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 1pb9_1_A DATA FIRST_RESID 4 DATA SEQUENCE TRLKIVTIHQ EPFVYVKPTM SDGTcKEEFT VNGDPVKKVI cTGPNXXXXX DATA SEQUENCE XXXHTVPQcc YGFCIDLLIK LARTMNFTYE VHLVADGKFG TQERVNNSNK DATA SEQUENCE KEWNGMMGEL LSGQADMIVA PLTINTERAQ YIEFSKPFKY QGLTILVKKG DATA SEQUENCE TRITGINDPR LRNPSDKFIY ATVKQSSVDI YFRRQVELST MYRHMEKHNY DATA SEQUENCE ESAAEAIQAV RDNKLHAFIW DSAVLEFEAS QKcDLVTTGE LFFRSGFGIG DATA SEQUENCE MRKDSPWKQN VSLSILKSHE NGFMEDLDKT WVRYQEcDS 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 0.000 174.755 174.700 0.092 0.000 1.109 4 T CA 0.000 62.147 62.100 0.078 0.000 1.349 4 T CB 0.000 68.912 68.868 0.074 0.000 0.612 5 R N 1.298 121.839 120.500 0.067 0.000 2.489 5 R HA 0.712 5.051 4.340 -0.001 0.000 0.287 5 R C 0.162 176.495 176.300 0.056 0.000 1.053 5 R CA -0.240 55.901 56.100 0.068 0.000 1.036 5 R CB -0.871 29.451 30.300 0.036 0.000 0.966 5 R HN 0.374 nan 8.270 nan 0.000 0.432 6 L N 1.703 122.936 121.223 0.017 0.000 2.426 6 L HA 0.408 4.748 4.340 -0.001 0.000 0.271 6 L C 1.335 178.196 176.870 -0.015 0.000 1.169 6 L CA 0.449 55.220 54.840 -0.114 0.000 0.836 6 L CB 0.941 42.691 42.059 -0.515 0.000 1.112 6 L HN 0.856 nan 8.230 nan 0.000 0.465 7 K N 4.717 125.112 120.400 -0.009 0.000 2.263 7 K HA 0.482 4.801 4.320 -0.001 0.000 0.282 7 K C -0.503 176.111 176.600 0.024 0.000 1.089 7 K CA -0.390 55.940 56.287 0.071 0.000 0.907 7 K CB -0.283 32.279 32.500 0.103 0.000 1.148 7 K HN 0.442 nan 8.250 nan 0.000 0.470 8 I N 2.623 123.207 120.570 0.023 0.000 2.365 8 I HA 0.343 4.512 4.170 -0.001 0.000 0.291 8 I C 0.284 176.284 176.117 -0.194 0.000 1.004 8 I CA -1.215 60.031 61.300 -0.091 0.000 1.311 8 I CB 1.194 39.133 38.000 -0.101 0.000 1.401 8 I HN 0.357 nan 8.210 nan 0.000 0.491 9 V N 6.518 126.264 119.914 -0.281 0.000 2.581 9 V HA 0.716 4.835 4.120 -0.001 0.000 0.303 9 V C -0.114 175.802 176.094 -0.297 0.000 1.041 9 V CA 0.123 62.122 62.300 -0.502 0.000 0.907 9 V CB 2.135 33.692 31.823 -0.444 0.000 0.994 9 V HN 1.004 nan 8.190 nan 0.000 0.442 10 T N 5.547 119.928 114.554 -0.289 0.000 2.654 10 T HA 0.669 5.018 4.350 -0.001 0.000 0.289 10 T C -1.459 173.123 174.700 -0.196 0.000 1.062 10 T CA -0.348 61.635 62.100 -0.195 0.000 1.041 10 T CB 1.486 70.266 68.868 -0.146 0.000 1.417 10 T HN 0.801 nan 8.240 nan 0.000 0.510 11 I N 0.654 121.118 120.570 -0.176 0.000 2.913 11 I HA 0.450 4.619 4.170 -0.001 0.000 0.302 11 I C -1.339 174.733 176.117 -0.075 0.000 1.246 11 I CA -0.956 60.231 61.300 -0.188 0.000 1.010 11 I CB 2.055 39.790 38.000 -0.442 0.000 1.259 11 I HN 0.876 nan 8.210 nan 0.000 0.434 12 H N 5.446 124.439 119.070 -0.130 0.000 2.975 12 H HA 0.398 4.953 4.556 -0.001 0.000 0.303 12 H C -0.973 174.332 175.328 -0.039 0.000 1.023 12 H CA 0.698 56.691 56.048 -0.091 0.000 1.473 12 H CB 0.590 30.311 29.762 -0.068 0.000 1.498 12 H HN 0.514 nan 8.280 nan 0.000 0.549 13 Q N 3.773 123.421 119.800 -0.253 0.000 3.429 13 Q HA 0.157 4.496 4.340 -0.001 0.000 0.190 13 Q C -1.322 174.577 176.000 -0.169 0.000 0.807 13 Q CA -0.341 55.364 55.803 -0.162 0.000 0.854 13 Q CB 0.432 29.256 28.738 0.143 0.000 1.481 13 Q HN 0.833 nan 8.270 nan 0.000 0.463 14 E N 3.740 123.713 120.200 -0.378 0.000 2.392 14 E HA 0.096 4.446 4.350 -0.001 0.000 0.264 14 E C -1.697 174.741 176.600 -0.271 0.000 1.024 14 E CA -1.401 54.667 56.400 -0.553 0.000 0.903 14 E CB 0.799 30.160 29.700 -0.565 0.000 0.963 14 E HN 0.383 nan 8.360 nan 0.000 0.432 15 P HA 0.024 nan 4.420 nan 0.000 0.261 15 P C 0.148 177.053 177.300 -0.658 0.000 1.352 15 P CA 0.377 62.988 63.100 -0.815 0.000 0.891 15 P CB 0.166 31.078 31.700 -1.314 0.000 1.383 16 F N 0.086 119.862 119.950 -0.291 0.000 2.234 16 F HA 0.021 4.547 4.527 -0.001 0.000 0.296 16 F C 1.229 176.888 175.800 -0.235 0.000 1.089 16 F CA 0.908 58.785 58.000 -0.206 0.000 1.343 16 F CB -0.005 38.897 39.000 -0.164 0.000 1.040 16 F HN -0.306 nan 8.300 nan 0.000 0.498 17 V N -0.267 119.579 119.914 -0.113 0.000 2.532 17 V HA 0.244 4.364 4.120 -0.001 0.000 0.294 17 V C -1.321 174.663 176.094 -0.182 0.000 1.036 17 V CA -1.121 61.102 62.300 -0.129 0.000 0.876 17 V CB 0.997 32.789 31.823 -0.053 0.000 1.012 17 V HN -0.081 nan 8.190 nan 0.000 0.432 18 Y N 3.027 123.106 120.300 -0.369 0.000 2.352 18 Y HA 0.703 5.253 4.550 -0.001 0.000 0.326 18 Y C 0.215 175.876 175.900 -0.399 0.000 1.166 18 Y CA -0.700 57.151 58.100 -0.415 0.000 1.182 18 Y CB 2.005 39.833 38.460 -1.054 0.000 1.216 18 Y HN 0.374 nan 8.280 nan 0.000 0.474 19 V N 4.513 124.350 119.914 -0.129 0.000 2.482 19 V HA 0.468 4.588 4.120 -0.001 0.000 0.295 19 V C -0.576 175.462 176.094 -0.093 0.000 1.026 19 V CA -1.102 61.106 62.300 -0.154 0.000 0.856 19 V CB 1.372 33.044 31.823 -0.252 0.000 1.001 19 V HN 0.614 nan 8.190 nan 0.000 0.424 20 K N 4.281 124.695 120.400 0.023 0.000 2.443 20 K HA 0.656 4.976 4.320 -0.001 0.000 0.251 20 K C -2.991 173.646 176.600 0.061 0.000 0.972 20 K CA -2.229 54.104 56.287 0.077 0.000 0.833 20 K CB 2.675 35.295 32.500 0.199 0.000 1.317 20 K HN 0.248 nan 8.250 nan 0.000 0.441 21 P HA 0.073 nan 4.420 nan 0.000 0.274 21 P C -0.212 177.115 177.300 0.045 0.000 1.231 21 P CA -0.161 62.961 63.100 0.036 0.000 0.790 21 P CB 0.345 32.062 31.700 0.028 0.000 0.951 22 T N -0.242 114.333 114.554 0.034 0.000 2.828 22 T HA 0.373 4.722 4.350 -0.001 0.000 0.290 22 T C 0.723 175.437 174.700 0.023 0.000 1.019 22 T CA -0.618 61.500 62.100 0.030 0.000 1.031 22 T CB 0.129 69.011 68.868 0.023 0.000 1.001 22 T HN 0.174 nan 8.240 nan 0.000 0.531 23 M N 1.423 121.034 119.600 0.017 0.000 2.103 23 M HA 0.156 4.635 4.480 -0.001 0.000 0.291 23 M C 2.178 178.484 176.300 0.009 0.000 1.216 23 M CA -0.237 55.071 55.300 0.013 0.000 1.132 23 M CB 0.580 33.185 32.600 0.008 0.000 1.396 23 M HN 1.007 nan 8.290 nan 0.000 0.479 24 S N -0.141 115.564 115.700 0.007 0.000 2.419 24 S HA -0.176 4.293 4.470 -0.001 0.000 0.235 24 S C 0.963 175.564 174.600 0.002 0.000 1.019 24 S CA 1.608 59.810 58.200 0.004 0.000 0.982 24 S CB -0.667 62.535 63.200 0.003 0.000 0.789 24 S HN 0.837 nan 8.310 nan 0.000 0.490 25 D N 0.173 120.574 120.400 0.003 0.000 2.340 25 D HA 0.285 4.925 4.640 -0.001 0.000 0.220 25 D C 1.401 177.702 176.300 0.001 0.000 1.039 25 D CA 0.560 54.561 54.000 0.001 0.000 0.866 25 D CB -0.527 40.273 40.800 0.001 0.000 0.913 25 D HN 0.573 nan 8.370 nan 0.000 0.523 26 G N -0.125 108.677 108.800 0.003 0.000 2.195 26 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.246 26 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.246 26 G C 0.582 175.486 174.900 0.007 0.000 0.984 26 G CA 0.591 45.694 45.100 0.005 0.000 0.633 26 G HN 0.801 nan 8.290 nan 0.000 0.525 27 T N -1.984 112.573 114.554 0.004 0.000 2.849 27 T HA 0.605 4.955 4.350 -0.001 0.000 0.276 27 T C 0.439 175.142 174.700 0.005 0.000 0.971 27 T CA -0.052 62.049 62.100 0.002 0.000 0.949 27 T CB 1.944 70.809 68.868 -0.005 0.000 1.093 27 T HN 0.665 nan 8.240 nan 0.000 0.545 28 c N 1.533 120.132 118.600 -0.001 0.000 2.355 28 c HA 0.839 5.408 4.570 -0.001 0.000 0.332 28 c C 1.019 175.088 174.090 -0.035 0.000 1.255 28 c CA -0.916 55.411 56.329 -0.003 0.000 1.792 28 c CB -0.037 42.478 42.510 0.008 0.000 2.300 28 c HN 1.240 nan 8.230 nan 0.000 0.515 29 K N 2.091 122.470 120.400 -0.035 0.000 2.511 29 K HA 0.039 4.359 4.320 -0.001 0.000 0.280 29 K C 0.073 176.599 176.600 -0.124 0.000 1.008 29 K CA 0.582 56.835 56.287 -0.057 0.000 1.050 29 K CB -0.033 32.444 32.500 -0.039 0.000 0.889 29 K HN 0.854 nan 8.250 nan 0.000 0.484 30 E N 2.043 122.170 120.200 -0.123 0.000 2.217 30 E HA 0.141 4.490 4.350 -0.001 0.000 0.279 30 E C -0.516 175.896 176.600 -0.313 0.000 1.068 30 E CA 0.051 56.312 56.400 -0.232 0.000 0.882 30 E CB 0.422 30.035 29.700 -0.146 0.000 1.039 30 E HN 0.696 nan 8.360 nan 0.000 0.418 31 E N 2.011 121.896 120.200 -0.524 0.000 2.378 31 E HA 0.527 4.877 4.350 -0.001 0.000 0.265 31 E C -1.025 175.075 176.600 -0.832 0.000 0.932 31 E CA -0.839 55.285 56.400 -0.461 0.000 0.795 31 E CB 1.506 31.016 29.700 -0.316 0.000 1.296 31 E HN 0.202 nan 8.360 nan 0.000 0.438 32 F N 0.156 120.018 119.950 -0.146 0.000 2.576 32 F HA 0.282 4.809 4.527 -0.001 0.000 0.313 32 F C 0.827 176.499 175.800 -0.213 0.000 1.078 32 F CA -0.866 57.041 58.000 -0.155 0.000 0.921 32 F CB 1.759 40.690 39.000 -0.115 0.000 1.232 32 F HN 0.372 nan 8.300 nan 0.000 0.459 33 T N -1.814 112.676 114.554 -0.107 0.000 2.698 33 T HA 0.125 4.475 4.350 -0.001 0.000 0.295 33 T C 1.076 175.646 174.700 -0.216 0.000 1.007 33 T CA -0.339 61.579 62.100 -0.304 0.000 0.980 33 T CB 0.917 69.539 68.868 -0.410 0.000 1.036 33 T HN 0.540 nan 8.240 nan 0.000 0.526 34 V N 1.194 120.913 119.914 -0.323 0.000 2.913 34 V HA -0.084 4.035 4.120 -0.001 0.000 0.260 34 V C 1.753 177.772 176.094 -0.125 0.000 1.098 34 V CA 1.665 63.849 62.300 -0.194 0.000 1.121 34 V CB -1.111 30.582 31.823 -0.218 0.000 0.714 34 V HN 0.761 nan 8.190 nan 0.000 0.487 35 N N 0.186 118.799 118.700 -0.146 0.000 2.373 35 N HA 0.135 4.875 4.740 -0.001 0.000 0.181 35 N C 1.481 176.954 175.510 -0.062 0.000 1.082 35 N CA 1.010 54.003 53.050 -0.095 0.000 0.885 35 N CB 0.898 39.322 38.487 -0.105 0.000 0.977 35 N HN 0.633 nan 8.380 nan 0.000 0.462 36 G N 0.851 109.625 108.800 -0.044 0.000 2.176 36 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.232 36 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.232 36 G C -0.442 174.520 174.900 0.103 0.000 0.986 36 G CA -0.235 44.857 45.100 -0.013 0.000 0.643 36 G HN 0.244 nan 8.290 nan 0.000 0.522 37 D N 1.457 121.901 120.400 0.072 0.000 2.313 37 D HA 0.445 5.084 4.640 -0.001 0.000 0.247 37 D C -2.386 173.980 176.300 0.109 0.000 1.094 37 D CA -1.136 52.920 54.000 0.093 0.000 0.925 37 D CB 1.117 41.914 40.800 -0.005 0.000 1.188 37 D HN 0.059 nan 8.370 nan 0.000 0.430 38 P HA 0.006 nan 4.420 nan 0.000 0.268 38 P C -0.274 176.896 177.300 -0.218 0.000 1.204 38 P CA -0.217 62.726 63.100 -0.262 0.000 0.768 38 P CB 0.621 32.205 31.700 -0.194 0.000 0.842 39 V N 4.977 124.699 119.914 -0.319 0.000 2.508 39 V HA 0.025 4.144 4.120 -0.001 0.000 0.281 39 V C 0.833 176.862 176.094 -0.109 0.000 1.041 39 V CA 0.075 62.267 62.300 -0.179 0.000 1.016 39 V CB -0.101 31.549 31.823 -0.287 0.000 0.984 39 V HN 0.452 nan 8.190 nan 0.000 0.478 40 K N 5.508 125.925 120.400 0.029 0.000 2.349 40 K HA 0.373 4.693 4.320 -0.001 0.000 0.288 40 K C -0.385 176.259 176.600 0.073 0.000 1.058 40 K CA -0.139 56.172 56.287 0.041 0.000 0.953 40 K CB 0.655 33.203 32.500 0.080 0.000 0.997 40 K HN 0.552 nan 8.250 nan 0.000 0.477 41 K N 1.979 122.405 120.400 0.042 0.000 2.324 41 K HA 0.389 4.709 4.320 -0.001 0.000 0.253 41 K C -0.673 175.983 176.600 0.092 0.000 0.932 41 K CA -0.907 55.434 56.287 0.091 0.000 0.799 41 K CB 2.063 34.588 32.500 0.042 0.000 1.154 41 K HN 0.391 nan 8.250 nan 0.000 0.425 42 V N -0.331 119.656 119.914 0.121 0.000 2.864 42 V HA 0.548 4.667 4.120 -0.001 0.000 0.314 42 V C -0.259 175.898 176.094 0.105 0.000 1.073 42 V CA -1.170 61.203 62.300 0.122 0.000 0.956 42 V CB 1.542 33.469 31.823 0.173 0.000 1.023 42 V HN 0.530 nan 8.190 nan 0.000 0.435 43 I N 3.217 123.841 120.570 0.090 0.000 2.441 43 I HA 0.408 4.577 4.170 -0.001 0.000 0.287 43 I C 0.328 176.495 176.117 0.083 0.000 1.049 43 I CA 0.132 61.476 61.300 0.072 0.000 1.381 43 I CB 0.687 38.717 38.000 0.050 0.000 1.409 43 I HN 1.078 nan 8.210 nan 0.000 0.523 44 c N 3.300 121.942 118.600 0.070 0.000 2.381 44 c HA 0.695 5.264 4.570 -0.001 0.000 0.328 44 c C 0.505 174.634 174.090 0.065 0.000 1.190 44 c CA -0.794 55.577 56.329 0.070 0.000 1.369 44 c CB 0.162 42.697 42.510 0.043 0.000 2.029 44 c HN 0.863 nan 8.230 nan 0.000 0.448 45 T N 1.117 115.724 114.554 0.088 0.000 2.889 45 T HA 0.815 5.164 4.350 -0.001 0.000 0.291 45 T C 0.350 175.104 174.700 0.091 0.000 0.995 45 T CA 0.498 62.643 62.100 0.076 0.000 1.092 45 T CB 1.324 70.231 68.868 0.065 0.000 0.954 45 T HN 2.231 nan 8.240 nan 0.000 0.506 46 G N 1.956 110.794 108.800 0.063 0.000 2.322 46 G HA2 0.514 4.473 3.960 -0.001 0.000 0.295 46 G HA3 0.514 4.473 3.960 -0.001 0.000 0.295 46 G C -3.418 171.508 174.900 0.043 0.000 1.369 46 G CA -1.145 43.993 45.100 0.063 0.000 0.821 46 G HN 0.663 nan 8.290 nan 0.000 0.536 47 P HA 0.305 nan 4.420 nan 0.000 0.268 47 P C 0.600 177.915 177.300 0.024 0.000 1.205 47 P CA 0.483 63.602 63.100 0.031 0.000 0.771 47 P CB 0.297 32.008 31.700 0.019 0.000 0.858 58 T N 3.310 117.941 114.554 0.128 0.000 2.767 58 T HA 0.546 4.895 4.350 -0.001 0.000 0.288 58 T C 0.434 175.172 174.700 0.063 0.000 0.963 58 T CA -0.570 61.573 62.100 0.073 0.000 1.019 58 T CB 0.653 69.548 68.868 0.045 0.000 0.923 58 T HN 0.437 nan 8.240 nan 0.000 0.468 59 V N 1.994 121.936 119.914 0.048 0.000 3.188 59 V HA 0.773 4.892 4.120 -0.001 0.000 0.305 59 V C -3.208 172.904 176.094 0.029 0.000 1.232 59 V CA -3.250 59.068 62.300 0.031 0.000 1.043 59 V CB 1.819 33.654 31.823 0.021 0.000 1.068 59 V HN 0.440 nan 8.190 nan 0.000 0.439 60 P HA 0.461 nan 4.420 nan 0.000 0.276 60 P C -0.935 176.382 177.300 0.029 0.000 1.230 60 P CA 0.169 63.286 63.100 0.029 0.000 0.776 60 P CB 0.480 32.194 31.700 0.023 0.000 0.888 61 Q N 0.907 120.728 119.800 0.035 0.000 2.587 61 Q HA 0.574 4.914 4.340 -0.001 0.000 0.293 61 Q C -1.119 174.913 176.000 0.053 0.000 1.083 61 Q CA -0.808 55.016 55.803 0.035 0.000 0.792 61 Q CB 1.769 30.518 28.738 0.019 0.000 1.484 61 Q HN 0.357 nan 8.270 nan 0.000 0.446 62 c N 0.867 119.511 118.600 0.073 0.000 2.295 62 c HA 0.632 5.201 4.570 -0.001 0.000 0.331 62 c C -0.170 174.003 174.090 0.139 0.000 1.280 62 c CA -0.593 55.809 56.329 0.123 0.000 1.746 62 c CB -0.255 42.351 42.510 0.159 0.000 2.328 62 c HN 0.654 nan 8.230 nan 0.000 0.521 63 c N 3.500 122.182 118.600 0.137 0.000 2.456 63 c HA 0.929 5.499 4.570 -0.001 0.000 0.325 63 c C -0.605 173.585 174.090 0.166 0.000 1.217 63 c CA -0.356 56.010 56.329 0.061 0.000 1.687 63 c CB 0.405 42.926 42.510 0.018 0.000 2.270 63 c HN 0.943 nan 8.230 nan 0.000 0.499 64 Y N 0.382 120.696 120.300 0.024 0.000 2.713 64 Y HA 0.889 5.438 4.550 -0.001 0.000 0.335 64 Y C -0.150 175.617 175.900 -0.222 0.000 1.222 64 Y CA -0.188 57.876 58.100 -0.061 0.000 1.061 64 Y CB 0.768 39.230 38.460 0.003 0.000 1.314 64 Y HN 1.317 nan 8.280 nan 0.000 0.453 65 G N 0.111 108.579 108.800 -0.553 0.000 2.347 65 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.341 65 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.341 65 G C -0.455 173.637 174.900 -1.347 0.000 1.287 65 G CA -0.371 43.871 45.100 -1.431 0.000 0.984 65 G HN 1.246 nan 8.290 nan 0.000 0.526 66 F N 0.181 119.267 119.950 -1.440 0.000 2.063 66 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 66 F C 2.879 178.497 175.800 -0.302 0.000 1.109 66 F CA 3.122 60.697 58.000 -0.708 0.000 1.212 66 F CB -0.263 38.505 39.000 -0.386 0.000 0.973 66 F HN 0.473 nan 8.300 nan 0.000 0.480 67 C N 0.243 119.656 119.300 0.189 0.000 2.446 67 C HA -0.100 4.360 4.460 -0.001 0.000 0.279 67 C C 2.657 177.586 174.990 -0.102 0.000 1.366 67 C CA 0.212 59.263 59.018 0.055 0.000 1.763 67 C CB -1.154 26.615 27.740 0.049 0.000 1.929 67 C HN 0.490 nan 8.230 nan 0.000 0.509 68 I N 1.119 121.609 120.570 -0.134 0.000 2.286 68 I HA -0.093 4.077 4.170 -0.001 0.000 0.245 68 I C 2.086 178.149 176.117 -0.089 0.000 1.104 68 I CA 1.644 62.876 61.300 -0.113 0.000 1.397 68 I CB -1.448 36.510 38.000 -0.070 0.000 1.072 68 I HN 0.281 nan 8.210 nan 0.000 0.417 69 D N 0.776 121.125 120.400 -0.084 0.000 2.144 69 D HA -0.169 4.471 4.640 -0.001 0.000 0.199 69 D C 2.154 178.467 176.300 0.021 0.000 0.984 69 D CA 0.884 54.891 54.000 0.012 0.000 0.834 69 D CB -0.204 40.624 40.800 0.045 0.000 0.955 69 D HN 0.151 nan 8.370 nan 0.000 0.465 70 L N 0.461 121.639 121.223 -0.076 0.000 2.056 70 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 70 L C 2.063 178.861 176.870 -0.120 0.000 1.078 70 L CA 1.213 56.013 54.840 -0.066 0.000 0.749 70 L CB -0.715 41.220 42.059 -0.207 0.000 0.901 70 L HN 0.038 nan 8.230 nan 0.000 0.433 71 L N -0.342 120.779 121.223 -0.169 0.000 2.012 71 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 71 L C 2.353 179.058 176.870 -0.275 0.000 1.073 71 L CA 1.979 56.676 54.840 -0.239 0.000 0.748 71 L CB -0.661 41.203 42.059 -0.325 0.000 0.891 71 L HN 0.309 nan 8.230 nan 0.000 0.431 72 I N -0.038 120.417 120.570 -0.191 0.000 2.264 72 I HA -0.319 3.850 4.170 -0.001 0.000 0.248 72 I C 2.884 178.907 176.117 -0.156 0.000 1.111 72 I CA 1.711 62.936 61.300 -0.124 0.000 1.382 72 I CB -0.812 37.178 38.000 -0.017 0.000 1.060 72 I HN 0.398 nan 8.210 nan 0.000 0.418 73 K N 1.123 121.431 120.400 -0.153 0.000 2.057 73 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 73 K C 1.873 178.314 176.600 -0.266 0.000 1.050 73 K CA 1.319 57.453 56.287 -0.255 0.000 0.935 73 K CB -1.227 31.030 32.500 -0.405 0.000 0.715 73 K HN 0.314 nan 8.250 nan 0.000 0.439 74 L N -0.027 121.058 121.223 -0.230 0.000 2.017 74 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 74 L C 3.158 179.763 176.870 -0.442 0.000 1.073 74 L CA 1.238 55.962 54.840 -0.194 0.000 0.745 74 L CB -0.515 41.518 42.059 -0.044 0.000 0.894 74 L HN 0.469 nan 8.230 nan 0.000 0.432 75 A N 0.362 122.734 122.820 -0.747 0.000 1.940 75 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 75 A C 2.669 179.853 177.584 -0.667 0.000 1.176 75 A CA 2.304 53.535 52.037 -1.344 0.000 0.631 75 A CB -0.781 17.783 19.000 -0.727 0.000 0.814 75 A HN 0.411 nan 8.150 nan 0.000 0.446 76 R N -1.071 119.211 120.500 -0.365 0.000 2.062 76 R HA -0.056 4.284 4.340 -0.001 0.000 0.229 76 R C 2.318 178.505 176.300 -0.188 0.000 1.128 76 R CA 2.245 58.212 56.100 -0.222 0.000 0.960 76 R CB -2.088 28.112 30.300 -0.166 0.000 0.855 76 R HN 0.535 nan 8.270 nan 0.000 0.432 77 T N 0.979 115.418 114.554 -0.193 0.000 2.746 77 T HA -0.065 4.285 4.350 -0.001 0.000 0.267 77 T C 1.912 176.572 174.700 -0.067 0.000 1.039 77 T CA 1.781 63.807 62.100 -0.123 0.000 1.142 77 T CB -0.189 68.606 68.868 -0.123 0.000 0.866 77 T HN 0.426 nan 8.240 nan 0.000 0.444 78 M N 0.708 120.263 119.600 -0.074 0.000 2.495 78 M HA 0.221 4.701 4.480 -0.001 0.000 0.237 78 M C 0.502 176.854 176.300 0.087 0.000 1.131 78 M CA -0.025 55.320 55.300 0.075 0.000 1.032 78 M CB -0.238 32.526 32.600 0.274 0.000 1.513 78 M HN 0.270 nan 8.290 nan 0.000 0.488 79 N N 1.824 120.489 118.700 -0.059 0.000 2.714 79 N HA -0.197 4.543 4.740 -0.001 0.000 0.253 79 N C -1.331 174.231 175.510 0.087 0.000 1.024 79 N CA -0.049 52.988 53.050 -0.021 0.000 0.726 79 N CB -0.546 37.961 38.487 0.032 0.000 0.908 79 N HN 0.395 nan 8.380 nan 0.000 0.542 80 F N -0.725 119.251 119.950 0.043 0.000 2.577 80 F HA 0.726 5.252 4.527 -0.001 0.000 0.318 80 F C 0.220 176.061 175.800 0.067 0.000 1.065 80 F CA -0.620 57.409 58.000 0.049 0.000 0.929 80 F CB 0.802 39.810 39.000 0.013 0.000 1.237 80 F HN -0.021 nan 8.300 nan 0.000 0.468 81 T N 0.111 114.882 114.554 0.362 0.000 2.927 81 T HA 0.776 5.126 4.350 -0.001 0.000 0.281 81 T C -1.100 173.788 174.700 0.313 0.000 0.998 81 T CA -0.383 61.816 62.100 0.165 0.000 1.019 81 T CB 1.700 70.578 68.868 0.017 0.000 1.061 81 T HN 1.090 nan 8.240 nan 0.000 0.518 82 Y N -1.850 118.536 120.300 0.143 0.000 2.725 82 Y HA 0.718 5.267 4.550 -0.001 0.000 0.333 82 Y C -1.452 174.482 175.900 0.057 0.000 1.242 82 Y CA -1.400 56.762 58.100 0.104 0.000 1.059 82 Y CB 1.121 39.682 38.460 0.168 0.000 1.306 82 Y HN 0.955 nan 8.280 nan 0.000 0.454 83 E N 0.888 121.243 120.200 0.260 0.000 2.278 83 E HA 0.651 5.001 4.350 -0.001 0.000 0.272 83 E C -2.017 174.731 176.600 0.248 0.000 0.890 83 E CA -1.143 55.368 56.400 0.185 0.000 0.770 83 E CB 2.652 32.406 29.700 0.090 0.000 1.212 83 E HN 0.522 nan 8.360 nan 0.000 0.415 84 V N 3.779 123.833 119.914 0.234 0.000 2.472 84 V HA 0.432 4.552 4.120 -0.001 0.000 0.290 84 V C -0.019 176.165 176.094 0.151 0.000 1.037 84 V CA -0.460 61.927 62.300 0.146 0.000 0.908 84 V CB 1.078 32.963 31.823 0.103 0.000 0.985 84 V HN 0.824 nan 8.190 nan 0.000 0.454 85 H N 3.540 122.621 119.070 0.020 0.000 2.961 85 H HA 0.606 5.161 4.556 -0.001 0.000 0.371 85 H C -1.691 173.631 175.328 -0.010 0.000 1.190 85 H CA -1.181 54.872 56.048 0.008 0.000 1.138 85 H CB 1.669 31.436 29.762 0.008 0.000 1.816 85 H HN 0.466 nan 8.280 nan 0.000 0.551 86 L N 2.384 123.625 121.223 0.030 0.000 2.326 86 L HA 0.158 4.497 4.340 -0.001 0.000 0.278 86 L C 0.985 177.867 176.870 0.019 0.000 1.092 86 L CA -1.094 53.722 54.840 -0.041 0.000 0.810 86 L CB 1.568 43.626 42.059 -0.003 0.000 1.153 86 L HN 0.413 nan 8.230 nan 0.000 0.439 87 V N 4.346 124.217 119.914 -0.072 0.000 2.625 87 V HA -0.111 4.008 4.120 -0.001 0.000 0.305 87 V C 1.436 177.555 176.094 0.041 0.000 1.055 87 V CA 0.809 63.103 62.300 -0.011 0.000 1.209 87 V CB 0.935 32.711 31.823 -0.078 0.000 0.877 87 V HN 1.031 nan 8.190 nan 0.000 0.489 88 A N 5.038 127.909 122.820 0.085 0.000 1.908 88 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 88 A C 1.647 179.249 177.584 0.030 0.000 1.181 88 A CA 1.874 53.945 52.037 0.057 0.000 0.627 88 A CB -0.484 18.547 19.000 0.051 0.000 0.818 88 A HN 1.135 nan 8.150 nan 0.000 0.445 89 D N -2.267 118.150 120.400 0.029 0.000 2.339 89 D HA 0.271 4.910 4.640 -0.001 0.000 0.217 89 D C 1.150 177.460 176.300 0.017 0.000 1.050 89 D CA 0.830 54.844 54.000 0.023 0.000 0.856 89 D CB -0.741 40.079 40.800 0.034 0.000 0.922 89 D HN 0.812 nan 8.370 nan 0.000 0.518 90 G N 0.228 109.027 108.800 -0.001 0.000 2.166 90 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 90 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 90 G C 0.131 175.007 174.900 -0.039 0.000 0.986 90 G CA 0.452 45.538 45.100 -0.024 0.000 0.683 90 G HN 0.387 nan 8.290 nan 0.000 0.527 91 K N -1.167 119.224 120.400 -0.015 0.000 2.238 91 K HA 0.696 5.016 4.320 -0.001 0.000 0.239 91 K C 0.791 177.391 176.600 -0.001 0.000 0.987 91 K CA -1.178 55.139 56.287 0.051 0.000 0.857 91 K CB 0.809 33.389 32.500 0.133 0.000 1.154 91 K HN -0.037 nan 8.250 nan 0.000 0.439 92 F N 0.527 120.573 119.950 0.161 0.000 2.118 92 F HA 0.110 4.636 4.527 -0.001 0.000 0.293 92 F C 1.196 177.098 175.800 0.170 0.000 1.102 92 F CA 1.401 59.491 58.000 0.151 0.000 1.247 92 F CB 0.279 39.391 39.000 0.186 0.000 1.017 92 F HN 0.759 nan 8.300 nan 0.000 0.475 93 G N -0.017 109.033 108.800 0.418 0.000 2.760 93 G HA2 0.357 4.316 3.960 -0.001 0.000 0.540 93 G HA3 0.357 4.316 3.960 -0.001 0.000 0.540 93 G C -0.946 174.261 174.900 0.511 0.000 1.476 93 G CA -0.614 44.735 45.100 0.415 0.000 0.949 93 G HN 0.326 nan 8.290 nan 0.000 0.633 94 T N -1.178 113.588 114.554 0.354 0.000 2.865 94 T HA 0.769 5.119 4.350 -0.001 0.000 0.294 94 T C -0.507 173.919 174.700 -0.457 0.000 1.119 94 T CA -0.726 61.392 62.100 0.031 0.000 1.007 94 T CB 2.391 71.276 68.868 0.029 0.000 1.225 94 T HN 0.855 nan 8.240 nan 0.000 0.515 95 Q N 0.408 119.573 119.800 -1.059 0.000 2.290 95 Q HA 0.495 4.834 4.340 -0.001 0.000 0.259 95 Q C -0.996 174.693 176.000 -0.519 0.000 0.941 95 Q CA -0.398 54.702 55.803 -1.173 0.000 0.912 95 Q CB 0.870 28.569 28.738 -1.733 0.000 1.244 95 Q HN 0.736 nan 8.270 nan 0.000 0.441 96 E N 2.769 122.769 120.200 -0.332 0.000 2.416 96 E HA 0.423 4.772 4.350 -0.001 0.000 0.273 96 E C -1.128 175.396 176.600 -0.126 0.000 0.935 96 E CA -1.065 55.229 56.400 -0.176 0.000 0.784 96 E CB 1.897 31.537 29.700 -0.100 0.000 1.301 96 E HN 0.488 nan 8.360 nan 0.000 0.454 97 R N 0.716 121.168 120.500 -0.080 0.000 2.594 97 R HA 0.274 4.614 4.340 -0.001 0.000 0.272 97 R C 0.031 176.308 176.300 -0.037 0.000 1.074 97 R CA -0.221 55.849 56.100 -0.051 0.000 1.105 97 R CB 0.585 30.865 30.300 -0.034 0.000 1.008 97 R HN 0.336 nan 8.270 nan 0.000 0.472 98 V N -0.923 118.976 119.914 -0.025 0.000 3.046 98 V HA 0.331 4.450 4.120 -0.001 0.000 0.316 98 V C 0.572 176.661 176.094 -0.008 0.000 1.104 98 V CA -0.990 61.301 62.300 -0.015 0.000 1.006 98 V CB 1.832 33.651 31.823 -0.008 0.000 1.058 98 V HN 1.058 nan 8.190 nan 0.000 0.440 99 N N 1.399 120.096 118.700 -0.006 0.000 2.721 99 N HA -0.271 4.468 4.740 -0.001 0.000 0.249 99 N C 0.374 175.881 175.510 -0.005 0.000 1.072 99 N CA 0.964 54.012 53.050 -0.004 0.000 0.710 99 N CB -0.874 37.613 38.487 -0.000 0.000 0.993 99 N HN 1.124 nan 8.380 nan 0.000 0.547 100 N N -0.829 117.867 118.700 -0.008 0.000 2.721 100 N HA -0.240 4.500 4.740 -0.001 0.000 0.249 100 N C -0.420 175.087 175.510 -0.006 0.000 1.072 100 N CA 1.024 54.069 53.050 -0.008 0.000 0.710 100 N CB -0.713 37.769 38.487 -0.008 0.000 0.993 100 N HN 0.678 nan 8.380 nan 0.000 0.547 101 S N -1.695 114.002 115.700 -0.006 0.000 2.874 101 S HA 0.473 4.943 4.470 -0.001 0.000 0.318 101 S C 0.314 174.911 174.600 -0.005 0.000 1.109 101 S CA -0.846 57.352 58.200 -0.003 0.000 0.878 101 S CB 1.410 64.610 63.200 -0.000 0.000 1.307 101 S HN 0.206 nan 8.310 nan 0.000 0.592 102 N N 0.336 119.035 118.700 -0.002 0.000 2.230 102 N HA 0.243 4.982 4.740 -0.001 0.000 0.202 102 N C -0.107 175.403 175.510 -0.001 0.000 1.119 102 N CA 0.090 53.139 53.050 -0.002 0.000 0.851 102 N CB 0.199 38.687 38.487 0.002 0.000 0.990 102 N HN 0.778 nan 8.380 nan 0.000 0.497 103 K N 1.573 121.973 120.400 0.001 0.000 2.339 103 K HA 0.230 4.549 4.320 -0.001 0.000 0.286 103 K C -0.136 176.459 176.600 -0.009 0.000 1.050 103 K CA -0.063 56.228 56.287 0.006 0.000 0.956 103 K CB 0.028 32.535 32.500 0.011 0.000 0.990 103 K HN 0.144 nan 8.250 nan 0.000 0.475 104 K N 2.163 122.557 120.400 -0.011 0.000 2.159 104 K HA 0.397 4.717 4.320 -0.001 0.000 0.266 104 K C -0.689 175.881 176.600 -0.050 0.000 0.975 104 K CA -0.483 55.769 56.287 -0.058 0.000 0.865 104 K CB 1.382 33.830 32.500 -0.087 0.000 1.087 104 K HN 0.812 nan 8.250 nan 0.000 0.446 105 E N 1.382 121.528 120.200 -0.089 0.000 2.383 105 E HA 0.266 4.615 4.350 -0.001 0.000 0.275 105 E C -1.251 175.296 176.600 -0.088 0.000 0.918 105 E CA -0.890 55.498 56.400 -0.021 0.000 0.764 105 E CB 1.502 31.221 29.700 0.032 0.000 1.252 105 E HN 0.325 nan 8.360 nan 0.000 0.449 106 W N 2.581 123.831 121.300 -0.083 0.000 2.313 106 W HA 0.233 4.893 4.660 -0.001 0.000 0.328 106 W C 0.851 177.357 176.519 -0.021 0.000 1.197 106 W CA -0.216 57.084 57.345 -0.075 0.000 1.235 106 W CB 0.599 29.995 29.460 -0.106 0.000 1.158 106 W HN 0.473 nan 8.180 nan 0.000 0.578 107 N N 1.276 120.114 118.700 0.230 0.000 2.725 107 N HA 0.734 5.474 4.740 -0.001 0.000 0.312 107 N C 0.605 176.231 175.510 0.193 0.000 1.295 107 N CA -0.221 52.925 53.050 0.160 0.000 0.914 107 N CB 0.479 39.027 38.487 0.101 0.000 1.177 107 N HN 0.591 nan 8.380 nan 0.000 0.601 108 G N 0.212 109.093 108.800 0.134 0.000 2.598 108 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.269 108 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.269 108 G C 0.688 175.637 174.900 0.081 0.000 1.289 108 G CA 0.643 45.809 45.100 0.110 0.000 0.926 108 G HN 0.640 nan 8.290 nan 0.000 0.567 109 M N -0.317 119.309 119.600 0.043 0.000 2.213 109 M HA -0.045 4.434 4.480 -0.001 0.000 0.263 109 M C 2.917 179.222 176.300 0.008 0.000 1.062 109 M CA 1.771 57.071 55.300 0.001 0.000 1.105 109 M CB -0.372 32.202 32.600 -0.043 0.000 1.385 109 M HN 0.523 nan 8.290 nan 0.000 0.417 110 M N 0.091 119.715 119.600 0.040 0.000 2.080 110 M HA -0.108 4.372 4.480 -0.001 0.000 0.260 110 M C 2.415 178.700 176.300 -0.026 0.000 1.068 110 M CA 1.952 57.209 55.300 -0.072 0.000 1.109 110 M CB -1.801 30.740 32.600 -0.097 0.000 1.342 110 M HN 0.404 nan 8.290 nan 0.000 0.405 111 G N -0.197 108.674 108.800 0.119 0.000 2.418 111 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 111 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 111 G C 1.492 176.435 174.900 0.072 0.000 1.158 111 G CA 0.690 45.870 45.100 0.133 0.000 0.771 111 G HN 0.535 nan 8.290 nan 0.000 0.545 112 E N -0.391 119.846 120.200 0.061 0.000 2.106 112 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 112 E C 2.394 179.020 176.600 0.042 0.000 0.984 112 E CA 0.583 57.021 56.400 0.065 0.000 0.806 112 E CB -0.125 29.633 29.700 0.096 0.000 0.750 112 E HN 0.356 nan 8.360 nan 0.000 0.458 113 L N 0.926 122.151 121.223 0.003 0.000 2.027 113 L HA -0.141 4.198 4.340 -0.001 0.000 0.206 113 L C 2.046 178.908 176.870 -0.013 0.000 1.074 113 L CA 1.509 56.337 54.840 -0.020 0.000 0.745 113 L CB -0.297 41.715 42.059 -0.078 0.000 0.898 113 L HN 0.085 nan 8.230 nan 0.000 0.433 114 L N -0.699 120.509 121.223 -0.024 0.000 2.141 114 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 114 L C 2.513 179.402 176.870 0.031 0.000 1.094 114 L CA 1.281 56.120 54.840 -0.002 0.000 0.763 114 L CB -0.650 41.410 42.059 0.002 0.000 0.908 114 L HN 0.515 nan 8.230 nan 0.000 0.437 115 S N -1.079 114.645 115.700 0.040 0.000 2.496 115 S HA 0.114 4.584 4.470 -0.001 0.000 0.224 115 S C 1.583 176.206 174.600 0.037 0.000 0.996 115 S CA 0.532 58.758 58.200 0.043 0.000 0.927 115 S CB 0.518 63.746 63.200 0.047 0.000 0.774 115 S HN 0.522 nan 8.310 nan 0.000 0.524 116 G N 0.814 109.637 108.800 0.039 0.000 2.179 116 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.220 116 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.220 116 G C 0.704 175.632 174.900 0.046 0.000 0.990 116 G CA 0.292 45.417 45.100 0.042 0.000 0.646 116 G HN 0.519 nan 8.290 nan 0.000 0.517 117 Q N -0.079 119.751 119.800 0.050 0.000 2.291 117 Q HA 0.398 4.738 4.340 -0.001 0.000 0.205 117 Q C 1.293 177.368 176.000 0.124 0.000 0.970 117 Q CA 1.264 57.098 55.803 0.052 0.000 0.876 117 Q CB 0.101 28.874 28.738 0.058 0.000 0.935 117 Q HN 1.040 nan 8.270 nan 0.000 0.455 118 A N -0.288 122.602 122.820 0.117 0.000 2.498 118 A HA 0.351 4.670 4.320 -0.001 0.000 0.298 118 A C -0.787 176.829 177.584 0.053 0.000 1.075 118 A CA -0.773 51.332 52.037 0.114 0.000 0.714 118 A CB 1.393 20.435 19.000 0.070 0.000 1.299 118 A HN -0.041 nan 8.150 nan 0.000 0.407 119 D N 0.221 120.631 120.400 0.017 0.000 2.423 119 D HA 0.181 4.820 4.640 -0.001 0.000 0.212 119 D C 0.004 176.276 176.300 -0.046 0.000 1.060 119 D CA 0.970 54.993 54.000 0.038 0.000 0.872 119 D CB 0.617 41.427 40.800 0.017 0.000 1.012 119 D HN 0.545 nan 8.370 nan 0.000 0.503 120 M N 0.858 120.372 119.600 -0.142 0.000 2.365 120 M HA 0.328 4.808 4.480 -0.001 0.000 0.287 120 M C -2.025 174.192 176.300 -0.140 0.000 1.154 120 M CA -0.462 54.733 55.300 -0.174 0.000 0.941 120 M CB 2.703 35.089 32.600 -0.357 0.000 1.704 120 M HN -0.313 nan 8.290 nan 0.000 0.479 121 I N 4.663 125.171 120.570 -0.103 0.000 2.321 121 I HA 0.399 4.569 4.170 -0.001 0.000 0.291 121 I C -0.872 175.210 176.117 -0.058 0.000 0.998 121 I CA -0.802 60.447 61.300 -0.085 0.000 1.227 121 I CB 1.523 39.490 38.000 -0.055 0.000 1.368 121 I HN 0.354 nan 8.210 nan 0.000 0.466 122 V N 6.548 126.409 119.914 -0.088 0.000 2.305 122 V HA 0.820 4.940 4.120 -0.001 0.000 0.275 122 V C 0.082 176.132 176.094 -0.073 0.000 1.020 122 V CA -0.180 62.072 62.300 -0.081 0.000 0.811 122 V CB 0.767 32.505 31.823 -0.140 0.000 1.031 122 V HN 0.917 nan 8.190 nan 0.000 0.439 123 A N 6.252 129.067 122.820 -0.009 0.000 2.511 123 A HA 0.841 5.161 4.320 -0.001 0.000 0.293 123 A C -3.072 174.480 177.584 -0.053 0.000 1.098 123 A CA -0.899 51.118 52.037 -0.032 0.000 0.643 123 A CB 1.403 20.365 19.000 -0.064 0.000 1.302 123 A HN 0.373 nan 8.150 nan 0.000 0.446 124 P HA 0.311 nan 4.420 nan 0.000 0.237 124 P C -0.835 175.823 177.300 -1.069 0.000 1.788 124 P CA 0.168 62.507 63.100 -1.269 0.000 1.061 124 P CB -0.334 30.353 31.700 -1.688 0.000 1.967 125 L N 2.481 123.437 121.223 -0.444 0.000 2.260 125 L HA 0.302 4.642 4.340 -0.001 0.000 0.289 125 L C 0.191 177.027 176.870 -0.057 0.000 1.057 125 L CA 0.181 54.972 54.840 -0.082 0.000 0.811 125 L CB 0.696 42.854 42.059 0.165 0.000 1.184 125 L HN 0.005 nan 8.230 nan 0.000 0.429 126 T N 6.528 121.046 114.554 -0.060 0.000 2.888 126 T HA 0.300 4.649 4.350 -0.001 0.000 0.301 126 T C 0.389 174.967 174.700 -0.204 0.000 1.001 126 T CA 0.220 62.291 62.100 -0.047 0.000 1.147 126 T CB -0.053 68.759 68.868 -0.093 0.000 0.931 126 T HN 0.399 nan 8.240 nan 0.000 0.541 127 I N 5.210 125.503 120.570 -0.463 0.000 2.352 127 I HA 0.291 4.460 4.170 -0.001 0.000 0.290 127 I C 0.303 176.141 176.117 -0.464 0.000 1.036 127 I CA -0.476 60.223 61.300 -1.001 0.000 1.336 127 I CB 0.403 37.882 38.000 -0.867 0.000 1.407 127 I HN 0.717 nan 8.210 nan 0.000 0.497 128 N N 2.186 120.708 118.700 -0.297 0.000 2.732 128 N HA 0.292 5.032 4.740 -0.001 0.000 0.259 128 N C 0.056 175.626 175.510 0.100 0.000 1.402 128 N CA -0.878 52.165 53.050 -0.013 0.000 0.829 128 N CB 0.847 39.394 38.487 0.100 0.000 1.495 128 N HN 0.248 nan 8.380 nan 0.000 0.511 129 T N -0.158 114.470 114.554 0.124 0.000 2.684 129 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 129 T C 1.271 176.103 174.700 0.219 0.000 1.036 129 T CA 1.957 64.146 62.100 0.148 0.000 1.148 129 T CB -0.352 68.586 68.868 0.116 0.000 0.863 129 T HN 0.713 nan 8.240 nan 0.000 0.436 130 E N 2.107 122.465 120.200 0.264 0.000 2.058 130 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 130 E C 2.230 179.147 176.600 0.529 0.000 0.997 130 E CA 1.163 57.799 56.400 0.393 0.000 0.801 130 E CB -0.490 29.445 29.700 0.392 0.000 0.746 130 E HN 0.454 nan 8.360 nan 0.000 0.450 131 R N 0.887 121.647 120.500 0.434 0.000 2.092 131 R HA 0.029 4.369 4.340 -0.001 0.000 0.231 131 R C 2.507 178.962 176.300 0.258 0.000 1.119 131 R CA 1.233 57.475 56.100 0.237 0.000 0.970 131 R CB -0.444 30.047 30.300 0.318 0.000 0.864 131 R HN 0.289 nan 8.270 nan 0.000 0.440 132 A N 0.968 124.023 122.820 0.392 0.000 2.125 132 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 132 A C 1.807 179.472 177.584 0.136 0.000 1.156 132 A CA 1.066 53.282 52.037 0.299 0.000 0.671 132 A CB -0.242 18.936 19.000 0.296 0.000 0.794 132 A HN 0.353 nan 8.150 nan 0.000 0.459 133 Q N -2.247 117.644 119.800 0.152 0.000 2.311 133 Q HA -0.086 4.253 4.340 -0.001 0.000 0.203 133 Q C 0.885 176.718 176.000 -0.279 0.000 0.954 133 Q CA 1.212 56.988 55.803 -0.046 0.000 0.885 133 Q CB -0.040 28.671 28.738 -0.045 0.000 0.963 133 Q HN 0.911 nan 8.270 nan 0.000 0.471 134 Y N -0.894 119.397 120.300 -0.016 0.000 2.535 134 Y HA 0.243 4.793 4.550 -0.001 0.000 0.264 134 Y C 0.987 176.776 175.900 -0.185 0.000 1.087 134 Y CA -0.462 57.580 58.100 -0.096 0.000 1.285 134 Y CB 0.786 39.133 38.460 -0.187 0.000 1.200 134 Y HN 0.005 nan 8.280 nan 0.000 0.514 135 I N -3.423 117.080 120.570 -0.112 0.000 3.322 135 I HA 0.961 5.130 4.170 -0.001 0.000 0.313 135 I C -0.444 175.530 176.117 -0.239 0.000 1.129 135 I CA -1.349 59.815 61.300 -0.227 0.000 0.963 135 I CB 1.447 39.204 38.000 -0.406 0.000 1.273 135 I HN -0.166 nan 8.210 nan 0.000 0.473 136 E N 1.458 121.502 120.200 -0.260 0.000 2.195 136 E HA 0.713 5.063 4.350 -0.001 0.000 0.271 136 E C -2.013 174.438 176.600 -0.248 0.000 0.923 136 E CA -0.596 55.715 56.400 -0.148 0.000 0.790 136 E CB 1.737 31.412 29.700 -0.041 0.000 1.155 136 E HN 0.470 nan 8.360 nan 0.000 0.402 137 F N 0.740 120.710 119.950 0.032 0.000 2.538 137 F HA 0.549 5.075 4.527 -0.001 0.000 0.325 137 F C 1.269 177.107 175.800 0.063 0.000 1.066 137 F CA -0.481 57.546 58.000 0.045 0.000 0.946 137 F CB 2.658 41.678 39.000 0.033 0.000 1.199 137 F HN 0.583 nan 8.300 nan 0.000 0.473 138 S N 1.320 117.203 115.700 0.306 0.000 2.661 138 S HA 0.417 4.886 4.470 -0.001 0.000 0.265 138 S C -0.128 174.594 174.600 0.203 0.000 1.225 138 S CA -1.030 57.304 58.200 0.222 0.000 0.986 138 S CB 0.688 64.021 63.200 0.222 0.000 1.008 138 S HN 0.382 nan 8.310 nan 0.000 0.565 139 K N 1.202 121.703 120.400 0.169 0.000 2.230 139 K HA 0.310 4.630 4.320 -0.001 0.000 0.253 139 K C -2.564 174.112 176.600 0.127 0.000 1.008 139 K CA -1.764 54.604 56.287 0.136 0.000 0.910 139 K CB -0.514 32.076 32.500 0.150 0.000 0.994 139 K HN 0.447 nan 8.250 nan 0.000 0.495 140 P HA -0.018 nan 4.420 nan 0.000 0.268 140 P C 0.169 177.456 177.300 -0.021 0.000 1.204 140 P CA 0.139 63.156 63.100 -0.139 0.000 0.768 140 P CB 0.093 31.611 31.700 -0.304 0.000 0.842 141 F N 1.925 121.875 119.950 -0.000 0.000 2.746 141 F HA 0.422 4.949 4.527 -0.001 0.000 0.297 141 F C 0.472 176.274 175.800 0.003 0.000 1.113 141 F CA -0.086 57.939 58.000 0.042 0.000 1.367 141 F CB 0.071 39.131 39.000 0.101 0.000 1.111 141 F HN 0.077 nan 8.300 nan 0.000 0.590 142 K N 0.163 120.289 120.400 -0.457 0.000 2.543 142 K HA 0.371 4.691 4.320 -0.001 0.000 0.255 142 K C -2.119 174.051 176.600 -0.717 0.000 0.934 142 K CA -0.620 55.409 56.287 -0.429 0.000 0.810 142 K CB 1.418 33.755 32.500 -0.272 0.000 1.315 142 K HN 0.065 nan 8.250 nan 0.000 0.433 143 Y N 3.083 123.240 120.300 -0.238 0.000 2.331 143 Y HA 0.276 4.826 4.550 -0.001 0.000 0.338 143 Y C 0.480 176.146 175.900 -0.390 0.000 0.992 143 Y CA -0.248 57.656 58.100 -0.327 0.000 1.121 143 Y CB 1.800 40.128 38.460 -0.219 0.000 1.184 143 Y HN 0.704 nan 8.280 nan 0.000 0.469 144 Q N 1.976 121.536 119.800 -0.399 0.000 2.778 144 Q HA 0.929 5.268 4.340 -0.001 0.000 0.395 144 Q C -0.697 175.025 176.000 -0.463 0.000 0.645 144 Q CA -0.838 54.705 55.803 -0.434 0.000 0.925 144 Q CB 1.461 29.830 28.738 -0.615 0.000 1.101 144 Q HN 0.682 nan 8.270 nan 0.000 0.445 145 G N -0.637 107.875 108.800 -0.478 0.000 2.494 145 G HA2 0.508 4.467 3.960 -0.001 0.000 0.308 145 G HA3 0.508 4.467 3.960 -0.001 0.000 0.308 145 G C -1.849 172.757 174.900 -0.489 0.000 1.263 145 G CA -1.017 43.781 45.100 -0.504 0.000 0.840 145 G HN 0.431 nan 8.290 nan 0.000 0.479 146 L N 0.361 121.221 121.223 -0.605 0.000 2.325 146 L HA 0.789 5.128 4.340 -0.001 0.000 0.278 146 L C 0.436 176.921 176.870 -0.643 0.000 1.023 146 L CA -0.579 53.848 54.840 -0.689 0.000 0.811 146 L CB 2.035 43.480 42.059 -1.023 0.000 1.249 146 L HN 0.732 nan 8.230 nan 0.000 0.431 147 T N 2.333 116.760 114.554 -0.211 0.000 2.647 147 T HA 0.682 5.032 4.350 -0.001 0.000 0.295 147 T C -1.442 173.381 174.700 0.205 0.000 1.126 147 T CA -0.402 61.733 62.100 0.060 0.000 1.040 147 T CB 1.422 70.294 68.868 0.007 0.000 1.472 147 T HN 0.363 nan 8.240 nan 0.000 0.500 148 I N 2.077 122.762 120.570 0.191 0.000 2.545 148 I HA 0.550 4.719 4.170 -0.001 0.000 0.292 148 I C -1.208 174.993 176.117 0.141 0.000 1.040 148 I CA -0.999 60.404 61.300 0.172 0.000 1.068 148 I CB 2.064 40.174 38.000 0.183 0.000 1.251 148 I HN 0.401 nan 8.210 nan 0.000 0.424 149 L N 8.247 129.562 121.223 0.153 0.000 2.296 149 L HA 0.771 5.110 4.340 -0.001 0.000 0.286 149 L C -0.482 176.493 176.870 0.175 0.000 1.023 149 L CA -0.273 54.668 54.840 0.169 0.000 0.812 149 L CB 1.495 43.691 42.059 0.228 0.000 1.223 149 L HN 0.497 nan 8.230 nan 0.000 0.421 150 V N 1.407 121.406 119.914 0.141 0.000 3.160 150 V HA 0.677 4.797 4.120 -0.001 0.000 0.310 150 V C -0.643 175.511 176.094 0.100 0.000 1.181 150 V CA -1.236 61.146 62.300 0.137 0.000 1.047 150 V CB 1.682 33.610 31.823 0.176 0.000 1.068 150 V HN 0.722 nan 8.190 nan 0.000 0.441 151 K N 1.735 122.190 120.400 0.093 0.000 2.270 151 K HA 0.289 4.609 4.320 -0.001 0.000 0.276 151 K C 0.122 176.765 176.600 0.072 0.000 1.023 151 K CA -0.059 56.268 56.287 0.068 0.000 0.955 151 K CB 0.761 33.299 32.500 0.063 0.000 0.975 151 K HN 0.882 nan 8.250 nan 0.000 0.471 152 K N 2.506 122.937 120.400 0.052 0.000 2.491 152 K HA 0.008 4.327 4.320 -0.001 0.000 0.279 152 K C 0.467 177.097 176.600 0.050 0.000 1.026 152 K CA 1.374 57.688 56.287 0.045 0.000 1.070 152 K CB -0.258 32.260 32.500 0.031 0.000 0.887 152 K HN 0.834 nan 8.250 nan 0.000 0.481 153 G N 2.670 111.501 108.800 0.051 0.000 2.307 153 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.210 153 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.210 153 G C 0.042 174.980 174.900 0.064 0.000 1.005 153 G CA 0.027 45.157 45.100 0.050 0.000 0.634 153 G HN 0.641 nan 8.290 nan 0.000 0.496 154 T N 2.324 116.934 114.554 0.093 0.000 2.834 154 T HA 0.562 4.912 4.350 -0.001 0.000 0.298 154 T C 0.649 175.403 174.700 0.091 0.000 0.966 154 T CA 0.827 63.005 62.100 0.130 0.000 1.141 154 T CB 0.930 69.927 68.868 0.215 0.000 0.905 154 T HN 1.033 nan 8.240 nan 0.000 0.535 155 R N 3.758 124.285 120.500 0.046 0.000 2.198 155 R HA 0.603 4.942 4.340 -0.001 0.000 0.339 155 R C -0.672 175.599 176.300 -0.047 0.000 1.020 155 R CA -0.496 55.604 56.100 0.000 0.000 0.864 155 R CB -0.111 30.176 30.300 -0.021 0.000 1.105 155 R HN 0.623 nan 8.270 nan 0.000 0.463 156 I N 2.687 123.244 120.570 -0.022 0.000 2.619 156 I HA 0.281 4.451 4.170 -0.001 0.000 0.292 156 I C 1.546 177.645 176.117 -0.031 0.000 1.100 156 I CA -0.494 60.772 61.300 -0.056 0.000 1.043 156 I CB 2.179 40.182 38.000 0.006 0.000 1.239 156 I HN 0.771 nan 8.210 nan 0.000 0.420 157 T N 1.477 115.998 114.554 -0.055 0.000 2.896 157 T HA 0.361 4.711 4.350 -0.001 0.000 0.263 157 T C 0.832 175.525 174.700 -0.011 0.000 1.050 157 T CA 0.855 62.936 62.100 -0.032 0.000 1.140 157 T CB 0.478 69.318 68.868 -0.046 0.000 0.877 157 T HN 0.994 nan 8.240 nan 0.000 0.457 158 G N 0.444 109.228 108.800 -0.026 0.000 2.368 158 G HA2 0.286 4.245 3.960 -0.001 0.000 0.269 158 G HA3 0.286 4.245 3.960 -0.001 0.000 0.269 158 G C -0.041 174.811 174.900 -0.080 0.000 1.291 158 G CA -0.257 44.840 45.100 -0.005 0.000 0.903 158 G HN 0.187 nan 8.290 nan 0.000 0.483 159 I N 0.921 121.403 120.570 -0.146 0.000 2.700 159 I HA 0.025 4.194 4.170 -0.001 0.000 0.261 159 I C 1.608 177.602 176.117 -0.205 0.000 1.219 159 I CA 1.491 62.601 61.300 -0.318 0.000 1.463 159 I CB -0.470 37.079 38.000 -0.752 0.000 1.092 159 I HN 0.468 nan 8.210 nan 0.000 0.452 160 N N -0.158 118.464 118.700 -0.131 0.000 2.270 160 N HA -0.025 4.714 4.740 -0.001 0.000 0.198 160 N C 0.118 175.568 175.510 -0.100 0.000 1.117 160 N CA -0.177 52.815 53.050 -0.098 0.000 0.845 160 N CB 0.058 38.508 38.487 -0.061 0.000 0.980 160 N HN 0.323 nan 8.380 nan 0.000 0.486 161 D N 1.597 121.922 120.400 -0.126 0.000 2.455 161 D HA -0.011 4.629 4.640 -0.001 0.000 0.241 161 D C -1.593 174.617 176.300 -0.151 0.000 1.138 161 D CA -1.455 52.459 54.000 -0.143 0.000 0.877 161 D CB 1.384 42.075 40.800 -0.181 0.000 1.187 161 D HN 0.024 nan 8.370 nan 0.000 0.451 162 P HA -0.105 nan 4.420 nan 0.000 0.217 162 P C 1.018 178.244 177.300 -0.123 0.000 1.148 162 P CA 1.095 64.131 63.100 -0.107 0.000 0.828 162 P CB 0.185 31.829 31.700 -0.092 0.000 0.783 163 R N -1.183 119.192 120.500 -0.207 0.000 2.316 163 R HA 0.070 4.410 4.340 -0.001 0.000 0.202 163 R C 1.741 177.972 176.300 -0.115 0.000 1.029 163 R CA 0.707 56.674 56.100 -0.221 0.000 1.018 163 R CB -0.378 29.568 30.300 -0.590 0.000 0.888 163 R HN 0.320 nan 8.270 nan 0.000 0.471 164 L N -1.541 119.556 121.223 -0.209 0.000 2.467 164 L HA 0.106 4.445 4.340 -0.001 0.000 0.213 164 L C 2.814 179.597 176.870 -0.144 0.000 1.053 164 L CA 0.483 55.089 54.840 -0.389 0.000 0.847 164 L CB -0.258 41.481 42.059 -0.535 0.000 1.075 164 L HN 0.037 nan 8.230 nan 0.000 0.479 165 R N 0.527 120.974 120.500 -0.088 0.000 2.153 165 R HA -0.003 4.336 4.340 -0.001 0.000 0.218 165 R C 1.065 177.379 176.300 0.022 0.000 1.072 165 R CA 1.311 57.399 56.100 -0.019 0.000 0.990 165 R CB -1.003 29.276 30.300 -0.036 0.000 0.889 165 R HN 0.493 nan 8.270 nan 0.000 0.452 166 N N 0.815 119.524 118.700 0.016 0.000 2.886 166 N HA 0.215 4.955 4.740 -0.001 0.000 0.285 166 N C -2.874 172.676 175.510 0.068 0.000 1.706 166 N CA -1.744 51.328 53.050 0.037 0.000 0.904 166 N CB 0.899 39.392 38.487 0.010 0.000 1.224 166 N HN 0.102 nan 8.380 nan 0.000 0.488 167 P HA -0.071 nan 4.420 nan 0.000 0.263 167 P C -0.894 176.503 177.300 0.163 0.000 1.168 167 P CA 0.487 63.675 63.100 0.147 0.000 0.759 167 P CB 0.955 32.762 31.700 0.178 0.000 0.782 168 S N 1.077 116.894 115.700 0.194 0.000 2.550 168 S HA 0.495 4.965 4.470 -0.001 0.000 0.270 168 S C 0.790 175.529 174.600 0.232 0.000 1.145 168 S CA 0.068 58.378 58.200 0.183 0.000 0.852 168 S CB 0.814 64.090 63.200 0.126 0.000 1.119 168 S HN 0.346 nan 8.310 nan 0.000 0.465 169 D N 1.132 121.639 120.400 0.177 0.000 2.378 169 D HA 0.141 4.780 4.640 -0.001 0.000 0.227 169 D C 1.600 177.985 176.300 0.143 0.000 1.012 169 D CA 1.307 55.400 54.000 0.156 0.000 0.905 169 D CB -0.668 40.196 40.800 0.106 0.000 0.895 169 D HN 0.752 nan 8.370 nan 0.000 0.532 170 K N -0.672 119.815 120.400 0.146 0.000 2.305 170 K HA 0.414 4.733 4.320 -0.001 0.000 0.199 170 K C 0.420 177.093 176.600 0.121 0.000 1.047 170 K CA 0.373 56.732 56.287 0.119 0.000 0.976 170 K CB -0.060 32.492 32.500 0.087 0.000 0.765 170 K HN 0.537 nan 8.250 nan 0.000 0.474 171 F N 0.791 120.750 119.950 0.015 0.000 2.610 171 F HA 0.477 5.004 4.527 -0.001 0.000 0.355 171 F C -0.907 175.042 175.800 0.247 0.000 1.140 171 F CA -1.904 56.090 58.000 -0.011 0.000 1.037 171 F CB 1.183 40.153 39.000 -0.049 0.000 1.287 171 F HN -0.032 nan 8.300 nan 0.000 0.457 172 I N 6.988 127.653 120.570 0.158 0.000 2.365 172 I HA 0.258 4.427 4.170 -0.001 0.000 0.291 172 I C -0.868 175.227 176.117 -0.036 0.000 1.004 172 I CA -0.772 60.519 61.300 -0.016 0.000 1.311 172 I CB 0.756 38.572 38.000 -0.307 0.000 1.401 172 I HN 0.525 nan 8.210 nan 0.000 0.491 173 Y N 4.662 125.040 120.300 0.130 0.000 2.576 173 Y HA 0.952 5.501 4.550 -0.001 0.000 0.346 173 Y C -0.576 175.460 175.900 0.226 0.000 1.018 173 Y CA -1.054 57.106 58.100 0.100 0.000 1.050 173 Y CB 1.459 39.972 38.460 0.089 0.000 1.280 173 Y HN 0.646 nan 8.280 nan 0.000 0.474 174 A N 0.737 123.784 122.820 0.377 0.000 2.467 174 A HA 0.793 5.112 4.320 -0.001 0.000 0.301 174 A C -1.089 176.751 177.584 0.427 0.000 1.126 174 A CA -0.067 52.171 52.037 0.335 0.000 0.632 174 A CB 1.293 20.491 19.000 0.330 0.000 1.331 174 A HN 1.122 nan 8.150 nan 0.000 0.482 175 T N -1.668 113.121 114.554 0.392 0.000 2.590 175 T HA 0.609 4.958 4.350 -0.001 0.000 0.282 175 T C -1.346 173.590 174.700 0.393 0.000 0.989 175 T CA 0.064 62.454 62.100 0.485 0.000 1.091 175 T CB 1.080 70.180 68.868 0.386 0.000 1.460 175 T HN 1.134 nan 8.240 nan 0.000 0.499 176 V N 2.631 122.727 119.914 0.303 0.000 2.481 176 V HA 0.449 4.568 4.120 -0.001 0.000 0.286 176 V C 0.255 176.496 176.094 0.244 0.000 1.042 176 V CA -0.735 61.654 62.300 0.148 0.000 0.928 176 V CB 1.263 32.996 31.823 -0.151 0.000 0.986 176 V HN 0.730 nan 8.190 nan 0.000 0.462 177 K N 2.952 123.460 120.400 0.181 0.000 2.414 177 K HA 0.163 4.482 4.320 -0.001 0.000 0.272 177 K C 0.352 177.086 176.600 0.223 0.000 0.993 177 K CA 0.062 56.452 56.287 0.171 0.000 0.964 177 K CB 0.046 32.604 32.500 0.096 0.000 0.925 177 K HN 0.713 nan 8.250 nan 0.000 0.487 178 Q N -0.527 119.400 119.800 0.213 0.000 2.435 178 Q HA -0.222 4.117 4.340 -0.001 0.000 0.312 178 Q C -0.668 175.528 176.000 0.326 0.000 1.333 178 Q CA 0.697 56.636 55.803 0.227 0.000 0.883 178 Q CB -1.734 27.110 28.738 0.177 0.000 1.170 178 Q HN 0.704 nan 8.270 nan 0.000 0.443 179 S N -2.412 113.504 115.700 0.360 0.000 2.634 179 S HA 0.607 5.077 4.470 -0.001 0.000 0.296 179 S C 1.102 175.887 174.600 0.309 0.000 1.104 179 S CA -0.296 58.147 58.200 0.404 0.000 0.920 179 S CB 1.912 65.451 63.200 0.564 0.000 1.111 179 S HN 0.350 nan 8.310 nan 0.000 0.493 180 S N 0.429 116.256 115.700 0.212 0.000 2.423 180 S HA -0.091 4.379 4.470 -0.001 0.000 0.231 180 S C 1.646 176.376 174.600 0.216 0.000 1.014 180 S CA 1.049 59.362 58.200 0.190 0.000 0.965 180 S CB -0.962 62.302 63.200 0.106 0.000 0.785 180 S HN 0.612 nan 8.310 nan 0.000 0.495 181 V N 2.484 122.533 119.914 0.224 0.000 2.358 181 V HA -0.156 3.963 4.120 -0.001 0.000 0.246 181 V C 2.607 179.033 176.094 0.553 0.000 1.047 181 V CA 2.183 64.697 62.300 0.357 0.000 1.035 181 V CB -1.017 31.032 31.823 0.377 0.000 0.658 181 V HN 0.523 nan 8.190 nan 0.000 0.452 182 D N 0.087 120.767 120.400 0.466 0.000 2.144 182 D HA -0.157 4.482 4.640 -0.001 0.000 0.199 182 D C 1.917 178.459 176.300 0.404 0.000 0.984 182 D CA 1.158 55.437 54.000 0.465 0.000 0.834 182 D CB -0.056 40.975 40.800 0.386 0.000 0.955 182 D HN 0.270 nan 8.370 nan 0.000 0.465 183 I N 0.258 120.999 120.570 0.285 0.000 2.394 183 I HA -0.196 3.973 4.170 -0.001 0.000 0.251 183 I C 2.029 178.206 176.117 0.100 0.000 1.136 183 I CA 0.760 62.142 61.300 0.137 0.000 1.425 183 I CB -1.431 36.644 38.000 0.125 0.000 1.079 183 I HN 0.183 nan 8.210 nan 0.000 0.425 184 Y N 1.622 121.956 120.300 0.057 0.000 2.151 184 Y HA -0.292 4.258 4.550 -0.001 0.000 0.284 184 Y C 2.309 178.080 175.900 -0.215 0.000 1.166 184 Y CA 1.851 59.869 58.100 -0.136 0.000 1.163 184 Y CB -0.558 37.776 38.460 -0.210 0.000 0.974 184 Y HN 0.022 nan 8.280 nan 0.000 0.511 185 F N -0.703 119.245 119.950 -0.003 0.000 2.416 185 F HA 0.084 4.610 4.527 -0.001 0.000 0.296 185 F C 2.693 178.339 175.800 -0.257 0.000 1.099 185 F CA 1.325 59.283 58.000 -0.070 0.000 1.427 185 F CB -0.975 38.157 39.000 0.219 0.000 1.079 185 F HN -0.044 nan 8.300 nan 0.000 0.536 186 R N 1.004 121.318 120.500 -0.309 0.000 2.115 186 R HA 0.080 4.419 4.340 -0.001 0.000 0.230 186 R C 1.902 177.935 176.300 -0.444 0.000 1.111 186 R CA 1.445 57.006 56.100 -0.897 0.000 0.976 186 R CB -2.016 27.711 30.300 -0.956 0.000 0.870 186 R HN 0.312 nan 8.270 nan 0.000 0.445 187 R N 0.670 120.993 120.500 -0.295 0.000 3.081 187 R HA 0.552 4.891 4.340 -0.001 0.000 0.280 187 R C 0.735 176.891 176.300 -0.240 0.000 1.372 187 R CA 0.760 56.727 56.100 -0.221 0.000 1.242 187 R CB -1.164 29.037 30.300 -0.164 0.000 1.316 187 R HN 1.016 nan 8.270 nan 0.000 0.585 188 Q N -0.699 118.957 119.800 -0.240 0.000 2.295 188 Q HA 0.682 5.021 4.340 -0.001 0.000 0.259 188 Q C 1.097 177.026 176.000 -0.119 0.000 0.966 188 Q CA 0.074 55.746 55.803 -0.219 0.000 0.763 188 Q CB 0.618 29.148 28.738 -0.346 0.000 1.283 188 Q HN 0.987 nan 8.270 nan 0.000 0.445 189 V N 1.046 120.909 119.914 -0.085 0.000 2.392 189 V HA -0.077 4.043 4.120 -0.001 0.000 0.249 189 V C 2.181 178.264 176.094 -0.019 0.000 1.059 189 V CA 3.696 65.973 62.300 -0.038 0.000 1.051 189 V CB -1.083 30.721 31.823 -0.032 0.000 0.658 189 V HN 1.070 nan 8.190 nan 0.000 0.455 190 E N 0.086 120.261 120.200 -0.041 0.000 2.077 190 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 190 E C 1.744 178.348 176.600 0.007 0.000 0.989 190 E CA 1.541 57.927 56.400 -0.024 0.000 0.800 190 E CB -0.466 29.205 29.700 -0.050 0.000 0.746 190 E HN 0.652 nan 8.360 nan 0.000 0.452 191 L N 1.410 122.634 121.223 0.002 0.000 2.645 191 L HA 0.204 4.544 4.340 -0.001 0.000 0.234 191 L C 2.172 179.153 176.870 0.185 0.000 1.165 191 L CA 0.629 55.531 54.840 0.103 0.000 0.944 191 L CB -0.080 42.039 42.059 0.099 0.000 1.149 191 L HN 0.153 nan 8.230 nan 0.000 0.446 192 S N -0.729 115.048 115.700 0.128 0.000 2.359 192 S HA -0.192 4.278 4.470 -0.001 0.000 0.224 192 S C 1.968 176.694 174.600 0.210 0.000 1.035 192 S CA 1.982 60.285 58.200 0.172 0.000 1.018 192 S CB -0.206 63.057 63.200 0.106 0.000 0.876 192 S HN 0.524 nan 8.310 nan 0.000 0.448 193 T N 2.344 116.997 114.554 0.164 0.000 2.833 193 T HA 0.006 4.355 4.350 -0.001 0.000 0.269 193 T C 1.761 176.597 174.700 0.227 0.000 1.054 193 T CA 1.127 63.325 62.100 0.163 0.000 1.135 193 T CB -0.269 68.674 68.868 0.126 0.000 0.869 193 T HN 0.339 nan 8.240 nan 0.000 0.466 194 M N -0.385 119.384 119.600 0.280 0.000 2.123 194 M HA 0.010 4.489 4.480 -0.001 0.000 0.263 194 M C 2.202 178.717 176.300 0.359 0.000 1.069 194 M CA 1.430 56.959 55.300 0.383 0.000 1.133 194 M CB -0.462 32.369 32.600 0.384 0.000 1.356 194 M HN 0.197 nan 8.290 nan 0.000 0.415 195 Y N 1.604 122.039 120.300 0.225 0.000 2.165 195 Y HA -0.324 4.225 4.550 -0.001 0.000 0.286 195 Y C 2.642 178.611 175.900 0.114 0.000 1.155 195 Y CA 2.672 60.876 58.100 0.173 0.000 1.164 195 Y CB -0.799 37.766 38.460 0.176 0.000 0.978 195 Y HN 0.192 nan 8.280 nan 0.000 0.513 196 R N -0.120 120.402 120.500 0.036 0.000 2.115 196 R HA -0.160 4.179 4.340 -0.001 0.000 0.230 196 R C 2.284 178.524 176.300 -0.100 0.000 1.111 196 R CA 1.833 57.880 56.100 -0.089 0.000 0.976 196 R CB -1.972 28.347 30.300 0.033 0.000 0.870 196 R HN 0.756 nan 8.270 nan 0.000 0.445 197 H N 0.052 119.065 119.070 -0.095 0.000 2.317 197 H HA 0.127 4.683 4.556 -0.001 0.000 0.304 197 H C 2.106 177.316 175.328 -0.196 0.000 1.067 197 H CA 1.826 57.788 56.048 -0.143 0.000 1.352 197 H CB -0.132 29.522 29.762 -0.179 0.000 1.398 197 H HN 0.425 nan 8.280 nan 0.000 0.510 198 M N 0.791 120.374 119.600 -0.027 0.000 2.159 198 M HA -0.136 4.344 4.480 -0.001 0.000 0.263 198 M C 2.712 178.912 176.300 -0.166 0.000 1.063 198 M CA 1.882 57.159 55.300 -0.038 0.000 1.110 198 M CB -0.471 32.164 32.600 0.059 0.000 1.374 198 M HN 0.458 nan 8.290 nan 0.000 0.411 199 E N 1.290 121.310 120.200 -0.299 0.000 2.187 199 E HA -0.243 4.106 4.350 -0.001 0.000 0.199 199 E C 2.000 178.405 176.600 -0.326 0.000 1.004 199 E CA 2.285 58.473 56.400 -0.353 0.000 0.813 199 E CB -1.183 28.221 29.700 -0.492 0.000 0.736 199 E HN 0.729 nan 8.360 nan 0.000 0.468 200 K N 0.055 120.183 120.400 -0.452 0.000 2.417 200 K HA 0.147 4.467 4.320 -0.001 0.000 0.196 200 K C 1.348 177.449 176.600 -0.831 0.000 1.023 200 K CA 0.762 56.679 56.287 -0.617 0.000 1.122 200 K CB -0.254 31.811 32.500 -0.724 0.000 0.850 200 K HN 0.730 nan 8.250 nan 0.000 0.521 201 H N -1.148 117.765 119.070 -0.263 0.000 3.680 201 H HA 0.166 4.721 4.556 -0.001 0.000 0.260 201 H C -0.372 174.846 175.328 -0.184 0.000 1.183 201 H CA -0.714 55.192 56.048 -0.237 0.000 1.159 201 H CB 0.376 30.015 29.762 -0.204 0.000 1.567 201 H HN 0.265 nan 8.280 nan 0.000 0.648 202 N N 1.566 120.249 118.700 -0.027 0.000 2.353 202 N HA -0.070 4.670 4.740 -0.001 0.000 0.248 202 N C -0.296 175.170 175.510 -0.073 0.000 1.240 202 N CA 0.699 53.785 53.050 0.060 0.000 0.862 202 N CB 0.455 38.980 38.487 0.063 0.000 1.086 202 N HN 0.139 nan 8.380 nan 0.000 0.453 203 Y N 0.517 120.784 120.300 -0.053 0.000 2.403 203 Y HA 0.167 4.717 4.550 -0.001 0.000 0.323 203 Y C 1.721 177.577 175.900 -0.073 0.000 1.226 203 Y CA -0.647 57.391 58.100 -0.103 0.000 1.235 203 Y CB 0.884 39.215 38.460 -0.214 0.000 1.248 203 Y HN 0.422 nan 8.280 nan 0.000 0.489 204 E N 0.449 120.680 120.200 0.051 0.000 2.208 204 E HA -0.037 4.312 4.350 -0.001 0.000 0.193 204 E C 0.073 176.701 176.600 0.047 0.000 0.988 204 E CA 0.886 57.308 56.400 0.037 0.000 0.828 204 E CB -0.019 29.689 29.700 0.012 0.000 0.763 204 E HN 0.519 nan 8.360 nan 0.000 0.478 205 S N -2.170 113.543 115.700 0.021 0.000 2.607 205 S HA 0.646 5.115 4.470 -0.001 0.000 0.273 205 S C 0.676 175.167 174.600 -0.182 0.000 1.148 205 S CA -0.297 57.886 58.200 -0.027 0.000 0.833 205 S CB 1.775 64.979 63.200 0.007 0.000 1.130 205 S HN -0.029 nan 8.310 nan 0.000 0.470 206 A N 1.525 124.207 122.820 -0.231 0.000 1.902 206 A HA 0.255 4.574 4.320 -0.001 0.000 0.217 206 A C 2.340 179.724 177.584 -0.334 0.000 1.181 206 A CA 2.020 53.827 52.037 -0.384 0.000 0.623 206 A CB -1.659 17.201 19.000 -0.233 0.000 0.818 206 A HN 1.614 nan 8.150 nan 0.000 0.443 207 A N 0.005 122.719 122.820 -0.176 0.000 1.883 207 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 207 A C 1.911 179.386 177.584 -0.182 0.000 1.186 207 A CA 1.846 53.809 52.037 -0.123 0.000 0.624 207 A CB -0.622 18.370 19.000 -0.013 0.000 0.822 207 A HN 0.663 nan 8.150 nan 0.000 0.444 208 E N -0.379 119.714 120.200 -0.178 0.000 2.106 208 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 208 E C 2.298 178.611 176.600 -0.478 0.000 0.984 208 E CA 0.880 57.183 56.400 -0.162 0.000 0.806 208 E CB -0.286 29.434 29.700 0.033 0.000 0.750 208 E HN 0.635 nan 8.360 nan 0.000 0.458 209 A N 1.220 123.524 122.820 -0.861 0.000 1.898 209 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 209 A C 2.182 179.133 177.584 -1.054 0.000 1.181 209 A CA 0.970 52.081 52.037 -1.543 0.000 0.620 209 A CB -0.533 17.177 19.000 -2.150 0.000 0.819 209 A HN 0.122 nan 8.150 nan 0.000 0.442 210 I N -0.753 119.374 120.570 -0.739 0.000 2.226 210 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 210 I C 2.739 178.714 176.117 -0.236 0.000 1.100 210 I CA 1.770 62.877 61.300 -0.322 0.000 1.374 210 I CB -0.266 37.666 38.000 -0.113 0.000 1.057 210 I HN 0.389 nan 8.210 nan 0.000 0.413 211 Q N 1.309 120.968 119.800 -0.235 0.000 2.124 211 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 211 Q C 2.156 178.054 176.000 -0.170 0.000 0.977 211 Q CA 2.097 57.811 55.803 -0.148 0.000 0.850 211 Q CB -0.288 28.388 28.738 -0.103 0.000 0.901 211 Q HN 0.491 nan 8.270 nan 0.000 0.429 212 A N -0.680 121.973 122.820 -0.279 0.000 1.933 212 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 212 A C 2.236 179.685 177.584 -0.227 0.000 1.175 212 A CA 1.577 53.463 52.037 -0.252 0.000 0.628 212 A CB -0.718 18.038 19.000 -0.407 0.000 0.814 212 A HN 0.271 nan 8.150 nan 0.000 0.444 213 V N 0.084 119.851 119.914 -0.244 0.000 2.358 213 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 213 V C 2.637 178.676 176.094 -0.092 0.000 1.047 213 V CA 2.226 64.435 62.300 -0.151 0.000 1.035 213 V CB -0.806 30.966 31.823 -0.084 0.000 0.658 213 V HN 0.722 nan 8.190 nan 0.000 0.452 214 R N 0.340 120.791 120.500 -0.082 0.000 2.120 214 R HA -0.171 4.168 4.340 -0.001 0.000 0.234 214 R C 1.424 177.697 176.300 -0.045 0.000 1.123 214 R CA 1.896 57.968 56.100 -0.047 0.000 0.975 214 R CB -0.224 30.052 30.300 -0.040 0.000 0.866 214 R HN 0.466 nan 8.270 nan 0.000 0.446 215 D N 0.499 120.860 120.400 -0.066 0.000 2.328 215 D HA 0.016 4.656 4.640 -0.001 0.000 0.226 215 D C -0.202 176.060 176.300 -0.063 0.000 1.066 215 D CA 0.189 54.157 54.000 -0.053 0.000 0.861 215 D CB 0.149 40.918 40.800 -0.051 0.000 0.912 215 D HN 0.252 nan 8.370 nan 0.000 0.521 216 N N -0.715 117.935 118.700 -0.084 0.000 2.741 216 N HA -0.216 4.523 4.740 -0.001 0.000 0.250 216 N C 1.088 176.482 175.510 -0.194 0.000 1.115 216 N CA 1.245 54.230 53.050 -0.108 0.000 0.724 216 N CB -1.452 37.014 38.487 -0.035 0.000 1.090 216 N HN 0.492 nan 8.380 nan 0.000 0.558 217 K N -0.385 119.898 120.400 -0.195 0.000 2.334 217 K HA 0.303 4.622 4.320 -0.001 0.000 0.195 217 K C 0.641 177.071 176.600 -0.282 0.000 1.045 217 K CA 0.898 57.073 56.287 -0.188 0.000 1.004 217 K CB 0.565 33.016 32.500 -0.081 0.000 0.837 217 K HN 0.204 nan 8.250 nan 0.000 0.510 218 L N 0.398 121.417 121.223 -0.341 0.000 2.409 218 L HA 0.446 4.785 4.340 -0.001 0.000 0.272 218 L C 0.436 177.050 176.870 -0.427 0.000 0.980 218 L CA -0.784 53.843 54.840 -0.355 0.000 0.826 218 L CB 1.902 43.803 42.059 -0.265 0.000 1.268 218 L HN 0.281 nan 8.230 nan 0.000 0.407 219 H N 3.720 122.608 119.070 -0.303 0.000 2.448 219 H HA 0.464 5.019 4.556 -0.001 0.000 0.292 219 H C 0.069 175.219 175.328 -0.297 0.000 1.035 219 H CA 0.834 56.607 56.048 -0.458 0.000 1.349 219 H CB 0.485 29.552 29.762 -1.159 0.000 1.425 219 H HN 0.579 nan 8.280 nan 0.000 0.539 220 A N 0.680 123.460 122.820 -0.066 0.000 2.488 220 A HA 0.424 4.743 4.320 -0.001 0.000 0.298 220 A C -1.877 175.861 177.584 0.256 0.000 1.044 220 A CA -0.562 51.563 52.037 0.147 0.000 0.693 220 A CB 1.630 20.786 19.000 0.259 0.000 1.272 220 A HN 0.085 nan 8.150 nan 0.000 0.402 221 F N 3.453 123.449 119.950 0.077 0.000 2.460 221 F HA 0.665 5.191 4.527 -0.001 0.000 0.341 221 F C -0.895 175.015 175.800 0.184 0.000 1.130 221 F CA -1.646 56.399 58.000 0.075 0.000 0.962 221 F CB 0.922 39.904 39.000 -0.030 0.000 1.171 221 F HN 0.443 nan 8.300 nan 0.000 0.436 222 I N 6.984 127.577 120.570 0.038 0.000 2.312 222 I HA 0.233 4.402 4.170 -0.001 0.000 0.291 222 I C -0.485 175.575 176.117 -0.095 0.000 1.031 222 I CA -0.083 61.248 61.300 0.051 0.000 1.293 222 I CB 0.598 38.724 38.000 0.211 0.000 1.403 222 I HN 0.647 nan 8.210 nan 0.000 0.484 223 W N 5.219 126.259 121.300 -0.433 0.000 2.874 223 W HA 0.212 4.871 4.660 -0.000 0.000 0.403 223 W C -1.232 175.147 176.519 -0.233 0.000 1.144 223 W CA -0.705 56.370 57.345 -0.450 0.000 1.175 223 W CB 1.625 30.514 29.460 -0.952 0.000 1.483 223 W HN 0.248 nan 8.180 nan 0.000 0.591 224 D N 1.662 121.557 120.400 -0.842 0.000 2.458 224 D HA 0.002 4.642 4.640 -0.001 0.000 0.243 224 D C 1.509 177.669 176.300 -0.233 0.000 1.146 224 D CA 0.909 54.556 54.000 -0.589 0.000 0.877 224 D CB 1.652 42.073 40.800 -0.631 0.000 1.176 224 D HN 0.374 nan 8.370 nan 0.000 0.461 225 S N 2.086 117.655 115.700 -0.219 0.000 2.399 225 S HA -0.174 4.295 4.470 -0.001 0.000 0.231 225 S C 1.903 176.501 174.600 -0.004 0.000 1.022 225 S CA 0.785 58.925 58.200 -0.100 0.000 0.983 225 S CB -0.101 63.009 63.200 -0.150 0.000 0.803 225 S HN 0.519 nan 8.310 nan 0.000 0.480 226 A N 1.333 124.138 122.820 -0.025 0.000 1.940 226 A HA 0.051 4.370 4.320 -0.001 0.000 0.219 226 A C 2.374 180.156 177.584 0.329 0.000 1.176 226 A CA 1.768 53.898 52.037 0.155 0.000 0.631 226 A CB -0.924 18.198 19.000 0.203 0.000 0.814 226 A HN 0.473 nan 8.150 nan 0.000 0.446 227 V N -0.244 119.870 119.914 0.335 0.000 2.379 227 V HA -0.122 3.997 4.120 -0.001 0.000 0.243 227 V C 2.494 178.815 176.094 0.379 0.000 1.035 227 V CA 1.463 64.015 62.300 0.421 0.000 1.035 227 V CB -0.640 31.480 31.823 0.495 0.000 0.673 227 V HN 0.541 nan 8.190 nan 0.000 0.457 228 L N -0.158 121.241 121.223 0.293 0.000 2.083 228 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 228 L C 2.535 179.511 176.870 0.176 0.000 1.083 228 L CA 1.655 56.638 54.840 0.237 0.000 0.752 228 L CB -0.636 41.523 42.059 0.167 0.000 0.899 228 L HN 0.410 nan 8.230 nan 0.000 0.433 229 E N -0.412 119.882 120.200 0.156 0.000 2.150 229 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 229 E C 1.971 178.654 176.600 0.139 0.000 0.985 229 E CA 1.013 57.484 56.400 0.119 0.000 0.814 229 E CB -0.079 29.678 29.700 0.095 0.000 0.752 229 E HN 0.368 nan 8.360 nan 0.000 0.466 230 F N 2.408 122.407 119.950 0.083 0.000 2.084 230 F HA -0.145 4.382 4.527 -0.001 0.000 0.296 230 F C 2.153 177.999 175.800 0.076 0.000 1.111 230 F CA 1.314 59.359 58.000 0.075 0.000 1.224 230 F CB 0.045 39.097 39.000 0.087 0.000 0.991 230 F HN -0.158 nan 8.300 nan 0.000 0.471 231 E N 0.731 120.963 120.200 0.053 0.000 2.058 231 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 231 E C 2.398 178.943 176.600 -0.093 0.000 0.997 231 E CA 1.394 57.773 56.400 -0.036 0.000 0.801 231 E CB -0.941 28.845 29.700 0.144 0.000 0.746 231 E HN 0.493 nan 8.360 nan 0.000 0.450 232 A N 0.880 123.691 122.820 -0.016 0.000 1.972 232 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 232 A C 2.380 179.920 177.584 -0.073 0.000 1.169 232 A CA 1.591 53.617 52.037 -0.018 0.000 0.635 232 A CB -0.284 18.732 19.000 0.028 0.000 0.810 232 A HN 0.142 nan 8.150 nan 0.000 0.446 233 S N -0.475 115.149 115.700 -0.127 0.000 2.522 233 S HA -0.030 4.439 4.470 -0.001 0.000 0.227 233 S C 1.669 176.128 174.600 -0.234 0.000 0.986 233 S CA 0.689 58.797 58.200 -0.153 0.000 0.929 233 S CB 0.011 63.132 63.200 -0.132 0.000 0.769 233 S HN 0.579 nan 8.310 nan 0.000 0.529 234 Q N 0.650 120.254 119.800 -0.325 0.000 2.352 234 Q HA 0.246 4.585 4.340 -0.001 0.000 0.212 234 Q C -0.171 175.736 176.000 -0.154 0.000 0.888 234 Q CA 0.521 56.140 55.803 -0.305 0.000 0.934 234 Q CB 0.372 28.819 28.738 -0.485 0.000 1.093 234 Q HN 0.405 nan 8.270 nan 0.000 0.523 235 K N 0.349 120.679 120.400 -0.117 0.000 2.507 235 K HA 0.268 4.587 4.320 -0.001 0.000 0.253 235 K C 0.316 176.892 176.600 -0.039 0.000 0.969 235 K CA -0.325 55.928 56.287 -0.057 0.000 0.908 235 K CB 1.359 33.837 32.500 -0.037 0.000 1.127 235 K HN -0.065 nan 8.250 nan 0.000 0.437 236 c N 1.172 119.754 118.600 -0.030 0.000 2.422 236 c HA -0.110 4.460 4.570 -0.001 0.000 0.286 236 c C 1.713 175.800 174.090 -0.005 0.000 1.412 236 c CA 0.682 57.000 56.329 -0.019 0.000 1.786 236 c CB -0.858 41.643 42.510 -0.014 0.000 1.835 236 c HN 0.839 nan 8.230 nan 0.000 0.533 237 D N 0.217 120.616 120.400 -0.002 0.000 2.349 237 D HA 0.057 4.697 4.640 -0.001 0.000 0.215 237 D C 0.457 176.766 176.300 0.015 0.000 1.016 237 D CA 0.450 54.455 54.000 0.007 0.000 0.870 237 D CB 0.019 40.823 40.800 0.007 0.000 0.917 237 D HN 0.414 nan 8.370 nan 0.000 0.524 238 L N 0.997 122.227 121.223 0.012 0.000 2.346 238 L HA 0.546 4.885 4.340 -0.001 0.000 0.274 238 L C -0.200 176.688 176.870 0.029 0.000 1.007 238 L CA -1.225 53.632 54.840 0.027 0.000 0.818 238 L CB 2.324 44.400 42.059 0.028 0.000 1.284 238 L HN -0.126 nan 8.230 nan 0.000 0.424 239 V N -1.181 118.762 119.914 0.048 0.000 3.130 239 V HA 0.850 4.969 4.120 -0.001 0.000 0.310 239 V C -0.311 175.824 176.094 0.069 0.000 1.158 239 V CA -0.556 61.773 62.300 0.048 0.000 1.029 239 V CB 1.979 33.829 31.823 0.044 0.000 1.057 239 V HN 0.819 nan 8.190 nan 0.000 0.436 240 T N -2.117 112.476 114.554 0.065 0.000 2.942 240 T HA 0.474 4.823 4.350 -0.001 0.000 0.289 240 T C 1.090 175.832 174.700 0.071 0.000 1.044 240 T CA 0.179 62.326 62.100 0.078 0.000 1.023 240 T CB 1.307 70.218 68.868 0.071 0.000 1.123 240 T HN 1.390 nan 8.240 nan 0.000 0.512 241 T N -2.050 112.555 114.554 0.084 0.000 2.962 241 T HA 0.247 4.597 4.350 -0.001 0.000 0.270 241 T C 1.923 176.658 174.700 0.058 0.000 1.088 241 T CA 1.167 63.311 62.100 0.074 0.000 1.127 241 T CB -0.900 68.023 68.868 0.092 0.000 0.883 241 T HN 1.784 nan 8.240 nan 0.000 0.493 242 G N 0.678 109.510 108.800 0.054 0.000 2.358 242 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.224 242 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.224 242 G C 0.136 175.053 174.900 0.028 0.000 1.073 242 G CA 0.550 45.672 45.100 0.036 0.000 0.635 242 G HN 1.131 nan 8.290 nan 0.000 0.509 243 E N 0.684 120.912 120.200 0.046 0.000 2.231 243 E HA 0.753 5.103 4.350 -0.001 0.000 0.277 243 E C -0.470 176.154 176.600 0.040 0.000 0.999 243 E CA -0.551 55.873 56.400 0.041 0.000 0.827 243 E CB 1.244 30.980 29.700 0.061 0.000 1.101 243 E HN 0.704 nan 8.360 nan 0.000 0.393 244 L N 2.794 124.001 121.223 -0.028 0.000 2.259 244 L HA 0.314 4.653 4.340 -0.001 0.000 0.288 244 L C 0.820 177.642 176.870 -0.081 0.000 1.051 244 L CA -0.366 54.391 54.840 -0.139 0.000 0.824 244 L CB 0.252 42.186 42.059 -0.208 0.000 1.206 244 L HN 0.782 nan 8.230 nan 0.000 0.429 245 F N 2.157 122.111 119.950 0.006 0.000 2.802 245 F HA 0.367 4.893 4.527 -0.001 0.000 0.300 245 F C -0.023 175.846 175.800 0.115 0.000 1.168 245 F CA -0.535 57.493 58.000 0.046 0.000 1.433 245 F CB -0.385 38.652 39.000 0.061 0.000 1.115 245 F HN 0.196 nan 8.300 nan 0.000 0.582 246 F N 0.813 120.492 119.950 -0.452 0.000 2.690 246 F HA 0.648 5.174 4.527 -0.001 0.000 0.311 246 F C -0.712 174.835 175.800 -0.423 0.000 1.111 246 F CA -1.329 56.438 58.000 -0.389 0.000 1.003 246 F CB 0.630 39.281 39.000 -0.582 0.000 1.283 246 F HN 0.028 nan 8.300 nan 0.000 0.442 247 R N 2.318 122.159 120.500 -1.098 0.000 2.532 247 R HA 0.935 5.275 4.340 -0.001 0.000 0.295 247 R C -0.876 174.751 176.300 -1.121 0.000 0.968 247 R CA -0.106 55.468 56.100 -0.877 0.000 0.916 247 R CB 1.059 31.033 30.300 -0.543 0.000 1.124 247 R HN 1.460 nan 8.270 nan 0.000 0.463 248 S N -0.374 114.884 115.700 -0.736 0.000 2.570 248 S HA 0.831 5.301 4.470 -0.001 0.000 0.270 248 S C -0.054 174.236 174.600 -0.517 0.000 1.149 248 S CA -0.254 57.596 58.200 -0.583 0.000 0.837 248 S CB 1.709 64.627 63.200 -0.470 0.000 1.124 248 S HN 1.554 nan 8.310 nan 0.000 0.465 249 G N 0.109 108.647 108.800 -0.436 0.000 2.511 249 G HA2 0.699 4.658 3.960 -0.001 0.000 0.318 249 G HA3 0.699 4.658 3.960 -0.001 0.000 0.318 249 G C -1.337 173.286 174.900 -0.462 0.000 1.210 249 G CA -1.046 43.758 45.100 -0.492 0.000 0.969 249 G HN 0.618 nan 8.290 nan 0.000 0.484 250 F N 0.120 119.653 119.950 -0.695 0.000 2.421 250 F HA 0.630 5.156 4.527 -0.001 0.000 0.337 250 F C 0.943 176.226 175.800 -0.861 0.000 1.105 250 F CA -0.619 56.873 58.000 -0.846 0.000 1.049 250 F CB 2.501 40.726 39.000 -1.291 0.000 1.139 250 F HN 0.651 nan 8.300 nan 0.000 0.479 251 G N 2.943 111.653 108.800 -0.149 0.000 2.680 251 G HA2 0.577 4.536 3.960 -0.001 0.000 0.290 251 G HA3 0.577 4.536 3.960 -0.001 0.000 0.290 251 G C -1.416 173.755 174.900 0.451 0.000 1.355 251 G CA -0.793 44.409 45.100 0.169 0.000 0.903 251 G HN 0.315 nan 8.290 nan 0.000 0.474 252 I N 0.976 121.810 120.570 0.439 0.000 2.474 252 I HA 0.403 4.573 4.170 -0.001 0.000 0.287 252 I C 1.040 177.275 176.117 0.198 0.000 1.048 252 I CA -0.241 61.227 61.300 0.280 0.000 1.383 252 I CB 0.797 38.906 38.000 0.181 0.000 1.412 252 I HN 0.491 nan 8.210 nan 0.000 0.531 253 G N 6.528 115.360 108.800 0.054 0.000 2.379 253 G HA2 0.722 4.681 3.960 -0.001 0.000 0.327 253 G HA3 0.722 4.681 3.960 -0.001 0.000 0.327 253 G C -0.697 174.131 174.900 -0.119 0.000 1.145 253 G CA -0.514 44.493 45.100 -0.155 0.000 0.905 253 G HN 0.504 nan 8.290 nan 0.000 0.466 254 M N 0.659 120.174 119.600 -0.142 0.000 2.618 254 M HA 0.448 4.928 4.480 -0.001 0.000 0.281 254 M C 0.103 176.362 176.300 -0.069 0.000 1.267 254 M CA -0.813 54.472 55.300 -0.026 0.000 0.845 254 M CB 2.799 35.458 32.600 0.098 0.000 1.732 254 M HN 0.382 nan 8.290 nan 0.000 0.461 255 R N 1.087 121.582 120.500 -0.010 0.000 2.679 255 R HA 0.274 4.614 4.340 -0.001 0.000 0.269 255 R C -0.299 175.973 176.300 -0.048 0.000 1.076 255 R CA -0.495 55.581 56.100 -0.041 0.000 1.160 255 R CB 0.466 30.759 30.300 -0.013 0.000 1.054 255 R HN 0.415 nan 8.270 nan 0.000 0.507 256 K N 2.191 122.558 120.400 -0.055 0.000 2.485 256 K HA -0.107 4.212 4.320 -0.001 0.000 0.277 256 K C -0.172 176.397 176.600 -0.051 0.000 0.990 256 K CA 0.689 56.946 56.287 -0.049 0.000 0.994 256 K CB 0.179 32.653 32.500 -0.044 0.000 0.906 256 K HN 0.678 nan 8.250 nan 0.000 0.488 257 D N 0.223 120.594 120.400 -0.049 0.000 2.772 257 D HA -0.164 4.476 4.640 -0.001 0.000 0.233 257 D C -0.085 176.151 176.300 -0.107 0.000 1.143 257 D CA 0.899 54.860 54.000 -0.065 0.000 0.700 257 D CB -0.927 39.836 40.800 -0.061 0.000 1.076 257 D HN 0.501 nan 8.370 nan 0.000 0.430 258 S N 0.697 116.334 115.700 -0.106 0.000 2.592 258 S HA 0.363 4.832 4.470 -0.001 0.000 0.271 258 S C -0.915 173.525 174.600 -0.267 0.000 1.326 258 S CA -0.909 57.170 58.200 -0.202 0.000 1.024 258 S CB 1.546 64.716 63.200 -0.050 0.000 0.921 258 S HN -0.022 nan 8.310 nan 0.000 0.527 259 P HA 0.113 nan 4.420 nan 0.000 0.249 259 P C 0.514 177.610 177.300 -0.341 0.000 1.229 259 P CA 0.370 63.190 63.100 -0.467 0.000 0.788 259 P CB 0.071 31.402 31.700 -0.615 0.000 1.072 260 W N 0.404 121.688 121.300 -0.026 0.000 2.907 260 W HA 0.269 4.928 4.660 -0.001 0.000 0.271 260 W C 2.023 178.547 176.519 0.007 0.000 1.253 260 W CA -0.180 57.155 57.345 -0.017 0.000 1.501 260 W CB -0.713 28.706 29.460 -0.069 0.000 1.047 260 W HN 0.045 nan 8.180 nan 0.000 0.610 261 K N 1.335 121.852 120.400 0.195 0.000 2.034 261 K HA -0.337 3.983 4.320 -0.001 0.000 0.214 261 K C 2.438 179.113 176.600 0.126 0.000 1.051 261 K CA 3.300 59.672 56.287 0.142 0.000 0.931 261 K CB -0.357 32.197 32.500 0.089 0.000 0.715 261 K HN 0.124 nan 8.250 nan 0.000 0.446 262 Q N 1.121 120.979 119.800 0.097 0.000 2.061 262 Q HA -0.209 4.130 4.340 -0.001 0.000 0.204 262 Q C 1.810 177.871 176.000 0.102 0.000 0.984 262 Q CA 2.043 57.897 55.803 0.085 0.000 0.846 262 Q CB -1.010 27.764 28.738 0.059 0.000 0.902 262 Q HN 0.503 nan 8.270 nan 0.000 0.421 263 N N -0.014 118.761 118.700 0.125 0.000 2.270 263 N HA -0.068 4.672 4.740 -0.001 0.000 0.181 263 N C 1.885 177.476 175.510 0.135 0.000 1.016 263 N CA 1.416 54.544 53.050 0.131 0.000 0.870 263 N CB -0.039 38.547 38.487 0.166 0.000 0.979 263 N HN 0.386 nan 8.380 nan 0.000 0.431 264 V N 0.807 120.816 119.914 0.157 0.000 2.307 264 V HA -0.145 3.974 4.120 -0.001 0.000 0.245 264 V C 2.220 178.389 176.094 0.126 0.000 1.045 264 V CA 1.446 63.830 62.300 0.141 0.000 1.024 264 V CB -0.555 31.357 31.823 0.149 0.000 0.651 264 V HN 0.243 nan 8.190 nan 0.000 0.449 265 S N -0.134 115.645 115.700 0.132 0.000 2.402 265 S HA -0.140 4.329 4.470 -0.001 0.000 0.229 265 S C 2.184 176.855 174.600 0.119 0.000 1.021 265 S CA 1.736 60.017 58.200 0.134 0.000 0.974 265 S CB -0.507 62.769 63.200 0.127 0.000 0.800 265 S HN 0.604 nan 8.310 nan 0.000 0.484 266 L N 0.769 122.052 121.223 0.099 0.000 2.046 266 L HA 0.058 4.398 4.340 -0.001 0.000 0.208 266 L C 2.606 179.516 176.870 0.068 0.000 1.077 266 L CA 2.530 57.419 54.840 0.081 0.000 0.747 266 L CB -1.881 40.219 42.059 0.069 0.000 0.896 266 L HN 0.522 nan 8.230 nan 0.000 0.432 267 S N -1.202 114.533 115.700 0.057 0.000 2.368 267 S HA -0.128 4.342 4.470 -0.001 0.000 0.224 267 S C 2.174 176.786 174.600 0.020 0.000 1.029 267 S CA 1.489 59.698 58.200 0.014 0.000 0.988 267 S CB -0.480 62.716 63.200 -0.006 0.000 0.838 267 S HN 0.638 nan 8.310 nan 0.000 0.462 268 I N 1.227 121.836 120.570 0.065 0.000 2.286 268 I HA -0.148 4.022 4.170 -0.001 0.000 0.248 268 I C 2.333 178.529 176.117 0.131 0.000 1.115 268 I CA 0.856 62.202 61.300 0.075 0.000 1.392 268 I CB -0.342 37.752 38.000 0.156 0.000 1.065 268 I HN 0.350 nan 8.210 nan 0.000 0.418 269 L N 1.808 123.138 121.223 0.179 0.000 2.012 269 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 269 L C 2.763 179.737 176.870 0.172 0.000 1.073 269 L CA 2.829 57.799 54.840 0.218 0.000 0.748 269 L CB -1.125 41.024 42.059 0.151 0.000 0.891 269 L HN 0.157 nan 8.230 nan 0.000 0.431 270 K N -0.919 119.540 120.400 0.099 0.000 2.063 270 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 270 K C 2.155 178.803 176.600 0.079 0.000 1.048 270 K CA 1.978 58.306 56.287 0.069 0.000 0.928 270 K CB -1.596 30.915 32.500 0.018 0.000 0.713 270 K HN 0.601 nan 8.250 nan 0.000 0.442 271 S N -0.005 115.728 115.700 0.056 0.000 2.402 271 S HA -0.105 4.364 4.470 -0.001 0.000 0.229 271 S C 1.892 176.571 174.600 0.132 0.000 1.021 271 S CA 0.708 58.969 58.200 0.102 0.000 0.974 271 S CB -0.308 62.957 63.200 0.108 0.000 0.800 271 S HN 0.680 nan 8.310 nan 0.000 0.484 272 H N 1.218 120.390 119.070 0.170 0.000 2.470 272 H HA 0.112 4.668 4.556 -0.001 0.000 0.289 272 H C 1.916 177.325 175.328 0.136 0.000 1.033 272 H CA 0.965 57.114 56.048 0.168 0.000 1.331 272 H CB 0.068 29.935 29.762 0.176 0.000 1.414 272 H HN 0.567 nan 8.280 nan 0.000 0.545 273 E N 0.675 121.014 120.200 0.232 0.000 2.122 273 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 273 E C 1.329 178.002 176.600 0.123 0.000 0.977 273 E CA 0.907 57.399 56.400 0.153 0.000 0.820 273 E CB 0.079 29.849 29.700 0.116 0.000 0.770 273 E HN 0.492 nan 8.360 nan 0.000 0.462 274 N N -0.543 118.231 118.700 0.123 0.000 2.270 274 N HA 0.075 4.814 4.740 -0.001 0.000 0.198 274 N C 1.025 176.607 175.510 0.120 0.000 1.117 274 N CA 0.717 53.830 53.050 0.105 0.000 0.845 274 N CB 0.991 39.529 38.487 0.084 0.000 0.980 274 N HN 0.166 nan 8.380 nan 0.000 0.486 275 G N -0.274 108.610 108.800 0.139 0.000 2.195 275 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.246 275 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.246 275 G C 0.466 175.438 174.900 0.120 0.000 0.984 275 G CA 0.208 45.379 45.100 0.118 0.000 0.633 275 G HN 0.329 nan 8.290 nan 0.000 0.525 276 F N 1.335 121.290 119.950 0.009 0.000 2.102 276 F HA 0.041 4.567 4.527 -0.001 0.000 0.298 276 F C 2.691 178.466 175.800 -0.042 0.000 1.105 276 F CA 2.568 60.551 58.000 -0.028 0.000 1.239 276 F CB -0.123 38.847 39.000 -0.051 0.000 0.991 276 F HN 0.173 nan 8.300 nan 0.000 0.474 277 M N 0.657 120.260 119.600 0.004 0.000 2.117 277 M HA -0.133 4.346 4.480 -0.001 0.000 0.262 277 M C 2.483 178.782 176.300 -0.002 0.000 1.065 277 M CA 2.032 57.300 55.300 -0.052 0.000 1.114 277 M CB -1.954 30.698 32.600 0.087 0.000 1.361 277 M HN 0.394 nan 8.290 nan 0.000 0.408 278 E N 0.802 121.037 120.200 0.058 0.000 2.110 278 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 278 E C 1.615 178.219 176.600 0.007 0.000 0.988 278 E CA 1.762 58.209 56.400 0.078 0.000 0.804 278 E CB -0.903 28.850 29.700 0.089 0.000 0.745 278 E HN 0.556 nan 8.360 nan 0.000 0.458 279 D N 0.110 120.457 120.400 -0.089 0.000 2.178 279 D HA -0.046 4.594 4.640 -0.001 0.000 0.202 279 D C 2.125 178.305 176.300 -0.201 0.000 0.974 279 D CA 0.795 54.711 54.000 -0.141 0.000 0.841 279 D CB -0.061 40.634 40.800 -0.175 0.000 0.953 279 D HN 0.412 nan 8.370 nan 0.000 0.478 280 L N 0.912 121.941 121.223 -0.324 0.000 2.083 280 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 280 L C 1.993 178.924 176.870 0.101 0.000 1.083 280 L CA 0.929 55.595 54.840 -0.289 0.000 0.752 280 L CB -0.241 41.292 42.059 -0.877 0.000 0.899 280 L HN -0.098 nan 8.230 nan 0.000 0.433 281 D N 0.317 120.832 120.400 0.192 0.000 2.117 281 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 281 D C 2.120 178.545 176.300 0.208 0.000 0.982 281 D CA 1.136 55.317 54.000 0.301 0.000 0.828 281 D CB 0.012 40.972 40.800 0.267 0.000 0.967 281 D HN 0.295 nan 8.370 nan 0.000 0.464 282 K N -0.086 120.374 120.400 0.100 0.000 2.288 282 K HA -0.006 4.313 4.320 -0.001 0.000 0.201 282 K C 1.845 178.435 176.600 -0.018 0.000 1.048 282 K CA 0.760 57.091 56.287 0.075 0.000 0.956 282 K CB 0.165 32.679 32.500 0.024 0.000 0.746 282 K HN 0.042 nan 8.250 nan 0.000 0.461 283 T N -0.670 113.781 114.554 -0.171 0.000 2.939 283 T HA -0.032 4.318 4.350 -0.001 0.000 0.254 283 T C 0.992 175.216 174.700 -0.794 0.000 1.041 283 T CA 0.769 62.531 62.100 -0.563 0.000 1.142 283 T CB -0.021 68.401 68.868 -0.742 0.000 0.874 283 T HN 0.376 nan 8.240 nan 0.000 0.452 284 W N 0.018 121.301 121.300 -0.028 0.000 2.975 284 W HA 0.397 5.057 4.660 -0.001 0.000 0.316 284 W C 1.594 178.269 176.519 0.261 0.000 1.131 284 W CA -0.332 57.050 57.345 0.062 0.000 1.624 284 W CB 0.417 29.905 29.460 0.047 0.000 1.038 284 W HN -0.043 nan 8.180 nan 0.000 0.571 285 V N -0.313 119.921 119.914 0.534 0.000 2.950 285 V HA 0.225 4.344 4.120 -0.001 0.000 0.231 285 V C 0.617 176.996 176.094 0.475 0.000 1.205 285 V CA 0.310 62.890 62.300 0.467 0.000 1.239 285 V CB 0.020 32.009 31.823 0.277 0.000 1.050 285 V HN -0.231 nan 8.190 nan 0.000 0.498 286 R N 0.541 121.266 120.500 0.375 0.000 2.312 286 R HA 0.443 4.782 4.340 -0.001 0.000 0.310 286 R C -0.509 175.944 176.300 0.254 0.000 1.064 286 R CA -0.119 56.105 56.100 0.206 0.000 0.983 286 R CB 0.662 31.053 30.300 0.152 0.000 1.139 286 R HN 0.727 nan 8.270 nan 0.000 0.536 287 Y N -0.494 119.864 120.300 0.096 0.000 2.673 287 Y HA 0.179 4.728 4.550 -0.001 0.000 0.289 287 Y C -0.266 175.658 175.900 0.039 0.000 0.975 287 Y CA -0.684 57.445 58.100 0.050 0.000 1.163 287 Y CB 0.583 39.056 38.460 0.023 0.000 1.425 287 Y HN 0.387 nan 8.280 nan 0.000 0.588 288 Q N -0.362 119.265 119.800 -0.289 0.000 2.630 288 Q HA 0.442 4.781 4.340 -0.001 0.000 0.295 288 Q C -1.324 174.570 176.000 -0.176 0.000 0.944 288 Q CA -1.114 54.596 55.803 -0.154 0.000 0.766 288 Q CB 1.961 30.648 28.738 -0.085 0.000 1.471 288 Q HN -0.022 nan 8.270 nan 0.000 0.416 289 E N 0.627 120.771 120.200 -0.094 0.000 2.342 289 E HA 0.261 4.610 4.350 -0.001 0.000 0.257 289 E C 0.154 176.696 176.600 -0.097 0.000 1.150 289 E CA -0.286 56.063 56.400 -0.084 0.000 0.926 289 E CB 0.795 30.469 29.700 -0.044 0.000 1.074 289 E HN 0.814 nan 8.360 nan 0.000 0.449 290 c N 0.573 119.121 118.600 -0.086 0.000 2.679 290 c HA 0.353 4.923 4.570 -0.001 0.000 0.417 290 c C 0.781 174.842 174.090 -0.048 0.000 1.302 290 c CA -0.045 56.234 56.329 -0.083 0.000 1.973 290 c CB -0.229 42.239 42.510 -0.070 0.000 2.715 290 c HN 0.896 nan 8.230 nan 0.000 0.628 291 D N -0.070 120.307 120.400 -0.038 0.000 2.599 291 D HA 0.001 4.640 4.640 -0.001 0.000 0.472 291 D C 0.032 176.334 176.300 0.004 0.000 1.161 291 D CA -0.156 53.837 54.000 -0.010 0.000 1.048 291 D CB -0.876 39.925 40.800 0.001 0.000 1.602 291 D HN 0.569 nan 8.370 nan 0.000 0.380 292 S N 0.000 115.697 115.700 -0.005 0.000 2.498 292 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 292 S CA 0.000 58.210 58.200 0.017 0.000 1.107 292 S CB 0.000 63.217 63.200 0.029 0.000 0.593 292 S HN 0.000 nan 8.310 nan 0.000 0.517