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 3af1_1_A DATA FIRST_RESID 6 DATA SEQUENCE EPSPYVEFDR RQWRALRMST PLALTEEELV GLRGLGEQID LLEVEEVYLP DATA SEQUENCE LARLIHLQVA ARQRLFAATA EFLGEPQQNP DRPVPFIIGV AGSVAVGKST DATA SEQUENCE TARVLQALLA RWDHHPRVDL VTTDGFLYPN AELQRRNLMH RKGFPESYNR DATA SEQUENCE RALMRFVTSV KSGSDYACAP VYSHLHYDII PGAEQVVRHP DILILEGLNV DATA SEQUENCE LQTGPTLMVS DLFDFSLYVD ARIEDIEQWY VSRFLAMRTT AFADPESHFH DATA SEQUENCE HYAAFSDSQA VVAAREIWRT INRPNLVENI LPTRPRATLV LRKDADHSIN DATA SEQUENCE RLRLRKL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.597 176.600 -0.005 0.000 1.382 6 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 6 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 7 P HA 0.688 nan 4.420 nan 0.000 0.310 7 P C -0.914 176.377 177.300 -0.015 0.000 1.309 7 P CA -0.790 62.303 63.100 -0.011 0.000 0.769 7 P CB 1.630 33.320 31.700 -0.017 0.000 1.327 8 S N -0.929 114.757 115.700 -0.023 0.000 2.541 8 S HA 0.468 4.937 4.470 -0.001 0.000 0.271 8 S C -2.296 172.243 174.600 -0.101 0.000 1.133 8 S CA -1.117 57.065 58.200 -0.030 0.000 0.876 8 S CB 1.510 64.736 63.200 0.043 0.000 1.105 8 S HN 0.334 nan 8.310 nan 0.000 0.470 9 P HA 0.131 nan 4.420 nan 0.000 0.236 9 P C -0.514 176.592 177.300 -0.323 0.000 1.177 9 P CA 0.536 63.419 63.100 -0.361 0.000 0.773 9 P CB -0.100 31.250 31.700 -0.583 0.000 0.878 10 Y N -0.893 119.408 120.300 0.001 0.000 2.457 10 Y HA 0.463 5.012 4.550 -0.001 0.000 0.333 10 Y C 0.391 176.297 175.900 0.010 0.000 1.119 10 Y CA -1.336 56.773 58.100 0.014 0.000 1.143 10 Y CB 2.071 40.530 38.460 -0.002 0.000 1.230 10 Y HN -0.366 nan 8.280 nan 0.000 0.469 11 V N 3.336 123.377 119.914 0.211 0.000 2.531 11 V HA 0.369 4.489 4.120 -0.001 0.000 0.301 11 V C -0.837 175.260 176.094 0.005 0.000 1.034 11 V CA -0.578 61.748 62.300 0.044 0.000 0.865 11 V CB 1.473 33.270 31.823 -0.043 0.000 0.995 11 V HN 0.793 nan 8.190 nan 0.000 0.424 12 E N 5.798 125.933 120.200 -0.107 0.000 2.283 12 E HA 0.419 4.768 4.350 -0.001 0.000 0.278 12 E C -1.440 175.025 176.600 -0.226 0.000 1.027 12 E CA -0.094 56.273 56.400 -0.056 0.000 0.843 12 E CB 1.759 31.434 29.700 -0.042 0.000 1.062 12 E HN 0.575 nan 8.360 nan 0.000 0.401 13 F N 0.990 120.978 119.950 0.063 0.000 2.575 13 F HA 0.211 4.737 4.527 -0.002 0.000 0.330 13 F C 0.517 176.349 175.800 0.054 0.000 1.056 13 F CA -1.014 57.050 58.000 0.107 0.000 0.964 13 F CB 1.159 40.305 39.000 0.244 0.000 1.258 13 F HN 0.357 nan 8.300 nan 0.000 0.484 14 D N -0.814 119.750 120.400 0.273 0.000 2.442 14 D HA 0.329 4.968 4.640 -0.001 0.000 0.254 14 D C 0.877 177.317 176.300 0.234 0.000 1.069 14 D CA -0.814 53.297 54.000 0.184 0.000 1.017 14 D CB 0.811 41.680 40.800 0.115 0.000 1.172 14 D HN 0.474 nan 8.370 nan 0.000 0.561 15 R N -0.775 119.819 120.500 0.157 0.000 2.096 15 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 15 R C 2.522 178.947 176.300 0.207 0.000 1.127 15 R CA 2.190 58.396 56.100 0.175 0.000 0.968 15 R CB -0.279 30.088 30.300 0.112 0.000 0.861 15 R HN 0.531 nan 8.270 nan 0.000 0.440 16 R N 0.826 121.423 120.500 0.162 0.000 2.088 16 R HA -0.202 4.137 4.340 -0.001 0.000 0.232 16 R C 2.156 178.561 176.300 0.175 0.000 1.136 16 R CA 2.022 58.206 56.100 0.140 0.000 0.926 16 R CB -1.610 28.753 30.300 0.104 0.000 0.837 16 R HN 0.525 nan 8.270 nan 0.000 0.429 17 Q N -1.193 118.742 119.800 0.225 0.000 2.133 17 Q HA -0.197 4.142 4.340 -0.001 0.000 0.208 17 Q C 2.216 178.419 176.000 0.338 0.000 0.991 17 Q CA 1.941 57.920 55.803 0.292 0.000 0.867 17 Q CB -0.248 28.713 28.738 0.372 0.000 0.911 17 Q HN 0.823 nan 8.270 nan 0.000 0.417 18 W N 2.298 123.688 121.300 0.150 0.000 2.409 18 W HA -0.148 4.512 4.660 0.000 0.000 0.299 18 W C 2.008 178.501 176.519 -0.043 0.000 1.203 18 W CA 1.658 58.978 57.345 -0.041 0.000 1.298 18 W CB -0.020 29.364 29.460 -0.127 0.000 1.127 18 W HN 0.145 nan 8.180 nan 0.000 0.528 19 R N 0.802 121.380 120.500 0.131 0.000 2.148 19 R HA -0.025 4.314 4.340 -0.001 0.000 0.227 19 R C 2.177 178.441 176.300 -0.059 0.000 1.103 19 R CA 1.602 57.722 56.100 0.033 0.000 0.983 19 R CB -1.301 29.059 30.300 0.101 0.000 0.874 19 R HN -0.022 nan 8.270 nan 0.000 0.451 20 A N 1.518 124.318 122.820 -0.033 0.000 2.032 20 A HA -0.098 4.221 4.320 -0.001 0.000 0.221 20 A C 1.813 179.327 177.584 -0.117 0.000 1.165 20 A CA 1.118 53.128 52.037 -0.045 0.000 0.645 20 A CB -0.274 18.727 19.000 0.002 0.000 0.807 20 A HN 0.266 nan 8.150 nan 0.000 0.453 21 L N -0.485 120.591 121.223 -0.245 0.000 2.627 21 L HA 0.121 4.460 4.340 -0.001 0.000 0.233 21 L C 2.112 178.792 176.870 -0.317 0.000 1.144 21 L CA 0.865 55.508 54.840 -0.329 0.000 0.892 21 L CB -0.890 40.822 42.059 -0.577 0.000 1.039 21 L HN 0.485 nan 8.230 nan 0.000 0.442 22 R N -0.426 119.933 120.500 -0.235 0.000 2.120 22 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 22 R C 0.976 177.213 176.300 -0.106 0.000 1.123 22 R CA 0.611 56.616 56.100 -0.159 0.000 0.975 22 R CB 0.127 30.376 30.300 -0.086 0.000 0.866 22 R HN 0.111 nan 8.270 nan 0.000 0.446 23 M N -0.734 118.815 119.600 -0.085 0.000 7.319 23 M HA -0.348 4.131 4.480 -0.001 0.000 0.337 23 M C 1.490 177.777 176.300 -0.020 0.000 0.480 23 M CA 2.377 57.649 55.300 -0.045 0.000 1.311 23 M CB -2.239 30.336 32.600 -0.041 0.000 0.421 23 M HN 0.293 nan 8.290 nan 0.000 0.957 24 S N -0.020 115.679 115.700 -0.002 0.000 2.593 24 S HA 0.082 4.551 4.470 -0.001 0.000 0.217 24 S C 0.309 174.931 174.600 0.037 0.000 0.966 24 S CA 0.678 58.890 58.200 0.020 0.000 0.914 24 S CB -0.538 62.682 63.200 0.032 0.000 0.776 24 S HN 0.644 nan 8.310 nan 0.000 0.523 25 T N 4.913 119.482 114.554 0.024 0.000 2.866 25 T HA 0.199 4.548 4.350 -0.001 0.000 0.293 25 T C -2.502 172.237 174.700 0.064 0.000 1.005 25 T CA -0.622 61.504 62.100 0.044 0.000 1.162 25 T CB 0.245 69.098 68.868 -0.025 0.000 0.968 25 T HN 0.311 nan 8.240 nan 0.000 0.530 26 P HA 0.156 nan 4.420 nan 0.000 0.267 26 P C -0.622 176.727 177.300 0.082 0.000 1.200 26 P CA -0.667 62.494 63.100 0.101 0.000 0.772 26 P CB 0.363 32.151 31.700 0.145 0.000 0.855 27 L N 2.494 123.754 121.223 0.061 0.000 2.276 27 L HA 0.553 4.892 4.340 -0.001 0.000 0.286 27 L C 0.504 177.404 176.870 0.050 0.000 1.024 27 L CA -0.294 54.576 54.840 0.050 0.000 0.826 27 L CB 0.203 42.283 42.059 0.035 0.000 1.211 27 L HN 0.439 nan 8.230 nan 0.000 0.422 28 A N 5.234 128.089 122.820 0.058 0.000 2.423 28 A HA 0.418 4.737 4.320 -0.001 0.000 0.246 28 A C -0.161 177.443 177.584 0.034 0.000 1.278 28 A CA -0.122 51.950 52.037 0.059 0.000 0.903 28 A CB -0.233 18.824 19.000 0.095 0.000 0.997 28 A HN 0.528 nan 8.150 nan 0.000 0.510 29 L N 0.890 122.123 121.223 0.018 0.000 2.356 29 L HA 0.481 4.820 4.340 -0.001 0.000 0.277 29 L C 0.558 177.423 176.870 -0.009 0.000 0.996 29 L CA 0.084 54.922 54.840 -0.002 0.000 0.822 29 L CB 1.936 43.984 42.059 -0.018 0.000 1.256 29 L HN 0.293 nan 8.230 nan 0.000 0.413 30 T N -0.602 113.944 114.554 -0.013 0.000 2.847 30 T HA 0.250 4.599 4.350 -0.001 0.000 0.279 30 T C 0.830 175.515 174.700 -0.026 0.000 0.984 30 T CA -0.296 61.794 62.100 -0.016 0.000 0.988 30 T CB 0.861 69.721 68.868 -0.014 0.000 1.040 30 T HN 0.710 nan 8.240 nan 0.000 0.528 31 E N -0.183 120.002 120.200 -0.025 0.000 2.150 31 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 31 E C 1.982 178.560 176.600 -0.037 0.000 0.985 31 E CA 1.081 57.462 56.400 -0.033 0.000 0.814 31 E CB 0.025 29.707 29.700 -0.029 0.000 0.752 31 E HN 0.910 nan 8.360 nan 0.000 0.466 32 E N 0.840 121.021 120.200 -0.032 0.000 2.106 32 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 32 E C 1.689 178.267 176.600 -0.037 0.000 0.984 32 E CA 1.247 57.627 56.400 -0.033 0.000 0.806 32 E CB 0.075 29.759 29.700 -0.027 0.000 0.750 32 E HN 0.242 nan 8.360 nan 0.000 0.458 33 E N 0.159 120.338 120.200 -0.035 0.000 2.047 33 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 33 E C 2.111 178.681 176.600 -0.050 0.000 0.987 33 E CA 0.899 57.276 56.400 -0.038 0.000 0.799 33 E CB -0.135 29.546 29.700 -0.031 0.000 0.752 33 E HN 0.228 nan 8.360 nan 0.000 0.449 34 L N 0.893 122.081 121.223 -0.058 0.000 2.081 34 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 34 L C 2.146 178.967 176.870 -0.081 0.000 1.080 34 L CA 1.438 56.230 54.840 -0.080 0.000 0.754 34 L CB -0.475 41.533 42.059 -0.084 0.000 0.893 34 L HN -0.028 nan 8.230 nan 0.000 0.433 35 V N 0.038 119.911 119.914 -0.068 0.000 2.343 35 V HA -0.204 3.915 4.120 -0.001 0.000 0.247 35 V C 2.520 178.574 176.094 -0.067 0.000 1.051 35 V CA 1.783 64.042 62.300 -0.069 0.000 1.036 35 V CB -1.336 30.452 31.823 -0.058 0.000 0.654 35 V HN 0.647 nan 8.190 nan 0.000 0.451 36 G N -0.766 108.000 108.800 -0.057 0.000 2.559 36 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.216 36 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.216 36 G C 1.340 176.209 174.900 -0.053 0.000 1.126 36 G CA 0.424 45.494 45.100 -0.051 0.000 0.778 36 G HN 0.531 nan 8.290 nan 0.000 0.543 37 L N -0.905 120.280 121.223 -0.064 0.000 2.554 37 L HA 0.304 4.643 4.340 -0.001 0.000 0.225 37 L C 1.476 178.300 176.870 -0.078 0.000 1.104 37 L CA -0.313 54.487 54.840 -0.066 0.000 0.866 37 L CB 0.144 42.157 42.059 -0.078 0.000 1.047 37 L HN -0.001 nan 8.230 nan 0.000 0.468 38 R N 1.316 121.763 120.500 -0.089 0.000 2.340 38 R HA 0.362 4.702 4.340 -0.001 0.000 0.300 38 R C 0.208 176.448 176.300 -0.100 0.000 1.069 38 R CA -0.092 55.945 56.100 -0.104 0.000 0.984 38 R CB 0.955 31.186 30.300 -0.116 0.000 1.003 38 R HN 0.075 nan 8.270 nan 0.000 0.459 39 G N 2.980 111.718 108.800 -0.103 0.000 2.477 39 G HA2 0.237 4.196 3.960 -0.001 0.000 0.304 39 G HA3 0.237 4.196 3.960 -0.001 0.000 0.304 39 G C -0.824 173.994 174.900 -0.136 0.000 1.175 39 G CA -0.827 44.211 45.100 -0.103 0.000 0.907 39 G HN 0.526 nan 8.290 nan 0.000 0.509 40 L N 1.093 122.237 121.223 -0.132 0.000 2.628 40 L HA 0.346 4.685 4.340 -0.001 0.000 0.274 40 L C 1.546 178.303 176.870 -0.189 0.000 1.209 40 L CA 2.156 56.903 54.840 -0.154 0.000 0.930 40 L CB 0.255 42.223 42.059 -0.152 0.000 1.183 40 L HN 1.357 nan 8.230 nan 0.000 0.492 41 G N 2.423 111.078 108.800 -0.241 0.000 2.195 41 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.246 41 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.246 41 G C 0.321 174.841 174.900 -0.632 0.000 0.984 41 G CA 0.037 44.923 45.100 -0.355 0.000 0.633 41 G HN 0.567 nan 8.290 nan 0.000 0.525 42 E N -0.062 119.862 120.200 -0.461 0.000 2.331 42 E HA 0.492 4.841 4.350 -0.001 0.000 0.272 42 E C 0.714 177.080 176.600 -0.389 0.000 1.036 42 E CA -0.193 55.915 56.400 -0.487 0.000 0.864 42 E CB 1.320 30.862 29.700 -0.264 0.000 1.035 42 E HN 0.416 nan 8.360 nan 0.000 0.408 43 Q N 1.438 121.021 119.800 -0.362 0.000 2.155 43 Q HA 0.305 4.644 4.340 -0.001 0.000 0.220 43 Q C 0.053 175.973 176.000 -0.133 0.000 0.819 43 Q CA -0.239 55.422 55.803 -0.236 0.000 1.032 43 Q CB 0.363 28.968 28.738 -0.223 0.000 1.151 43 Q HN 0.516 nan 8.270 nan 0.000 0.487 44 I N 2.259 122.754 120.570 -0.126 0.000 2.598 44 I HA -0.014 4.155 4.170 -0.001 0.000 0.284 44 I C -0.481 175.585 176.117 -0.086 0.000 1.140 44 I CA -0.128 61.119 61.300 -0.089 0.000 1.420 44 I CB 0.373 38.299 38.000 -0.124 0.000 1.387 44 I HN 0.227 nan 8.210 nan 0.000 0.553 45 D N 5.624 125.992 120.400 -0.054 0.000 2.449 45 D HA 0.201 4.840 4.640 -0.001 0.000 0.250 45 D C 0.810 177.088 176.300 -0.037 0.000 1.050 45 D CA -0.695 53.277 54.000 -0.046 0.000 1.024 45 D CB 0.957 41.740 40.800 -0.029 0.000 1.218 45 D HN 0.449 nan 8.370 nan 0.000 0.566 46 L N -0.525 120.680 121.223 -0.031 0.000 2.187 46 L HA -0.139 4.200 4.340 -0.001 0.000 0.213 46 L C 2.149 179.023 176.870 0.008 0.000 1.100 46 L CA 0.687 55.515 54.840 -0.019 0.000 0.765 46 L CB -0.381 41.669 42.059 -0.014 0.000 0.904 46 L HN 0.405 nan 8.230 nan 0.000 0.437 47 L N -0.026 121.206 121.223 0.015 0.000 1.994 47 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 47 L C 2.458 179.367 176.870 0.065 0.000 1.071 47 L CA 1.838 56.700 54.840 0.036 0.000 0.745 47 L CB -0.498 41.580 42.059 0.032 0.000 0.892 47 L HN 0.217 nan 8.230 nan 0.000 0.431 48 E N -0.941 119.299 120.200 0.068 0.000 2.085 48 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 48 E C 2.111 178.830 176.600 0.199 0.000 0.994 48 E CA 1.675 58.151 56.400 0.126 0.000 0.801 48 E CB -0.040 29.730 29.700 0.117 0.000 0.743 48 E HN 0.405 nan 8.360 nan 0.000 0.453 49 V N 0.965 120.937 119.914 0.097 0.000 2.453 49 V HA -0.268 3.851 4.120 -0.001 0.000 0.252 49 V C 2.098 178.288 176.094 0.160 0.000 1.068 49 V CA 2.050 64.407 62.300 0.094 0.000 1.070 49 V CB -0.431 31.365 31.823 -0.046 0.000 0.664 49 V HN 0.288 nan 8.190 nan 0.000 0.461 50 E N -0.412 119.856 120.200 0.113 0.000 2.060 50 E HA -0.118 4.231 4.350 -0.001 0.000 0.189 50 E C 2.179 178.845 176.600 0.110 0.000 0.974 50 E CA 0.963 57.416 56.400 0.090 0.000 0.808 50 E CB 0.060 29.796 29.700 0.060 0.000 0.768 50 E HN 0.698 nan 8.360 nan 0.000 0.453 51 E N -0.419 119.863 120.200 0.137 0.000 2.447 51 E HA -0.009 4.340 4.350 -0.001 0.000 0.195 51 E C 1.500 178.270 176.600 0.284 0.000 1.028 51 E CA 0.272 56.769 56.400 0.161 0.000 0.876 51 E CB 1.005 30.788 29.700 0.138 0.000 0.885 51 E HN 0.077 nan 8.360 nan 0.000 0.500 52 V N -0.514 119.570 119.914 0.284 0.000 2.948 52 V HA -0.048 4.071 4.120 -0.001 0.000 0.234 52 V C 1.208 177.447 176.094 0.241 0.000 1.205 52 V CA 0.490 62.953 62.300 0.272 0.000 1.234 52 V CB -0.115 31.758 31.823 0.083 0.000 1.020 52 V HN 0.117 nan 8.190 nan 0.000 0.491 53 Y N -0.002 120.380 120.300 0.138 0.000 2.516 53 Y HA 0.142 4.691 4.550 -0.002 0.000 0.291 53 Y C 2.045 177.984 175.900 0.065 0.000 1.131 53 Y CA 0.916 59.071 58.100 0.091 0.000 1.281 53 Y CB 0.025 38.506 38.460 0.035 0.000 1.013 53 Y HN 0.141 nan 8.280 nan 0.000 0.554 54 L N -0.542 120.788 121.223 0.178 0.000 2.253 54 L HA 0.014 4.353 4.340 -0.001 0.000 0.205 54 L C -0.580 176.264 176.870 -0.043 0.000 1.078 54 L CA 0.388 55.263 54.840 0.057 0.000 0.805 54 L CB -1.193 40.892 42.059 0.044 0.000 0.963 54 L HN 0.080 nan 8.230 nan 0.000 0.459 55 P HA -0.218 nan 4.420 nan 0.000 0.215 55 P C 1.742 178.930 177.300 -0.187 0.000 1.157 55 P CA 1.221 64.128 63.100 -0.322 0.000 0.874 55 P CB 0.025 31.223 31.700 -0.838 0.000 0.790 56 L N -0.055 121.231 121.223 0.106 0.000 2.012 56 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 56 L C 2.180 178.976 176.870 -0.123 0.000 1.073 56 L CA 2.367 57.275 54.840 0.114 0.000 0.748 56 L CB -1.603 40.516 42.059 0.101 0.000 0.891 56 L HN -0.097 nan 8.230 nan 0.000 0.431 57 A N -0.681 122.063 122.820 -0.127 0.000 2.015 57 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 57 A C 2.509 179.908 177.584 -0.310 0.000 1.163 57 A CA 1.509 53.398 52.037 -0.247 0.000 0.646 57 A CB -0.594 18.311 19.000 -0.157 0.000 0.806 57 A HN 0.545 nan 8.150 nan 0.000 0.448 58 R N -0.755 119.603 120.500 -0.238 0.000 2.064 58 R HA -0.102 4.237 4.340 -0.001 0.000 0.228 58 R C 2.137 178.312 176.300 -0.207 0.000 1.144 58 R CA 1.609 57.574 56.100 -0.226 0.000 0.932 58 R CB -0.603 29.578 30.300 -0.199 0.000 0.833 58 R HN 0.419 nan 8.270 nan 0.000 0.429 59 L N 1.694 122.799 121.223 -0.197 0.000 2.030 59 L HA -0.268 4.071 4.340 -0.001 0.000 0.222 59 L C 2.122 178.853 176.870 -0.232 0.000 1.082 59 L CA 1.956 56.707 54.840 -0.148 0.000 0.785 59 L CB -0.585 41.437 42.059 -0.061 0.000 0.895 59 L HN 0.348 nan 8.230 nan 0.000 0.439 60 I N -1.398 118.911 120.570 -0.435 0.000 2.264 60 I HA -0.372 3.797 4.170 -0.001 0.000 0.248 60 I C 2.284 178.075 176.117 -0.543 0.000 1.111 60 I CA 1.878 62.803 61.300 -0.624 0.000 1.382 60 I CB -0.440 37.089 38.000 -0.785 0.000 1.060 60 I HN 0.462 nan 8.210 nan 0.000 0.418 61 H N -0.050 118.785 119.070 -0.390 0.000 2.415 61 H HA 0.032 4.587 4.556 -0.001 0.000 0.297 61 H C 2.283 177.506 175.328 -0.175 0.000 1.048 61 H CA 0.593 56.433 56.048 -0.347 0.000 1.365 61 H CB 0.197 29.644 29.762 -0.524 0.000 1.421 61 H HN 0.180 nan 8.280 nan 0.000 0.533 62 L N 0.494 121.702 121.223 -0.025 0.000 2.129 62 L HA -0.263 4.076 4.340 -0.001 0.000 0.212 62 L C 1.897 178.777 176.870 0.016 0.000 1.087 62 L CA 1.380 56.222 54.840 0.003 0.000 0.757 62 L CB -0.225 41.830 42.059 -0.007 0.000 0.896 62 L HN 0.495 nan 8.230 nan 0.000 0.434 63 Q N -1.317 118.466 119.800 -0.028 0.000 2.373 63 Q HA -0.019 4.320 4.340 -0.001 0.000 0.210 63 Q C 2.364 178.403 176.000 0.064 0.000 0.913 63 Q CA 0.554 56.403 55.803 0.076 0.000 0.911 63 Q CB 0.317 29.176 28.738 0.202 0.000 1.040 63 Q HN 0.367 nan 8.270 nan 0.000 0.521 64 V N 1.574 121.335 119.914 -0.254 0.000 2.332 64 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 64 V C 2.345 178.485 176.094 0.077 0.000 1.055 64 V CA 2.130 64.285 62.300 -0.241 0.000 1.038 64 V CB -0.920 30.702 31.823 -0.336 0.000 0.651 64 V HN 0.336 nan 8.190 nan 0.000 0.450 65 A N -0.014 122.849 122.820 0.073 0.000 1.840 65 A HA -0.037 4.282 4.320 -0.001 0.000 0.214 65 A C 2.475 180.129 177.584 0.118 0.000 1.198 65 A CA 1.903 53.998 52.037 0.098 0.000 0.608 65 A CB -1.020 18.028 19.000 0.080 0.000 0.839 65 A HN 0.561 nan 8.150 nan 0.000 0.443 66 A N -0.364 122.523 122.820 0.112 0.000 1.917 66 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 66 A C 2.218 179.889 177.584 0.144 0.000 1.182 66 A CA 2.300 54.406 52.037 0.114 0.000 0.633 66 A CB -0.448 18.616 19.000 0.107 0.000 0.819 66 A HN 0.495 nan 8.150 nan 0.000 0.448 67 R N -0.855 119.782 120.500 0.228 0.000 2.193 67 R HA -0.002 4.337 4.340 -0.001 0.000 0.213 67 R C 2.191 178.680 176.300 0.315 0.000 1.055 67 R CA 1.303 57.568 56.100 0.276 0.000 0.995 67 R CB -0.286 30.306 30.300 0.486 0.000 0.893 67 R HN 0.677 nan 8.270 nan 0.000 0.459 68 Q N -0.732 119.251 119.800 0.305 0.000 2.079 68 Q HA -0.129 4.210 4.340 -0.001 0.000 0.200 68 Q C 2.350 178.481 176.000 0.219 0.000 0.974 68 Q CA 2.232 58.223 55.803 0.313 0.000 0.840 68 Q CB -0.042 28.830 28.738 0.222 0.000 0.898 68 Q HN 0.415 nan 8.270 nan 0.000 0.430 69 R N 0.358 120.940 120.500 0.136 0.000 2.185 69 R HA -0.168 4.171 4.340 -0.001 0.000 0.247 69 R C 1.853 178.182 176.300 0.048 0.000 1.159 69 R CA 1.730 57.880 56.100 0.084 0.000 0.988 69 R CB -1.367 28.969 30.300 0.060 0.000 0.871 69 R HN 0.263 nan 8.270 nan 0.000 0.458 70 L N -1.423 119.797 121.223 -0.004 0.000 2.162 70 L HA 0.213 4.552 4.340 -0.001 0.000 0.205 70 L C 2.110 178.841 176.870 -0.230 0.000 1.086 70 L CA 1.245 55.987 54.840 -0.162 0.000 0.778 70 L CB -0.042 41.829 42.059 -0.314 0.000 0.928 70 L HN 0.426 nan 8.230 nan 0.000 0.446 71 F N -1.410 118.577 119.950 0.062 0.000 2.416 71 F HA 0.012 4.538 4.527 -0.003 0.000 0.296 71 F C 2.371 178.207 175.800 0.060 0.000 1.099 71 F CA 0.634 58.669 58.000 0.059 0.000 1.427 71 F CB -0.682 38.356 39.000 0.062 0.000 1.079 71 F HN 0.042 nan 8.300 nan 0.000 0.536 72 A N 0.488 123.433 122.820 0.208 0.000 1.877 72 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 72 A C 2.444 180.092 177.584 0.107 0.000 1.186 72 A CA 1.771 53.892 52.037 0.139 0.000 0.620 72 A CB -1.250 17.817 19.000 0.111 0.000 0.822 72 A HN 0.292 nan 8.150 nan 0.000 0.443 73 A N -1.106 121.760 122.820 0.075 0.000 1.908 73 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 73 A C 2.322 179.970 177.584 0.106 0.000 1.181 73 A CA 2.424 54.500 52.037 0.065 0.000 0.627 73 A CB -1.293 17.716 19.000 0.015 0.000 0.818 73 A HN 0.434 nan 8.150 nan 0.000 0.445 74 T N 0.013 114.627 114.554 0.100 0.000 2.777 74 T HA 0.044 4.393 4.350 -0.001 0.000 0.266 74 T C 2.234 177.063 174.700 0.216 0.000 1.040 74 T CA 1.457 63.654 62.100 0.161 0.000 1.141 74 T CB -0.419 68.518 68.868 0.114 0.000 0.868 74 T HN 0.597 nan 8.240 nan 0.000 0.444 75 A N 1.303 124.222 122.820 0.165 0.000 1.933 75 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 75 A C 2.197 179.839 177.584 0.097 0.000 1.175 75 A CA 1.885 53.996 52.037 0.125 0.000 0.628 75 A CB -0.571 18.495 19.000 0.110 0.000 0.814 75 A HN 0.609 nan 8.150 nan 0.000 0.444 76 E N -1.194 119.071 120.200 0.109 0.000 2.051 76 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 76 E C 1.794 178.443 176.600 0.081 0.000 0.991 76 E CA 1.380 57.829 56.400 0.082 0.000 0.799 76 E CB -0.280 29.472 29.700 0.086 0.000 0.748 76 E HN 0.606 nan 8.360 nan 0.000 0.449 77 F N 1.361 121.322 119.950 0.018 0.000 2.126 77 F HA -0.152 4.373 4.527 -0.003 0.000 0.299 77 F C 1.771 177.579 175.800 0.014 0.000 1.096 77 F CA 1.330 59.337 58.000 0.013 0.000 1.255 77 F CB -0.171 38.835 39.000 0.010 0.000 0.997 77 F HN -0.006 nan 8.300 nan 0.000 0.479 78 L N 0.344 121.463 121.223 -0.174 0.000 2.610 78 L HA 0.146 4.485 4.340 -0.001 0.000 0.232 78 L C 1.552 178.313 176.870 -0.181 0.000 1.149 78 L CA 0.599 55.296 54.840 -0.239 0.000 0.872 78 L CB -1.234 40.822 42.059 -0.005 0.000 0.992 78 L HN 0.470 nan 8.230 nan 0.000 0.447 79 G N 0.883 109.598 108.800 -0.141 0.000 2.273 79 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.280 79 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.280 79 G C 0.059 174.933 174.900 -0.043 0.000 1.047 79 G CA 0.063 45.111 45.100 -0.086 0.000 0.869 79 G HN 0.461 nan 8.290 nan 0.000 0.502 80 E N -0.344 119.846 120.200 -0.016 0.000 2.313 80 E HA 0.357 4.706 4.350 -0.001 0.000 0.272 80 E C -0.404 176.200 176.600 0.006 0.000 1.038 80 E CA -1.768 54.632 56.400 -0.000 0.000 0.863 80 E CB 0.965 30.678 29.700 0.021 0.000 1.060 80 E HN 0.035 nan 8.360 nan 0.000 0.402 81 P HA -0.301 nan 4.420 nan 0.000 0.229 81 P C -0.586 176.722 177.300 0.012 0.000 1.147 81 P CA 1.531 64.635 63.100 0.005 0.000 0.949 81 P CB 0.039 31.741 31.700 0.003 0.000 0.786 82 Q N -3.894 115.919 119.800 0.022 0.000 3.213 82 Q HA -0.139 4.200 4.340 -0.001 0.000 0.052 82 Q C -1.024 174.992 176.000 0.027 0.000 1.671 82 Q CA -0.166 55.655 55.803 0.031 0.000 0.325 82 Q CB -0.995 27.759 28.738 0.027 0.000 0.611 82 Q HN -0.057 nan 8.270 nan 0.000 0.332 83 Q N 3.269 123.091 119.800 0.037 0.000 2.286 83 Q HA 0.174 4.513 4.340 -0.001 0.000 0.265 83 Q C -0.405 175.607 176.000 0.021 0.000 1.080 83 Q CA 0.387 56.208 55.803 0.030 0.000 0.906 83 Q CB 0.486 29.250 28.738 0.045 0.000 1.227 83 Q HN 0.474 nan 8.270 nan 0.000 0.409 84 N N 4.607 123.313 118.700 0.010 0.000 2.359 84 N HA -0.030 4.709 4.740 -0.001 0.000 0.261 84 N C -2.240 173.276 175.510 0.010 0.000 1.267 84 N CA -0.913 52.140 53.050 0.005 0.000 0.864 84 N CB 0.767 39.251 38.487 -0.005 0.000 1.063 84 N HN 0.317 nan 8.380 nan 0.000 0.474 85 P HA 0.084 nan 4.420 nan 0.000 0.249 85 P C -0.225 177.089 177.300 0.023 0.000 1.229 85 P CA 0.471 63.580 63.100 0.015 0.000 0.788 85 P CB 0.289 31.990 31.700 0.002 0.000 1.072 86 D N -0.025 120.385 120.400 0.018 0.000 2.323 86 D HA 0.057 4.696 4.640 -0.001 0.000 0.239 86 D C 0.500 176.815 176.300 0.026 0.000 1.129 86 D CA 0.484 54.501 54.000 0.028 0.000 0.865 86 D CB 0.078 40.886 40.800 0.013 0.000 0.913 86 D HN 0.031 nan 8.370 nan 0.000 0.517 87 R N 0.445 120.962 120.500 0.028 0.000 2.719 87 R HA 0.113 4.453 4.340 -0.001 0.000 0.175 87 R C -2.819 173.496 176.300 0.026 0.000 1.355 87 R CA -0.729 55.382 56.100 0.018 0.000 1.082 87 R CB 0.435 30.711 30.300 -0.039 0.000 1.468 87 R HN -0.063 nan 8.270 nan 0.000 0.682 88 P HA 0.137 nan 4.420 nan 0.000 0.275 88 P C -0.312 176.998 177.300 0.016 0.000 1.266 88 P CA -0.309 62.821 63.100 0.049 0.000 0.793 88 P CB 0.800 32.553 31.700 0.088 0.000 1.074 89 V N 2.060 121.951 119.914 -0.038 0.000 2.446 89 V HA 0.073 4.193 4.120 -0.001 0.000 0.276 89 V C -1.865 174.182 176.094 -0.078 0.000 1.030 89 V CA -1.003 61.190 62.300 -0.178 0.000 1.033 89 V CB -0.473 31.010 31.823 -0.567 0.000 0.993 89 V HN 0.540 nan 8.190 nan 0.000 0.477 90 P HA -0.005 nan 4.420 nan 0.000 0.261 90 P C -0.498 176.874 177.300 0.120 0.000 1.183 90 P CA 0.095 63.233 63.100 0.063 0.000 0.761 90 P CB 0.137 31.856 31.700 0.032 0.000 0.785 91 F N 4.923 124.903 119.950 0.051 0.000 2.467 91 F HA 0.229 4.755 4.527 -0.001 0.000 0.362 91 F C 0.169 176.024 175.800 0.092 0.000 1.090 91 F CA -0.130 57.924 58.000 0.089 0.000 1.202 91 F CB 0.305 39.358 39.000 0.089 0.000 1.113 91 F HN 0.135 nan 8.300 nan 0.000 0.541 92 I N 8.006 128.507 120.570 -0.115 0.000 2.354 92 I HA 0.346 4.515 4.170 -0.001 0.000 0.292 92 I C -0.260 175.814 176.117 -0.071 0.000 0.989 92 I CA -0.598 60.714 61.300 0.020 0.000 1.188 92 I CB 1.284 39.373 38.000 0.149 0.000 1.342 92 I HN 0.466 nan 8.210 nan 0.000 0.457 93 I N 4.741 125.280 120.570 -0.052 0.000 2.436 93 I HA 0.470 4.639 4.170 -0.001 0.000 0.289 93 I C 0.530 176.363 176.117 -0.474 0.000 1.010 93 I CA -0.529 60.691 61.300 -0.133 0.000 1.098 93 I CB 2.243 40.294 38.000 0.086 0.000 1.266 93 I HN 0.627 nan 8.210 nan 0.000 0.434 94 G N 5.130 113.368 108.800 -0.937 0.000 2.367 94 G HA2 0.608 4.567 3.960 -0.001 0.000 0.314 94 G HA3 0.608 4.567 3.960 -0.001 0.000 0.314 94 G C -0.899 173.765 174.900 -0.394 0.000 1.130 94 G CA -0.331 44.074 45.100 -1.158 0.000 0.864 94 G HN 0.345 nan 8.290 nan 0.000 0.486 95 V N 1.000 120.783 119.914 -0.217 0.000 2.525 95 V HA 0.740 4.859 4.120 -0.001 0.000 0.299 95 V C 0.207 176.255 176.094 -0.078 0.000 1.034 95 V CA -0.590 61.654 62.300 -0.094 0.000 0.863 95 V CB 0.986 32.784 31.823 -0.042 0.000 0.999 95 V HN 1.178 nan 8.190 nan 0.000 0.423 96 A N 3.269 126.031 122.820 -0.097 0.000 2.435 96 A HA 1.104 5.423 4.320 -0.001 0.000 0.296 96 A C 0.130 177.468 177.584 -0.411 0.000 1.147 96 A CA -0.173 51.773 52.037 -0.153 0.000 0.775 96 A CB 2.109 21.095 19.000 -0.024 0.000 1.340 96 A HN 1.954 nan 8.150 nan 0.000 0.427 97 G N -1.057 107.478 108.800 -0.442 0.000 2.368 97 G HA2 0.503 4.462 3.960 -0.001 0.000 0.302 97 G HA3 0.503 4.462 3.960 -0.001 0.000 0.302 97 G C -0.180 174.586 174.900 -0.224 0.000 1.329 97 G CA 0.094 44.821 45.100 -0.623 0.000 0.935 97 G HN 1.692 nan 8.290 nan 0.000 0.590 98 S N -1.390 114.237 115.700 -0.121 0.000 2.576 98 S HA 0.377 4.846 4.470 -0.001 0.000 0.272 98 S C 1.171 175.814 174.600 0.073 0.000 1.352 98 S CA 0.075 58.279 58.200 0.007 0.000 1.021 98 S CB 0.620 63.885 63.200 0.109 0.000 0.887 98 S HN 1.468 nan 8.310 nan 0.000 0.542 99 V N 3.821 123.796 119.914 0.102 0.000 2.843 99 V HA 0.221 4.340 4.120 -0.001 0.000 0.305 99 V C 1.350 177.625 176.094 0.301 0.000 1.120 99 V CA 1.376 63.793 62.300 0.195 0.000 1.254 99 V CB -0.228 31.709 31.823 0.191 0.000 0.901 99 V HN 1.736 nan 8.190 nan 0.000 0.503 100 A N 3.274 126.281 122.820 0.312 0.000 2.952 100 A HA -0.147 4.173 4.320 -0.001 0.000 0.252 100 A C 1.072 178.915 177.584 0.431 0.000 1.323 100 A CA 0.931 53.194 52.037 0.377 0.000 0.957 100 A CB -1.841 17.464 19.000 0.508 0.000 1.130 100 A HN 1.401 nan 8.150 nan 0.000 0.799 101 V N -1.182 118.932 119.914 0.333 0.000 3.660 101 V HA 0.493 4.613 4.120 -0.001 0.000 0.276 101 V C 1.707 177.981 176.094 0.300 0.000 1.317 101 V CA 2.024 64.564 62.300 0.400 0.000 1.097 101 V CB 0.292 32.240 31.823 0.209 0.000 0.863 101 V HN 2.436 nan 8.190 nan 0.000 0.438 102 G N 0.497 109.408 108.800 0.186 0.000 2.144 102 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 102 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 102 G C 0.773 175.719 174.900 0.076 0.000 0.988 102 G CA 0.536 45.698 45.100 0.104 0.000 0.659 102 G HN 0.450 nan 8.290 nan 0.000 0.522 103 K N 0.424 120.862 120.400 0.063 0.000 2.034 103 K HA -0.164 4.156 4.320 -0.001 0.000 0.214 103 K C 2.639 179.266 176.600 0.044 0.000 1.051 103 K CA 1.737 58.045 56.287 0.035 0.000 0.931 103 K CB -0.448 32.060 32.500 0.014 0.000 0.715 103 K HN 0.302 nan 8.250 nan 0.000 0.446 104 S N -0.058 115.668 115.700 0.044 0.000 2.393 104 S HA -0.240 4.229 4.470 -0.001 0.000 0.234 104 S C 1.944 176.557 174.600 0.022 0.000 1.064 104 S CA 2.174 60.394 58.200 0.034 0.000 1.088 104 S CB -0.315 62.898 63.200 0.021 0.000 0.939 104 S HN 0.394 nan 8.310 nan 0.000 0.448 105 T N 0.172 114.737 114.554 0.018 0.000 2.939 105 T HA 0.008 4.357 4.350 -0.001 0.000 0.254 105 T C 1.960 176.673 174.700 0.023 0.000 1.041 105 T CA 1.423 63.518 62.100 -0.009 0.000 1.142 105 T CB -0.573 68.273 68.868 -0.036 0.000 0.874 105 T HN 0.435 nan 8.240 nan 0.000 0.452 106 T N 2.116 116.733 114.554 0.106 0.000 2.737 106 T HA -0.095 4.254 4.350 -0.001 0.000 0.269 106 T C 2.225 177.032 174.700 0.179 0.000 1.040 106 T CA 1.301 63.547 62.100 0.243 0.000 1.142 106 T CB -0.374 68.617 68.868 0.205 0.000 0.861 106 T HN 0.404 nan 8.240 nan 0.000 0.456 107 A N 1.251 124.125 122.820 0.090 0.000 1.898 107 A HA 0.050 4.369 4.320 -0.001 0.000 0.214 107 A C 2.365 179.977 177.584 0.048 0.000 1.183 107 A CA 0.880 52.957 52.037 0.067 0.000 0.622 107 A CB -0.371 18.657 19.000 0.047 0.000 0.824 107 A HN 0.345 nan 8.150 nan 0.000 0.444 108 R N -0.466 120.049 120.500 0.025 0.000 2.096 108 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 108 R C 2.019 178.306 176.300 -0.021 0.000 1.127 108 R CA 1.485 57.586 56.100 0.002 0.000 0.968 108 R CB -0.474 29.818 30.300 -0.014 0.000 0.861 108 R HN 0.397 nan 8.270 nan 0.000 0.440 109 V N 1.208 121.090 119.914 -0.053 0.000 2.307 109 V HA -0.233 3.886 4.120 -0.001 0.000 0.245 109 V C 2.191 178.269 176.094 -0.027 0.000 1.045 109 V CA 1.491 63.714 62.300 -0.128 0.000 1.024 109 V CB -0.488 31.091 31.823 -0.407 0.000 0.651 109 V HN 0.239 nan 8.190 nan 0.000 0.449 110 L N 0.143 121.414 121.223 0.081 0.000 2.042 110 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 110 L C 2.545 179.437 176.870 0.037 0.000 1.076 110 L CA 2.341 57.243 54.840 0.103 0.000 0.749 110 L CB -0.879 41.252 42.059 0.119 0.000 0.893 110 L HN 0.443 nan 8.230 nan 0.000 0.432 111 Q N -0.974 118.845 119.800 0.032 0.000 2.096 111 Q HA -0.248 4.092 4.340 -0.001 0.000 0.204 111 Q C 2.083 178.098 176.000 0.025 0.000 0.982 111 Q CA 2.055 57.874 55.803 0.028 0.000 0.850 111 Q CB -0.192 28.564 28.738 0.029 0.000 0.901 111 Q HN 0.654 nan 8.270 nan 0.000 0.422 112 A N 0.829 123.657 122.820 0.013 0.000 1.855 112 A HA -0.144 4.175 4.320 -0.001 0.000 0.215 112 A C 2.091 179.695 177.584 0.033 0.000 1.191 112 A CA 1.231 53.274 52.037 0.011 0.000 0.613 112 A CB -0.832 18.160 19.000 -0.014 0.000 0.829 112 A HN 0.458 nan 8.150 nan 0.000 0.442 113 L N -1.020 120.220 121.223 0.029 0.000 2.081 113 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 113 L C 2.352 179.275 176.870 0.087 0.000 1.080 113 L CA 0.915 55.786 54.840 0.052 0.000 0.754 113 L CB -0.526 41.558 42.059 0.041 0.000 0.893 113 L HN 0.300 nan 8.230 nan 0.000 0.433 114 L N -0.587 120.673 121.223 0.062 0.000 2.179 114 L HA 0.005 4.344 4.340 -0.001 0.000 0.208 114 L C 2.622 179.590 176.870 0.163 0.000 1.096 114 L CA 1.602 56.502 54.840 0.100 0.000 0.779 114 L CB -1.178 40.867 42.059 -0.024 0.000 0.922 114 L HN 0.107 nan 8.230 nan 0.000 0.443 115 A N -0.733 122.155 122.820 0.113 0.000 2.119 115 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 115 A C 1.848 179.544 177.584 0.187 0.000 1.153 115 A CA 0.688 52.792 52.037 0.113 0.000 0.692 115 A CB -0.420 18.613 19.000 0.056 0.000 0.799 115 A HN 0.317 nan 8.150 nan 0.000 0.458 116 R N -1.026 119.599 120.500 0.208 0.000 3.351 116 R HA 0.170 4.509 4.340 -0.001 0.000 0.296 116 R C -0.275 176.245 176.300 0.367 0.000 1.427 116 R CA -0.379 55.882 56.100 0.268 0.000 1.257 116 R CB 0.052 30.457 30.300 0.175 0.000 1.378 116 R HN 0.735 nan 8.270 nan 0.000 0.610 117 W N -0.521 120.796 121.300 0.030 0.000 2.594 117 W HA 0.127 4.786 4.660 -0.002 0.000 0.365 117 W C 0.265 176.676 176.519 -0.180 0.000 1.196 117 W CA -0.700 56.576 57.345 -0.114 0.000 1.258 117 W CB 1.314 30.621 29.460 -0.255 0.000 1.405 117 W HN 0.055 nan 8.180 nan 0.000 0.640 118 D N -0.262 119.641 120.400 -0.829 0.000 2.264 118 D HA -0.173 4.466 4.640 -0.001 0.000 0.208 118 D C 1.795 177.858 176.300 -0.395 0.000 0.966 118 D CA 1.457 55.031 54.000 -0.711 0.000 0.864 118 D CB 0.029 40.267 40.800 -0.937 0.000 0.933 118 D HN 0.303 nan 8.370 nan 0.000 0.499 119 H N -1.406 117.426 119.070 -0.397 0.000 2.551 119 H HA 0.069 4.625 4.556 0.001 0.000 0.266 119 H C 0.020 175.261 175.328 -0.145 0.000 0.964 119 H CA 0.518 56.426 56.048 -0.233 0.000 1.180 119 H CB -0.639 29.066 29.762 -0.095 0.000 1.408 119 H HN 0.107 nan 8.280 nan 0.000 0.563 120 H N 0.499 119.509 119.070 -0.100 0.000 2.841 120 H HA -0.068 4.488 4.556 0.000 0.000 0.334 120 H C -2.361 172.898 175.328 -0.115 0.000 1.119 120 H CA 0.209 56.210 56.048 -0.079 0.000 1.109 120 H CB -1.717 28.034 29.762 -0.018 0.000 1.614 120 H HN 0.473 nan 8.280 nan 0.000 0.397 121 P HA 0.100 nan 4.420 nan 0.000 0.271 121 P C 0.551 177.865 177.300 0.024 0.000 1.216 121 P CA -0.197 62.840 63.100 -0.104 0.000 0.771 121 P CB 0.733 32.328 31.700 -0.174 0.000 0.864 122 R N 2.843 123.375 120.500 0.054 0.000 2.457 122 R HA 0.180 4.520 4.340 -0.001 0.000 0.335 122 R C -0.851 175.481 176.300 0.053 0.000 1.003 122 R CA 0.029 56.157 56.100 0.047 0.000 1.003 122 R CB -0.329 29.994 30.300 0.037 0.000 0.950 122 R HN 0.262 nan 8.270 nan 0.000 0.428 123 V N 5.605 125.548 119.914 0.049 0.000 2.293 123 V HA 0.173 4.292 4.120 -0.001 0.000 0.275 123 V C -0.264 175.865 176.094 0.058 0.000 1.021 123 V CA -0.756 61.579 62.300 0.058 0.000 0.815 123 V CB 1.289 33.143 31.823 0.052 0.000 1.025 123 V HN 0.717 nan 8.190 nan 0.000 0.448 124 D N 3.417 123.861 120.400 0.074 0.000 2.229 124 D HA 0.601 5.240 4.640 -0.001 0.000 0.249 124 D C -0.631 175.728 176.300 0.098 0.000 1.027 124 D CA -0.297 53.754 54.000 0.085 0.000 0.923 124 D CB 2.702 43.565 40.800 0.105 0.000 1.174 124 D HN 0.364 nan 8.370 nan 0.000 0.443 125 L N 1.646 122.927 121.223 0.095 0.000 2.409 125 L HA 0.484 4.823 4.340 -0.001 0.000 0.272 125 L C -1.586 175.348 176.870 0.106 0.000 0.980 125 L CA -0.604 54.291 54.840 0.092 0.000 0.826 125 L CB 1.832 43.930 42.059 0.066 0.000 1.268 125 L HN 0.105 nan 8.230 nan 0.000 0.407 126 V N 3.204 123.192 119.914 0.124 0.000 2.638 126 V HA 0.649 4.768 4.120 -0.001 0.000 0.306 126 V C -0.033 176.128 176.094 0.112 0.000 1.052 126 V CA -0.284 62.089 62.300 0.121 0.000 0.885 126 V CB 2.403 34.330 31.823 0.172 0.000 0.999 126 V HN 0.895 nan 8.190 nan 0.000 0.424 127 T N -0.590 114.025 114.554 0.102 0.000 2.928 127 T HA 0.277 4.626 4.350 -0.001 0.000 0.284 127 T C 1.124 175.916 174.700 0.153 0.000 1.008 127 T CA 0.210 62.377 62.100 0.111 0.000 1.057 127 T CB 1.425 70.364 68.868 0.118 0.000 1.018 127 T HN 0.860 nan 8.240 nan 0.000 0.493 128 T N -1.438 113.202 114.554 0.143 0.000 3.163 128 T HA -0.029 4.321 4.350 -0.001 0.000 0.260 128 T C 1.024 175.901 174.700 0.295 0.000 1.156 128 T CA 0.373 62.605 62.100 0.220 0.000 1.072 128 T CB -0.516 68.322 68.868 -0.049 0.000 0.937 128 T HN 0.570 nan 8.240 nan 0.000 0.528 129 D N 2.365 122.851 120.400 0.144 0.000 2.133 129 D HA -0.064 4.575 4.640 -0.001 0.000 0.195 129 D C 2.347 178.594 176.300 -0.088 0.000 0.997 129 D CA 1.575 55.536 54.000 -0.065 0.000 0.840 129 D CB -0.930 39.843 40.800 -0.046 0.000 0.947 129 D HN 0.602 nan 8.370 nan 0.000 0.452 130 G N -0.974 107.800 108.800 -0.043 0.000 2.498 130 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.219 130 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.219 130 G C 0.883 175.537 174.900 -0.410 0.000 1.119 130 G CA 0.163 45.117 45.100 -0.244 0.000 0.766 130 G HN 0.244 nan 8.290 nan 0.000 0.552 131 F N 0.084 120.015 119.950 -0.032 0.000 2.639 131 F HA 0.446 4.972 4.527 -0.001 0.000 0.302 131 F C 0.884 176.640 175.800 -0.073 0.000 1.097 131 F CA -0.750 57.229 58.000 -0.035 0.000 1.294 131 F CB 0.250 39.244 39.000 -0.010 0.000 1.027 131 F HN -0.137 nan 8.300 nan 0.000 0.550 132 L N 0.307 121.494 121.223 -0.060 0.000 2.456 132 L HA 0.028 4.367 4.340 -0.001 0.000 0.272 132 L C 0.055 176.809 176.870 -0.193 0.000 1.189 132 L CA -0.190 54.452 54.840 -0.330 0.000 0.846 132 L CB 0.228 41.995 42.059 -0.486 0.000 1.111 132 L HN 0.116 nan 8.230 nan 0.000 0.475 133 Y N 3.120 123.360 120.300 -0.099 0.000 2.597 133 Y HA 0.016 4.565 4.550 -0.001 0.000 0.336 133 Y C -1.614 174.245 175.900 -0.068 0.000 1.216 133 Y CA -1.649 56.419 58.100 -0.054 0.000 1.463 133 Y CB -0.104 38.328 38.460 -0.048 0.000 1.303 133 Y HN 0.441 nan 8.280 nan 0.000 0.576 134 P HA -0.034 nan 4.420 nan 0.000 0.270 134 P C -0.045 177.265 177.300 0.017 0.000 1.227 134 P CA 0.034 63.164 63.100 0.049 0.000 0.788 134 P CB 0.718 32.438 31.700 0.035 0.000 0.926 135 N N 0.665 119.348 118.700 -0.027 0.000 2.166 135 N HA -0.159 4.581 4.740 -0.001 0.000 0.186 135 N C 1.721 177.211 175.510 -0.033 0.000 1.019 135 N CA 1.778 54.801 53.050 -0.046 0.000 0.856 135 N CB -1.090 37.360 38.487 -0.063 0.000 0.993 135 N HN 0.420 nan 8.380 nan 0.000 0.426 136 A N 0.746 123.549 122.820 -0.028 0.000 1.902 136 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 136 A C 2.211 179.768 177.584 -0.044 0.000 1.181 136 A CA 1.815 53.834 52.037 -0.031 0.000 0.623 136 A CB -0.511 18.474 19.000 -0.026 0.000 0.818 136 A HN 0.320 nan 8.150 nan 0.000 0.443 137 E N 0.019 120.192 120.200 -0.045 0.000 2.152 137 E HA -0.042 4.307 4.350 -0.001 0.000 0.192 137 E C 1.760 178.283 176.600 -0.128 0.000 0.983 137 E CA 0.878 57.218 56.400 -0.101 0.000 0.818 137 E CB -0.382 29.248 29.700 -0.116 0.000 0.758 137 E HN 0.592 nan 8.360 nan 0.000 0.467 138 L N 0.065 121.251 121.223 -0.061 0.000 2.027 138 L HA -0.156 4.183 4.340 -0.001 0.000 0.206 138 L C 2.714 179.544 176.870 -0.067 0.000 1.074 138 L CA 1.468 56.276 54.840 -0.053 0.000 0.745 138 L CB -0.484 41.559 42.059 -0.026 0.000 0.898 138 L HN 0.190 nan 8.230 nan 0.000 0.433 139 Q N 0.044 119.808 119.800 -0.060 0.000 2.096 139 Q HA -0.285 4.054 4.340 -0.001 0.000 0.208 139 Q C 2.360 178.327 176.000 -0.055 0.000 0.993 139 Q CA 2.015 57.785 55.803 -0.055 0.000 0.862 139 Q CB -0.142 28.573 28.738 -0.039 0.000 0.915 139 Q HN 0.237 nan 8.270 nan 0.000 0.416 140 R N -0.141 120.320 120.500 -0.064 0.000 2.081 140 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 140 R C 1.745 178.001 176.300 -0.073 0.000 1.131 140 R CA 1.482 57.543 56.100 -0.066 0.000 0.960 140 R CB -0.001 30.253 30.300 -0.077 0.000 0.856 140 R HN 0.182 nan 8.270 nan 0.000 0.436 141 R N 0.070 120.512 120.500 -0.096 0.000 2.323 141 R HA 0.020 4.359 4.340 -0.001 0.000 0.198 141 R C 0.210 176.474 176.300 -0.060 0.000 0.988 141 R CA 0.513 56.560 56.100 -0.088 0.000 1.041 141 R CB -0.206 30.022 30.300 -0.119 0.000 0.926 141 R HN 0.280 nan 8.270 nan 0.000 0.476 142 N N -0.102 118.565 118.700 -0.055 0.000 2.776 142 N HA -0.147 4.592 4.740 -0.001 0.000 0.249 142 N C -0.492 174.989 175.510 -0.049 0.000 1.111 142 N CA 0.519 53.543 53.050 -0.043 0.000 0.711 142 N CB -1.083 37.387 38.487 -0.029 0.000 1.065 142 N HN 0.228 nan 8.380 nan 0.000 0.556 143 L N -0.915 120.272 121.223 -0.059 0.000 3.066 143 L HA 0.272 4.611 4.340 -0.001 0.000 0.265 143 L C 1.467 178.299 176.870 -0.064 0.000 1.232 143 L CA -0.451 54.357 54.840 -0.053 0.000 1.031 143 L CB 0.039 42.085 42.059 -0.021 0.000 1.379 143 L HN 0.174 nan 8.230 nan 0.000 0.563 144 M N -0.482 119.035 119.600 -0.138 0.000 2.539 144 M HA -0.099 4.380 4.480 -0.001 0.000 0.261 144 M C 0.931 177.077 176.300 -0.257 0.000 1.069 144 M CA 1.589 56.766 55.300 -0.205 0.000 1.081 144 M CB -0.932 31.491 32.600 -0.295 0.000 1.412 144 M HN 0.345 nan 8.290 nan 0.000 0.482 145 H N -1.304 117.824 119.070 0.095 0.000 2.475 145 H HA 0.303 4.859 4.556 -0.001 0.000 0.276 145 H C 0.446 175.808 175.328 0.057 0.000 1.126 145 H CA -0.133 55.982 56.048 0.111 0.000 1.023 145 H CB 0.568 30.379 29.762 0.082 0.000 1.669 145 H HN 0.096 nan 8.280 nan 0.000 0.573 146 R N 0.462 121.024 120.500 0.103 0.000 2.592 146 R HA 0.097 4.436 4.340 -0.001 0.000 0.439 146 R C -0.186 176.288 176.300 0.290 0.000 0.995 146 R CA -0.382 55.772 56.100 0.090 0.000 1.141 146 R CB 0.654 30.765 30.300 -0.316 0.000 1.495 146 R HN 0.044 nan 8.270 nan 0.000 0.579 147 K N 0.918 121.431 120.400 0.188 0.000 2.466 147 K HA 0.015 4.334 4.320 -0.001 0.000 0.278 147 K C 1.066 177.736 176.600 0.116 0.000 1.048 147 K CA 1.670 58.000 56.287 0.072 0.000 1.088 147 K CB 0.094 32.646 32.500 0.086 0.000 0.884 147 K HN 0.437 nan 8.250 nan 0.000 0.478 148 G N 3.455 112.239 108.800 -0.028 0.000 2.254 148 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.225 148 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.225 148 G C -0.090 174.917 174.900 0.178 0.000 1.003 148 G CA -0.331 44.821 45.100 0.087 0.000 0.622 148 G HN 0.492 nan 8.290 nan 0.000 0.507 149 F N 1.578 121.578 119.950 0.084 0.000 2.444 149 F HA 0.441 4.967 4.527 -0.001 0.000 0.331 149 F C -0.264 175.660 175.800 0.207 0.000 1.167 149 F CA -1.127 56.940 58.000 0.112 0.000 1.262 149 F CB 0.648 39.684 39.000 0.060 0.000 1.196 149 F HN -0.149 nan 8.300 nan 0.000 0.583 150 P HA -0.222 nan 4.420 nan 0.000 0.216 150 P C 1.121 178.610 177.300 0.316 0.000 1.153 150 P CA 1.739 65.012 63.100 0.290 0.000 0.858 150 P CB -0.051 31.748 31.700 0.165 0.000 0.789 151 E N -0.040 120.317 120.200 0.262 0.000 2.511 151 E HA -0.041 4.309 4.350 -0.001 0.000 0.196 151 E C 1.072 177.818 176.600 0.243 0.000 1.066 151 E CA 0.888 57.421 56.400 0.221 0.000 0.871 151 E CB -0.715 29.078 29.700 0.156 0.000 0.863 151 E HN 0.309 nan 8.360 nan 0.000 0.520 152 S N -0.788 115.019 115.700 0.177 0.000 2.575 152 S HA 0.090 4.559 4.470 -0.001 0.000 0.215 152 S C 0.113 174.577 174.600 -0.227 0.000 0.966 152 S CA -0.607 57.614 58.200 0.036 0.000 0.911 152 S CB -0.500 62.642 63.200 -0.098 0.000 0.780 152 S HN 0.184 nan 8.310 nan 0.000 0.514 153 Y N 1.696 121.939 120.300 -0.094 0.000 2.420 153 Y HA 0.497 5.046 4.550 -0.001 0.000 0.334 153 Y C 0.496 176.022 175.900 -0.625 0.000 1.094 153 Y CA -1.363 56.546 58.100 -0.319 0.000 1.126 153 Y CB 0.703 39.080 38.460 -0.138 0.000 1.217 153 Y HN 0.053 nan 8.280 nan 0.000 0.462 154 N N 2.764 121.110 118.700 -0.590 0.000 2.739 154 N HA 0.069 4.809 4.740 -0.001 0.000 0.266 154 N C 0.687 176.166 175.510 -0.051 0.000 1.168 154 N CA 0.205 53.029 53.050 -0.376 0.000 1.055 154 N CB 0.080 38.434 38.487 -0.222 0.000 1.393 154 N HN 0.725 nan 8.380 nan 0.000 0.514 155 R N 1.410 121.897 120.500 -0.021 0.000 2.096 155 R HA -0.046 4.293 4.340 -0.001 0.000 0.235 155 R C 1.787 178.061 176.300 -0.043 0.000 1.127 155 R CA 1.194 57.267 56.100 -0.045 0.000 0.968 155 R CB 0.145 30.433 30.300 -0.019 0.000 0.861 155 R HN 0.435 nan 8.270 nan 0.000 0.440 156 R N 0.312 120.822 120.500 0.017 0.000 2.080 156 R HA -0.129 4.210 4.340 -0.001 0.000 0.236 156 R C 2.372 178.698 176.300 0.043 0.000 1.137 156 R CA 1.644 57.763 56.100 0.032 0.000 0.943 156 R CB -0.435 29.905 30.300 0.067 0.000 0.846 156 R HN 0.223 nan 8.270 nan 0.000 0.431 157 A N 0.976 123.851 122.820 0.092 0.000 1.940 157 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 157 A C 2.041 179.696 177.584 0.118 0.000 1.176 157 A CA 1.232 53.381 52.037 0.187 0.000 0.631 157 A CB -0.449 18.731 19.000 0.300 0.000 0.814 157 A HN 0.278 nan 8.150 nan 0.000 0.446 158 L N -1.463 119.635 121.223 -0.208 0.000 2.044 158 L HA -0.057 4.282 4.340 -0.001 0.000 0.205 158 L C 2.324 179.012 176.870 -0.303 0.000 1.075 158 L CA 2.594 56.963 54.840 -0.786 0.000 0.747 158 L CB -0.620 40.968 42.059 -0.784 0.000 0.903 158 L HN 0.360 nan 8.230 nan 0.000 0.435 159 M N -0.206 119.293 119.600 -0.168 0.000 2.108 159 M HA -0.200 4.279 4.480 -0.001 0.000 0.261 159 M C 2.432 178.714 176.300 -0.030 0.000 1.066 159 M CA 1.701 56.945 55.300 -0.093 0.000 1.107 159 M CB -0.585 31.969 32.600 -0.078 0.000 1.356 159 M HN 0.215 nan 8.290 nan 0.000 0.406 160 R N -1.605 118.906 120.500 0.019 0.000 2.091 160 R HA -0.188 4.152 4.340 -0.001 0.000 0.238 160 R C 2.221 178.572 176.300 0.084 0.000 1.136 160 R CA 1.931 58.065 56.100 0.057 0.000 0.959 160 R CB -0.755 29.607 30.300 0.103 0.000 0.856 160 R HN 0.465 nan 8.270 nan 0.000 0.437 161 F N 0.863 120.821 119.950 0.013 0.000 2.069 161 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 161 F C 2.020 177.837 175.800 0.029 0.000 1.113 161 F CA 1.484 59.529 58.000 0.074 0.000 1.214 161 F CB -0.306 38.806 39.000 0.186 0.000 0.978 161 F HN -0.265 nan 8.300 nan 0.000 0.474 162 V N -0.448 119.457 119.914 -0.015 0.000 2.453 162 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 162 V C 2.272 178.292 176.094 -0.124 0.000 1.048 162 V CA 2.124 64.374 62.300 -0.083 0.000 1.049 162 V CB -1.015 30.830 31.823 0.037 0.000 0.672 162 V HN 0.420 nan 8.190 nan 0.000 0.457 163 T N -0.312 114.189 114.554 -0.090 0.000 2.684 163 T HA -0.236 4.113 4.350 -0.001 0.000 0.267 163 T C 2.174 176.813 174.700 -0.102 0.000 1.036 163 T CA 2.031 64.084 62.100 -0.078 0.000 1.148 163 T CB -0.366 68.472 68.868 -0.051 0.000 0.863 163 T HN 0.534 nan 8.240 nan 0.000 0.436 164 S N 0.480 116.105 115.700 -0.124 0.000 2.365 164 S HA -0.155 4.315 4.470 -0.001 0.000 0.225 164 S C 2.158 176.655 174.600 -0.171 0.000 1.039 164 S CA 1.678 59.795 58.200 -0.139 0.000 1.033 164 S CB -0.649 62.466 63.200 -0.141 0.000 0.887 164 S HN 0.292 nan 8.310 nan 0.000 0.447 165 V N 1.717 121.473 119.914 -0.263 0.000 2.295 165 V HA -0.121 3.998 4.120 -0.001 0.000 0.246 165 V C 2.614 178.635 176.094 -0.121 0.000 1.049 165 V CA 2.262 64.433 62.300 -0.216 0.000 1.024 165 V CB -0.658 30.983 31.823 -0.303 0.000 0.648 165 V HN 0.528 nan 8.190 nan 0.000 0.447 166 K N 0.466 120.797 120.400 -0.116 0.000 2.217 166 K HA -0.114 4.205 4.320 -0.001 0.000 0.202 166 K C 2.097 178.623 176.600 -0.123 0.000 1.051 166 K CA 1.310 57.534 56.287 -0.104 0.000 0.952 166 K CB -0.127 32.320 32.500 -0.090 0.000 0.736 166 K HN 0.600 nan 8.250 nan 0.000 0.453 167 S N -1.153 114.488 115.700 -0.099 0.000 2.603 167 S HA 0.100 4.569 4.470 -0.001 0.000 0.220 167 S C 1.137 175.693 174.600 -0.073 0.000 0.967 167 S CA 0.519 58.670 58.200 -0.082 0.000 0.920 167 S CB 0.271 63.434 63.200 -0.062 0.000 0.773 167 S HN 0.483 nan 8.310 nan 0.000 0.529 168 G N 1.233 109.991 108.800 -0.071 0.000 2.163 168 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.213 168 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.213 168 G C 0.170 175.047 174.900 -0.039 0.000 0.991 168 G CA 0.055 45.126 45.100 -0.048 0.000 0.653 168 G HN 1.451 nan 8.290 nan 0.000 0.518 169 S N -0.071 115.594 115.700 -0.057 0.000 2.550 169 S HA 0.262 4.731 4.470 -0.001 0.000 0.285 169 S C 0.982 175.579 174.600 -0.005 0.000 1.326 169 S CA 0.886 59.042 58.200 -0.073 0.000 1.037 169 S CB 1.132 64.260 63.200 -0.119 0.000 0.838 169 S HN 0.141 nan 8.310 nan 0.000 0.519 170 D N 0.568 120.956 120.400 -0.020 0.000 2.183 170 D HA 0.138 4.777 4.640 -0.001 0.000 0.205 170 D C 0.360 176.830 176.300 0.284 0.000 0.962 170 D CA 1.318 55.416 54.000 0.163 0.000 0.849 170 D CB -0.050 40.813 40.800 0.106 0.000 0.978 170 D HN 0.838 nan 8.370 nan 0.000 0.488 171 Y N -1.415 118.941 120.300 0.093 0.000 2.562 171 Y HA 0.702 5.251 4.550 -0.002 0.000 0.345 171 Y C -1.341 174.585 175.900 0.043 0.000 1.045 171 Y CA -1.633 56.506 58.100 0.065 0.000 1.028 171 Y CB 1.450 39.953 38.460 0.071 0.000 1.297 171 Y HN -0.138 nan 8.280 nan 0.000 0.463 172 A N 1.208 124.197 122.820 0.282 0.000 2.449 172 A HA 0.773 5.092 4.320 -0.001 0.000 0.302 172 A C -1.651 176.223 177.584 0.484 0.000 1.048 172 A CA -0.734 51.445 52.037 0.237 0.000 0.708 172 A CB 1.064 19.962 19.000 -0.170 0.000 1.274 172 A HN 0.960 nan 8.150 nan 0.000 0.410 173 C N 1.559 121.165 119.300 0.510 0.000 2.379 173 C HA 0.870 5.329 4.460 -0.001 0.000 0.323 173 C C 0.749 175.924 174.990 0.307 0.000 1.262 173 C CA -0.283 58.964 59.018 0.382 0.000 1.581 173 C CB 0.537 28.415 27.740 0.229 0.000 2.221 173 C HN 1.105 nan 8.230 nan 0.000 0.497 174 A N 4.603 127.407 122.820 -0.027 0.000 2.340 174 A HA 0.933 5.252 4.320 -0.001 0.000 0.331 174 A C -2.732 174.620 177.584 -0.387 0.000 1.140 174 A CA -1.283 50.471 52.037 -0.471 0.000 0.801 174 A CB 0.675 19.163 19.000 -0.853 0.000 1.234 174 A HN 0.637 nan 8.150 nan 0.000 0.469 175 P HA 0.428 nan 4.420 nan 0.000 0.275 175 P C -0.884 176.241 177.300 -0.291 0.000 1.266 175 P CA -0.339 62.567 63.100 -0.323 0.000 0.793 175 P CB 0.593 32.114 31.700 -0.299 0.000 1.074 176 V N 0.291 120.118 119.914 -0.145 0.000 2.588 176 V HA 0.300 4.419 4.120 -0.001 0.000 0.304 176 V C -0.891 175.208 176.094 0.009 0.000 1.042 176 V CA -0.591 61.669 62.300 -0.068 0.000 0.877 176 V CB 1.351 33.149 31.823 -0.042 0.000 0.996 176 V HN 0.412 nan 8.190 nan 0.000 0.425 177 Y N 3.018 123.257 120.300 -0.101 0.000 2.334 177 Y HA 0.621 5.170 4.550 -0.001 0.000 0.328 177 Y C 0.478 176.342 175.900 -0.060 0.000 1.130 177 Y CA -0.156 57.881 58.100 -0.105 0.000 1.163 177 Y CB 1.917 40.288 38.460 -0.149 0.000 1.207 177 Y HN 0.642 nan 8.280 nan 0.000 0.471 178 S N 4.038 119.386 115.700 -0.586 0.000 2.474 178 S HA 0.255 4.724 4.470 -0.001 0.000 0.321 178 S C 0.154 174.424 174.600 -0.551 0.000 1.080 178 S CA -0.448 57.538 58.200 -0.356 0.000 1.106 178 S CB 0.304 63.416 63.200 -0.146 0.000 0.984 178 S HN 0.940 nan 8.310 nan 0.000 0.464 179 H N 3.280 122.288 119.070 -0.103 0.000 2.387 179 H HA -0.020 4.535 4.556 -0.002 0.000 0.299 179 H C 1.741 177.167 175.328 0.164 0.000 1.090 179 H CA 2.146 58.281 56.048 0.145 0.000 1.332 179 H CB 0.047 29.953 29.762 0.240 0.000 1.386 179 H HN 0.565 nan 8.280 nan 0.000 0.516 180 L N 0.040 121.336 121.223 0.122 0.000 1.994 180 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 180 L C 1.722 178.617 176.870 0.042 0.000 1.071 180 L CA 1.869 56.730 54.840 0.035 0.000 0.745 180 L CB -0.417 41.514 42.059 -0.214 0.000 0.892 180 L HN 0.389 nan 8.230 nan 0.000 0.431 181 H N -1.983 117.119 119.070 0.053 0.000 2.551 181 H HA -0.021 4.534 4.556 -0.001 0.000 0.266 181 H C 0.294 175.605 175.328 -0.027 0.000 0.977 181 H CA 0.660 56.714 56.048 0.010 0.000 1.163 181 H CB -0.153 29.571 29.762 -0.062 0.000 1.381 181 H HN 0.490 nan 8.280 nan 0.000 0.581 182 Y N 0.919 121.121 120.300 -0.163 0.000 4.272 182 Y HA -0.286 4.263 4.550 -0.001 0.000 0.232 182 Y C -0.791 174.918 175.900 -0.318 0.000 1.149 182 Y CA 0.710 58.668 58.100 -0.236 0.000 1.961 182 Y CB -1.235 36.986 38.460 -0.399 0.000 1.611 182 Y HN 0.287 nan 8.280 nan 0.000 0.682 183 D N -0.933 119.117 120.400 -0.584 0.000 2.615 183 D HA 0.411 5.051 4.640 -0.001 0.000 0.267 183 D C -0.398 175.674 176.300 -0.379 0.000 1.236 183 D CA -0.411 53.371 54.000 -0.363 0.000 0.839 183 D CB 1.202 41.896 40.800 -0.177 0.000 1.380 183 D HN -0.063 nan 8.370 nan 0.000 0.433 184 I N 1.633 122.162 120.570 -0.069 0.000 2.692 184 I HA 0.133 4.302 4.170 -0.001 0.000 0.284 184 I C 0.576 176.652 176.117 -0.069 0.000 1.159 184 I CA 0.080 61.370 61.300 -0.017 0.000 1.423 184 I CB 0.082 38.093 38.000 0.019 0.000 1.380 184 I HN 0.310 nan 8.210 nan 0.000 0.580 185 I N 7.706 128.241 120.570 -0.059 0.000 2.352 185 I HA 0.182 4.351 4.170 -0.001 0.000 0.290 185 I C -1.979 174.112 176.117 -0.043 0.000 1.036 185 I CA -1.662 59.608 61.300 -0.049 0.000 1.336 185 I CB 0.478 38.463 38.000 -0.026 0.000 1.407 185 I HN 0.298 nan 8.210 nan 0.000 0.497 186 P HA 0.020 nan 4.420 nan 0.000 0.260 186 P C 0.875 178.156 177.300 -0.030 0.000 1.185 186 P CA 0.772 63.849 63.100 -0.038 0.000 0.763 186 P CB 0.469 32.142 31.700 -0.045 0.000 0.776 187 G N 2.329 111.114 108.800 -0.025 0.000 2.179 187 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.260 187 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.260 187 G C 0.417 175.304 174.900 -0.021 0.000 0.977 187 G CA -0.001 45.087 45.100 -0.019 0.000 0.641 187 G HN 0.860 nan 8.290 nan 0.000 0.533 188 A N 0.264 123.068 122.820 -0.026 0.000 2.327 188 A HA 0.719 5.038 4.320 -0.001 0.000 0.283 188 A C 0.305 177.867 177.584 -0.037 0.000 1.127 188 A CA 0.505 52.526 52.037 -0.027 0.000 0.810 188 A CB 0.454 19.438 19.000 -0.025 0.000 1.066 188 A HN 1.045 nan 8.150 nan 0.000 0.492 189 E N 1.487 121.669 120.200 -0.030 0.000 2.356 189 E HA 0.475 4.824 4.350 -0.001 0.000 0.275 189 E C -1.095 175.491 176.600 -0.023 0.000 0.904 189 E CA -0.859 55.520 56.400 -0.034 0.000 0.757 189 E CB 1.361 31.055 29.700 -0.011 0.000 1.232 189 E HN 0.613 nan 8.360 nan 0.000 0.442 190 Q N 2.026 121.807 119.800 -0.031 0.000 2.314 190 Q HA 0.386 4.725 4.340 -0.001 0.000 0.259 190 Q C -1.413 174.634 176.000 0.079 0.000 0.951 190 Q CA -0.775 55.032 55.803 0.007 0.000 0.909 190 Q CB 1.680 30.407 28.738 -0.019 0.000 1.236 190 Q HN 0.494 nan 8.270 nan 0.000 0.444 191 V N 4.843 124.808 119.914 0.085 0.000 2.370 191 V HA 0.350 4.469 4.120 -0.001 0.000 0.283 191 V C -0.369 175.814 176.094 0.149 0.000 1.023 191 V CA -0.662 61.713 62.300 0.125 0.000 0.857 191 V CB 1.542 33.386 31.823 0.034 0.000 0.985 191 V HN 0.593 nan 8.190 nan 0.000 0.443 192 V N 6.673 126.727 119.914 0.234 0.000 2.417 192 V HA 0.508 4.627 4.120 -0.001 0.000 0.291 192 V C 0.139 176.292 176.094 0.098 0.000 1.024 192 V CA -0.667 61.740 62.300 0.177 0.000 0.861 192 V CB 1.760 33.756 31.823 0.288 0.000 0.985 192 V HN 0.801 nan 8.190 nan 0.000 0.436 193 R N 5.321 125.807 120.500 -0.024 0.000 2.335 193 R HA 0.328 4.667 4.340 -0.001 0.000 0.302 193 R C 0.179 176.166 176.300 -0.522 0.000 1.147 193 R CA -0.547 55.454 56.100 -0.165 0.000 1.111 193 R CB 0.391 30.558 30.300 -0.220 0.000 1.122 193 R HN 1.096 nan 8.270 nan 0.000 0.557 194 H N -0.411 118.692 119.070 0.054 0.000 2.445 194 H HA -0.101 4.454 4.556 -0.001 0.000 0.322 194 H C -2.380 172.978 175.328 0.051 0.000 1.053 194 H CA -0.545 55.523 56.048 0.034 0.000 1.109 194 H CB -1.581 28.200 29.762 0.031 0.000 1.546 194 H HN 0.322 nan 8.280 nan 0.000 0.397 195 P HA 0.041 nan 4.420 nan 0.000 0.271 195 P C 0.902 178.266 177.300 0.108 0.000 1.233 195 P CA -0.184 62.944 63.100 0.046 0.000 0.789 195 P CB 1.000 32.731 31.700 0.051 0.000 0.951 196 D N 0.086 120.558 120.400 0.119 0.000 2.224 196 D HA 0.047 4.686 4.640 -0.001 0.000 0.205 196 D C 0.616 177.011 176.300 0.159 0.000 0.965 196 D CA 1.447 55.534 54.000 0.146 0.000 0.852 196 D CB 0.321 41.213 40.800 0.153 0.000 0.947 196 D HN 0.353 nan 8.370 nan 0.000 0.494 197 I N 1.102 121.755 120.570 0.138 0.000 2.586 197 I HA 0.159 4.328 4.170 -0.001 0.000 0.288 197 I C -1.385 174.813 176.117 0.135 0.000 1.147 197 I CA -0.862 60.538 61.300 0.167 0.000 1.047 197 I CB 2.805 40.882 38.000 0.129 0.000 1.244 197 I HN -0.225 nan 8.210 nan 0.000 0.429 198 L N 8.041 129.352 121.223 0.146 0.000 2.313 198 L HA 0.646 4.985 4.340 -0.001 0.000 0.283 198 L C -1.038 175.903 176.870 0.118 0.000 1.013 198 L CA -0.073 54.846 54.840 0.133 0.000 0.816 198 L CB 1.356 43.498 42.059 0.138 0.000 1.236 198 L HN 0.400 nan 8.230 nan 0.000 0.419 199 I N 5.840 126.470 120.570 0.099 0.000 2.354 199 I HA 0.357 4.526 4.170 -0.001 0.000 0.292 199 I C -0.897 175.256 176.117 0.060 0.000 0.989 199 I CA -0.623 60.708 61.300 0.052 0.000 1.188 199 I CB 1.708 39.736 38.000 0.047 0.000 1.342 199 I HN 0.494 nan 8.210 nan 0.000 0.457 200 L N 7.378 128.602 121.223 0.002 0.000 2.325 200 L HA 0.472 4.812 4.340 -0.001 0.000 0.281 200 L C -0.477 176.388 176.870 -0.009 0.000 1.004 200 L CA 0.052 54.924 54.840 0.054 0.000 0.823 200 L CB 1.327 43.479 42.059 0.155 0.000 1.236 200 L HN 0.594 nan 8.230 nan 0.000 0.415 201 E N 4.116 124.335 120.200 0.031 0.000 2.176 201 E HA 0.739 5.088 4.350 -0.001 0.000 0.267 201 E C -1.014 175.599 176.600 0.022 0.000 0.893 201 E CA -0.639 55.769 56.400 0.013 0.000 0.761 201 E CB 1.657 31.376 29.700 0.033 0.000 1.133 201 E HN 0.867 nan 8.360 nan 0.000 0.409 202 G N 2.987 111.784 108.800 -0.005 0.000 2.519 202 G HA2 0.138 4.097 3.960 -0.001 0.000 0.292 202 G HA3 0.138 4.097 3.960 -0.001 0.000 0.292 202 G C 0.532 175.406 174.900 -0.044 0.000 1.507 202 G CA -0.720 44.368 45.100 -0.019 0.000 0.806 202 G HN 0.578 nan 8.290 nan 0.000 0.523 203 L N 0.018 121.221 121.223 -0.032 0.000 2.030 203 L HA -0.217 4.122 4.340 -0.001 0.000 0.222 203 L C 1.865 178.697 176.870 -0.064 0.000 1.082 203 L CA 1.638 56.451 54.840 -0.046 0.000 0.785 203 L CB -0.112 41.944 42.059 -0.006 0.000 0.895 203 L HN 0.492 nan 8.230 nan 0.000 0.439 204 N N -0.785 117.846 118.700 -0.115 0.000 2.234 204 N HA 0.073 4.812 4.740 -0.001 0.000 0.227 204 N C 1.405 176.872 175.510 -0.071 0.000 1.151 204 N CA 0.414 53.406 53.050 -0.097 0.000 0.865 204 N CB 0.932 39.337 38.487 -0.138 0.000 1.066 204 N HN 0.267 nan 8.380 nan 0.000 0.515 205 V N -1.670 118.233 119.914 -0.018 0.000 2.720 205 V HA -0.034 4.086 4.120 -0.001 0.000 0.256 205 V C 1.608 177.813 176.094 0.185 0.000 1.082 205 V CA 1.259 63.617 62.300 0.096 0.000 1.101 205 V CB -0.615 31.341 31.823 0.221 0.000 0.693 205 V HN 0.169 nan 8.190 nan 0.000 0.479 206 L N -0.447 120.867 121.223 0.152 0.000 2.607 206 L HA 0.215 4.554 4.340 -0.001 0.000 0.228 206 L C 1.419 178.311 176.870 0.038 0.000 1.123 206 L CA 0.045 54.974 54.840 0.148 0.000 0.890 206 L CB -0.172 41.995 42.059 0.181 0.000 1.103 206 L HN 0.392 nan 8.230 nan 0.000 0.468 207 Q N 0.194 119.995 119.800 0.002 0.000 2.469 207 Q HA -0.002 4.337 4.340 -0.001 0.000 0.279 207 Q C 0.126 176.095 176.000 -0.051 0.000 1.097 207 Q CA 0.956 56.745 55.803 -0.023 0.000 0.951 207 Q CB 0.784 29.501 28.738 -0.034 0.000 1.297 207 Q HN 0.022 nan 8.270 nan 0.000 0.465 208 T N -0.896 113.635 114.554 -0.039 0.000 2.865 208 T HA 0.795 5.144 4.350 -0.001 0.000 0.294 208 T C -0.819 173.861 174.700 -0.033 0.000 1.119 208 T CA 0.153 62.225 62.100 -0.047 0.000 1.007 208 T CB 1.830 70.675 68.868 -0.038 0.000 1.225 208 T HN 0.817 nan 8.240 nan 0.000 0.515 209 G N 1.357 110.136 108.800 -0.034 0.000 2.321 209 G HA2 0.431 4.390 3.960 -0.001 0.000 0.296 209 G HA3 0.431 4.390 3.960 -0.001 0.000 0.296 209 G C -2.400 172.487 174.900 -0.022 0.000 1.287 209 G CA -0.456 44.631 45.100 -0.022 0.000 0.846 209 G HN 0.516 nan 8.290 nan 0.000 0.508 210 P HA 0.158 nan 4.420 nan 0.000 0.242 210 P C 0.543 177.835 177.300 -0.014 0.000 1.197 210 P CA 1.000 64.094 63.100 -0.011 0.000 0.765 210 P CB 0.407 32.105 31.700 -0.004 0.000 0.936 211 T N -0.466 114.076 114.554 -0.020 0.000 2.901 211 T HA 0.426 4.775 4.350 -0.001 0.000 0.293 211 T C -0.905 173.771 174.700 -0.040 0.000 1.084 211 T CA -0.848 61.237 62.100 -0.024 0.000 1.008 211 T CB 0.897 69.755 68.868 -0.017 0.000 1.170 211 T HN -0.229 nan 8.240 nan 0.000 0.509 212 L N 3.559 124.756 121.223 -0.044 0.000 2.499 212 L HA 0.397 4.736 4.340 -0.001 0.000 0.273 212 L C -0.152 176.667 176.870 -0.084 0.000 1.195 212 L CA 1.135 55.938 54.840 -0.063 0.000 0.882 212 L CB -0.169 41.858 42.059 -0.054 0.000 1.133 212 L HN 0.685 nan 8.230 nan 0.000 0.483 213 M N 3.361 122.888 119.600 -0.122 0.000 2.755 213 M HA 0.298 4.777 4.480 -0.001 0.000 0.298 213 M C 1.183 177.330 176.300 -0.254 0.000 1.251 213 M CA -0.786 54.417 55.300 -0.162 0.000 0.817 213 M CB 1.455 33.965 32.600 -0.149 0.000 1.760 213 M HN 0.395 nan 8.290 nan 0.000 0.473 214 V N -1.523 118.210 119.914 -0.302 0.000 2.453 214 V HA -0.213 3.906 4.120 -0.001 0.000 0.252 214 V C 2.036 177.508 176.094 -1.037 0.000 1.068 214 V CA 2.411 64.431 62.300 -0.467 0.000 1.070 214 V CB -1.571 30.071 31.823 -0.301 0.000 0.664 214 V HN 1.053 nan 8.190 nan 0.000 0.461 215 S N 0.179 115.347 115.700 -0.886 0.000 2.400 215 S HA -0.276 4.193 4.470 -0.001 0.000 0.232 215 S C 1.651 175.897 174.600 -0.591 0.000 1.025 215 S CA 1.721 59.355 58.200 -0.943 0.000 0.993 215 S CB -0.865 62.141 63.200 -0.324 0.000 0.808 215 S HN 0.728 nan 8.310 nan 0.000 0.478 216 D N 1.426 121.593 120.400 -0.388 0.000 2.269 216 D HA 0.091 4.730 4.640 -0.001 0.000 0.208 216 D C 1.610 177.803 176.300 -0.179 0.000 0.963 216 D CA 0.688 54.562 54.000 -0.211 0.000 0.864 216 D CB -0.057 40.656 40.800 -0.144 0.000 0.936 216 D HN 0.451 nan 8.370 nan 0.000 0.505 217 L N -0.031 121.030 121.223 -0.270 0.000 2.591 217 L HA 0.147 4.486 4.340 -0.001 0.000 0.228 217 L C 0.730 177.605 176.870 0.008 0.000 1.133 217 L CA -0.080 54.688 54.840 -0.121 0.000 0.880 217 L CB -0.149 41.846 42.059 -0.107 0.000 1.033 217 L HN -0.145 nan 8.230 nan 0.000 0.450 218 F N 1.056 120.976 119.950 -0.051 0.000 2.443 218 F HA 0.011 4.537 4.527 -0.002 0.000 0.353 218 F C 1.261 176.987 175.800 -0.124 0.000 1.101 218 F CA -0.748 57.203 58.000 -0.082 0.000 1.226 218 F CB 0.991 39.955 39.000 -0.059 0.000 1.140 218 F HN 0.058 nan 8.300 nan 0.000 0.557 219 D N 2.796 123.151 120.400 -0.074 0.000 2.354 219 D HA 0.029 4.669 4.640 -0.001 0.000 0.209 219 D C -0.357 175.869 176.300 -0.124 0.000 1.015 219 D CA 0.941 54.763 54.000 -0.297 0.000 0.867 219 D CB 0.551 40.810 40.800 -0.902 0.000 0.933 219 D HN 0.279 nan 8.370 nan 0.000 0.520 220 F N 0.530 120.367 119.950 -0.188 0.000 2.708 220 F HA 0.237 4.763 4.527 -0.001 0.000 0.309 220 F C -1.490 174.274 175.800 -0.061 0.000 1.120 220 F CA -0.817 57.175 58.000 -0.014 0.000 0.978 220 F CB 1.451 40.542 39.000 0.151 0.000 1.283 220 F HN -0.220 nan 8.300 nan 0.000 0.439 221 S N 4.582 120.042 115.700 -0.400 0.000 2.564 221 S HA 0.890 5.359 4.470 -0.001 0.000 0.274 221 S C -1.941 172.553 174.600 -0.176 0.000 1.124 221 S CA -0.858 57.220 58.200 -0.203 0.000 0.869 221 S CB 2.139 65.285 63.200 -0.090 0.000 1.105 221 S HN 0.735 nan 8.310 nan 0.000 0.472 222 L N 2.182 123.389 121.223 -0.026 0.000 2.365 222 L HA 0.564 4.904 4.340 -0.001 0.000 0.273 222 L C -1.472 175.435 176.870 0.061 0.000 1.000 222 L CA -0.805 54.054 54.840 0.032 0.000 0.819 222 L CB 1.933 44.032 42.059 0.067 0.000 1.284 222 L HN 0.882 nan 8.230 nan 0.000 0.418 223 Y N 2.893 123.163 120.300 -0.050 0.000 2.328 223 Y HA 0.523 5.072 4.550 -0.002 0.000 0.333 223 Y C -0.615 175.268 175.900 -0.029 0.000 0.958 223 Y CA -0.889 57.191 58.100 -0.033 0.000 1.167 223 Y CB 1.497 39.933 38.460 -0.039 0.000 1.151 223 Y HN 0.222 nan 8.280 nan 0.000 0.470 224 V N 6.322 126.121 119.914 -0.190 0.000 2.389 224 V HA 0.168 4.287 4.120 -0.001 0.000 0.264 224 V C -0.273 175.788 176.094 -0.054 0.000 1.049 224 V CA -0.162 62.097 62.300 -0.068 0.000 0.932 224 V CB 0.714 32.508 31.823 -0.048 0.000 1.011 224 V HN 0.697 nan 8.190 nan 0.000 0.475 225 D N 3.200 123.677 120.400 0.128 0.000 2.269 225 D HA 0.873 5.512 4.640 -0.001 0.000 0.244 225 D C -0.305 176.057 176.300 0.103 0.000 0.992 225 D CA 0.032 54.152 54.000 0.200 0.000 0.894 225 D CB 2.250 43.187 40.800 0.229 0.000 1.248 225 D HN 0.783 nan 8.370 nan 0.000 0.468 226 A N 1.735 124.578 122.820 0.038 0.000 2.586 226 A HA 0.555 4.874 4.320 -0.001 0.000 0.290 226 A C -0.865 176.647 177.584 -0.121 0.000 1.086 226 A CA -0.779 51.215 52.037 -0.071 0.000 0.665 226 A CB 0.993 19.850 19.000 -0.239 0.000 1.279 226 A HN 0.502 nan 8.150 nan 0.000 0.423 227 R N 0.357 120.756 120.500 -0.169 0.000 2.570 227 R HA 0.162 4.501 4.340 -0.001 0.000 0.277 227 R C 1.062 177.246 176.300 -0.193 0.000 1.039 227 R CA 0.136 56.147 56.100 -0.149 0.000 1.065 227 R CB 0.346 30.563 30.300 -0.138 0.000 0.964 227 R HN 0.696 nan 8.270 nan 0.000 0.428 228 I N 2.417 122.934 120.570 -0.087 0.000 2.264 228 I HA -0.322 3.847 4.170 -0.001 0.000 0.248 228 I C 1.307 177.362 176.117 -0.103 0.000 1.111 228 I CA 1.792 63.086 61.300 -0.011 0.000 1.382 228 I CB 0.163 38.212 38.000 0.083 0.000 1.060 228 I HN 0.630 nan 8.210 nan 0.000 0.418 229 E N 0.804 120.916 120.200 -0.147 0.000 2.077 229 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 229 E C 1.810 178.192 176.600 -0.363 0.000 0.989 229 E CA 1.489 57.766 56.400 -0.205 0.000 0.800 229 E CB -0.233 29.384 29.700 -0.138 0.000 0.746 229 E HN 0.525 nan 8.360 nan 0.000 0.452 230 D N 0.161 120.291 120.400 -0.450 0.000 2.117 230 D HA -0.115 4.525 4.640 -0.001 0.000 0.197 230 D C 1.982 177.554 176.300 -1.214 0.000 0.987 230 D CA 0.862 54.411 54.000 -0.752 0.000 0.829 230 D CB -0.195 40.139 40.800 -0.777 0.000 0.961 230 D HN 0.214 nan 8.370 nan 0.000 0.460 231 I N 1.011 120.982 120.570 -0.999 0.000 2.286 231 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 231 I C 2.478 178.103 176.117 -0.821 0.000 1.115 231 I CA 0.979 61.786 61.300 -0.822 0.000 1.392 231 I CB -0.253 37.562 38.000 -0.309 0.000 1.065 231 I HN 0.024 nan 8.210 nan 0.000 0.418 232 E N 0.981 120.523 120.200 -1.098 0.000 2.077 232 E HA -0.327 4.023 4.350 -0.001 0.000 0.193 232 E C 2.182 178.403 176.600 -0.632 0.000 0.989 232 E CA 1.415 56.943 56.400 -1.454 0.000 0.800 232 E CB 0.005 28.900 29.700 -1.343 0.000 0.746 232 E HN 0.337 nan 8.360 nan 0.000 0.452 233 Q N 0.223 119.754 119.800 -0.449 0.000 2.061 233 Q HA -0.182 4.158 4.340 -0.001 0.000 0.204 233 Q C 1.682 177.704 176.000 0.037 0.000 0.984 233 Q CA 2.309 58.001 55.803 -0.185 0.000 0.846 233 Q CB -0.556 28.099 28.738 -0.138 0.000 0.902 233 Q HN 0.439 nan 8.270 nan 0.000 0.421 234 W N -0.483 120.741 121.300 -0.126 0.000 2.374 234 W HA -0.137 4.522 4.660 -0.002 0.000 0.288 234 W C 2.223 178.742 176.519 0.001 0.000 1.218 234 W CA 0.844 58.182 57.345 -0.012 0.000 1.245 234 W CB -1.480 28.001 29.460 0.035 0.000 1.126 234 W HN 0.344 nan 8.180 nan 0.000 0.545 235 Y N 0.613 120.941 120.300 0.048 0.000 2.184 235 Y HA -0.167 4.382 4.550 -0.002 0.000 0.290 235 Y C 2.368 178.301 175.900 0.055 0.000 1.129 235 Y CA 1.995 60.123 58.100 0.045 0.000 1.144 235 Y CB -0.747 37.683 38.460 -0.050 0.000 0.995 235 Y HN -0.267 nan 8.280 nan 0.000 0.513 236 V N -0.146 119.718 119.914 -0.084 0.000 2.295 236 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 236 V C 2.714 178.762 176.094 -0.076 0.000 1.049 236 V CA 2.203 64.418 62.300 -0.142 0.000 1.024 236 V CB -1.113 30.657 31.823 -0.088 0.000 0.648 236 V HN 0.602 nan 8.190 nan 0.000 0.447 237 S N -0.028 115.661 115.700 -0.018 0.000 2.382 237 S HA -0.261 4.208 4.470 -0.001 0.000 0.228 237 S C 2.204 176.792 174.600 -0.020 0.000 1.027 237 S CA 1.856 60.061 58.200 0.009 0.000 0.991 237 S CB -0.383 62.852 63.200 0.058 0.000 0.823 237 S HN 0.578 nan 8.310 nan 0.000 0.469 238 R N -0.840 119.635 120.500 -0.042 0.000 2.090 238 R HA -0.021 4.318 4.340 -0.001 0.000 0.228 238 R C 2.140 178.342 176.300 -0.163 0.000 1.110 238 R CA 1.361 57.399 56.100 -0.103 0.000 0.973 238 R CB -0.593 29.659 30.300 -0.080 0.000 0.869 238 R HN 0.542 nan 8.270 nan 0.000 0.440 239 F N 1.044 120.784 119.950 -0.349 0.000 2.065 239 F HA -0.284 4.242 4.527 -0.002 0.000 0.298 239 F C 1.743 177.435 175.800 -0.180 0.000 1.112 239 F CA 1.426 59.247 58.000 -0.299 0.000 1.212 239 F CB -0.155 38.605 39.000 -0.400 0.000 0.975 239 F HN 0.033 nan 8.300 nan 0.000 0.476 240 L N 0.407 121.727 121.223 0.161 0.000 2.042 240 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 240 L C 2.701 179.541 176.870 -0.050 0.000 1.076 240 L CA 1.941 56.836 54.840 0.092 0.000 0.749 240 L CB -1.504 40.596 42.059 0.067 0.000 0.893 240 L HN 0.220 nan 8.230 nan 0.000 0.432 241 A N -1.365 121.390 122.820 -0.108 0.000 2.019 241 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 241 A C 2.243 179.665 177.584 -0.269 0.000 1.164 241 A CA 1.785 53.729 52.037 -0.156 0.000 0.644 241 A CB -0.557 18.356 19.000 -0.145 0.000 0.805 241 A HN 0.439 nan 8.150 nan 0.000 0.449 242 M N -1.331 117.983 119.600 -0.477 0.000 2.595 242 M HA -0.001 4.478 4.480 -0.001 0.000 0.248 242 M C 1.846 177.672 176.300 -0.791 0.000 1.119 242 M CA 0.420 55.230 55.300 -0.815 0.000 1.079 242 M CB -0.017 31.715 32.600 -1.446 0.000 1.472 242 M HN 0.327 nan 8.290 nan 0.000 0.501 243 R N 0.090 120.366 120.500 -0.373 0.000 2.159 243 R HA -0.112 4.227 4.340 -0.001 0.000 0.237 243 R C 1.976 178.246 176.300 -0.049 0.000 1.131 243 R CA 1.953 58.027 56.100 -0.043 0.000 0.982 243 R CB -0.811 29.522 30.300 0.054 0.000 0.868 243 R HN 0.435 nan 8.270 nan 0.000 0.453 244 T N -4.077 110.414 114.554 -0.104 0.000 3.023 244 T HA 0.107 4.457 4.350 -0.001 0.000 0.253 244 T C 1.463 176.113 174.700 -0.083 0.000 1.038 244 T CA 0.351 62.416 62.100 -0.059 0.000 0.962 244 T CB 0.360 69.202 68.868 -0.042 0.000 1.018 244 T HN 0.301 nan 8.240 nan 0.000 0.521 245 T N 0.660 115.120 114.554 -0.157 0.000 3.538 245 T HA 0.539 4.888 4.350 -0.001 0.000 0.204 245 T C 2.280 176.904 174.700 -0.127 0.000 0.870 245 T CA 0.557 62.571 62.100 -0.144 0.000 1.727 245 T CB -0.862 67.903 68.868 -0.170 0.000 1.685 245 T HN 0.202 nan 8.240 nan 0.000 0.454 246 A N 0.939 123.629 122.820 -0.217 0.000 1.873 246 A HA 0.188 4.508 4.320 -0.001 0.000 0.215 246 A C 2.074 179.714 177.584 0.092 0.000 1.186 246 A CA 1.236 53.216 52.037 -0.095 0.000 0.616 246 A CB -1.214 17.718 19.000 -0.114 0.000 0.823 246 A HN 0.544 nan 8.150 nan 0.000 0.442 247 F N 0.361 120.302 119.950 -0.016 0.000 2.546 247 F HA 0.053 4.579 4.527 -0.001 0.000 0.298 247 F C 2.562 178.443 175.800 0.134 0.000 1.120 247 F CA -0.064 57.953 58.000 0.030 0.000 1.456 247 F CB -1.152 37.794 39.000 -0.089 0.000 1.088 247 F HN 0.278 nan 8.300 nan 0.000 0.572 248 A N -0.920 122.043 122.820 0.240 0.000 1.929 248 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 248 A C 1.158 178.897 177.584 0.258 0.000 1.176 248 A CA 0.493 52.665 52.037 0.226 0.000 0.628 248 A CB -0.642 18.416 19.000 0.096 0.000 0.816 248 A HN 0.163 nan 8.150 nan 0.000 0.444 249 D N -0.006 120.488 120.400 0.157 0.000 2.533 249 D HA 0.035 4.674 4.640 -0.001 0.000 0.236 249 D C -1.704 174.552 176.300 -0.073 0.000 1.137 249 D CA -1.090 52.942 54.000 0.054 0.000 0.867 249 D CB 1.027 41.854 40.800 0.045 0.000 1.170 249 D HN 0.073 nan 8.370 nan 0.000 0.474 250 P HA -0.014 nan 4.420 nan 0.000 0.225 250 P C 0.655 177.784 177.300 -0.286 0.000 1.156 250 P CA 0.746 63.473 63.100 -0.620 0.000 0.787 250 P CB 0.322 31.806 31.700 -0.361 0.000 0.802 251 E N -0.544 119.601 120.200 -0.092 0.000 2.435 251 E HA 0.008 4.357 4.350 -0.001 0.000 0.195 251 E C 0.659 177.311 176.600 0.086 0.000 1.029 251 E CA -0.061 56.358 56.400 0.032 0.000 0.865 251 E CB -0.113 29.652 29.700 0.110 0.000 0.833 251 E HN 0.078 nan 8.360 nan 0.000 0.510 252 S N 0.029 115.778 115.700 0.083 0.000 2.558 252 S HA -0.127 4.342 4.470 -0.001 0.000 0.293 252 S C 0.957 175.650 174.600 0.156 0.000 1.292 252 S CA -0.174 58.133 58.200 0.178 0.000 1.063 252 S CB 0.615 63.989 63.200 0.290 0.000 0.831 252 S HN 0.338 nan 8.310 nan 0.000 0.499 253 H N 3.848 122.943 119.070 0.042 0.000 2.489 253 H HA 0.058 4.613 4.556 -0.001 0.000 0.293 253 H C 0.419 175.470 175.328 -0.462 0.000 1.066 253 H CA 1.813 57.736 56.048 -0.209 0.000 1.305 253 H CB -0.065 29.518 29.762 -0.297 0.000 1.386 253 H HN 0.678 nan 8.280 nan 0.000 0.551 254 F N -0.995 118.892 119.950 -0.105 0.000 2.772 254 F HA 0.161 4.687 4.527 -0.001 0.000 0.302 254 F C 1.505 177.023 175.800 -0.470 0.000 1.136 254 F CA -0.172 57.559 58.000 -0.449 0.000 1.322 254 F CB -0.037 38.543 39.000 -0.700 0.000 0.967 254 F HN 0.250 nan 8.300 nan 0.000 0.513 255 H N 0.580 119.589 119.070 -0.101 0.000 2.457 255 H HA -0.217 4.338 4.556 -0.001 0.000 0.297 255 H C 2.463 177.751 175.328 -0.068 0.000 1.092 255 H CA 2.306 58.340 56.048 -0.023 0.000 1.309 255 H CB -0.158 29.615 29.762 0.019 0.000 1.382 255 H HN 0.387 nan 8.280 nan 0.000 0.535 256 H N -2.017 116.853 119.070 -0.334 0.000 2.521 256 H HA -0.139 4.417 4.556 -0.001 0.000 0.286 256 H C 1.229 176.346 175.328 -0.351 0.000 1.034 256 H CA 1.156 57.001 56.048 -0.338 0.000 1.278 256 H CB -1.015 28.551 29.762 -0.326 0.000 1.386 256 H HN 0.561 nan 8.280 nan 0.000 0.567 257 Y N 0.997 120.799 120.300 -0.830 0.000 2.519 257 Y HA 0.158 4.707 4.550 -0.001 0.000 0.287 257 Y C 2.875 178.554 175.900 -0.368 0.000 1.128 257 Y CA 0.198 57.709 58.100 -0.981 0.000 1.282 257 Y CB 0.205 37.901 38.460 -1.273 0.000 1.027 257 Y HN 0.339 nan 8.280 nan 0.000 0.551 258 A N 0.499 123.276 122.820 -0.072 0.000 1.986 258 A HA -0.245 4.074 4.320 -0.001 0.000 0.220 258 A C 2.327 179.959 177.584 0.081 0.000 1.171 258 A CA 1.906 53.965 52.037 0.036 0.000 0.640 258 A CB -0.843 18.113 19.000 -0.074 0.000 0.811 258 A HN 0.416 nan 8.150 nan 0.000 0.451 259 A N -1.291 121.597 122.820 0.113 0.000 2.021 259 A HA 0.349 4.669 4.320 -0.001 0.000 0.216 259 A C 0.559 178.334 177.584 0.318 0.000 1.163 259 A CA -0.219 51.928 52.037 0.184 0.000 0.676 259 A CB -0.413 18.678 19.000 0.152 0.000 0.818 259 A HN 0.302 nan 8.150 nan 0.000 0.453 260 F N 2.098 122.109 119.950 0.100 0.000 2.642 260 F HA 0.083 4.609 4.527 -0.001 0.000 0.371 260 F C 1.611 177.464 175.800 0.089 0.000 1.120 260 F CA -0.030 58.042 58.000 0.121 0.000 1.331 260 F CB 0.007 39.123 39.000 0.194 0.000 1.044 260 F HN 0.249 nan 8.300 nan 0.000 0.594 261 S N 1.524 117.329 115.700 0.175 0.000 2.576 261 S HA 0.024 4.493 4.470 -0.001 0.000 0.272 261 S C 0.914 175.598 174.600 0.141 0.000 1.352 261 S CA -0.636 57.631 58.200 0.113 0.000 1.021 261 S CB 0.658 63.883 63.200 0.042 0.000 0.887 261 S HN 0.560 nan 8.310 nan 0.000 0.542 262 D N 1.647 122.105 120.400 0.097 0.000 2.157 262 D HA -0.181 4.458 4.640 -0.001 0.000 0.191 262 D C 2.244 178.589 176.300 0.076 0.000 1.004 262 D CA 2.306 56.356 54.000 0.083 0.000 0.854 262 D CB -0.655 40.175 40.800 0.050 0.000 0.936 262 D HN 0.739 nan 8.370 nan 0.000 0.446 263 S N -0.603 115.130 115.700 0.054 0.000 2.425 263 S HA -0.080 4.389 4.470 -0.001 0.000 0.225 263 S C 1.877 176.504 174.600 0.045 0.000 1.024 263 S CA 0.477 58.698 58.200 0.035 0.000 0.951 263 S CB -0.226 62.983 63.200 0.016 0.000 0.796 263 S HN 0.236 nan 8.310 nan 0.000 0.498 264 Q N 1.033 120.867 119.800 0.055 0.000 2.096 264 Q HA -0.030 4.309 4.340 -0.001 0.000 0.204 264 Q C 2.557 178.718 176.000 0.269 0.000 0.982 264 Q CA 1.607 57.446 55.803 0.060 0.000 0.850 264 Q CB -0.521 28.144 28.738 -0.121 0.000 0.901 264 Q HN 0.804 nan 8.270 nan 0.000 0.422 265 A N 0.049 123.056 122.820 0.312 0.000 1.898 265 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 265 A C 2.294 179.840 177.584 -0.062 0.000 1.181 265 A CA 1.084 53.276 52.037 0.260 0.000 0.620 265 A CB -0.605 18.590 19.000 0.325 0.000 0.819 265 A HN 0.210 nan 8.150 nan 0.000 0.442 266 V N -0.296 119.608 119.914 -0.017 0.000 2.332 266 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 266 V C 2.597 178.634 176.094 -0.094 0.000 1.055 266 V CA 2.019 64.272 62.300 -0.078 0.000 1.038 266 V CB -0.700 31.107 31.823 -0.026 0.000 0.651 266 V HN 0.374 nan 8.190 nan 0.000 0.450 267 V N 0.177 120.071 119.914 -0.032 0.000 2.255 267 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 267 V C 2.705 178.772 176.094 -0.044 0.000 1.051 267 V CA 2.249 64.542 62.300 -0.013 0.000 1.018 267 V CB -1.155 30.683 31.823 0.026 0.000 0.641 267 V HN 0.578 nan 8.190 nan 0.000 0.445 268 A N -0.139 122.644 122.820 -0.061 0.000 1.883 268 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 268 A C 2.406 179.742 177.584 -0.413 0.000 1.186 268 A CA 2.365 54.309 52.037 -0.155 0.000 0.624 268 A CB -0.903 18.001 19.000 -0.160 0.000 0.822 268 A HN 0.608 nan 8.150 nan 0.000 0.444 269 A N -0.670 121.685 122.820 -0.775 0.000 1.930 269 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 269 A C 2.246 179.795 177.584 -0.059 0.000 1.175 269 A CA 1.419 53.008 52.037 -0.746 0.000 0.627 269 A CB -0.448 17.970 19.000 -0.970 0.000 0.815 269 A HN 0.532 nan 8.150 nan 0.000 0.443 270 R N -0.897 119.566 120.500 -0.061 0.000 2.096 270 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 270 R C 2.197 178.567 176.300 0.118 0.000 1.127 270 R CA 1.544 57.687 56.100 0.071 0.000 0.968 270 R CB -0.174 30.140 30.300 0.023 0.000 0.861 270 R HN 0.592 nan 8.270 nan 0.000 0.440 271 E N 1.009 121.243 120.200 0.056 0.000 2.106 271 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 271 E C 1.719 178.369 176.600 0.084 0.000 0.984 271 E CA 1.057 57.496 56.400 0.066 0.000 0.806 271 E CB -0.070 29.662 29.700 0.054 0.000 0.750 271 E HN 0.284 nan 8.360 nan 0.000 0.458 272 I N -0.159 120.475 120.570 0.107 0.000 2.252 272 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 272 I C 2.349 178.514 176.117 0.081 0.000 1.102 272 I CA 1.017 62.397 61.300 0.134 0.000 1.385 272 I CB -0.550 37.582 38.000 0.219 0.000 1.064 272 I HN 0.331 nan 8.210 nan 0.000 0.414 273 W N 2.949 124.196 121.300 -0.089 0.000 2.342 273 W HA -0.232 4.427 4.660 -0.002 0.000 0.297 273 W C 2.638 179.102 176.519 -0.092 0.000 1.213 273 W CA 1.626 58.845 57.345 -0.210 0.000 1.251 273 W CB -0.238 29.118 29.460 -0.174 0.000 1.136 273 W HN 0.125 nan 8.180 nan 0.000 0.526 274 R N 0.208 120.739 120.500 0.052 0.000 2.090 274 R HA -0.129 4.211 4.340 -0.001 0.000 0.228 274 R C 2.359 178.626 176.300 -0.055 0.000 1.110 274 R CA 2.263 58.363 56.100 -0.001 0.000 0.973 274 R CB -0.512 29.833 30.300 0.075 0.000 0.869 274 R HN 0.186 nan 8.270 nan 0.000 0.440 275 T N -2.823 111.720 114.554 -0.018 0.000 3.057 275 T HA 0.196 4.545 4.350 -0.001 0.000 0.254 275 T C 1.680 176.409 174.700 0.049 0.000 1.094 275 T CA 0.261 62.366 62.100 0.009 0.000 1.088 275 T CB 0.216 69.095 68.868 0.017 0.000 0.934 275 T HN 0.181 nan 8.240 nan 0.000 0.497 276 I N 0.218 120.800 120.570 0.021 0.000 3.664 276 I HA 0.205 4.374 4.170 -0.001 0.000 0.251 276 I C 1.933 177.997 176.117 -0.089 0.000 1.134 276 I CA -0.238 61.146 61.300 0.140 0.000 1.520 276 I CB 0.176 38.288 38.000 0.186 0.000 1.638 276 I HN -0.038 nan 8.210 nan 0.000 0.431 277 N N 1.487 119.984 118.700 -0.338 0.000 2.244 277 N HA -0.134 4.605 4.740 -0.001 0.000 0.183 277 N C 1.774 176.729 175.510 -0.925 0.000 1.016 277 N CA 1.111 53.807 53.050 -0.591 0.000 0.866 277 N CB -0.249 37.862 38.487 -0.627 0.000 0.980 277 N HN 0.306 nan 8.380 nan 0.000 0.430 278 R N 1.027 120.835 120.500 -1.153 0.000 2.062 278 R HA 0.010 4.349 4.340 -0.001 0.000 0.226 278 R C -0.856 175.161 176.300 -0.473 0.000 1.125 278 R CA 0.762 56.223 56.100 -1.065 0.000 0.966 278 R CB -0.733 28.901 30.300 -1.111 0.000 0.861 278 R HN 0.092 nan 8.270 nan 0.000 0.433 279 P HA -0.098 nan 4.420 nan 0.000 0.218 279 P C 0.398 177.616 177.300 -0.138 0.000 1.149 279 P CA 1.226 64.272 63.100 -0.088 0.000 0.817 279 P CB -0.187 31.569 31.700 0.093 0.000 0.785 280 N N -0.473 117.984 118.700 -0.406 0.000 2.188 280 N HA -0.138 4.602 4.740 -0.001 0.000 0.184 280 N C 1.523 176.795 175.510 -0.395 0.000 1.018 280 N CA 0.804 53.401 53.050 -0.754 0.000 0.858 280 N CB -0.937 36.776 38.487 -1.290 0.000 0.989 280 N HN -0.063 nan 8.380 nan 0.000 0.426 281 L N 0.025 121.043 121.223 -0.342 0.000 2.027 281 L HA 0.020 4.359 4.340 -0.001 0.000 0.206 281 L C 2.003 178.805 176.870 -0.114 0.000 1.074 281 L CA 1.409 56.126 54.840 -0.204 0.000 0.745 281 L CB -0.870 41.054 42.059 -0.224 0.000 0.898 281 L HN 0.014 nan 8.230 nan 0.000 0.433 282 V N -0.109 119.732 119.914 -0.121 0.000 2.307 282 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 282 V C 2.470 178.539 176.094 -0.041 0.000 1.045 282 V CA 2.106 64.368 62.300 -0.062 0.000 1.024 282 V CB -0.602 31.189 31.823 -0.054 0.000 0.651 282 V HN 0.499 nan 8.190 nan 0.000 0.449 283 E N -0.272 119.903 120.200 -0.041 0.000 2.170 283 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 283 E C 1.693 178.291 176.600 -0.003 0.000 0.981 283 E CA 0.913 57.314 56.400 0.002 0.000 0.830 283 E CB 0.050 29.787 29.700 0.063 0.000 0.775 283 E HN 0.592 nan 8.360 nan 0.000 0.470 284 N N -0.289 118.385 118.700 -0.044 0.000 2.594 284 N HA 0.130 4.869 4.740 -0.001 0.000 0.237 284 N C 1.843 177.344 175.510 -0.014 0.000 1.057 284 N CA 0.289 53.321 53.050 -0.030 0.000 0.883 284 N CB 0.404 38.861 38.487 -0.051 0.000 1.538 284 N HN 0.046 nan 8.380 nan 0.000 0.451 285 I N 1.522 122.079 120.570 -0.022 0.000 2.235 285 I HA -0.088 4.081 4.170 -0.001 0.000 0.241 285 I C 2.232 178.444 176.117 0.159 0.000 1.085 285 I CA 0.789 62.128 61.300 0.065 0.000 1.378 285 I CB -0.218 37.801 38.000 0.032 0.000 1.076 285 I HN -0.047 nan 8.210 nan 0.000 0.415 286 L N 0.797 122.078 121.223 0.097 0.000 2.079 286 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 286 L C -0.445 176.393 176.870 -0.055 0.000 1.081 286 L CA 1.536 56.396 54.840 0.034 0.000 0.752 286 L CB -1.447 40.615 42.059 0.006 0.000 0.896 286 L HN 0.170 nan 8.230 nan 0.000 0.433 287 P HA -0.125 nan 4.420 nan 0.000 0.231 287 P C 1.277 178.555 177.300 -0.036 0.000 1.158 287 P CA 1.284 64.363 63.100 -0.034 0.000 0.763 287 P CB -0.168 31.523 31.700 -0.015 0.000 0.805 288 T N -4.897 109.646 114.554 -0.017 0.000 3.044 288 T HA 0.106 4.455 4.350 -0.001 0.000 0.250 288 T C 1.809 176.458 174.700 -0.084 0.000 1.081 288 T CA -0.156 61.943 62.100 -0.002 0.000 1.040 288 T CB -0.351 68.563 68.868 0.077 0.000 0.962 288 T HN -0.061 nan 8.240 nan 0.000 0.506 289 R N 1.786 122.095 120.500 -0.318 0.000 2.133 289 R HA -0.069 4.270 4.340 -0.001 0.000 0.247 289 R C -0.886 175.232 176.300 -0.303 0.000 1.151 289 R CA 1.870 57.572 56.100 -0.663 0.000 0.971 289 R CB -1.116 28.583 30.300 -1.002 0.000 0.866 289 R HN 0.381 nan 8.270 nan 0.000 0.447 290 P HA -0.091 nan 4.420 nan 0.000 0.225 290 P C 0.378 177.730 177.300 0.088 0.000 1.148 290 P CA 1.202 64.300 63.100 -0.003 0.000 0.779 290 P CB 0.009 31.728 31.700 0.031 0.000 0.780 291 R N -0.866 119.647 120.500 0.022 0.000 2.276 291 R HA 0.263 4.603 4.340 -0.001 0.000 0.196 291 R C 0.814 177.130 176.300 0.028 0.000 0.961 291 R CA -0.134 55.985 56.100 0.032 0.000 1.024 291 R CB -0.079 30.233 30.300 0.020 0.000 0.940 291 R HN 0.098 nan 8.270 nan 0.000 0.480 292 A N 0.752 123.582 122.820 0.017 0.000 2.511 292 A HA 0.062 4.381 4.320 -0.001 0.000 0.242 292 A C 1.069 178.616 177.584 -0.062 0.000 1.069 292 A CA 0.027 52.060 52.037 -0.006 0.000 0.763 292 A CB 0.435 19.456 19.000 0.034 0.000 1.001 292 A HN 0.193 nan 8.150 nan 0.000 0.498 293 T N 1.359 115.776 114.554 -0.228 0.000 2.746 293 T HA -0.035 4.315 4.350 -0.001 0.000 0.267 293 T C 0.389 174.969 174.700 -0.200 0.000 1.039 293 T CA 1.498 63.389 62.100 -0.349 0.000 1.142 293 T CB -0.248 68.037 68.868 -0.970 0.000 0.866 293 T HN 0.436 nan 8.240 nan 0.000 0.444 294 L N 1.629 122.745 121.223 -0.179 0.000 2.441 294 L HA 0.504 4.843 4.340 -0.001 0.000 0.270 294 L C -1.176 175.671 176.870 -0.038 0.000 0.973 294 L CA -0.771 54.040 54.840 -0.049 0.000 0.842 294 L CB 1.874 43.963 42.059 0.050 0.000 1.239 294 L HN -0.145 nan 8.230 nan 0.000 0.406 295 V N 6.246 126.130 119.914 -0.051 0.000 2.432 295 V HA 0.348 4.467 4.120 -0.001 0.000 0.275 295 V C 0.064 176.107 176.094 -0.084 0.000 1.043 295 V CA -0.355 61.931 62.300 -0.023 0.000 0.925 295 V CB 1.224 33.005 31.823 -0.069 0.000 0.985 295 V HN 0.541 nan 8.190 nan 0.000 0.466 296 L N 6.718 127.907 121.223 -0.055 0.000 2.272 296 L HA 0.527 4.866 4.340 -0.001 0.000 0.284 296 L C 0.349 177.200 176.870 -0.031 0.000 1.045 296 L CA -0.389 54.381 54.840 -0.117 0.000 0.842 296 L CB 0.526 42.503 42.059 -0.137 0.000 1.224 296 L HN 0.559 nan 8.230 nan 0.000 0.430 297 R N 3.222 123.696 120.500 -0.043 0.000 2.216 297 R HA 0.400 4.739 4.340 -0.001 0.000 0.332 297 R C -0.589 175.729 176.300 0.029 0.000 1.056 297 R CA -0.540 55.562 56.100 0.004 0.000 0.901 297 R CB 0.927 31.217 30.300 -0.016 0.000 1.039 297 R HN 0.438 nan 8.270 nan 0.000 0.456 298 K N 1.955 122.408 120.400 0.089 0.000 2.110 298 K HA 0.206 4.525 4.320 -0.001 0.000 0.263 298 K C -0.415 176.270 176.600 0.142 0.000 0.975 298 K CA -0.793 55.585 56.287 0.152 0.000 0.895 298 K CB 1.157 33.839 32.500 0.303 0.000 1.060 298 K HN 0.405 nan 8.250 nan 0.000 0.448 299 D N 0.477 120.959 120.400 0.138 0.000 2.423 299 D HA 0.097 4.736 4.640 -0.001 0.000 0.255 299 D C 1.111 177.541 176.300 0.216 0.000 1.174 299 D CA -0.171 53.901 54.000 0.120 0.000 1.008 299 D CB 1.074 41.923 40.800 0.082 0.000 1.101 299 D HN 0.584 nan 8.370 nan 0.000 0.516 300 A N 0.656 123.568 122.820 0.153 0.000 2.139 300 A HA -0.208 4.111 4.320 -0.001 0.000 0.221 300 A C 1.075 178.855 177.584 0.326 0.000 1.159 300 A CA 1.834 54.000 52.037 0.215 0.000 0.662 300 A CB -0.426 18.633 19.000 0.099 0.000 0.796 300 A HN 0.559 nan 8.150 nan 0.000 0.463 301 D N -3.330 117.196 120.400 0.209 0.000 2.342 301 D HA 0.178 4.817 4.640 -0.001 0.000 0.221 301 D C 0.281 176.678 176.300 0.163 0.000 1.101 301 D CA 0.128 54.230 54.000 0.171 0.000 0.837 301 D CB -0.724 40.141 40.800 0.108 0.000 0.938 301 D HN 0.584 nan 8.370 nan 0.000 0.508 302 H N -1.735 117.311 119.070 -0.041 0.000 3.642 302 H HA -0.176 4.379 4.556 -0.002 0.000 0.185 302 H C -0.040 175.255 175.328 -0.055 0.000 0.992 302 H CA 0.873 56.759 56.048 -0.270 0.000 1.216 302 H CB -2.155 27.261 29.762 -0.577 0.000 1.055 302 H HN 0.228 nan 8.280 nan 0.000 0.351 303 S N 0.522 116.289 115.700 0.111 0.000 2.499 303 S HA 0.406 4.875 4.470 -0.001 0.000 0.275 303 S C 0.486 175.136 174.600 0.083 0.000 1.257 303 S CA -0.732 57.519 58.200 0.085 0.000 1.050 303 S CB 0.252 63.495 63.200 0.072 0.000 0.937 303 S HN 0.321 nan 8.310 nan 0.000 0.490 304 I N 5.995 126.605 120.570 0.068 0.000 2.421 304 I HA 0.138 4.307 4.170 -0.001 0.000 0.291 304 I C 0.988 177.110 176.117 0.008 0.000 1.089 304 I CA 0.127 61.442 61.300 0.024 0.000 1.354 304 I CB 0.307 38.291 38.000 -0.027 0.000 1.413 304 I HN 0.780 nan 8.210 nan 0.000 0.513 305 N N 4.684 123.389 118.700 0.008 0.000 2.332 305 N HA 0.221 4.960 4.740 -0.001 0.000 0.190 305 N C 0.040 175.553 175.510 0.005 0.000 1.117 305 N CA -0.178 52.883 53.050 0.017 0.000 0.883 305 N CB 0.572 39.079 38.487 0.034 0.000 1.089 305 N HN 0.455 nan 8.380 nan 0.000 0.480 306 R N 0.235 120.721 120.500 -0.024 0.000 2.837 306 R HA 0.622 4.961 4.340 -0.001 0.000 0.271 306 R C -1.632 174.605 176.300 -0.105 0.000 0.993 306 R CA -0.691 55.394 56.100 -0.026 0.000 0.931 306 R CB 1.819 32.116 30.300 -0.004 0.000 1.206 306 R HN -0.115 nan 8.270 nan 0.000 0.474 307 L N 0.725 121.893 121.223 -0.091 0.000 2.409 307 L HA 0.576 4.915 4.340 -0.001 0.000 0.262 307 L C -0.589 176.291 176.870 0.018 0.000 0.992 307 L CA -0.559 54.164 54.840 -0.196 0.000 0.817 307 L CB 2.029 43.689 42.059 -0.666 0.000 1.350 307 L HN 0.392 nan 8.230 nan 0.000 0.411 308 R N 2.152 122.636 120.500 -0.026 0.000 2.388 308 R HA 0.628 4.968 4.340 -0.001 0.000 0.314 308 R C -1.661 174.707 176.300 0.114 0.000 0.959 308 R CA -0.781 55.345 56.100 0.045 0.000 0.851 308 R CB 1.366 31.589 30.300 -0.129 0.000 1.168 308 R HN 0.580 nan 8.270 nan 0.000 0.472 309 L N 3.655 125.060 121.223 0.302 0.000 2.325 309 L HA 0.455 4.795 4.340 -0.001 0.000 0.279 309 L C -0.209 176.853 176.870 0.319 0.000 1.054 309 L CA -0.253 54.775 54.840 0.314 0.000 0.804 309 L CB 1.210 43.556 42.059 0.477 0.000 1.200 309 L HN 0.515 nan 8.230 nan 0.000 0.436 310 R N 3.792 124.432 120.500 0.233 0.000 2.242 310 R HA 0.130 4.469 4.340 -0.001 0.000 0.334 310 R C 0.807 177.171 176.300 0.107 0.000 1.071 310 R CA 0.000 56.190 56.100 0.151 0.000 0.922 310 R CB 0.567 30.901 30.300 0.057 0.000 1.023 310 R HN 0.721 nan 8.270 nan 0.000 0.458 311 K N 2.857 123.305 120.400 0.079 0.000 2.262 311 K HA 0.067 4.386 4.320 -0.001 0.000 0.200 311 K C 0.379 176.986 176.600 0.012 0.000 1.049 311 K CA 0.581 56.908 56.287 0.068 0.000 0.979 311 K CB 0.394 32.942 32.500 0.081 0.000 0.773 311 K HN 0.274 nan 8.250 nan 0.000 0.474 312 L N 0.000 121.193 121.223 -0.050 0.000 2.949 312 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 312 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 312 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502