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 1g9x_1_A DATA FIRST_RESID 4 DATA SEQUENCE TMEILRTENI VKYFGEFKAL DGVSISVCKG DVTLIIGPNG SGKSTLINVI DATA SEQUENCE TGFLKADEGR VYFENKDITN KEPAELYHYG IVRTFQTPQP LKEMTVLENL DATA SEQUENCE LIGEINPGES PLNSLFYKKW IPKEEEMVEK AFKILEFLKL SHLYDRKAGE DATA SEQUENCE LSGGQMKLVE IGRALMTNPK MIVMDEPIAG VAPGLAHDIF NHVLELKAKG DATA SEQUENCE ITFLIIEHRL DIVLNYIDHL YVMFNGQIIA EGRGEEEIKN VLSDPKVVEI DATA SEQUENCE YIG 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.709 174.700 0.016 0.000 1.109 4 T CA 0.000 62.106 62.100 0.011 0.000 1.349 4 T CB 0.000 68.873 68.868 0.008 0.000 0.612 5 M N 1.971 121.575 119.600 0.007 0.000 2.003 5 M HA -0.098 4.382 4.480 -0.001 0.000 0.383 5 M C 0.104 176.415 176.300 0.019 0.000 0.868 5 M CA 0.898 56.201 55.300 0.005 0.000 0.678 5 M CB 0.394 32.988 32.600 -0.010 0.000 1.597 5 M HN 0.252 nan 8.290 nan 0.000 0.497 6 E N 2.693 122.906 120.200 0.023 0.000 2.319 6 E HA 0.327 4.676 4.350 -0.001 0.000 0.268 6 E C -0.344 176.274 176.600 0.031 0.000 1.050 6 E CA -0.438 55.991 56.400 0.049 0.000 0.878 6 E CB 1.308 31.044 29.700 0.059 0.000 1.066 6 E HN 0.885 nan 8.360 nan 0.000 0.406 7 I N 3.394 124.005 120.570 0.068 0.000 4.124 7 I HA 0.199 4.369 4.170 -0.001 0.000 0.311 7 I C -0.634 175.598 176.117 0.191 0.000 1.259 7 I CA -0.034 61.292 61.300 0.044 0.000 1.315 7 I CB 0.809 38.857 38.000 0.080 0.000 1.223 7 I HN 0.438 nan 8.210 nan 0.000 0.441 8 L N 2.340 123.709 121.223 0.243 0.000 2.470 8 L HA 0.482 4.821 4.340 -0.001 0.000 0.268 8 L C -0.976 176.016 176.870 0.204 0.000 0.964 8 L CA -0.251 54.763 54.840 0.290 0.000 0.839 8 L CB 1.365 43.593 42.059 0.282 0.000 1.276 8 L HN 0.155 nan 8.230 nan 0.000 0.403 9 R N 1.775 122.406 120.500 0.217 0.000 2.564 9 R HA 0.783 5.122 4.340 -0.001 0.000 0.284 9 R C -1.304 175.126 176.300 0.218 0.000 1.031 9 R CA -0.396 55.818 56.100 0.190 0.000 0.904 9 R CB 1.628 32.023 30.300 0.160 0.000 1.199 9 R HN 0.586 nan 8.270 nan 0.000 0.443 10 T N -0.615 114.024 114.554 0.141 0.000 2.943 10 T HA 0.394 4.744 4.350 -0.001 0.000 0.284 10 T C -0.200 174.575 174.700 0.126 0.000 1.015 10 T CA -0.924 61.242 62.100 0.110 0.000 1.042 10 T CB 1.693 70.581 68.868 0.034 0.000 1.055 10 T HN 0.692 nan 8.240 nan 0.000 0.500 11 E N 1.370 121.642 120.200 0.120 0.000 2.795 11 E HA 0.262 4.612 4.350 -0.001 0.000 0.226 11 E C -0.883 175.753 176.600 0.059 0.000 1.088 11 E CA -0.663 55.804 56.400 0.112 0.000 0.812 11 E CB 0.214 30.025 29.700 0.185 0.000 1.328 11 E HN 0.848 nan 8.360 nan 0.000 0.410 12 N N 1.953 120.674 118.700 0.034 0.000 2.648 12 N HA -0.159 4.580 4.740 -0.001 0.000 0.265 12 N C -0.587 174.926 175.510 0.005 0.000 1.100 12 N CA 0.148 53.208 53.050 0.016 0.000 0.715 12 N CB -0.413 38.087 38.487 0.021 0.000 0.881 12 N HN 0.473 nan 8.380 nan 0.000 0.548 13 I N 1.443 122.010 120.570 -0.006 0.000 2.452 13 I HA 0.148 4.318 4.170 -0.001 0.000 0.287 13 I C 0.876 176.984 176.117 -0.016 0.000 1.079 13 I CA 0.059 61.351 61.300 -0.014 0.000 1.387 13 I CB 0.622 38.611 38.000 -0.019 0.000 1.404 13 I HN 0.031 nan 8.210 nan 0.000 0.522 14 V N 7.228 127.136 119.914 -0.010 0.000 2.881 14 V HA 0.634 4.754 4.120 -0.001 0.000 0.316 14 V C -0.101 175.994 176.094 0.000 0.000 1.070 14 V CA -0.736 61.564 62.300 0.000 0.000 0.976 14 V CB 2.549 34.394 31.823 0.036 0.000 1.038 14 V HN 0.686 nan 8.190 nan 0.000 0.446 15 K N 1.502 121.900 120.400 -0.005 0.000 2.568 15 K HA 0.655 4.975 4.320 -0.001 0.000 0.273 15 K C -2.295 174.261 176.600 -0.073 0.000 0.951 15 K CA -0.604 55.656 56.287 -0.045 0.000 0.854 15 K CB 1.728 34.189 32.500 -0.064 0.000 1.424 15 K HN 0.478 nan 8.250 nan 0.000 0.427 16 Y N 1.446 121.516 120.300 -0.384 0.000 2.534 16 Y HA 0.556 5.106 4.550 -0.001 0.000 0.345 16 Y C -1.087 174.471 175.900 -0.570 0.000 1.031 16 Y CA -0.641 57.260 58.100 -0.332 0.000 1.022 16 Y CB 1.806 40.143 38.460 -0.204 0.000 1.292 16 Y HN 0.445 nan 8.280 nan 0.000 0.459 17 F N 2.244 122.256 119.950 0.104 0.000 2.769 17 F HA 0.529 5.056 4.527 -0.001 0.000 0.358 17 F C 0.722 176.621 175.800 0.165 0.000 1.285 17 F CA -0.031 58.051 58.000 0.136 0.000 1.199 17 F CB 1.113 40.213 39.000 0.167 0.000 1.558 17 F HN 0.733 nan 8.300 nan 0.000 0.583 18 G N 1.173 110.113 108.800 0.234 0.000 3.226 18 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.270 18 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.270 18 G C 1.003 176.046 174.900 0.237 0.000 1.592 18 G CA 0.270 45.487 45.100 0.195 0.000 1.055 18 G HN 0.304 nan 8.290 nan 0.000 0.582 19 E N 0.075 120.423 120.200 0.247 0.000 2.372 19 E HA 0.232 4.581 4.350 -0.001 0.000 0.201 19 E C 0.709 177.447 176.600 0.230 0.000 0.938 19 E CA -0.222 56.336 56.400 0.263 0.000 0.944 19 E CB 0.445 30.250 29.700 0.175 0.000 0.937 19 E HN 0.354 nan 8.360 nan 0.000 0.495 20 F N 3.476 123.443 119.950 0.029 0.000 2.494 20 F HA 0.110 4.637 4.527 -0.000 0.000 0.369 20 F C 0.673 176.271 175.800 -0.335 0.000 1.098 20 F CA -0.569 57.370 58.000 -0.102 0.000 1.154 20 F CB 0.424 39.411 39.000 -0.021 0.000 1.103 20 F HN -0.337 nan 8.300 nan 0.000 0.549 21 K N 6.191 125.879 120.400 -1.186 0.000 2.110 21 K HA 0.346 4.666 4.320 -0.001 0.000 0.260 21 K C 0.882 176.707 176.600 -1.293 0.000 1.126 21 K CA 0.238 55.620 56.287 -1.509 0.000 1.005 21 K CB 0.152 31.978 32.500 -1.124 0.000 1.336 21 K HN 0.829 nan 8.250 nan 0.000 0.369 22 A N 5.059 127.226 122.820 -1.089 0.000 2.172 22 A HA 0.050 4.369 4.320 -0.001 0.000 0.216 22 A C 0.334 177.731 177.584 -0.311 0.000 1.154 22 A CA 0.688 52.291 52.037 -0.723 0.000 0.701 22 A CB -0.135 18.883 19.000 0.030 0.000 0.789 22 A HN 0.634 nan 8.150 nan 0.000 0.465 23 L N -0.875 120.180 121.223 -0.279 0.000 2.543 23 L HA 0.309 4.649 4.340 -0.001 0.000 0.265 23 L C -1.591 175.197 176.870 -0.137 0.000 0.945 23 L CA -0.675 54.079 54.840 -0.144 0.000 0.869 23 L CB 2.269 44.290 42.059 -0.063 0.000 1.294 23 L HN -0.043 nan 8.230 nan 0.000 0.405 24 D N 3.170 123.509 120.400 -0.103 0.000 2.514 24 D HA 0.365 5.004 4.640 -0.001 0.000 0.267 24 D C 0.689 176.971 176.300 -0.031 0.000 1.165 24 D CA 0.141 54.101 54.000 -0.067 0.000 0.958 24 D CB 0.923 41.682 40.800 -0.069 0.000 0.992 24 D HN 0.755 nan 8.370 nan 0.000 0.506 25 G N 2.154 110.941 108.800 -0.021 0.000 2.415 25 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.283 25 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.283 25 G C 0.110 174.999 174.900 -0.018 0.000 1.014 25 G CA 0.046 45.140 45.100 -0.010 0.000 1.323 25 G HN 0.389 nan 8.290 nan 0.000 0.502 26 V N 1.567 121.462 119.914 -0.031 0.000 2.408 26 V HA 0.513 4.632 4.120 -0.001 0.000 0.267 26 V C 0.755 176.815 176.094 -0.057 0.000 1.047 26 V CA 0.039 62.306 62.300 -0.056 0.000 0.937 26 V CB 1.560 33.342 31.823 -0.069 0.000 0.999 26 V HN 0.621 nan 8.190 nan 0.000 0.472 27 S N 6.308 121.969 115.700 -0.067 0.000 2.530 27 S HA 0.680 5.149 4.470 -0.001 0.000 0.322 27 S C -0.099 174.438 174.600 -0.106 0.000 1.085 27 S CA -0.514 57.664 58.200 -0.037 0.000 1.096 27 S CB 0.910 64.121 63.200 0.018 0.000 0.988 27 S HN 0.659 nan 8.310 nan 0.000 0.466 28 I N -0.061 120.459 120.570 -0.082 0.000 3.573 28 I HA 0.824 4.994 4.170 -0.001 0.000 0.285 28 I C 0.129 176.368 176.117 0.204 0.000 1.203 28 I CA -0.901 60.349 61.300 -0.082 0.000 1.033 28 I CB 1.832 39.748 38.000 -0.140 0.000 1.348 28 I HN 0.503 nan 8.210 nan 0.000 0.525 29 S N 1.492 117.425 115.700 0.389 0.000 2.605 29 S HA 0.383 4.853 4.470 -0.001 0.000 0.142 29 S C -0.820 173.940 174.600 0.268 0.000 1.452 29 S CA -0.472 57.924 58.200 0.326 0.000 1.240 29 S CB -0.114 63.310 63.200 0.373 0.000 1.538 29 S HN 0.432 nan 8.310 nan 0.000 0.394 30 V N 2.544 122.570 119.914 0.186 0.000 2.614 30 V HA 0.497 4.617 4.120 -0.001 0.000 0.291 30 V C 0.552 176.739 176.094 0.155 0.000 1.049 30 V CA -0.050 62.334 62.300 0.141 0.000 1.038 30 V CB 0.481 32.377 31.823 0.123 0.000 0.980 30 V HN 0.916 nan 8.190 nan 0.000 0.481 31 C N 3.098 122.485 119.300 0.144 0.000 3.293 31 C HA 0.428 4.888 4.460 -0.001 0.000 0.362 31 C C -0.093 174.956 174.990 0.098 0.000 1.539 31 C CA -1.442 57.648 59.018 0.120 0.000 1.201 31 C CB 1.860 29.668 27.740 0.114 0.000 1.770 31 C HN 0.855 nan 8.230 nan 0.000 0.440 32 K N 0.190 120.614 120.400 0.040 0.000 2.295 32 K HA 0.432 4.751 4.320 -0.001 0.000 0.270 32 K C 1.113 177.730 176.600 0.027 0.000 1.011 32 K CA 1.277 57.581 56.287 0.029 0.000 0.953 32 K CB 0.295 32.797 32.500 0.004 0.000 0.956 32 K HN 1.461 nan 8.250 nan 0.000 0.477 33 G N 2.431 111.238 108.800 0.011 0.000 2.184 33 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.264 33 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.264 33 G C -0.191 174.731 174.900 0.036 0.000 0.975 33 G CA 0.478 45.577 45.100 -0.001 0.000 0.642 33 G HN 0.724 nan 8.290 nan 0.000 0.536 34 D N -0.821 119.620 120.400 0.068 0.000 2.344 34 D HA 0.482 5.121 4.640 -0.001 0.000 0.244 34 D C 0.719 177.112 176.300 0.156 0.000 1.134 34 D CA 0.064 54.135 54.000 0.118 0.000 0.930 34 D CB 1.386 42.272 40.800 0.143 0.000 1.175 34 D HN 0.130 nan 8.370 nan 0.000 0.437 35 V N 2.037 122.080 119.914 0.216 0.000 2.260 35 V HA 0.157 4.276 4.120 -0.001 0.000 0.262 35 V C 0.007 176.248 176.094 0.245 0.000 1.163 35 V CA -0.504 61.976 62.300 0.300 0.000 1.194 35 V CB 0.295 32.339 31.823 0.367 0.000 1.339 35 V HN 0.482 nan 8.190 nan 0.000 0.492 36 T N 4.566 119.229 114.554 0.181 0.000 2.817 36 T HA 0.341 4.690 4.350 -0.001 0.000 0.295 36 T C -0.319 174.453 174.700 0.120 0.000 0.958 36 T CA 0.319 62.474 62.100 0.092 0.000 1.157 36 T CB 0.763 69.627 68.868 -0.008 0.000 0.898 36 T HN 0.279 nan 8.240 nan 0.000 0.536 37 L N 5.864 127.163 121.223 0.126 0.000 2.325 37 L HA 0.622 4.961 4.340 -0.001 0.000 0.281 37 L C -0.930 176.025 176.870 0.141 0.000 1.004 37 L CA -0.642 54.284 54.840 0.143 0.000 0.823 37 L CB 0.934 43.095 42.059 0.170 0.000 1.236 37 L HN 0.590 nan 8.230 nan 0.000 0.415 38 I N 6.808 127.456 120.570 0.128 0.000 2.339 38 I HA 0.461 4.631 4.170 -0.001 0.000 0.290 38 I C -0.148 176.049 176.117 0.132 0.000 0.994 38 I CA -0.476 60.906 61.300 0.136 0.000 1.191 38 I CB 1.226 39.281 38.000 0.092 0.000 1.343 38 I HN 0.637 nan 8.210 nan 0.000 0.458 39 I N 2.862 123.530 120.570 0.163 0.000 2.785 39 I HA 1.062 5.232 4.170 -0.001 0.000 0.302 39 I C -0.273 175.990 176.117 0.242 0.000 1.069 39 I CA -0.550 60.868 61.300 0.197 0.000 1.045 39 I CB 2.440 40.569 38.000 0.214 0.000 1.236 39 I HN 0.607 nan 8.210 nan 0.000 0.429 40 G N 2.892 111.851 108.800 0.266 0.000 2.411 40 G HA2 0.453 4.412 3.960 -0.001 0.000 0.295 40 G HA3 0.453 4.412 3.960 -0.001 0.000 0.295 40 G C -3.422 171.470 174.900 -0.014 0.000 1.542 40 G CA -0.832 44.407 45.100 0.231 0.000 0.814 40 G HN 0.531 nan 8.290 nan 0.000 0.557 41 P HA 0.102 nan 4.420 nan 0.000 0.271 41 P C -0.102 176.951 177.300 -0.411 0.000 1.244 41 P CA -0.261 62.585 63.100 -0.423 0.000 0.793 41 P CB 0.701 32.260 31.700 -0.236 0.000 0.984 42 N N -0.903 117.486 118.700 -0.520 0.000 2.479 42 N HA 0.342 5.082 4.740 -0.001 0.000 0.257 42 N C 1.416 176.829 175.510 -0.162 0.000 1.232 42 N CA 1.002 53.867 53.050 -0.308 0.000 0.920 42 N CB -0.228 38.111 38.487 -0.247 0.000 1.105 42 N HN 0.773 nan 8.380 nan 0.000 0.444 43 G N -0.203 108.522 108.800 -0.125 0.000 2.279 43 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.223 43 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.223 43 G C 1.048 175.933 174.900 -0.024 0.000 1.015 43 G CA 0.431 45.478 45.100 -0.088 0.000 0.621 43 G HN 0.720 nan 8.290 nan 0.000 0.506 44 S N 0.802 116.488 115.700 -0.024 0.000 2.547 44 S HA 0.370 4.840 4.470 -0.001 0.000 0.235 44 S C 2.079 176.686 174.600 0.012 0.000 0.980 44 S CA 1.494 59.696 58.200 0.003 0.000 0.941 44 S CB -0.219 63.025 63.200 0.073 0.000 0.763 44 S HN 2.493 nan 8.310 nan 0.000 0.532 45 G N 1.175 109.979 108.800 0.006 0.000 2.203 45 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.231 45 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.231 45 G C 0.514 175.418 174.900 0.006 0.000 1.058 45 G CA 0.285 45.391 45.100 0.010 0.000 0.781 45 G HN 0.514 nan 8.290 nan 0.000 0.496 46 K N -0.100 120.296 120.400 -0.007 0.000 2.103 46 K HA 0.037 4.356 4.320 -0.001 0.000 0.204 46 K C 2.266 178.865 176.600 -0.002 0.000 1.052 46 K CA 1.437 57.724 56.287 -0.000 0.000 0.945 46 K CB -0.041 32.457 32.500 -0.003 0.000 0.722 46 K HN 0.344 nan 8.250 nan 0.000 0.443 47 S N 0.084 115.776 115.700 -0.013 0.000 2.593 47 S HA 0.011 4.481 4.470 -0.001 0.000 0.217 47 S C 1.493 176.105 174.600 0.021 0.000 0.966 47 S CA 0.496 58.689 58.200 -0.011 0.000 0.914 47 S CB 0.374 63.552 63.200 -0.036 0.000 0.776 47 S HN 0.236 nan 8.310 nan 0.000 0.523 48 T N 2.278 116.858 114.554 0.043 0.000 2.983 48 T HA 0.154 4.504 4.350 -0.001 0.000 0.250 48 T C 1.671 176.425 174.700 0.090 0.000 1.037 48 T CA 0.257 62.424 62.100 0.112 0.000 1.142 48 T CB -0.215 68.757 68.868 0.174 0.000 0.876 48 T HN 0.225 nan 8.240 nan 0.000 0.455 49 L N 1.225 122.477 121.223 0.049 0.000 2.127 49 L HA 0.010 4.349 4.340 -0.001 0.000 0.211 49 L C 1.860 178.750 176.870 0.033 0.000 1.089 49 L CA 1.504 56.360 54.840 0.026 0.000 0.757 49 L CB -0.661 41.398 42.059 0.001 0.000 0.899 49 L HN 0.118 nan 8.230 nan 0.000 0.434 50 I N 0.003 120.596 120.570 0.038 0.000 2.193 50 I HA -0.219 3.950 4.170 -0.001 0.000 0.240 50 I C 2.239 178.415 176.117 0.098 0.000 1.084 50 I CA 1.152 62.478 61.300 0.044 0.000 1.365 50 I CB -0.850 37.160 38.000 0.017 0.000 1.064 50 I HN 0.337 nan 8.210 nan 0.000 0.410 51 N N 0.100 118.874 118.700 0.124 0.000 2.272 51 N HA -0.120 4.619 4.740 -0.001 0.000 0.185 51 N C 1.928 177.562 175.510 0.207 0.000 1.014 51 N CA 1.122 54.310 53.050 0.230 0.000 0.870 51 N CB -0.086 38.522 38.487 0.201 0.000 0.975 51 N HN 0.208 nan 8.380 nan 0.000 0.433 52 V N 1.518 121.501 119.914 0.115 0.000 2.302 52 V HA -0.079 4.040 4.120 -0.001 0.000 0.243 52 V C 2.250 178.358 176.094 0.023 0.000 1.036 52 V CA 0.944 63.278 62.300 0.057 0.000 1.020 52 V CB -0.230 31.611 31.823 0.031 0.000 0.657 52 V HN 0.185 nan 8.190 nan 0.000 0.453 53 I N 1.278 121.862 120.570 0.022 0.000 2.454 53 I HA -0.191 3.978 4.170 -0.001 0.000 0.254 53 I C 2.376 178.481 176.117 -0.020 0.000 1.156 53 I CA 1.947 63.241 61.300 -0.011 0.000 1.433 53 I CB -0.562 37.434 38.000 -0.006 0.000 1.082 53 I HN 0.521 nan 8.210 nan 0.000 0.432 54 T N -2.977 111.605 114.554 0.047 0.000 3.065 54 T HA 0.300 4.649 4.350 -0.001 0.000 0.252 54 T C 1.573 176.237 174.700 -0.060 0.000 1.099 54 T CA 0.528 62.666 62.100 0.063 0.000 1.063 54 T CB 0.723 69.768 68.868 0.294 0.000 0.948 54 T HN 0.484 nan 8.240 nan 0.000 0.506 55 G N 0.461 109.235 108.800 -0.044 0.000 2.195 55 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.246 55 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.246 55 G C 0.564 175.388 174.900 -0.126 0.000 0.984 55 G CA 0.137 45.163 45.100 -0.123 0.000 0.633 55 G HN 0.460 nan 8.290 nan 0.000 0.525 56 F N 0.426 120.392 119.950 0.027 0.000 2.095 56 F HA 0.248 4.775 4.527 -0.001 0.000 0.298 56 F C 1.731 177.551 175.800 0.033 0.000 1.104 56 F CA 1.475 59.499 58.000 0.040 0.000 1.232 56 F CB -0.062 38.981 39.000 0.072 0.000 0.987 56 F HN 0.138 nan 8.300 nan 0.000 0.475 57 L N 0.964 122.315 121.223 0.213 0.000 2.333 57 L HA 0.306 4.646 4.340 -0.001 0.000 0.280 57 L C -0.286 176.609 176.870 0.042 0.000 1.004 57 L CA -1.165 53.747 54.840 0.120 0.000 0.820 57 L CB 1.386 43.536 42.059 0.153 0.000 1.247 57 L HN -0.230 nan 8.230 nan 0.000 0.416 58 K N 2.331 122.729 120.400 -0.004 0.000 2.382 58 K HA 0.310 4.629 4.320 -0.001 0.000 0.275 58 K C -0.012 176.560 176.600 -0.048 0.000 1.009 58 K CA -0.212 56.054 56.287 -0.034 0.000 0.970 58 K CB 1.002 33.475 32.500 -0.046 0.000 0.934 58 K HN 0.627 nan 8.250 nan 0.000 0.479 59 A N 2.967 125.758 122.820 -0.048 0.000 2.347 59 A HA 0.098 4.418 4.320 -0.001 0.000 0.287 59 A C 0.423 177.975 177.584 -0.053 0.000 1.199 59 A CA -0.469 51.540 52.037 -0.047 0.000 0.851 59 A CB -0.000 18.971 19.000 -0.048 0.000 1.118 59 A HN 0.600 nan 8.150 nan 0.000 0.525 60 D N 0.965 121.334 120.400 -0.052 0.000 2.178 60 D HA -0.054 4.585 4.640 -0.001 0.000 0.201 60 D C 0.540 176.808 176.300 -0.053 0.000 0.980 60 D CA 1.863 55.827 54.000 -0.060 0.000 0.842 60 D CB 0.315 41.089 40.800 -0.043 0.000 0.948 60 D HN 0.810 nan 8.370 nan 0.000 0.472 61 E N -1.165 119.014 120.200 -0.034 0.000 2.683 61 E HA 0.447 4.797 4.350 -0.001 0.000 0.339 61 E C -0.752 175.838 176.600 -0.017 0.000 0.921 61 E CA -0.367 56.017 56.400 -0.028 0.000 0.786 61 E CB 0.352 30.038 29.700 -0.024 0.000 1.363 61 E HN 0.135 nan 8.360 nan 0.000 0.401 62 G N 2.689 111.477 108.800 -0.020 0.000 2.359 62 G HA2 0.249 4.208 3.960 -0.001 0.000 0.293 62 G HA3 0.249 4.208 3.960 -0.001 0.000 0.293 62 G C -1.647 173.234 174.900 -0.032 0.000 1.300 62 G CA -0.965 44.128 45.100 -0.011 0.000 0.888 62 G HN 0.314 nan 8.290 nan 0.000 0.541 63 R N -1.545 118.940 120.500 -0.024 0.000 2.855 63 R HA 0.843 5.182 4.340 -0.001 0.000 0.266 63 R C -1.272 174.957 176.300 -0.118 0.000 1.034 63 R CA -0.791 55.243 56.100 -0.110 0.000 0.944 63 R CB 1.713 31.959 30.300 -0.091 0.000 1.219 63 R HN 0.935 nan 8.270 nan 0.000 0.474 64 V N 1.495 121.231 119.914 -0.298 0.000 2.655 64 V HA 0.411 4.531 4.120 -0.001 0.000 0.301 64 V C -1.563 174.338 176.094 -0.322 0.000 1.082 64 V CA -0.923 61.273 62.300 -0.173 0.000 0.899 64 V CB 1.606 33.354 31.823 -0.125 0.000 1.014 64 V HN 0.602 nan 8.190 nan 0.000 0.429 65 Y N 4.283 124.612 120.300 0.049 0.000 2.364 65 Y HA 0.729 5.278 4.550 -0.001 0.000 0.340 65 Y C -0.630 175.375 175.900 0.174 0.000 0.975 65 Y CA -0.814 57.333 58.100 0.078 0.000 1.089 65 Y CB 2.198 40.690 38.460 0.054 0.000 1.192 65 Y HN 0.638 nan 8.280 nan 0.000 0.454 66 F N 3.386 123.411 119.950 0.125 0.000 2.496 66 F HA 0.406 4.932 4.527 -0.001 0.000 0.341 66 F C -0.012 175.863 175.800 0.125 0.000 1.134 66 F CA -1.376 56.683 58.000 0.099 0.000 0.968 66 F CB 0.808 39.841 39.000 0.055 0.000 1.205 66 F HN 0.785 nan 8.300 nan 0.000 0.436 67 E N 2.957 122.970 120.200 -0.312 0.000 2.694 67 E HA -0.330 4.020 4.350 -0.001 0.000 0.272 67 E C -0.271 176.297 176.600 -0.054 0.000 1.040 67 E CA 0.695 56.928 56.400 -0.278 0.000 0.809 67 E CB -1.292 28.175 29.700 -0.388 0.000 1.389 67 E HN 0.722 nan 8.360 nan 0.000 0.413 68 N N 0.213 118.935 118.700 0.037 0.000 2.699 68 N HA -0.169 4.570 4.740 -0.001 0.000 0.257 68 N C -1.438 174.178 175.510 0.176 0.000 1.077 68 N CA 1.858 54.951 53.050 0.072 0.000 0.702 68 N CB -0.349 38.130 38.487 -0.014 0.000 0.886 68 N HN 0.443 nan 8.380 nan 0.000 0.549 69 K N 0.268 120.866 120.400 0.330 0.000 2.527 69 K HA 0.256 4.576 4.320 -0.001 0.000 0.260 69 K C -1.372 175.341 176.600 0.189 0.000 0.937 69 K CA -0.798 55.651 56.287 0.271 0.000 0.826 69 K CB 1.336 33.959 32.500 0.205 0.000 1.359 69 K HN 0.118 nan 8.250 nan 0.000 0.434 70 D N 2.664 123.072 120.400 0.013 0.000 2.393 70 D HA 0.161 4.800 4.640 -0.001 0.000 0.232 70 D C 0.613 176.752 176.300 -0.268 0.000 1.192 70 D CA -0.229 53.578 54.000 -0.321 0.000 0.882 70 D CB 0.300 40.979 40.800 -0.203 0.000 1.038 70 D HN 0.461 nan 8.370 nan 0.000 0.499 71 I N 0.119 120.490 120.570 -0.331 0.000 3.941 71 I HA 0.222 4.392 4.170 -0.001 0.000 0.335 71 I C 0.037 175.989 176.117 -0.274 0.000 1.402 71 I CA -0.513 60.576 61.300 -0.352 0.000 1.112 71 I CB 0.062 37.808 38.000 -0.423 0.000 1.043 71 I HN 0.025 nan 8.210 nan 0.000 0.395 72 T N 3.262 117.656 114.554 -0.267 0.000 2.831 72 T HA 0.031 4.380 4.350 -0.001 0.000 0.291 72 T C 0.749 175.359 174.700 -0.149 0.000 0.981 72 T CA 0.377 62.357 62.100 -0.201 0.000 1.174 72 T CB -0.007 68.739 68.868 -0.204 0.000 0.929 72 T HN 0.540 nan 8.240 nan 0.000 0.532 73 N N 0.373 118.999 118.700 -0.123 0.000 2.936 73 N HA -0.152 4.587 4.740 -0.001 0.000 0.236 73 N C -0.131 175.317 175.510 -0.103 0.000 0.930 73 N CA 0.974 53.965 53.050 -0.098 0.000 0.966 73 N CB -0.825 37.614 38.487 -0.080 0.000 1.090 73 N HN 0.650 nan 8.380 nan 0.000 0.592 74 K N 1.504 121.826 120.400 -0.131 0.000 2.355 74 K HA 0.078 4.397 4.320 -0.001 0.000 0.270 74 K C 0.613 177.144 176.600 -0.116 0.000 1.003 74 K CA -0.139 56.077 56.287 -0.119 0.000 0.957 74 K CB 0.603 32.997 32.500 -0.176 0.000 0.939 74 K HN 0.028 nan 8.250 nan 0.000 0.482 75 E N 3.420 123.570 120.200 -0.083 0.000 2.398 75 E HA -0.023 4.326 4.350 -0.001 0.000 0.263 75 E C -1.548 174.971 176.600 -0.134 0.000 1.046 75 E CA -1.794 54.538 56.400 -0.114 0.000 0.908 75 E CB 0.269 29.931 29.700 -0.063 0.000 0.963 75 E HN 0.407 nan 8.360 nan 0.000 0.431 76 P HA -0.201 nan 4.420 nan 0.000 0.217 76 P C 0.828 178.082 177.300 -0.077 0.000 1.148 76 P CA 1.512 64.463 63.100 -0.250 0.000 0.828 76 P CB 0.256 31.614 31.700 -0.569 0.000 0.783 77 A N -0.122 122.663 122.820 -0.058 0.000 2.066 77 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 77 A C 2.248 179.920 177.584 0.146 0.000 1.157 77 A CA 0.996 53.051 52.037 0.030 0.000 0.670 77 A CB -0.813 18.194 19.000 0.012 0.000 0.804 77 A HN 0.150 nan 8.150 nan 0.000 0.453 78 E N -0.239 120.039 120.200 0.131 0.000 2.060 78 E HA -0.012 4.337 4.350 -0.001 0.000 0.189 78 E C 1.771 178.576 176.600 0.343 0.000 0.974 78 E CA 0.596 57.142 56.400 0.244 0.000 0.808 78 E CB -0.171 29.630 29.700 0.168 0.000 0.768 78 E HN 0.610 nan 8.360 nan 0.000 0.453 79 L N 0.993 122.330 121.223 0.190 0.000 2.261 79 L HA -0.214 4.126 4.340 -0.001 0.000 0.216 79 L C 2.526 179.512 176.870 0.194 0.000 1.114 79 L CA 0.819 55.770 54.840 0.185 0.000 0.777 79 L CB -0.578 41.464 42.059 -0.027 0.000 0.910 79 L HN 0.243 nan 8.230 nan 0.000 0.440 80 Y N 1.043 121.330 120.300 -0.021 0.000 2.151 80 Y HA -0.318 4.231 4.550 -0.001 0.000 0.284 80 Y C 2.316 178.096 175.900 -0.199 0.000 1.166 80 Y CA 1.835 59.833 58.100 -0.169 0.000 1.163 80 Y CB -0.772 37.489 38.460 -0.333 0.000 0.974 80 Y HN 0.288 nan 8.280 nan 0.000 0.511 81 H N -2.238 116.652 119.070 -0.300 0.000 2.555 81 H HA 0.017 4.572 4.556 -0.001 0.000 0.269 81 H C 1.098 176.225 175.328 -0.335 0.000 0.988 81 H CA 1.173 56.926 56.048 -0.491 0.000 1.178 81 H CB -0.129 29.363 29.762 -0.450 0.000 1.373 81 H HN 0.396 nan 8.280 nan 0.000 0.588 82 Y N -1.158 119.162 120.300 0.034 0.000 2.301 82 Y HA 0.204 4.754 4.550 -0.001 0.000 0.295 82 Y C 2.013 178.090 175.900 0.294 0.000 1.119 82 Y CA 0.876 59.083 58.100 0.178 0.000 1.162 82 Y CB 0.719 39.298 38.460 0.199 0.000 1.046 82 Y HN 0.255 nan 8.280 nan 0.000 0.538 83 G N -0.935 107.988 108.800 0.203 0.000 2.507 83 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.205 83 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.205 83 G C -0.387 174.452 174.900 -0.102 0.000 0.996 83 G CA -0.603 44.580 45.100 0.138 0.000 0.776 83 G HN -0.016 nan 8.290 nan 0.000 0.532 84 I N 1.365 121.829 120.570 -0.176 0.000 2.385 84 I HA 0.787 4.956 4.170 -0.001 0.000 0.294 84 I C 0.001 176.098 176.117 -0.033 0.000 0.988 84 I CA -1.113 60.072 61.300 -0.192 0.000 1.265 84 I CB 1.122 38.969 38.000 -0.256 0.000 1.388 84 I HN -0.046 nan 8.210 nan 0.000 0.480 85 V N 7.142 127.038 119.914 -0.030 0.000 3.048 85 V HA 0.532 4.651 4.120 -0.001 0.000 0.303 85 V C -0.899 175.157 176.094 -0.063 0.000 1.214 85 V CA -0.689 61.611 62.300 0.000 0.000 0.984 85 V CB 3.175 35.013 31.823 0.024 0.000 1.054 85 V HN 0.905 nan 8.190 nan 0.000 0.430 86 R N 2.089 122.492 120.500 -0.162 0.000 2.740 86 R HA 0.694 5.033 4.340 -0.001 0.000 0.282 86 R C -0.677 175.200 176.300 -0.705 0.000 0.969 86 R CA -0.081 55.761 56.100 -0.430 0.000 0.918 86 R CB 2.074 32.045 30.300 -0.549 0.000 1.175 86 R HN 0.862 nan 8.270 nan 0.000 0.464 87 T N 1.269 115.499 114.554 -0.539 0.000 2.723 87 T HA 0.356 4.705 4.350 -0.001 0.000 0.297 87 T C -0.347 174.070 174.700 -0.472 0.000 0.925 87 T CA -0.368 61.494 62.100 -0.397 0.000 1.030 87 T CB -0.230 68.514 68.868 -0.207 0.000 0.905 87 T HN 0.273 nan 8.240 nan 0.000 0.502 88 F N 1.799 121.709 119.950 -0.067 0.000 2.422 88 F HA 0.398 4.924 4.527 -0.001 0.000 0.333 88 F C 0.972 176.725 175.800 -0.079 0.000 1.095 88 F CA -1.283 56.664 58.000 -0.090 0.000 1.038 88 F CB 1.598 40.538 39.000 -0.101 0.000 1.156 88 F HN 0.535 nan 8.300 nan 0.000 0.483 89 Q N 1.542 121.407 119.800 0.109 0.000 2.337 89 Q HA 0.108 4.447 4.340 -0.001 0.000 0.270 89 Q C -0.512 175.509 176.000 0.035 0.000 1.002 89 Q CA -0.251 55.575 55.803 0.039 0.000 0.888 89 Q CB 0.764 29.510 28.738 0.015 0.000 1.222 89 Q HN 0.674 nan 8.270 nan 0.000 0.400 90 T N 7.149 121.711 114.554 0.013 0.000 2.817 90 T HA 0.172 4.521 4.350 -0.001 0.000 0.295 90 T C -2.233 172.463 174.700 -0.006 0.000 0.958 90 T CA -0.991 61.109 62.100 0.001 0.000 1.157 90 T CB 0.471 69.335 68.868 -0.006 0.000 0.898 90 T HN 0.527 nan 8.240 nan 0.000 0.536 91 P HA 0.121 nan 4.420 nan 0.000 0.271 91 P C 1.144 178.449 177.300 0.009 0.000 1.244 91 P CA -0.469 62.627 63.100 -0.007 0.000 0.793 91 P CB 0.556 32.245 31.700 -0.018 0.000 0.984 92 Q N 1.052 120.864 119.800 0.020 0.000 2.079 92 Q HA -0.067 4.273 4.340 -0.001 0.000 0.200 92 Q C -0.587 175.432 176.000 0.032 0.000 0.974 92 Q CA 2.102 57.918 55.803 0.022 0.000 0.840 92 Q CB -1.877 26.873 28.738 0.020 0.000 0.898 92 Q HN 0.510 nan 8.270 nan 0.000 0.430 93 P HA -0.059 nan 4.420 nan 0.000 0.233 93 P C 1.382 178.719 177.300 0.062 0.000 1.167 93 P CA 0.691 63.832 63.100 0.067 0.000 0.770 93 P CB 0.117 31.884 31.700 0.112 0.000 0.837 94 L N -0.252 120.999 121.223 0.046 0.000 2.209 94 L HA 0.043 4.382 4.340 -0.001 0.000 0.207 94 L C 2.038 178.915 176.870 0.012 0.000 1.094 94 L CA 1.099 55.955 54.840 0.026 0.000 0.790 94 L CB -0.241 41.819 42.059 0.001 0.000 0.932 94 L HN -0.076 nan 8.230 nan 0.000 0.447 95 K N -0.151 120.254 120.400 0.008 0.000 2.589 95 K HA -0.066 4.253 4.320 -0.001 0.000 0.192 95 K C 0.552 177.151 176.600 -0.001 0.000 1.029 95 K CA 0.315 56.601 56.287 -0.001 0.000 1.031 95 K CB 0.197 32.696 32.500 -0.003 0.000 0.821 95 K HN 0.133 nan 8.250 nan 0.000 0.502 96 E N 0.440 120.645 120.200 0.009 0.000 2.496 96 E HA 0.198 4.548 4.350 -0.001 0.000 0.202 96 E C -0.237 176.369 176.600 0.011 0.000 1.021 96 E CA 0.196 56.602 56.400 0.009 0.000 1.015 96 E CB 0.382 30.093 29.700 0.018 0.000 1.102 96 E HN 0.259 nan 8.360 nan 0.000 0.452 97 M N -0.169 119.434 119.600 0.005 0.000 2.520 97 M HA 0.195 4.674 4.480 -0.001 0.000 0.283 97 M C 0.176 176.467 176.300 -0.015 0.000 1.237 97 M CA -0.817 54.486 55.300 0.005 0.000 0.885 97 M CB 2.030 34.642 32.600 0.021 0.000 1.727 97 M HN -0.147 nan 8.290 nan 0.000 0.468 98 T N -1.158 113.382 114.554 -0.023 0.000 2.795 98 T HA 0.195 4.545 4.350 -0.001 0.000 0.314 98 T C 1.159 175.826 174.700 -0.054 0.000 1.069 98 T CA -0.670 61.397 62.100 -0.054 0.000 1.071 98 T CB 0.672 69.496 68.868 -0.073 0.000 0.988 98 T HN 0.428 nan 8.240 nan 0.000 0.543 99 V N 1.890 121.754 119.914 -0.084 0.000 2.287 99 V HA -0.141 3.978 4.120 -0.001 0.000 0.248 99 V C 2.591 178.633 176.094 -0.086 0.000 1.053 99 V CA 1.721 63.969 62.300 -0.087 0.000 1.027 99 V CB -1.100 30.654 31.823 -0.115 0.000 0.646 99 V HN 0.807 nan 8.190 nan 0.000 0.447 100 L N 0.163 121.330 121.223 -0.094 0.000 1.956 100 L HA -0.266 4.074 4.340 -0.001 0.000 0.216 100 L C 2.713 179.552 176.870 -0.052 0.000 1.073 100 L CA 2.509 57.275 54.840 -0.123 0.000 0.762 100 L CB -0.690 41.329 42.059 -0.066 0.000 0.889 100 L HN 0.443 nan 8.230 nan 0.000 0.433 101 E N -0.288 119.910 120.200 -0.003 0.000 2.171 101 E HA -0.262 4.087 4.350 -0.001 0.000 0.197 101 E C 1.781 178.381 176.600 0.001 0.000 0.997 101 E CA 1.404 57.815 56.400 0.019 0.000 0.810 101 E CB -0.263 29.460 29.700 0.038 0.000 0.738 101 E HN 0.607 nan 8.360 nan 0.000 0.467 102 N N 0.120 118.810 118.700 -0.017 0.000 2.453 102 N HA -0.091 4.649 4.740 -0.001 0.000 0.183 102 N C 1.350 176.844 175.510 -0.027 0.000 1.041 102 N CA 0.534 53.571 53.050 -0.022 0.000 0.900 102 N CB 0.202 38.671 38.487 -0.030 0.000 0.961 102 N HN 0.188 nan 8.380 nan 0.000 0.443 103 L N 0.034 121.237 121.223 -0.032 0.000 2.537 103 L HA 0.130 4.469 4.340 -0.001 0.000 0.224 103 L C 1.977 178.836 176.870 -0.019 0.000 1.065 103 L CA 0.252 55.074 54.840 -0.030 0.000 0.860 103 L CB -0.112 41.920 42.059 -0.045 0.000 1.086 103 L HN 0.117 nan 8.230 nan 0.000 0.482 104 L N 0.804 122.022 121.223 -0.009 0.000 2.083 104 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 104 L C 2.561 179.432 176.870 0.002 0.000 1.083 104 L CA 1.434 56.282 54.840 0.013 0.000 0.752 104 L CB -0.307 41.777 42.059 0.040 0.000 0.899 104 L HN 0.301 nan 8.230 nan 0.000 0.433 105 I N -3.045 117.519 120.570 -0.009 0.000 2.614 105 I HA -0.039 4.130 4.170 -0.001 0.000 0.258 105 I C 2.180 178.260 176.117 -0.062 0.000 1.189 105 I CA 1.200 62.481 61.300 -0.031 0.000 1.462 105 I CB -0.983 36.996 38.000 -0.035 0.000 1.092 105 I HN 0.089 nan 8.210 nan 0.000 0.442 106 G N 0.782 109.552 108.800 -0.050 0.000 2.586 106 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.215 106 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.215 106 G C 1.466 176.307 174.900 -0.099 0.000 1.128 106 G CA 0.469 45.531 45.100 -0.062 0.000 0.774 106 G HN 0.438 nan 8.290 nan 0.000 0.543 107 E N -0.597 119.553 120.200 -0.084 0.000 2.485 107 E HA 0.186 4.535 4.350 -0.001 0.000 0.213 107 E C 2.403 178.943 176.600 -0.100 0.000 0.923 107 E CA -0.328 56.015 56.400 -0.095 0.000 1.054 107 E CB 0.306 29.986 29.700 -0.033 0.000 1.077 107 E HN 0.450 nan 8.360 nan 0.000 0.509 108 I N 1.189 121.708 120.570 -0.086 0.000 2.423 108 I HA -0.185 3.985 4.170 -0.001 0.000 0.254 108 I C 0.195 176.213 176.117 -0.164 0.000 1.151 108 I CA 1.006 62.260 61.300 -0.077 0.000 1.421 108 I CB 0.054 38.025 38.000 -0.049 0.000 1.079 108 I HN -0.096 nan 8.210 nan 0.000 0.431 109 N N -0.121 118.437 118.700 -0.238 0.000 2.875 109 N HA 0.247 4.986 4.740 -0.001 0.000 0.253 109 N C -2.783 172.516 175.510 -0.351 0.000 1.296 109 N CA -0.855 51.995 53.050 -0.333 0.000 0.816 109 N CB 1.934 40.140 38.487 -0.468 0.000 1.504 109 N HN -0.218 nan 8.380 nan 0.000 0.582 110 P HA 0.261 nan 4.420 nan 0.000 0.279 110 P C 0.865 177.735 177.300 -0.716 0.000 1.239 110 P CA 0.320 62.959 63.100 -0.768 0.000 0.789 110 P CB 0.793 31.615 31.700 -1.464 0.000 0.933 111 G N 0.953 109.549 108.800 -0.339 0.000 2.186 111 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.266 111 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.266 111 G C 0.087 174.996 174.900 0.014 0.000 0.982 111 G CA 0.277 45.336 45.100 -0.068 0.000 0.670 111 G HN 0.638 nan 8.290 nan 0.000 0.533 112 E N 0.074 120.237 120.200 -0.063 0.000 2.256 112 E HA 0.581 4.930 4.350 -0.001 0.000 0.267 112 E C 0.476 177.003 176.600 -0.122 0.000 0.892 112 E CA -0.232 56.121 56.400 -0.077 0.000 0.775 112 E CB 1.305 30.884 29.700 -0.201 0.000 1.207 112 E HN 0.233 nan 8.360 nan 0.000 0.420 113 S N 3.503 119.036 115.700 -0.278 0.000 2.599 113 S HA -0.032 4.437 4.470 -0.001 0.000 0.303 113 S C -1.751 172.581 174.600 -0.447 0.000 1.267 113 S CA -0.666 57.155 58.200 -0.632 0.000 1.055 113 S CB 0.457 63.333 63.200 -0.539 0.000 0.790 113 S HN 0.407 nan 8.310 nan 0.000 0.500 114 P HA -0.049 nan 4.420 nan 0.000 0.221 114 P C 1.141 178.185 177.300 -0.427 0.000 1.145 114 P CA 0.868 63.803 63.100 -0.276 0.000 0.795 114 P CB 0.124 31.731 31.700 -0.156 0.000 0.775 115 L N -0.920 119.969 121.223 -0.557 0.000 2.034 115 L HA -0.070 4.269 4.340 -0.001 0.000 0.203 115 L C 1.900 178.013 176.870 -1.262 0.000 1.074 115 L CA 1.290 55.557 54.840 -0.955 0.000 0.748 115 L CB -0.746 40.977 42.059 -0.561 0.000 0.905 115 L HN -0.077 nan 8.230 nan 0.000 0.439 116 N N -0.641 117.695 118.700 -0.607 0.000 2.512 116 N HA -0.083 4.656 4.740 -0.001 0.000 0.183 116 N C 1.790 177.067 175.510 -0.388 0.000 1.073 116 N CA 0.715 53.570 53.050 -0.326 0.000 0.911 116 N CB 0.128 38.509 38.487 -0.177 0.000 0.964 116 N HN 0.191 nan 8.380 nan 0.000 0.447 117 S N 0.724 116.173 115.700 -0.417 0.000 2.371 117 S HA 0.051 4.520 4.470 -0.001 0.000 0.219 117 S C 1.744 176.235 174.600 -0.182 0.000 1.040 117 S CA 0.016 58.006 58.200 -0.349 0.000 0.958 117 S CB -0.054 62.986 63.200 -0.267 0.000 0.860 117 S HN 0.159 nan 8.310 nan 0.000 0.487 118 L N 1.192 122.306 121.223 -0.182 0.000 2.362 118 L HA 0.145 4.484 4.340 -0.001 0.000 0.219 118 L C 0.636 177.687 176.870 0.301 0.000 1.134 118 L CA 1.387 56.235 54.840 0.014 0.000 0.807 118 L CB -0.536 41.518 42.059 -0.008 0.000 0.927 118 L HN 0.170 nan 8.230 nan 0.000 0.447 119 F N -1.479 118.539 119.950 0.114 0.000 2.725 119 F HA 0.117 4.643 4.527 -0.001 0.000 0.303 119 F C 0.780 176.766 175.800 0.309 0.000 1.167 119 F CA -0.123 57.980 58.000 0.171 0.000 1.403 119 F CB -1.367 37.721 39.000 0.147 0.000 1.077 119 F HN 0.163 nan 8.300 nan 0.000 0.537 120 Y N -0.920 119.451 120.300 0.118 0.000 2.675 120 Y HA 0.167 4.717 4.550 -0.001 0.000 0.248 120 Y C 0.992 176.886 175.900 -0.010 0.000 1.161 120 Y CA -0.604 57.514 58.100 0.029 0.000 1.203 120 Y CB 0.663 39.124 38.460 0.002 0.000 1.262 120 Y HN -0.304 nan 8.280 nan 0.000 0.544 121 K N 2.353 122.854 120.400 0.169 0.000 2.281 121 K HA 0.176 4.496 4.320 -0.001 0.000 0.272 121 K C 0.028 176.647 176.600 0.031 0.000 1.048 121 K CA -0.085 56.250 56.287 0.079 0.000 0.898 121 K CB 1.578 34.145 32.500 0.111 0.000 1.128 121 K HN 0.233 nan 8.250 nan 0.000 0.460 122 K N 3.577 123.926 120.400 -0.084 0.000 2.141 122 K HA 0.037 4.357 4.320 -0.001 0.000 0.202 122 K C -0.514 176.132 176.600 0.077 0.000 1.045 122 K CA 0.623 56.844 56.287 -0.110 0.000 0.971 122 K CB 0.188 32.450 32.500 -0.396 0.000 0.795 122 K HN 0.600 nan 8.250 nan 0.000 0.459 123 W N 0.724 122.053 121.300 0.048 0.000 3.211 123 W HA 0.424 5.083 4.660 -0.001 0.000 0.335 123 W C -1.335 175.214 176.519 0.050 0.000 1.113 123 W CA -1.410 55.961 57.345 0.044 0.000 1.235 123 W CB -0.398 29.084 29.460 0.036 0.000 1.365 123 W HN -0.207 nan 8.180 nan 0.000 0.476 124 I N 5.655 126.407 120.570 0.303 0.000 3.015 124 I HA -0.111 4.059 4.170 -0.001 0.000 0.309 124 I C -0.985 175.283 176.117 0.252 0.000 1.229 124 I CA -0.695 60.732 61.300 0.213 0.000 1.430 124 I CB 0.379 38.473 38.000 0.155 0.000 1.347 124 I HN 0.219 nan 8.210 nan 0.000 0.544 125 P HA -0.017 nan 4.420 nan 0.000 0.258 125 P C -0.261 177.127 177.300 0.147 0.000 1.563 125 P CA -0.104 63.096 63.100 0.166 0.000 1.241 125 P CB 0.191 31.953 31.700 0.104 0.000 1.811 126 K N 2.159 122.656 120.400 0.161 0.000 3.226 126 K HA 0.132 4.451 4.320 -0.001 0.000 0.268 126 K C 0.288 176.954 176.600 0.109 0.000 1.217 126 K CA -0.295 56.071 56.287 0.131 0.000 1.242 126 K CB -0.119 32.453 32.500 0.119 0.000 1.389 126 K HN 0.395 nan 8.250 nan 0.000 0.406 127 E N 0.683 120.947 120.200 0.106 0.000 2.404 127 E HA -0.068 4.281 4.350 -0.001 0.000 0.261 127 E C 1.072 177.715 176.600 0.072 0.000 1.074 127 E CA 0.167 56.619 56.400 0.086 0.000 0.917 127 E CB 0.870 30.619 29.700 0.082 0.000 0.965 127 E HN 0.128 nan 8.360 nan 0.000 0.433 128 E N 2.177 122.410 120.200 0.054 0.000 2.049 128 E HA -0.290 4.059 4.350 -0.001 0.000 0.198 128 E C 1.528 178.154 176.600 0.044 0.000 1.007 128 E CA 2.180 58.603 56.400 0.038 0.000 0.809 128 E CB 0.019 29.735 29.700 0.025 0.000 0.749 128 E HN 0.649 nan 8.360 nan 0.000 0.450 129 E N -0.823 119.406 120.200 0.048 0.000 2.106 129 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 129 E C 2.093 178.733 176.600 0.066 0.000 0.984 129 E CA 1.201 57.631 56.400 0.050 0.000 0.806 129 E CB -0.092 29.635 29.700 0.045 0.000 0.750 129 E HN 0.355 nan 8.360 nan 0.000 0.458 130 M N -0.220 119.424 119.600 0.073 0.000 2.175 130 M HA -0.154 4.325 4.480 -0.001 0.000 0.264 130 M C 2.218 178.588 176.300 0.117 0.000 1.063 130 M CA 0.876 56.225 55.300 0.082 0.000 1.119 130 M CB 0.073 32.718 32.600 0.075 0.000 1.377 130 M HN 0.040 nan 8.290 nan 0.000 0.415 131 V N 0.594 120.595 119.914 0.145 0.000 2.237 131 V HA -0.270 3.850 4.120 -0.001 0.000 0.245 131 V C 2.054 178.333 176.094 0.310 0.000 1.046 131 V CA 2.080 64.533 62.300 0.255 0.000 1.007 131 V CB -0.723 31.207 31.823 0.179 0.000 0.638 131 V HN 0.479 nan 8.190 nan 0.000 0.445 132 E N 0.129 120.417 120.200 0.146 0.000 2.070 132 E HA -0.319 4.030 4.350 -0.001 0.000 0.197 132 E C 2.254 178.938 176.600 0.139 0.000 1.004 132 E CA 1.744 58.207 56.400 0.105 0.000 0.805 132 E CB -0.264 29.462 29.700 0.043 0.000 0.744 132 E HN 0.549 nan 8.360 nan 0.000 0.451 133 K N 0.927 121.394 120.400 0.111 0.000 2.057 133 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 133 K C 2.173 178.833 176.600 0.099 0.000 1.049 133 K CA 1.242 57.582 56.287 0.088 0.000 0.931 133 K CB -0.132 32.406 32.500 0.063 0.000 0.714 133 K HN 0.112 nan 8.250 nan 0.000 0.440 134 A N 0.875 123.761 122.820 0.111 0.000 1.835 134 A HA -0.136 4.183 4.320 -0.001 0.000 0.215 134 A C 1.970 179.583 177.584 0.048 0.000 1.199 134 A CA 1.584 53.649 52.037 0.046 0.000 0.615 134 A CB -1.119 17.875 19.000 -0.009 0.000 0.838 134 A HN 0.394 nan 8.150 nan 0.000 0.444 135 F N 0.620 120.586 119.950 0.027 0.000 2.236 135 F HA -0.228 4.298 4.527 -0.001 0.000 0.302 135 F C 2.327 178.154 175.800 0.046 0.000 1.073 135 F CA 1.949 59.963 58.000 0.023 0.000 1.336 135 F CB -0.086 38.898 39.000 -0.027 0.000 1.040 135 F HN 0.353 nan 8.300 nan 0.000 0.507 136 K N 1.083 121.613 120.400 0.215 0.000 2.025 136 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 136 K C 1.986 178.683 176.600 0.162 0.000 1.049 136 K CA 1.757 58.138 56.287 0.156 0.000 0.933 136 K CB -0.447 32.116 32.500 0.106 0.000 0.714 136 K HN 0.274 nan 8.250 nan 0.000 0.438 137 I N 1.361 122.010 120.570 0.132 0.000 2.493 137 I HA -0.211 3.958 4.170 -0.001 0.000 0.254 137 I C 2.124 178.333 176.117 0.154 0.000 1.160 137 I CA 0.721 62.113 61.300 0.153 0.000 1.445 137 I CB -0.019 38.031 38.000 0.084 0.000 1.086 137 I HN 0.215 nan 8.210 nan 0.000 0.433 138 L N 0.111 121.387 121.223 0.088 0.000 2.217 138 L HA -0.161 4.178 4.340 -0.001 0.000 0.211 138 L C 2.489 179.419 176.870 0.101 0.000 1.107 138 L CA 1.132 55.999 54.840 0.045 0.000 0.783 138 L CB -0.346 41.685 42.059 -0.047 0.000 0.919 138 L HN 0.301 nan 8.230 nan 0.000 0.442 139 E N 0.010 120.302 120.200 0.153 0.000 2.076 139 E HA -0.217 4.132 4.350 -0.001 0.000 0.190 139 E C 2.122 178.808 176.600 0.144 0.000 0.979 139 E CA 0.691 57.183 56.400 0.153 0.000 0.807 139 E CB -0.005 29.792 29.700 0.162 0.000 0.761 139 E HN 0.325 nan 8.360 nan 0.000 0.454 140 F N 1.616 121.601 119.950 0.059 0.000 2.065 140 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 140 F C 1.746 177.569 175.800 0.039 0.000 1.112 140 F CA 1.489 59.526 58.000 0.062 0.000 1.212 140 F CB -0.324 38.707 39.000 0.051 0.000 0.975 140 F HN -0.018 nan 8.300 nan 0.000 0.476 141 L N 0.923 121.976 121.223 -0.283 0.000 2.622 141 L HA -0.093 4.247 4.340 -0.001 0.000 0.233 141 L C 0.623 177.307 176.870 -0.310 0.000 1.156 141 L CA 0.535 55.030 54.840 -0.575 0.000 0.866 141 L CB -0.625 41.252 42.059 -0.304 0.000 0.980 141 L HN 0.155 nan 8.230 nan 0.000 0.448 142 K N -0.725 119.616 120.400 -0.098 0.000 3.230 142 K HA -0.184 4.136 4.320 -0.001 0.000 0.285 142 K C 0.117 176.797 176.600 0.134 0.000 1.196 142 K CA 0.819 57.125 56.287 0.032 0.000 0.838 142 K CB -2.332 30.205 32.500 0.062 0.000 1.262 142 K HN 0.365 nan 8.250 nan 0.000 0.492 143 L N 0.369 121.659 121.223 0.110 0.000 3.094 143 L HA 0.129 4.468 4.340 -0.001 0.000 0.254 143 L C 1.450 178.400 176.870 0.133 0.000 1.298 143 L CA -0.230 54.687 54.840 0.127 0.000 1.050 143 L CB 0.463 42.515 42.059 -0.011 0.000 1.420 143 L HN 0.054 nan 8.230 nan 0.000 0.548 144 S N -0.272 115.598 115.700 0.284 0.000 2.343 144 S HA -0.206 4.264 4.470 -0.001 0.000 0.219 144 S C 1.912 176.689 174.600 0.295 0.000 1.033 144 S CA 1.679 60.038 58.200 0.264 0.000 1.014 144 S CB -0.431 62.912 63.200 0.238 0.000 0.915 144 S HN 0.670 nan 8.310 nan 0.000 0.435 145 H N 1.648 120.783 119.070 0.110 0.000 2.568 145 H HA 0.098 4.654 4.556 -0.001 0.000 0.281 145 H C 1.018 176.392 175.328 0.078 0.000 1.028 145 H CA 0.611 56.724 56.048 0.108 0.000 1.199 145 H CB -0.712 29.090 29.762 0.067 0.000 1.352 145 H HN 0.391 nan 8.280 nan 0.000 0.605 146 L N 0.460 121.484 121.223 -0.332 0.000 3.014 146 L HA 0.090 4.430 4.340 -0.001 0.000 0.263 146 L C 1.666 178.428 176.870 -0.180 0.000 1.207 146 L CA -0.424 54.224 54.840 -0.319 0.000 1.017 146 L CB -0.298 41.505 42.059 -0.428 0.000 1.360 146 L HN 0.083 nan 8.230 nan 0.000 0.560 147 Y N 1.569 121.796 120.300 -0.122 0.000 2.241 147 Y HA -0.269 4.281 4.550 -0.001 0.000 0.286 147 Y C 1.609 177.457 175.900 -0.086 0.000 1.166 147 Y CA 1.823 59.826 58.100 -0.161 0.000 1.203 147 Y CB -0.380 38.006 38.460 -0.124 0.000 0.977 147 Y HN 0.434 nan 8.280 nan 0.000 0.529 148 D N -0.384 119.516 120.400 -0.834 0.000 2.501 148 D HA 0.127 4.767 4.640 -0.001 0.000 0.224 148 D C -0.146 175.959 176.300 -0.324 0.000 1.202 148 D CA -0.379 53.225 54.000 -0.660 0.000 0.829 148 D CB -0.361 39.890 40.800 -0.914 0.000 1.023 148 D HN 0.233 nan 8.370 nan 0.000 0.499 149 R N 1.287 121.638 120.500 -0.249 0.000 2.357 149 R HA 0.283 4.622 4.340 -0.001 0.000 0.296 149 R C -0.014 176.214 176.300 -0.119 0.000 1.052 149 R CA -0.384 55.619 56.100 -0.161 0.000 0.988 149 R CB 0.742 30.950 30.300 -0.154 0.000 1.025 149 R HN -0.172 nan 8.270 nan 0.000 0.469 150 K N 2.514 122.863 120.400 -0.085 0.000 2.436 150 K HA 0.036 4.355 4.320 -0.001 0.000 0.275 150 K C 0.757 177.323 176.600 -0.056 0.000 0.999 150 K CA 0.565 56.816 56.287 -0.059 0.000 0.980 150 K CB 0.772 33.249 32.500 -0.040 0.000 0.919 150 K HN 0.786 nan 8.250 nan 0.000 0.484 151 A N 2.919 125.712 122.820 -0.045 0.000 2.172 151 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 151 A C 1.945 179.510 177.584 -0.032 0.000 1.154 151 A CA 1.723 53.735 52.037 -0.042 0.000 0.701 151 A CB -0.560 18.420 19.000 -0.033 0.000 0.789 151 A HN 0.945 nan 8.150 nan 0.000 0.465 152 G N -0.284 108.501 108.800 -0.026 0.000 2.403 152 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.216 152 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.216 152 G C 1.200 176.087 174.900 -0.021 0.000 1.154 152 G CA 0.704 45.793 45.100 -0.019 0.000 0.784 152 G HN 0.655 nan 8.290 nan 0.000 0.538 153 E N -0.130 120.052 120.200 -0.029 0.000 2.516 153 E HA 0.120 4.469 4.350 -0.001 0.000 0.199 153 E C 0.116 176.697 176.600 -0.031 0.000 1.069 153 E CA -0.259 56.123 56.400 -0.029 0.000 0.876 153 E CB -0.011 29.666 29.700 -0.037 0.000 0.843 153 E HN 0.355 nan 8.360 nan 0.000 0.530 154 L N 1.203 122.406 121.223 -0.033 0.000 2.292 154 L HA 0.175 4.514 4.340 -0.001 0.000 0.284 154 L C 0.762 177.622 176.870 -0.017 0.000 1.065 154 L CA -0.647 54.174 54.840 -0.031 0.000 0.806 154 L CB 1.329 43.363 42.059 -0.041 0.000 1.175 154 L HN -0.016 nan 8.230 nan 0.000 0.431 155 S N 2.463 118.158 115.700 -0.009 0.000 2.611 155 S HA 0.067 4.536 4.470 -0.001 0.000 0.252 155 S C 1.437 176.036 174.600 -0.003 0.000 1.369 155 S CA 0.312 58.512 58.200 -0.001 0.000 0.975 155 S CB 1.054 64.259 63.200 0.009 0.000 0.937 155 S HN 0.790 nan 8.310 nan 0.000 0.584 156 G N 0.563 109.363 108.800 0.000 0.000 2.418 156 G HA2 0.007 3.966 3.960 -0.001 0.000 0.217 156 G HA3 0.007 3.966 3.960 -0.001 0.000 0.217 156 G C 1.403 176.303 174.900 0.000 0.000 1.158 156 G CA 0.756 45.855 45.100 -0.001 0.000 0.771 156 G HN 0.967 nan 8.290 nan 0.000 0.545 157 G N 0.371 109.177 108.800 0.009 0.000 2.414 157 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.215 157 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.215 157 G C 1.793 176.702 174.900 0.014 0.000 1.188 157 G CA 1.023 46.134 45.100 0.018 0.000 0.783 157 G HN 0.511 nan 8.290 nan 0.000 0.537 158 Q N -0.845 118.962 119.800 0.012 0.000 2.170 158 Q HA -0.078 4.261 4.340 -0.001 0.000 0.203 158 Q C 2.408 178.396 176.000 -0.021 0.000 0.976 158 Q CA 1.410 57.213 55.803 0.001 0.000 0.858 158 Q CB -0.226 28.507 28.738 -0.007 0.000 0.907 158 Q HN 0.471 nan 8.270 nan 0.000 0.433 159 M N 1.216 120.804 119.600 -0.019 0.000 2.064 159 M HA -0.157 4.322 4.480 -0.001 0.000 0.260 159 M C 1.623 177.905 176.300 -0.030 0.000 1.073 159 M CA 1.813 57.098 55.300 -0.026 0.000 1.124 159 M CB 0.027 32.615 32.600 -0.020 0.000 1.326 159 M HN -0.123 nan 8.290 nan 0.000 0.410 160 K N -0.193 120.191 120.400 -0.028 0.000 2.160 160 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 160 K C 1.702 178.271 176.600 -0.051 0.000 1.047 160 K CA 1.554 57.817 56.287 -0.039 0.000 0.930 160 K CB -0.569 31.908 32.500 -0.039 0.000 0.720 160 K HN 0.423 nan 8.250 nan 0.000 0.450 161 L N -0.158 121.035 121.223 -0.050 0.000 2.270 161 L HA -0.063 4.277 4.340 -0.001 0.000 0.210 161 L C 2.051 178.878 176.870 -0.072 0.000 1.104 161 L CA 0.332 55.124 54.840 -0.081 0.000 0.804 161 L CB -0.209 41.786 42.059 -0.107 0.000 0.937 161 L HN -0.069 nan 8.230 nan 0.000 0.450 162 V N -0.058 119.822 119.914 -0.055 0.000 2.871 162 V HA -0.124 3.996 4.120 -0.001 0.000 0.256 162 V C 2.204 178.277 176.094 -0.035 0.000 1.082 162 V CA 1.269 63.540 62.300 -0.048 0.000 1.105 162 V CB -0.233 31.559 31.823 -0.050 0.000 0.713 162 V HN 0.443 nan 8.190 nan 0.000 0.473 163 E N -0.031 120.148 120.200 -0.034 0.000 2.170 163 E HA -0.010 4.339 4.350 -0.001 0.000 0.191 163 E C 2.101 178.682 176.600 -0.031 0.000 0.981 163 E CA 0.875 57.259 56.400 -0.025 0.000 0.830 163 E CB 0.033 29.716 29.700 -0.030 0.000 0.775 163 E HN 0.528 nan 8.360 nan 0.000 0.470 164 I N 0.887 121.433 120.570 -0.039 0.000 2.617 164 I HA -0.074 4.095 4.170 -0.001 0.000 0.256 164 I C 2.395 178.518 176.117 0.010 0.000 1.167 164 I CA 0.685 61.970 61.300 -0.026 0.000 1.469 164 I CB -0.185 37.789 38.000 -0.043 0.000 1.098 164 I HN 0.113 nan 8.210 nan 0.000 0.436 165 G N 0.657 109.457 108.800 -0.000 0.000 2.394 165 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.215 165 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.215 165 G C 1.769 176.673 174.900 0.008 0.000 1.165 165 G CA 0.217 45.327 45.100 0.017 0.000 0.784 165 G HN 0.224 nan 8.290 nan 0.000 0.535 166 R N 0.610 121.107 120.500 -0.004 0.000 2.091 166 R HA -0.051 4.288 4.340 -0.001 0.000 0.238 166 R C 2.680 178.981 176.300 0.001 0.000 1.136 166 R CA 1.558 57.655 56.100 -0.004 0.000 0.959 166 R CB -0.363 29.938 30.300 0.001 0.000 0.856 166 R HN 0.285 nan 8.270 nan 0.000 0.437 167 A N 0.378 123.202 122.820 0.006 0.000 2.119 167 A HA -0.026 4.294 4.320 -0.001 0.000 0.217 167 A C 2.000 179.599 177.584 0.024 0.000 1.153 167 A CA 0.604 52.645 52.037 0.007 0.000 0.692 167 A CB -0.174 18.817 19.000 -0.013 0.000 0.799 167 A HN 0.379 nan 8.150 nan 0.000 0.458 168 L N -0.888 120.353 121.223 0.030 0.000 2.307 168 L HA 0.080 4.420 4.340 -0.001 0.000 0.211 168 L C 1.065 177.948 176.870 0.023 0.000 1.099 168 L CA 0.222 55.085 54.840 0.038 0.000 0.816 168 L CB -0.083 42.006 42.059 0.049 0.000 0.952 168 L HN 0.293 nan 8.230 nan 0.000 0.455 169 M N 0.436 120.043 119.600 0.011 0.000 3.543 169 M HA -0.002 4.477 4.480 -0.001 0.000 0.181 169 M C 0.895 177.192 176.300 -0.004 0.000 1.448 169 M CA 0.702 56.005 55.300 0.004 0.000 1.587 169 M CB -1.408 31.187 32.600 -0.009 0.000 1.380 169 M HN 0.328 nan 8.290 nan 0.000 0.447 170 T N -4.545 110.025 114.554 0.026 0.000 3.200 170 T HA 0.125 4.475 4.350 -0.001 0.000 0.259 170 T C 0.231 175.005 174.700 0.124 0.000 0.855 170 T CA -0.176 61.969 62.100 0.074 0.000 0.865 170 T CB 0.067 68.969 68.868 0.056 0.000 1.270 170 T HN 0.402 nan 8.240 nan 0.000 0.563 171 N N 2.534 121.276 118.700 0.070 0.000 2.725 171 N HA -0.079 4.661 4.740 -0.001 0.000 0.256 171 N C -2.788 172.758 175.510 0.060 0.000 1.087 171 N CA 0.476 53.555 53.050 0.049 0.000 0.690 171 N CB -1.120 37.394 38.487 0.045 0.000 0.891 171 N HN 0.505 nan 8.380 nan 0.000 0.553 172 P HA 0.113 nan 4.420 nan 0.000 0.276 172 P C -0.191 177.129 177.300 0.034 0.000 1.244 172 P CA -0.298 62.835 63.100 0.055 0.000 0.801 172 P CB 1.104 32.831 31.700 0.045 0.000 1.006 173 K N 0.196 120.639 120.400 0.072 0.000 2.352 173 K HA 0.266 4.585 4.320 -0.001 0.000 0.194 173 K C 0.877 177.511 176.600 0.057 0.000 1.038 173 K CA 0.533 56.877 56.287 0.095 0.000 1.023 173 K CB 0.343 32.986 32.500 0.238 0.000 0.840 173 K HN 0.435 nan 8.250 nan 0.000 0.519 174 M N 1.297 120.906 119.600 0.017 0.000 2.322 174 M HA 0.370 4.849 4.480 -0.001 0.000 0.285 174 M C -2.007 174.277 176.300 -0.028 0.000 1.119 174 M CA -0.519 54.757 55.300 -0.040 0.000 0.953 174 M CB 1.790 34.380 32.600 -0.017 0.000 1.701 174 M HN -0.110 nan 8.290 nan 0.000 0.479 175 I N 4.068 124.656 120.570 0.030 0.000 2.603 175 I HA 0.614 4.783 4.170 -0.001 0.000 0.300 175 I C -0.868 175.338 176.117 0.147 0.000 1.017 175 I CA -1.164 60.218 61.300 0.135 0.000 1.098 175 I CB 2.258 40.451 38.000 0.321 0.000 1.279 175 I HN 0.382 nan 8.210 nan 0.000 0.437 176 V N 5.888 125.820 119.914 0.029 0.000 2.409 176 V HA 0.468 4.588 4.120 -0.001 0.000 0.291 176 V C -0.226 175.818 176.094 -0.084 0.000 1.020 176 V CA -0.443 61.849 62.300 -0.015 0.000 0.848 176 V CB 1.527 33.317 31.823 -0.054 0.000 0.990 176 V HN 0.646 nan 8.190 nan 0.000 0.430 177 M N 3.703 123.259 119.600 -0.073 0.000 2.243 177 M HA 0.462 4.941 4.480 -0.001 0.000 0.324 177 M C -1.137 175.106 176.300 -0.095 0.000 1.031 177 M CA -0.400 54.825 55.300 -0.126 0.000 0.949 177 M CB 1.949 34.439 32.600 -0.184 0.000 1.615 177 M HN 0.621 nan 8.290 nan 0.000 0.430 178 D N 3.759 124.098 120.400 -0.103 0.000 2.472 178 D HA 0.217 4.856 4.640 -0.001 0.000 0.234 178 D C -0.518 175.750 176.300 -0.052 0.000 1.088 178 D CA 0.338 54.299 54.000 -0.066 0.000 0.882 178 D CB 0.438 41.194 40.800 -0.073 0.000 1.037 178 D HN 0.708 nan 8.370 nan 0.000 0.520 179 E N 1.968 122.152 120.200 -0.027 0.000 2.513 179 E HA -0.176 4.173 4.350 -0.001 0.000 0.257 179 E C -1.599 174.989 176.600 -0.020 0.000 1.098 179 E CA 0.298 56.696 56.400 -0.004 0.000 0.752 179 E CB -0.857 28.848 29.700 0.008 0.000 1.324 179 E HN 0.527 nan 8.360 nan 0.000 0.403 180 P HA -0.202 nan 4.420 nan 0.000 0.216 180 P C 1.534 178.818 177.300 -0.027 0.000 1.153 180 P CA 1.959 65.018 63.100 -0.069 0.000 0.858 180 P CB -0.255 31.359 31.700 -0.144 0.000 0.789 181 I N -3.519 117.057 120.570 0.010 0.000 3.226 181 I HA 0.275 4.444 4.170 -0.001 0.000 0.277 181 I C 1.124 177.258 176.117 0.028 0.000 1.243 181 I CA -0.098 61.226 61.300 0.039 0.000 1.459 181 I CB -0.863 37.199 38.000 0.104 0.000 1.093 181 I HN -0.248 nan 8.210 nan 0.000 0.453 182 A N 2.174 125.015 122.820 0.035 0.000 2.524 182 A HA 0.390 4.709 4.320 -0.001 0.000 0.271 182 A C 1.422 179.022 177.584 0.025 0.000 1.097 182 A CA 0.858 52.919 52.037 0.041 0.000 0.791 182 A CB -1.207 17.828 19.000 0.058 0.000 1.028 182 A HN 0.965 nan 8.150 nan 0.000 0.518 183 G N 1.151 109.961 108.800 0.017 0.000 2.376 183 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.208 183 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.208 183 G C 0.755 175.657 174.900 0.004 0.000 1.032 183 G CA 0.198 45.304 45.100 0.010 0.000 0.641 183 G HN 2.225 nan 8.290 nan 0.000 0.503 184 V N 0.787 120.703 119.914 0.005 0.000 3.625 184 V HA 0.676 4.795 4.120 -0.001 0.000 0.302 184 V C 1.048 177.144 176.094 0.003 0.000 1.112 184 V CA 0.415 62.718 62.300 0.006 0.000 1.173 184 V CB 0.636 32.465 31.823 0.010 0.000 1.096 184 V HN 2.067 nan 8.190 nan 0.000 0.486 185 A N 1.947 124.773 122.820 0.010 0.000 2.304 185 A HA 0.647 4.966 4.320 -0.001 0.000 0.271 185 A C -1.178 176.418 177.584 0.019 0.000 1.091 185 A CA -1.212 50.833 52.037 0.013 0.000 0.812 185 A CB 0.131 19.142 19.000 0.020 0.000 1.056 185 A HN 0.815 nan 8.150 nan 0.000 0.489 186 P HA -0.104 nan 4.420 nan 0.000 0.218 186 P C 1.619 179.015 177.300 0.160 0.000 1.148 186 P CA 1.820 64.951 63.100 0.051 0.000 0.822 186 P CB 0.161 31.899 31.700 0.062 0.000 0.784 187 G N 0.008 108.880 108.800 0.121 0.000 2.422 187 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 187 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 187 G C 1.383 176.365 174.900 0.136 0.000 1.146 187 G CA 0.552 45.729 45.100 0.128 0.000 0.769 187 G HN 0.260 nan 8.290 nan 0.000 0.547 188 L N 1.069 122.345 121.223 0.089 0.000 2.179 188 L HA 0.403 4.743 4.340 -0.001 0.000 0.208 188 L C 2.911 179.823 176.870 0.070 0.000 1.096 188 L CA 1.629 56.512 54.840 0.073 0.000 0.779 188 L CB -0.699 41.388 42.059 0.046 0.000 0.922 188 L HN 0.197 nan 8.230 nan 0.000 0.443 189 A N -0.548 122.286 122.820 0.023 0.000 1.873 189 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 189 A C 2.220 179.776 177.584 -0.048 0.000 1.193 189 A CA 2.062 54.064 52.037 -0.058 0.000 0.629 189 A CB -1.142 17.706 19.000 -0.255 0.000 0.826 189 A HN 0.698 nan 8.150 nan 0.000 0.447 190 H N -1.142 117.925 119.070 -0.004 0.000 2.387 190 H HA -0.124 4.431 4.556 -0.001 0.000 0.299 190 H C 1.914 177.307 175.328 0.109 0.000 1.090 190 H CA 1.562 57.637 56.048 0.044 0.000 1.332 190 H CB -0.235 29.569 29.762 0.070 0.000 1.386 190 H HN 0.537 nan 8.280 nan 0.000 0.516 191 D N 1.123 121.631 120.400 0.181 0.000 2.097 191 D HA -0.113 4.527 4.640 -0.001 0.000 0.195 191 D C 2.363 178.705 176.300 0.070 0.000 0.989 191 D CA 0.699 54.747 54.000 0.080 0.000 0.827 191 D CB -0.214 40.633 40.800 0.079 0.000 0.966 191 D HN 0.291 nan 8.370 nan 0.000 0.456 192 I N -0.518 120.111 120.570 0.099 0.000 2.163 192 I HA -0.271 3.899 4.170 -0.001 0.000 0.243 192 I C 2.218 178.321 176.117 -0.023 0.000 1.085 192 I CA 0.832 62.156 61.300 0.041 0.000 1.347 192 I CB -0.386 37.580 38.000 -0.056 0.000 1.044 192 I HN -0.052 nan 8.210 nan 0.000 0.408 193 F N 1.207 121.132 119.950 -0.041 0.000 2.365 193 F HA -0.173 4.353 4.527 -0.001 0.000 0.300 193 F C 2.286 178.200 175.800 0.191 0.000 1.090 193 F CA 1.028 59.036 58.000 0.014 0.000 1.408 193 F CB -0.536 38.333 39.000 -0.218 0.000 1.060 193 F HN 0.119 nan 8.300 nan 0.000 0.534 194 N N -0.099 118.749 118.700 0.247 0.000 2.007 194 N HA -0.212 4.527 4.740 -0.001 0.000 0.197 194 N C 1.819 177.333 175.510 0.005 0.000 1.050 194 N CA 1.695 54.790 53.050 0.075 0.000 0.856 194 N CB -0.947 37.423 38.487 -0.195 0.000 1.050 194 N HN 0.298 nan 8.380 nan 0.000 0.423 195 H N 0.171 119.284 119.070 0.072 0.000 2.460 195 H HA -0.033 4.523 4.556 -0.001 0.000 0.297 195 H C 2.159 177.594 175.328 0.178 0.000 1.103 195 H CA 0.594 56.683 56.048 0.069 0.000 1.292 195 H CB -0.460 29.280 29.762 -0.037 0.000 1.376 195 H HN 0.011 nan 8.280 nan 0.000 0.531 196 V N 1.343 121.348 119.914 0.152 0.000 2.332 196 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 196 V C 2.617 178.942 176.094 0.384 0.000 1.055 196 V CA 1.372 63.694 62.300 0.037 0.000 1.038 196 V CB -0.378 31.304 31.823 -0.235 0.000 0.651 196 V HN 0.325 nan 8.190 nan 0.000 0.450 197 L N -0.962 120.451 121.223 0.316 0.000 2.341 197 L HA -0.003 4.336 4.340 -0.001 0.000 0.214 197 L C 2.303 179.326 176.870 0.256 0.000 1.115 197 L CA 0.902 55.902 54.840 0.266 0.000 0.820 197 L CB -0.498 41.647 42.059 0.144 0.000 0.944 197 L HN 0.389 nan 8.230 nan 0.000 0.452 198 E N 0.243 120.627 120.200 0.307 0.000 2.347 198 E HA -0.100 4.249 4.350 -0.001 0.000 0.196 198 E C 1.904 178.768 176.600 0.439 0.000 1.008 198 E CA 0.730 57.365 56.400 0.392 0.000 0.852 198 E CB 0.291 30.290 29.700 0.497 0.000 0.783 198 E HN 0.471 nan 8.360 nan 0.000 0.505 199 L N -0.192 121.290 121.223 0.431 0.000 2.575 199 L HA 0.076 4.415 4.340 -0.001 0.000 0.228 199 L C 2.206 179.181 176.870 0.175 0.000 1.075 199 L CA 0.154 55.176 54.840 0.302 0.000 0.867 199 L CB 0.163 42.505 42.059 0.473 0.000 1.097 199 L HN -0.129 nan 8.230 nan 0.000 0.485 200 K N 1.230 121.782 120.400 0.253 0.000 2.217 200 K HA -0.048 4.271 4.320 -0.001 0.000 0.202 200 K C 1.598 178.241 176.600 0.072 0.000 1.051 200 K CA 1.214 57.572 56.287 0.119 0.000 0.952 200 K CB 0.129 32.763 32.500 0.223 0.000 0.736 200 K HN 0.268 nan 8.250 nan 0.000 0.453 201 A N 0.729 123.610 122.820 0.102 0.000 2.278 201 A HA 0.061 4.381 4.320 -0.001 0.000 0.212 201 A C 1.082 178.691 177.584 0.042 0.000 1.213 201 A CA 0.253 52.331 52.037 0.069 0.000 0.840 201 A CB 0.054 19.105 19.000 0.085 0.000 0.866 201 A HN 0.218 nan 8.150 nan 0.000 0.489 202 K N -1.484 118.930 120.400 0.023 0.000 2.373 202 K HA 0.292 4.612 4.320 -0.001 0.000 0.200 202 K C 0.763 177.345 176.600 -0.031 0.000 1.054 202 K CA 0.482 56.759 56.287 -0.016 0.000 1.065 202 K CB 0.675 33.141 32.500 -0.056 0.000 0.886 202 K HN 0.556 nan 8.250 nan 0.000 0.546 203 G N 2.078 110.858 108.800 -0.033 0.000 2.135 203 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.183 203 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.183 203 G C -0.128 174.723 174.900 -0.082 0.000 1.004 203 G CA -0.503 44.571 45.100 -0.044 0.000 0.677 203 G HN 0.144 nan 8.290 nan 0.000 0.512 204 I N 1.230 121.707 120.570 -0.154 0.000 2.441 204 I HA 0.458 4.627 4.170 -0.001 0.000 0.295 204 I C 0.206 176.021 176.117 -0.504 0.000 0.994 204 I CA -0.757 60.365 61.300 -0.297 0.000 1.144 204 I CB 2.006 39.796 38.000 -0.349 0.000 1.314 204 I HN 0.004 nan 8.210 nan 0.000 0.445 205 T N 5.564 119.868 114.554 -0.416 0.000 2.795 205 T HA 0.546 4.896 4.350 -0.001 0.000 0.282 205 T C -0.547 173.910 174.700 -0.406 0.000 0.980 205 T CA -0.241 61.665 62.100 -0.323 0.000 1.012 205 T CB 0.562 69.395 68.868 -0.059 0.000 0.936 205 T HN 0.105 nan 8.240 nan 0.000 0.457 206 F N 2.330 122.319 119.950 0.066 0.000 2.458 206 F HA 0.633 5.159 4.527 -0.001 0.000 0.330 206 F C -0.058 175.764 175.800 0.037 0.000 1.082 206 F CA -1.646 56.377 58.000 0.037 0.000 0.995 206 F CB 1.319 40.334 39.000 0.025 0.000 1.170 206 F HN 0.238 nan 8.300 nan 0.000 0.478 207 L N 4.862 126.228 121.223 0.237 0.000 2.433 207 L HA 0.580 4.920 4.340 -0.001 0.000 0.256 207 L C -1.046 175.877 176.870 0.089 0.000 1.063 207 L CA -0.415 54.502 54.840 0.127 0.000 0.922 207 L CB -0.270 41.833 42.059 0.073 0.000 1.238 207 L HN 0.402 nan 8.230 nan 0.000 0.466 208 I N 3.640 124.265 120.570 0.092 0.000 2.783 208 I HA 0.480 4.649 4.170 -0.001 0.000 0.312 208 I C -0.083 176.070 176.117 0.060 0.000 0.988 208 I CA -0.311 61.011 61.300 0.036 0.000 1.182 208 I CB 1.387 39.393 38.000 0.010 0.000 1.368 208 I HN 0.308 nan 8.210 nan 0.000 0.511 209 I N 2.983 123.578 120.570 0.042 0.000 2.548 209 I HA 0.342 4.511 4.170 -0.001 0.000 0.287 209 I C -0.902 175.255 176.117 0.067 0.000 1.103 209 I CA -0.511 60.823 61.300 0.057 0.000 1.049 209 I CB 1.639 39.655 38.000 0.027 0.000 1.232 209 I HN 0.511 nan 8.210 nan 0.000 0.429 210 E N 3.165 123.428 120.200 0.104 0.000 2.359 210 E HA 0.287 4.636 4.350 -0.001 0.000 0.266 210 E C 0.078 176.787 176.600 0.181 0.000 0.920 210 E CA -0.622 55.853 56.400 0.125 0.000 0.788 210 E CB 1.790 31.568 29.700 0.130 0.000 1.279 210 E HN 0.617 nan 8.360 nan 0.000 0.438 211 H N 0.847 119.963 119.070 0.075 0.000 2.276 211 H HA 0.038 4.594 4.556 -0.001 0.000 0.301 211 H C 0.062 175.529 175.328 0.233 0.000 1.073 211 H CA 1.337 57.440 56.048 0.091 0.000 1.311 211 H CB 0.546 30.334 29.762 0.043 0.000 1.379 211 H HN 0.180 nan 8.280 nan 0.000 0.494 212 R N -0.140 120.573 120.500 0.355 0.000 2.912 212 R HA 0.430 4.769 4.340 -0.001 0.000 0.262 212 R C -1.782 174.564 176.300 0.077 0.000 1.057 212 R CA -1.189 55.080 56.100 0.281 0.000 0.981 212 R CB 1.652 32.071 30.300 0.198 0.000 1.201 212 R HN 0.071 nan 8.270 nan 0.000 0.484 213 L N 1.261 122.469 121.223 -0.025 0.000 2.401 213 L HA 0.352 4.691 4.340 -0.001 0.000 0.263 213 L C -0.956 175.848 176.870 -0.110 0.000 1.004 213 L CA 0.184 54.983 54.840 -0.068 0.000 0.881 213 L CB 1.031 43.060 42.059 -0.050 0.000 1.219 213 L HN 0.807 nan 8.230 nan 0.000 0.441 214 D N 2.586 122.912 120.400 -0.123 0.000 3.161 214 D HA 0.135 4.775 4.640 -0.001 0.000 0.287 214 D C 1.667 177.881 176.300 -0.144 0.000 1.343 214 D CA 0.575 54.504 54.000 -0.119 0.000 1.070 214 D CB 0.452 41.193 40.800 -0.098 0.000 1.188 214 D HN 0.367 nan 8.370 nan 0.000 0.409 215 I N 1.600 122.052 120.570 -0.197 0.000 2.113 215 I HA -0.107 4.062 4.170 -0.001 0.000 0.238 215 I C 1.993 177.881 176.117 -0.382 0.000 1.070 215 I CA 1.100 62.239 61.300 -0.267 0.000 1.332 215 I CB -1.483 36.292 38.000 -0.373 0.000 1.044 215 I HN 0.111 nan 8.210 nan 0.000 0.402 216 V N 0.539 120.098 119.914 -0.591 0.000 3.350 216 V HA 0.111 4.230 4.120 -0.001 0.000 0.354 216 V C 1.776 177.614 176.094 -0.427 0.000 1.257 216 V CA 0.048 61.830 62.300 -0.865 0.000 1.323 216 V CB -0.641 30.136 31.823 -1.743 0.000 1.201 216 V HN 0.373 nan 8.190 nan 0.000 0.447 217 L N 0.676 121.788 121.223 -0.185 0.000 2.141 217 L HA -0.022 4.318 4.340 -0.001 0.000 0.209 217 L C 1.955 178.852 176.870 0.045 0.000 1.094 217 L CA 1.859 56.663 54.840 -0.060 0.000 0.763 217 L CB -1.073 40.955 42.059 -0.051 0.000 0.908 217 L HN 0.467 nan 8.230 nan 0.000 0.437 218 N N -0.752 118.028 118.700 0.133 0.000 2.512 218 N HA -0.130 4.609 4.740 -0.001 0.000 0.183 218 N C 1.444 177.067 175.510 0.189 0.000 1.073 218 N CA 0.678 53.821 53.050 0.154 0.000 0.911 218 N CB -0.003 38.565 38.487 0.135 0.000 0.964 218 N HN 0.427 nan 8.380 nan 0.000 0.447 219 Y N 0.881 121.157 120.300 -0.040 0.000 2.230 219 Y HA 0.180 4.730 4.550 -0.001 0.000 0.294 219 Y C 0.895 176.835 175.900 0.067 0.000 1.120 219 Y CA -0.631 57.482 58.100 0.023 0.000 1.129 219 Y CB -0.585 37.873 38.460 -0.004 0.000 1.040 219 Y HN -0.152 nan 8.280 nan 0.000 0.519 220 I N 2.887 123.595 120.570 0.230 0.000 3.214 220 I HA -0.266 3.903 4.170 -0.001 0.000 0.332 220 I C 1.011 177.221 176.117 0.155 0.000 1.225 220 I CA 0.444 61.851 61.300 0.178 0.000 1.453 220 I CB -0.271 37.793 38.000 0.107 0.000 1.321 220 I HN 0.413 nan 8.210 nan 0.000 0.518 221 D N 3.876 124.384 120.400 0.180 0.000 2.355 221 D HA 0.037 4.676 4.640 -0.001 0.000 0.206 221 D C 0.540 176.943 176.300 0.171 0.000 1.010 221 D CA 0.777 54.868 54.000 0.152 0.000 0.875 221 D CB 0.520 41.418 40.800 0.164 0.000 0.966 221 D HN 0.731 nan 8.370 nan 0.000 0.512 222 H N -0.689 118.412 119.070 0.051 0.000 3.129 222 H HA 0.331 4.886 4.556 -0.001 0.000 0.342 222 H C -1.888 173.441 175.328 0.002 0.000 1.092 222 H CA -0.792 55.251 56.048 -0.007 0.000 1.310 222 H CB 1.423 31.176 29.762 -0.015 0.000 1.932 222 H HN -0.112 nan 8.280 nan 0.000 0.507 223 L N 4.657 126.096 121.223 0.359 0.000 2.330 223 L HA 0.539 4.879 4.340 -0.001 0.000 0.271 223 L C -1.913 175.077 176.870 0.200 0.000 1.013 223 L CA -0.495 54.472 54.840 0.212 0.000 0.816 223 L CB 1.362 43.488 42.059 0.110 0.000 1.287 223 L HN 0.624 nan 8.230 nan 0.000 0.435 224 Y N 3.038 123.431 120.300 0.154 0.000 2.330 224 Y HA 0.523 5.073 4.550 -0.001 0.000 0.324 224 Y C -0.667 175.295 175.900 0.104 0.000 1.093 224 Y CA -0.832 57.344 58.100 0.127 0.000 1.103 224 Y CB 1.938 40.432 38.460 0.056 0.000 1.183 224 Y HN 0.343 nan 8.280 nan 0.000 0.433 225 V N 5.318 125.414 119.914 0.302 0.000 2.716 225 V HA 0.559 4.678 4.120 -0.001 0.000 0.304 225 V C -0.042 176.177 176.094 0.208 0.000 1.053 225 V CA -0.606 61.826 62.300 0.221 0.000 0.984 225 V CB 1.747 33.673 31.823 0.171 0.000 1.021 225 V HN 0.723 nan 8.190 nan 0.000 0.467 226 M N 3.659 123.383 119.600 0.206 0.000 2.446 226 M HA 0.572 5.051 4.480 -0.001 0.000 0.294 226 M C -1.764 174.713 176.300 0.295 0.000 1.158 226 M CA -0.314 55.101 55.300 0.192 0.000 0.899 226 M CB 2.688 35.361 32.600 0.120 0.000 1.687 226 M HN 0.599 nan 8.290 nan 0.000 0.455 227 F N 2.995 122.983 119.950 0.062 0.000 2.588 227 F HA 0.399 4.925 4.527 -0.001 0.000 0.318 227 F C -0.460 175.364 175.800 0.040 0.000 1.155 227 F CA -0.822 57.209 58.000 0.053 0.000 0.967 227 F CB 1.128 40.169 39.000 0.069 0.000 1.236 227 F HN 0.763 nan 8.300 nan 0.000 0.455 228 N N 3.676 122.182 118.700 -0.324 0.000 2.716 228 N HA -0.182 4.557 4.740 -0.001 0.000 0.250 228 N C 1.016 176.455 175.510 -0.119 0.000 1.033 228 N CA 1.689 54.569 53.050 -0.283 0.000 0.727 228 N CB -1.286 36.921 38.487 -0.467 0.000 0.950 228 N HN 1.473 nan 8.380 nan 0.000 0.541 229 G N -1.978 106.786 108.800 -0.060 0.000 2.179 229 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.260 229 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.260 229 G C 0.074 174.950 174.900 -0.041 0.000 0.977 229 G CA 0.839 45.901 45.100 -0.063 0.000 0.641 229 G HN 0.584 nan 8.290 nan 0.000 0.533 230 Q N -0.778 119.016 119.800 -0.010 0.000 2.576 230 Q HA 0.751 5.090 4.340 -0.001 0.000 0.249 230 Q C -0.121 175.905 176.000 0.044 0.000 1.041 230 Q CA -1.116 54.694 55.803 0.012 0.000 0.928 230 Q CB 1.343 30.099 28.738 0.030 0.000 1.302 230 Q HN 0.199 nan 8.270 nan 0.000 0.504 231 I N 2.454 123.052 120.570 0.046 0.000 2.339 231 I HA 0.167 4.336 4.170 -0.001 0.000 0.290 231 I C 0.768 176.965 176.117 0.133 0.000 0.994 231 I CA 0.034 61.381 61.300 0.079 0.000 1.191 231 I CB 1.009 39.028 38.000 0.031 0.000 1.343 231 I HN 0.748 nan 8.210 nan 0.000 0.458 232 I N 2.365 123.036 120.570 0.167 0.000 3.645 232 I HA 0.604 4.773 4.170 -0.001 0.000 0.300 232 I C 0.648 176.846 176.117 0.135 0.000 1.260 232 I CA 0.178 61.572 61.300 0.156 0.000 1.365 232 I CB 0.593 38.699 38.000 0.176 0.000 1.077 232 I HN 0.505 nan 8.210 nan 0.000 0.439 233 A N 0.999 123.917 122.820 0.162 0.000 2.597 233 A HA 0.716 5.036 4.320 -0.001 0.000 0.292 233 A C -1.376 176.316 177.584 0.180 0.000 1.057 233 A CA -0.482 51.636 52.037 0.135 0.000 0.674 233 A CB 1.371 20.421 19.000 0.083 0.000 1.278 233 A HN 0.323 nan 8.150 nan 0.000 0.416 234 E N 0.631 120.897 120.200 0.109 0.000 2.321 234 E HA 0.554 4.904 4.350 -0.001 0.000 0.281 234 E C -0.567 176.002 176.600 -0.052 0.000 0.910 234 E CA -0.346 56.079 56.400 0.041 0.000 0.770 234 E CB 1.937 31.630 29.700 -0.012 0.000 1.225 234 E HN 1.314 nan 8.360 nan 0.000 0.417 235 G N 2.116 110.876 108.800 -0.067 0.000 2.537 235 G HA2 0.606 4.565 3.960 -0.001 0.000 0.308 235 G HA3 0.606 4.565 3.960 -0.001 0.000 0.308 235 G C -0.468 174.326 174.900 -0.177 0.000 1.237 235 G CA -0.673 44.372 45.100 -0.093 0.000 0.968 235 G HN 0.504 nan 8.290 nan 0.000 0.481 236 R N -0.328 120.058 120.500 -0.190 0.000 2.522 236 R HA 0.423 4.762 4.340 -0.001 0.000 0.418 236 R C 0.079 176.317 176.300 -0.102 0.000 0.973 236 R CA -0.075 55.884 56.100 -0.234 0.000 1.096 236 R CB 1.376 31.415 30.300 -0.435 0.000 1.449 236 R HN 0.909 nan 8.270 nan 0.000 0.622 237 G N -0.363 108.404 108.800 -0.054 0.000 2.519 237 G HA2 0.027 3.986 3.960 -0.001 0.000 0.292 237 G HA3 0.027 3.986 3.960 -0.001 0.000 0.292 237 G C -0.214 174.677 174.900 -0.015 0.000 1.507 237 G CA -0.646 44.437 45.100 -0.028 0.000 0.806 237 G HN 0.092 nan 8.290 nan 0.000 0.523 238 E N -0.113 120.084 120.200 -0.005 0.000 2.086 238 E HA -0.238 4.111 4.350 -0.001 0.000 0.200 238 E C 1.792 178.385 176.600 -0.012 0.000 1.012 238 E CA 2.093 58.492 56.400 -0.003 0.000 0.812 238 E CB 0.077 29.777 29.700 0.001 0.000 0.743 238 E HN 0.629 nan 8.360 nan 0.000 0.453 239 E N -0.231 119.959 120.200 -0.016 0.000 2.158 239 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 239 E C 1.925 178.511 176.600 -0.023 0.000 0.982 239 E CA 0.727 57.116 56.400 -0.018 0.000 0.823 239 E CB 0.131 29.820 29.700 -0.018 0.000 0.766 239 E HN 0.311 nan 8.360 nan 0.000 0.468 240 E N 0.147 120.330 120.200 -0.028 0.000 2.077 240 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 240 E C 2.062 178.644 176.600 -0.029 0.000 0.989 240 E CA 1.096 57.475 56.400 -0.035 0.000 0.800 240 E CB 0.032 29.699 29.700 -0.055 0.000 0.746 240 E HN 0.353 nan 8.360 nan 0.000 0.452 241 I N 0.863 121.419 120.570 -0.023 0.000 2.277 241 I HA -0.222 3.947 4.170 -0.001 0.000 0.243 241 I C 2.269 178.371 176.117 -0.026 0.000 1.094 241 I CA 0.938 62.229 61.300 -0.016 0.000 1.393 241 I CB -0.105 37.893 38.000 -0.003 0.000 1.078 241 I HN -0.052 nan 8.210 nan 0.000 0.417 242 K N 0.777 121.161 120.400 -0.027 0.000 2.044 242 K HA -0.204 4.115 4.320 -0.001 0.000 0.210 242 K C 1.929 178.506 176.600 -0.038 0.000 1.049 242 K CA 1.825 58.091 56.287 -0.034 0.000 0.927 242 K CB -0.305 32.178 32.500 -0.027 0.000 0.713 242 K HN 0.250 nan 8.250 nan 0.000 0.443 243 N N 0.535 119.217 118.700 -0.031 0.000 2.084 243 N HA -0.129 4.611 4.740 -0.001 0.000 0.190 243 N C 1.722 177.213 175.510 -0.032 0.000 1.030 243 N CA 0.886 53.919 53.050 -0.029 0.000 0.849 243 N CB -0.465 38.008 38.487 -0.022 0.000 1.012 243 N HN -0.070 nan 8.380 nan 0.000 0.423 244 V N 0.833 120.731 119.914 -0.028 0.000 2.913 244 V HA -0.072 4.047 4.120 -0.001 0.000 0.260 244 V C 1.970 178.037 176.094 -0.046 0.000 1.098 244 V CA 0.998 63.285 62.300 -0.023 0.000 1.121 244 V CB -0.303 31.517 31.823 -0.005 0.000 0.714 244 V HN 0.224 nan 8.190 nan 0.000 0.487 245 L N -1.043 120.139 121.223 -0.069 0.000 2.189 245 L HA 0.064 4.404 4.340 -0.001 0.000 0.199 245 L C 1.960 178.752 176.870 -0.130 0.000 1.074 245 L CA 0.821 55.586 54.840 -0.124 0.000 0.783 245 L CB -0.285 41.699 42.059 -0.124 0.000 0.955 245 L HN 0.134 nan 8.230 nan 0.000 0.460 246 S N -0.222 115.424 115.700 -0.091 0.000 2.840 246 S HA -0.009 4.460 4.470 -0.001 0.000 0.235 246 S C 0.173 174.738 174.600 -0.058 0.000 0.968 246 S CA -0.050 58.105 58.200 -0.076 0.000 1.026 246 S CB -0.756 62.409 63.200 -0.058 0.000 0.788 246 S HN 0.232 nan 8.310 nan 0.000 0.487 247 D N 1.764 122.128 120.400 -0.060 0.000 2.295 247 D HA 0.165 4.805 4.640 -0.001 0.000 0.248 247 D C -1.807 174.466 176.300 -0.044 0.000 1.154 247 D CA -2.202 51.774 54.000 -0.041 0.000 0.857 247 D CB 1.497 42.278 40.800 -0.032 0.000 1.117 247 D HN -0.057 nan 8.370 nan 0.000 0.468 248 P HA -0.284 nan 4.420 nan 0.000 0.212 248 P C 1.219 178.498 177.300 -0.034 0.000 1.128 248 P CA 2.557 65.640 63.100 -0.028 0.000 0.961 248 P CB -0.016 31.674 31.700 -0.017 0.000 0.782 249 K N -0.598 119.784 120.400 -0.030 0.000 2.211 249 K HA -0.102 4.218 4.320 -0.001 0.000 0.204 249 K C 1.602 178.158 176.600 -0.074 0.000 1.047 249 K CA 1.741 58.001 56.287 -0.045 0.000 0.935 249 K CB -1.081 31.403 32.500 -0.027 0.000 0.728 249 K HN 0.043 nan 8.250 nan 0.000 0.452 250 V N 1.816 121.695 119.914 -0.058 0.000 2.719 250 V HA -0.129 3.991 4.120 -0.001 0.000 0.252 250 V C 2.175 178.211 176.094 -0.097 0.000 1.065 250 V CA 1.282 63.542 62.300 -0.067 0.000 1.086 250 V CB 0.309 32.092 31.823 -0.066 0.000 0.700 250 V HN 0.408 nan 8.190 nan 0.000 0.467 251 V N -1.967 117.895 119.914 -0.087 0.000 3.649 251 V HA 0.126 4.245 4.120 -0.001 0.000 0.275 251 V C 1.918 178.014 176.094 0.003 0.000 1.281 251 V CA 1.010 63.259 62.300 -0.084 0.000 1.143 251 V CB -0.162 31.610 31.823 -0.084 0.000 0.892 251 V HN 0.579 nan 8.190 nan 0.000 0.441 252 E N 1.943 122.139 120.200 -0.007 0.000 2.060 252 E HA -0.092 4.257 4.350 -0.001 0.000 0.189 252 E C 2.035 178.636 176.600 0.001 0.000 0.974 252 E CA 1.480 57.874 56.400 -0.010 0.000 0.808 252 E CB -0.128 29.546 29.700 -0.043 0.000 0.768 252 E HN 0.807 nan 8.360 nan 0.000 0.453 253 I N -1.526 119.017 120.570 -0.044 0.000 3.241 253 I HA -0.124 4.045 4.170 -0.001 0.000 0.280 253 I C 0.543 176.664 176.117 0.006 0.000 1.320 253 I CA 0.945 62.170 61.300 -0.126 0.000 1.413 253 I CB -0.320 37.371 38.000 -0.515 0.000 1.060 253 I HN 0.082 nan 8.210 nan 0.000 0.500 254 Y N 1.008 121.273 120.300 -0.059 0.000 2.660 254 Y HA 0.485 5.035 4.550 -0.001 0.000 0.254 254 Y C 0.712 176.593 175.900 -0.032 0.000 1.176 254 Y CA -0.616 57.469 58.100 -0.024 0.000 1.195 254 Y CB 0.570 39.005 38.460 -0.041 0.000 1.190 254 Y HN 0.075 nan 8.280 nan 0.000 0.535 255 I N 1.786 122.411 120.570 0.091 0.000 2.224 255 I HA 0.440 4.609 4.170 -0.001 0.000 0.293 255 I C 0.634 176.767 176.117 0.027 0.000 1.155 255 I CA 0.163 61.491 61.300 0.046 0.000 1.297 255 I CB -0.327 37.690 38.000 0.028 0.000 1.487 255 I HN 0.314 nan 8.210 nan 0.000 0.564 256 G N 0.000 108.813 108.800 0.022 0.000 5.446 256 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 256 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 256 G CA 0.000 45.106 45.100 0.010 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925