.389 38.490 38.000 0.169 0.000 1.452 315 I HN 0.531 nan 8.210 nan 0.000 0.497 316 N N 6.300 125.045 118.700 0.075 0.000 2.405 316 N HA 0.142 4.883 4.740 0.002 0.000 0.260 316 N C 0.683 176.257 175.510 0.106 0.000 1.152 316 N CA 0.120 53.214 53.050 0.073 0.000 0.948 316 N CB 0.951 39.413 38.487 -0.042 0.000 1.111 316 N HN 0.547 nan 8.380 nan 0.000 0.485 317 L N 2.997 124.314 121.223 0.156 0.000 2.599 317 L HA 0.135 4.476 4.340 0.002 0.000 0.230 317 L C 0.673 177.607 176.870 0.107 0.000 1.141 317 L CA 0.070 54.987 54.840 0.129 0.000 0.877 317 L CB -0.128 42.025 42.059 0.156 0.000 1.009 317 L HN 0.370 nan 8.230 nan 0.000 0.447 318 L N 0.822 122.106 121.223 0.102 0.000 2.453 318 L HA 0.030 4.371 4.340 0.002 0.000 0.272 318 L C -0.138 176.773 176.870 0.068 0.000 1.182 318 L CA -0.048 54.844 54.840 0.087 0.000 0.858 318 L CB 0.317 42.421 42.059 0.074 0.000 1.120 318 L HN 0.047 nan 8.230 nan 0.000 0.474 319 D N 1.363 121.807 120.400 0.073 0.000 2.283 319 D HA 0.142 4.783 4.640 0.002 0.000 0.248 319 D C -0.474 175.862 176.300 0.060 0.000 1.072 319 D CA -0.270 53.767 54.000 0.062 0.000 0.929 319 D CB 0.981 41.819 40.800 0.064 0.000 1.182 319 D HN 0.377 nan 8.370 nan 0.000 0.433 320 D N -0.021 120.408 120.400 0.048 0.000 2.317 320 D HA 0.350 4.991 4.640 0.002 0.000 0.252 320 D C -0.611 175.723 176.300 0.057 0.000 1.174 320 D CA -0.155 53.871 54.000 0.042 0.000 0.866 320 D CB 0.131 40.948 40.800 0.028 0.000 1.127 320 D HN 0.473 nan 8.370 nan 0.000 0.467 321 N N 0.447 119.191 118.700 0.073 0.000 3.106 321 N HA 0.206 4.947 4.740 0.002 0.000 0.253 321 N C 0.428 176.010 175.510 0.120 0.000 1.506 321 N CA -0.962 52.147 53.050 0.098 0.000 0.876 321 N CB 0.910 39.471 38.487 0.124 0.000 1.452 321 N HN 0.043 nan 8.380 nan 0.000 0.542 322 R N -0.716 119.875 120.500 0.152 0.000 2.096 322 R HA -0.143 4.198 4.340 0.002 0.000 0.240 322 R C 1.355 177.813 176.300 0.264 0.000 1.139 322 R CA 1.780 57.991 56.100 0.185 0.000 0.952 322 R CB -0.616 29.799 30.300 0.193 0.000 0.854 322 R HN 0.653 nan 8.270 nan 0.000 0.436 323 F N 1.480 121.538 119.950 0.180 0.000 2.134 323 F HA -0.181 4.347 4.527 0.002 0.000 0.299 323 F C 2.243 178.022 175.800 -0.035 0.000 1.097 323 F CA 2.095 60.135 58.000 0.065 0.000 1.264 323 F CB -0.545 38.488 39.000 0.055 0.000 1.001 323 F HN 0.113 nan 8.300 nan 0.000 0.479 324 T N -2.297 112.235 114.554 -0.037 0.000 3.194 324 T HA 0.159 4.510 4.350 0.002 0.000 0.251 324 T C 1.752 176.385 174.700 -0.112 0.000 1.132 324 T CA 0.220 62.234 62.100 -0.143 0.000 1.028 324 T CB -0.163 68.702 68.868 -0.006 0.000 0.976 324 T HN 0.344 nan 8.240 nan 0.000 0.535 325 R N -0.022 120.435 120.500 -0.072 0.000 2.197 325 R HA 0.188 4.529 4.340 0.002 0.000 0.188 325 R C 1.640 177.905 176.300 -0.059 0.000 1.015 325 R CA 0.472 56.544 56.100 -0.047 0.000 1.132 325 R CB 0.027 30.330 30.300 0.005 0.000 1.134 325 R HN 0.225 nan 8.270 nan 0.000 0.560 326 D N 1.484 121.872 120.400 -0.021 0.000 2.116 326 D HA -0.154 4.487 4.640 0.002 0.000 0.193 326 D C 1.663 177.897 176.300 -0.109 0.000 0.998 326 D CA 1.786 55.784 54.000 -0.004 0.000 0.836 326 D CB -0.160 40.723 40.800 0.137 0.000 0.951 326 D HN 0.261 nan 8.370 nan 0.000 0.449 327 A N -0.271 122.390 122.820 -0.265 0.000 1.969 327 A HA 0.266 4.587 4.320 0.002 0.000 0.218 327 A C 1.766 179.193 177.584 -0.262 0.000 1.169 327 A CA 1.569 53.394 52.037 -0.354 0.000 0.635 327 A CB -0.471 18.134 19.000 -0.659 0.000 0.810 327 A HN 0.355 nan 8.150 nan 0.000 0.445 328 G N -0.832 107.840 108.800 -0.213 0.000 2.248 328 G HA2 -0.185 3.776 3.960 0.002 0.000 0.263 328 G HA3 -0.185 3.776 3.960 0.002 0.000 0.263 328 G C -0.130 174.669 174.900 -0.169 0.000 1.082 328 G CA 0.170 45.176 45.100 -0.156 0.000 0.863 328 G HN 0.497 nan 8.290 nan 0.000 0.495 329 I N 0.587 121.041 120.570 -0.193 0.000 2.304 329 I HA 0.130 4.301 4.170 0.002 0.000 0.291 329 I C 0.781 176.831 176.117 -0.113 0.000 1.018 329 I CA -0.981 60.217 61.300 -0.170 0.000 1.260 329 I CB 0.975 38.850 38.000 -0.208 0.000 1.390 329 I HN 0.209 nan 8.210 nan 0.000 0.475 330 N N 4.514 123.155 118.700 -0.098 0.000 2.315 330 N HA -0.115 4.626 4.740 0.002 0.000 0.270 330 N C 1.131 176.599 175.510 -0.070 0.000 1.329 330 N CA 0.533 53.535 53.050 -0.079 0.000 0.860 330 N CB 0.634 39.070 38.487 -0.086 0.000 1.095 330 N HN 0.713 nan 8.380 nan 0.000 0.487 331 T N -1.091 113.435 114.554 -0.047 0.000 3.086 331 T HA 0.133 4.484 4.350 0.002 0.000 0.250 331 T C 0.113 174.797 174.700 -0.027 0.000 1.074 331 T CA -0.221 61.865 62.100 -0.024 0.000 0.988 331 T CB 0.024 68.891 68.868 -0.003 0.000 0.988 331 T HN 0.327 nan 8.240 nan 0.000 0.530 332 D N 2.035 122.407 120.400 -0.047 0.000 2.340 332 D HA 0.351 4.992 4.640 0.002 0.000 0.251 332 D C -0.589 175.659 176.300 -0.087 0.000 1.080 332 D CA -0.421 53.552 54.000 -0.045 0.000 0.971 332 D CB 1.039 41.818 40.800 -0.036 0.000 1.137 332 D HN 0.188 nan 8.370 nan 0.000 0.475 333 D N -0.069 120.289 120.400 -0.071 0.000 2.344 333 D HA 0.417 5.058 4.640 0.002 0.000 0.244 333 D C -0.044 176.140 176.300 -0.193 0.000 1.134 333 D CA 0.085 54.014 54.000 -0.119 0.000 0.930 333 D CB 0.961 41.738 40.800 -0.039 0.000 1.175 333 D HN 0.193 nan 8.370 nan 0.000 0.437 334 I N 0.113 120.485 120.570 -0.331 0.000 2.686 334 I HA 0.369 4.540 4.170 0.002 0.000 0.295 334 I C -1.006 174.903 176.117 -0.346 0.000 1.114 334 I CA -1.064 60.027 61.300 -0.347 0.000 1.038 334 I CB 2.265 39.968 38.000 -0.495 0.000 1.238 334 I HN -0.089 nan 8.210 nan 0.000 0.420 335 V N 3.976 123.788 119.914 -0.170 0.000 2.531 335 V HA 0.707 4.828 4.120 0.002 0.000 0.301 335 V C -0.085 176.070 176.094 0.103 0.000 1.034 335 V CA -0.444 61.829 62.300 -0.045 0.000 0.865 335 V CB 1.822 33.537 31.823 -0.179 0.000 0.995 335 V HN 0.852 nan 8.190 nan 0.000 0.424 336 A N 5.062 127.986 122.820 0.174 0.000 2.317 336 A HA 0.868 5.189 4.320 0.002 0.000 0.327 336 A C -0.984 176.682 177.584 0.138 0.000 1.178 336 A CA -0.467 51.626 52.037 0.092 0.000 0.817 336 A CB 1.113 20.094 19.000 -0.031 0.000 1.189 336 A HN 0.885 nan 8.150 nan 0.000 0.489 337 L N 3.139 124.391 121.223 0.048 0.000 2.324 337 L HA 0.674 5.015 4.340 0.002 0.000 0.274 337 L C 0.329 177.050 176.870 -0.248 0.000 1.012 337 L CA 0.157 54.975 54.840 -0.037 0.000 0.859 337 L CB 1.067 43.203 42.059 0.127 0.000 1.224 337 L HN 0.713 nan 8.230 nan 0.000 0.429 338 G N 4.119 112.464 108.800 -0.759 0.000 2.389 338 G HA2 0.573 4.534 3.960 0.002 0.000 0.317 338 G HA3 0.573 4.534 3.960 0.002 0.000 0.317 338 G C -1.733 172.903 174.900 -0.440 0.000 1.137 338 G CA -0.470 44.120 45.100 -0.851 0.000 0.870 338 G HN 0.541 nan 8.290 nan 0.000 0.496 339 L N 2.448 123.573 121.223 -0.162 0.000 2.491 339 L HA 0.640 4.981 4.340 0.002 0.000 0.267 339 L C -1.132 175.758 176.870 0.033 0.000 0.971 339 L CA -0.800 54.036 54.840 -0.007 0.000 0.857 339 L CB 2.048 44.112 42.059 0.008 0.000 1.226 339 L HN 0.314 nan 8.230 nan 0.000 0.408 340 V N 5.445 125.421 119.914 0.102 0.000 2.447 340 V HA 0.348 4.469 4.120 0.002 0.000 0.292 340 V C -0.783 175.392 176.094 0.135 0.000 1.021 340 V CA -0.686 61.675 62.300 0.101 0.000 0.850 340 V CB 1.224 33.119 31.823 0.119 0.000 1.005 340 V HN 0.692 nan 8.190 nan 0.000 0.426 341 Y N 5.387 125.702 120.300 0.025 0.000 2.301 341 Y HA 0.662 5.213 4.550 0.002 0.000 0.325 341 Y C 0.233 176.183 175.900 0.082 0.000 1.203 341 Y CA 0.044 58.174 58.100 0.050 0.000 1.255 341 Y CB 1.102 39.581 38.460 0.031 0.000 1.232 341 Y HN 0.773 nan 8.280 nan 0.000 0.501 342 Q N 5.048 124.359 119.800 -0.815 0.000 2.648 342 Q HA 0.549 4.890 4.340 0.002 0.000 0.300 342 Q C -1.993 173.684 176.000 -0.539 0.000 0.954 342 Q CA -0.895 54.615 55.803 -0.489 0.000 0.757 342 Q CB 2.811 31.409 28.738 -0.234 0.000 1.482 342 Q HN 0.756 nan 8.270 nan 0.000 0.437 343 F N 0.000 119.787 119.950 -0.271 0.000 2.286 343 F HA 0.000 4.528 4.527 0.002 0.000 0.279 343 F CA 0.000 57.932 58.000 -0.114 0.000 1.383 343 F CB 0.000 39.015 39.000 0.025 0.000 1.145 343 F HN 0.000 nan 8.300 nan 0.000 0.574