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 1hbm_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKLFINALK KKFEESPEEK KTTFYTLGGW KQSERKTEFV NAGKEVAAKR DATA SEQUENCE GIPQYNPDIG TPLGQRVLMP YQVSTTDTYV EGDDLHFVNN AAMQQMWDDI DATA SEQUENCE RRTVIVGLNH AHAVIEKRLG KEVTPETITH YLETVNHAMP GAAVVQEHMV DATA SEQUENCE ETHPALVADS YVKVFTGNDE IADEIDPAFV IDINKQFPED QAETLKAEVG DATA SEQUENCE DGIWQVVRIP TIVSRTCDGA TTSRWSAMQI GMSMISAYKQ AAGEAATGDF DATA SEQUENCE AYAAKXAEVI HMGTYLPVRX ARGENEPGGV PFGYLADICQ SSRVNYEDPV DATA SEQUENCE RVSLDVVATG AMLYDQIWLG SYMSGGVGFT QYATAAYTDN ILDDFTYFGK DATA SEQUENCE EYVEDKYGLC EAPNNMDTVL DVATEVTFYG LEQYEEYPAL LEDQFGGSXR DATA SEQUENCE AAVVAAAAGC STAFATGNAQ TGLSGWYLSM YLHKEQHSRL GFYXYDLQDQ DATA SEQUENCE XGASNVFSIR GDEGLPLELR GPNYPNYAMN VGHQGEYAGI SQAPHAARGD DATA SEQUENCE AFVFNPLVKI AFADDNLVFD FTNVRGEFAK GALREFEPAG ERALITPA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 3 D N 2.724 123.101 120.400 -0.039 0.000 2.478 3 D HA 0.299 4.955 4.640 0.026 0.000 0.234 3 D C 0.059 176.263 176.300 -0.159 0.000 1.154 3 D CA 0.360 54.307 54.000 -0.087 0.000 0.874 3 D CB 0.448 41.190 40.800 -0.096 0.000 1.198 3 D HN 0.198 nan 8.370 nan 0.000 0.455 4 K N 1.721 121.941 120.400 -0.301 0.000 2.397 4 K HA 0.047 4.382 4.320 0.026 0.000 0.265 4 K C 1.350 177.611 176.600 -0.565 0.000 0.982 4 K CA -0.101 55.865 56.287 -0.535 0.000 0.931 4 K CB 0.260 32.047 32.500 -1.188 0.000 0.943 4 K HN 0.389 nan 8.250 nan 0.000 0.501 5 L N 1.155 122.138 121.223 -0.399 0.000 2.376 5 L HA -0.081 4.275 4.340 0.026 0.000 0.219 5 L C 1.652 178.444 176.870 -0.131 0.000 1.133 5 L CA 0.781 55.515 54.840 -0.176 0.000 0.816 5 L CB -0.397 41.661 42.059 -0.001 0.000 0.933 5 L HN 0.555 nan 8.230 nan 0.000 0.449 6 F N -2.452 117.480 119.950 -0.031 0.000 2.797 6 F HA 0.150 4.692 4.527 0.025 0.000 0.302 6 F C 1.952 177.716 175.800 -0.061 0.000 1.130 6 F CA -0.239 57.731 58.000 -0.050 0.000 1.387 6 F CB -0.772 38.173 39.000 -0.092 0.000 1.107 6 F HN -0.147 nan 8.300 nan 0.000 0.577 7 I N 1.470 121.929 120.570 -0.184 0.000 2.226 7 I HA -0.247 3.939 4.170 0.026 0.000 0.245 7 I C 1.887 178.026 176.117 0.036 0.000 1.100 7 I CA 1.089 62.347 61.300 -0.070 0.000 1.374 7 I CB -1.243 36.653 38.000 -0.173 0.000 1.057 7 I HN 0.233 nan 8.210 nan 0.000 0.413 8 N N 1.383 120.105 118.700 0.037 0.000 2.104 8 N HA -0.136 4.620 4.740 0.026 0.000 0.190 8 N C 1.931 177.525 175.510 0.140 0.000 1.024 8 N CA 1.739 54.837 53.050 0.079 0.000 0.853 8 N CB -0.308 38.236 38.487 0.096 0.000 1.008 8 N HN 0.379 nan 8.380 nan 0.000 0.424 9 A N 1.093 124.035 122.820 0.204 0.000 1.902 9 A HA -0.041 4.294 4.320 0.026 0.000 0.217 9 A C 2.369 180.036 177.584 0.139 0.000 1.181 9 A CA 0.892 53.094 52.037 0.275 0.000 0.623 9 A CB -0.710 18.424 19.000 0.224 0.000 0.818 9 A HN 0.228 nan 8.150 nan 0.000 0.443 10 L N -0.752 120.555 121.223 0.140 0.000 2.083 10 L HA -0.203 4.153 4.340 0.026 0.000 0.209 10 L C 2.548 179.478 176.870 0.101 0.000 1.083 10 L CA 1.638 56.560 54.840 0.137 0.000 0.752 10 L CB -0.495 41.700 42.059 0.225 0.000 0.899 10 L HN 0.374 nan 8.230 nan 0.000 0.433 11 K N -0.080 120.367 120.400 0.078 0.000 2.057 11 K HA -0.191 4.144 4.320 0.026 0.000 0.207 11 K C 2.183 178.760 176.600 -0.037 0.000 1.049 11 K CA 0.910 57.223 56.287 0.043 0.000 0.931 11 K CB -0.089 32.428 32.500 0.029 0.000 0.714 11 K HN -0.050 nan 8.250 nan 0.000 0.440 12 K N 2.032 122.369 120.400 -0.106 0.000 2.211 12 K HA -0.089 4.246 4.320 0.026 0.000 0.203 12 K C 1.476 177.927 176.600 -0.247 0.000 1.050 12 K CA 1.479 57.623 56.287 -0.239 0.000 0.945 12 K CB 0.068 32.262 32.500 -0.510 0.000 0.732 12 K HN 0.038 nan 8.250 nan 0.000 0.451 13 K N -1.368 118.849 120.400 -0.304 0.000 2.116 13 K HA 0.054 4.390 4.320 0.026 0.000 0.203 13 K C 0.090 176.326 176.600 -0.608 0.000 1.052 13 K CA 0.693 56.622 56.287 -0.597 0.000 0.952 13 K CB 0.143 31.982 32.500 -1.101 0.000 0.729 13 K HN -0.009 nan 8.250 nan 0.000 0.446 14 F N -0.036 119.895 119.950 -0.031 0.000 2.588 14 F HA 0.141 4.683 4.527 0.026 0.000 0.314 14 F C 0.953 176.731 175.800 -0.036 0.000 1.069 14 F CA -1.144 56.837 58.000 -0.033 0.000 0.931 14 F CB 1.938 40.928 39.000 -0.016 0.000 1.260 14 F HN -0.104 nan 8.300 nan 0.000 0.465 15 E N 0.049 120.346 120.200 0.161 0.000 2.106 15 E HA -0.083 4.282 4.350 0.026 0.000 0.192 15 E C -0.279 176.355 176.600 0.057 0.000 0.984 15 E CA 0.734 57.173 56.400 0.065 0.000 0.806 15 E CB -0.118 29.595 29.700 0.022 0.000 0.750 15 E HN 0.496 nan 8.360 nan 0.000 0.458 16 E N 1.562 121.798 120.200 0.059 0.000 2.404 16 E HA 0.115 4.480 4.350 0.026 0.000 0.261 16 E C -0.371 176.273 176.600 0.072 0.000 1.074 16 E CA -0.096 56.321 56.400 0.029 0.000 0.917 16 E CB 0.887 30.567 29.700 -0.034 0.000 0.965 16 E HN -0.071 nan 8.360 nan 0.000 0.433 17 S N 2.293 118.026 115.700 0.056 0.000 2.573 17 S HA 0.025 4.511 4.470 0.026 0.000 0.277 17 S C -1.539 173.133 174.600 0.121 0.000 1.346 17 S CA -1.252 57.000 58.200 0.087 0.000 1.034 17 S CB 0.369 63.611 63.200 0.069 0.000 0.879 17 S HN 0.353 nan 8.310 nan 0.000 0.528 18 P HA -0.014 nan 4.420 nan 0.000 0.222 18 P C 0.423 177.892 177.300 0.282 0.000 1.147 18 P CA 0.908 64.167 63.100 0.265 0.000 0.790 18 P CB 0.061 31.957 31.700 0.326 0.000 0.780 19 E N -0.339 119.991 120.200 0.218 0.000 2.358 19 E HA -0.035 4.331 4.350 0.026 0.000 0.195 19 E C 0.428 177.037 176.600 0.016 0.000 1.010 19 E CA 0.310 56.757 56.400 0.077 0.000 0.856 19 E CB -0.484 29.224 29.700 0.013 0.000 0.795 19 E HN 0.476 nan 8.360 nan 0.000 0.504 20 E N 0.944 121.153 120.200 0.015 0.000 2.392 20 E HA 0.049 4.415 4.350 0.026 0.000 0.264 20 E C 0.350 176.919 176.600 -0.051 0.000 1.024 20 E CA 0.127 56.511 56.400 -0.027 0.000 0.903 20 E CB 0.764 30.442 29.700 -0.037 0.000 0.963 20 E HN 0.062 nan 8.360 nan 0.000 0.432 21 K N 1.614 121.980 120.400 -0.056 0.000 2.379 21 K HA 0.076 4.411 4.320 0.026 0.000 0.194 21 K C 0.145 176.701 176.600 -0.074 0.000 1.031 21 K CA 0.555 56.808 56.287 -0.058 0.000 1.037 21 K CB 0.420 32.893 32.500 -0.045 0.000 0.824 21 K HN 0.240 nan 8.250 nan 0.000 0.516 22 K N -0.099 120.242 120.400 -0.097 0.000 2.340 22 K HA 0.366 4.702 4.320 0.026 0.000 0.244 22 K C -0.531 175.943 176.600 -0.209 0.000 0.973 22 K CA -0.536 55.675 56.287 -0.127 0.000 0.828 22 K CB 2.369 34.812 32.500 -0.095 0.000 1.226 22 K HN -0.193 nan 8.250 nan 0.000 0.437 23 T N -0.555 113.804 114.554 -0.325 0.000 2.645 23 T HA 0.386 4.752 4.350 0.026 0.000 0.300 23 T C -1.380 172.970 174.700 -0.583 0.000 1.210 23 T CA -0.417 61.411 62.100 -0.453 0.000 1.034 23 T CB 1.752 70.276 68.868 -0.574 0.000 1.537 23 T HN 0.465 nan 8.240 nan 0.000 0.492 24 T N 1.617 115.808 114.554 -0.605 0.000 2.829 24 T HA 0.752 5.117 4.350 0.026 0.000 0.280 24 T C -1.174 173.119 174.700 -0.679 0.000 0.999 24 T CA -0.229 61.562 62.100 -0.515 0.000 0.983 24 T CB 0.486 69.208 68.868 -0.244 0.000 0.968 24 T HN 0.384 nan 8.240 nan 0.000 0.446 25 F N 0.125 119.893 119.950 -0.303 0.000 2.712 25 F HA 0.474 5.017 4.527 0.026 0.000 0.367 25 F C 0.454 175.985 175.800 -0.448 0.000 1.132 25 F CA -1.141 56.520 58.000 -0.565 0.000 1.066 25 F CB 0.895 39.184 39.000 -1.185 0.000 1.416 25 F HN 0.723 nan 8.300 nan 0.000 0.515 26 Y N -1.854 118.564 120.300 0.197 0.000 4.893 26 Y HA -0.310 4.255 4.550 0.026 0.000 0.257 26 Y C 1.188 177.111 175.900 0.038 0.000 0.958 26 Y CA 0.788 58.940 58.100 0.087 0.000 1.897 26 Y CB -2.244 36.257 38.460 0.069 0.000 1.352 26 Y HN 0.585 nan 8.280 nan 0.000 0.499 27 T N -2.677 111.941 114.554 0.106 0.000 3.266 27 T HA 0.481 4.847 4.350 0.026 0.000 0.278 27 T C 0.679 175.383 174.700 0.007 0.000 1.010 27 T CA -0.074 62.058 62.100 0.052 0.000 0.909 27 T CB -0.341 68.551 68.868 0.040 0.000 1.122 27 T HN 0.398 nan 8.240 nan 0.000 0.536 28 L N 0.427 121.652 121.223 0.004 0.000 2.567 28 L HA 0.463 4.819 4.340 0.026 0.000 0.225 28 L C 1.854 178.692 176.870 -0.053 0.000 1.119 28 L CA 0.309 55.136 54.840 -0.020 0.000 0.871 28 L CB -0.480 41.575 42.059 -0.007 0.000 1.036 28 L HN 0.584 nan 8.230 nan 0.000 0.459 29 G N 0.077 108.837 108.800 -0.067 0.000 2.131 29 G HA2 -0.102 3.874 3.960 0.026 0.000 0.223 29 G HA3 -0.102 3.874 3.960 0.026 0.000 0.223 29 G C 0.775 175.546 174.900 -0.215 0.000 0.990 29 G CA 0.089 45.101 45.100 -0.147 0.000 0.671 29 G HN 0.717 nan 8.290 nan 0.000 0.521 30 G N 0.337 109.077 108.800 -0.100 0.000 2.583 30 G HA2 -0.291 3.685 3.960 0.026 0.000 0.292 30 G HA3 -0.291 3.685 3.960 0.026 0.000 0.292 30 G C 1.377 176.264 174.900 -0.021 0.000 1.203 30 G CA 1.731 46.801 45.100 -0.049 0.000 0.987 30 G HN 1.745 nan 8.290 nan 0.000 0.554 31 W N 0.996 122.317 121.300 0.036 0.000 2.421 31 W HA 0.059 4.734 4.660 0.026 0.000 0.270 31 W C 1.828 178.361 176.519 0.022 0.000 1.233 31 W CA 1.252 58.620 57.345 0.037 0.000 1.226 31 W CB -0.619 28.881 29.460 0.067 0.000 1.121 31 W HN 0.527 nan 8.180 nan 0.000 0.579 32 K N 1.480 121.545 120.400 -0.559 0.000 2.360 32 K HA -0.212 4.124 4.320 0.026 0.000 0.201 32 K C 2.233 178.739 176.600 -0.158 0.000 1.046 32 K CA 1.836 57.825 56.287 -0.497 0.000 0.945 32 K CB -0.324 31.736 32.500 -0.734 0.000 0.750 32 K HN 0.431 nan 8.250 nan 0.000 0.464 33 Q N 0.436 120.182 119.800 -0.090 0.000 2.364 33 Q HA -0.032 4.324 4.340 0.026 0.000 0.207 33 Q C 0.506 176.505 176.000 -0.003 0.000 0.970 33 Q CA 0.745 56.524 55.803 -0.039 0.000 0.888 33 Q CB 0.174 28.899 28.738 -0.023 0.000 0.951 33 Q HN -0.043 nan 8.270 nan 0.000 0.469 34 S N 0.035 115.758 115.700 0.038 0.000 2.449 34 S HA 0.101 4.587 4.470 0.026 0.000 0.310 34 S C 0.487 175.104 174.600 0.027 0.000 1.096 34 S CA -0.701 57.517 58.200 0.030 0.000 1.095 34 S CB 1.673 64.901 63.200 0.046 0.000 1.007 34 S HN 0.460 nan 8.310 nan 0.000 0.474 35 E N 3.921 124.117 120.200 -0.007 0.000 2.058 35 E HA -0.246 4.120 4.350 0.026 0.000 0.194 35 E C 1.835 178.388 176.600 -0.078 0.000 0.997 35 E CA 1.262 57.651 56.400 -0.017 0.000 0.801 35 E CB -0.085 29.604 29.700 -0.019 0.000 0.746 35 E HN 0.639 nan 8.360 nan 0.000 0.450 36 R N 0.701 121.104 120.500 -0.162 0.000 2.073 36 R HA -0.057 4.298 4.340 0.026 0.000 0.229 36 R C 2.201 178.119 176.300 -0.637 0.000 1.120 36 R CA 1.551 57.407 56.100 -0.407 0.000 0.967 36 R CB -0.042 30.011 30.300 -0.411 0.000 0.862 36 R HN 0.026 nan 8.270 nan 0.000 0.436 37 K N -0.357 119.839 120.400 -0.340 0.000 2.097 37 K HA -0.055 4.281 4.320 0.026 0.000 0.206 37 K C 2.001 178.568 176.600 -0.054 0.000 1.049 37 K CA 1.852 58.026 56.287 -0.190 0.000 0.933 37 K CB -0.580 31.996 32.500 0.128 0.000 0.717 37 K HN 0.260 nan 8.250 nan 0.000 0.442 38 T N 1.538 116.154 114.554 0.103 0.000 2.684 38 T HA -0.179 4.186 4.350 0.026 0.000 0.267 38 T C 1.828 176.546 174.700 0.031 0.000 1.036 38 T CA 1.529 63.744 62.100 0.192 0.000 1.148 38 T CB -0.138 68.874 68.868 0.239 0.000 0.863 38 T HN 0.415 nan 8.240 nan 0.000 0.436 39 E N 0.331 120.511 120.200 -0.033 0.000 2.070 39 E HA -0.160 4.206 4.350 0.026 0.000 0.197 39 E C 1.920 178.557 176.600 0.062 0.000 1.004 39 E CA 1.325 57.723 56.400 -0.003 0.000 0.805 39 E CB -0.260 29.427 29.700 -0.022 0.000 0.744 39 E HN 0.653 nan 8.360 nan 0.000 0.451 40 F N -0.026 119.775 119.950 -0.248 0.000 2.146 40 F HA -0.185 4.358 4.527 0.026 0.000 0.298 40 F C 2.483 177.969 175.800 -0.524 0.000 1.096 40 F CA 0.267 57.957 58.000 -0.517 0.000 1.275 40 F CB -0.097 38.403 39.000 -0.833 0.000 1.008 40 F HN -0.016 nan 8.300 nan 0.000 0.480 41 V N 0.479 120.295 119.914 -0.164 0.000 2.343 41 V HA -0.307 3.828 4.120 0.026 0.000 0.247 41 V C 1.923 177.970 176.094 -0.077 0.000 1.051 41 V CA 1.825 64.036 62.300 -0.147 0.000 1.036 41 V CB -0.659 30.825 31.823 -0.565 0.000 0.654 41 V HN 0.337 nan 8.190 nan 0.000 0.451 42 N N 0.607 119.276 118.700 -0.052 0.000 2.084 42 N HA -0.114 4.642 4.740 0.026 0.000 0.190 42 N C 1.923 177.422 175.510 -0.018 0.000 1.030 42 N CA 1.714 54.759 53.050 -0.009 0.000 0.849 42 N CB -0.594 37.904 38.487 0.018 0.000 1.012 42 N HN 0.482 nan 8.380 nan 0.000 0.423 43 A N 0.742 123.540 122.820 -0.037 0.000 1.883 43 A HA -0.037 4.299 4.320 0.026 0.000 0.217 43 A C 2.406 179.952 177.584 -0.063 0.000 1.186 43 A CA 2.031 54.034 52.037 -0.058 0.000 0.624 43 A CB -1.306 17.638 19.000 -0.093 0.000 0.822 43 A HN 0.360 nan 8.150 nan 0.000 0.444 44 G N -0.338 108.424 108.800 -0.064 0.000 2.440 44 G HA2 -0.274 3.702 3.960 0.026 0.000 0.218 44 G HA3 -0.274 3.702 3.960 0.026 0.000 0.218 44 G C 1.681 176.588 174.900 0.011 0.000 1.154 44 G CA 1.232 46.337 45.100 0.009 0.000 0.767 44 G HN 0.593 nan 8.290 nan 0.000 0.552 45 K N 0.356 120.760 120.400 0.008 0.000 2.057 45 K HA -0.075 4.260 4.320 0.026 0.000 0.207 45 K C 2.500 179.100 176.600 -0.000 0.000 1.049 45 K CA 1.462 57.753 56.287 0.006 0.000 0.931 45 K CB -0.152 32.353 32.500 0.009 0.000 0.714 45 K HN 0.425 nan 8.250 nan 0.000 0.440 46 E N 0.351 120.548 120.200 -0.006 0.000 2.051 46 E HA -0.159 4.206 4.350 0.026 0.000 0.192 46 E C 2.095 178.687 176.600 -0.013 0.000 0.991 46 E CA 1.174 57.569 56.400 -0.008 0.000 0.799 46 E CB -0.048 29.645 29.700 -0.010 0.000 0.748 46 E HN 0.022 nan 8.360 nan 0.000 0.449 47 V N 1.549 121.450 119.914 -0.021 0.000 2.295 47 V HA -0.295 3.841 4.120 0.026 0.000 0.246 47 V C 2.372 178.456 176.094 -0.017 0.000 1.049 47 V CA 1.952 64.237 62.300 -0.025 0.000 1.024 47 V CB -0.759 31.040 31.823 -0.040 0.000 0.648 47 V HN 0.337 nan 8.190 nan 0.000 0.447 48 A N -0.143 122.671 122.820 -0.011 0.000 1.908 48 A HA -0.167 4.169 4.320 0.026 0.000 0.218 48 A C 2.411 179.991 177.584 -0.006 0.000 1.181 48 A CA 2.306 54.339 52.037 -0.007 0.000 0.627 48 A CB -0.815 18.183 19.000 -0.003 0.000 0.818 48 A HN 0.593 nan 8.150 nan 0.000 0.445 49 A N -0.341 122.476 122.820 -0.004 0.000 1.877 49 A HA -0.163 4.172 4.320 0.026 0.000 0.216 49 A C 2.137 179.719 177.584 -0.004 0.000 1.186 49 A CA 2.004 54.039 52.037 -0.002 0.000 0.620 49 A CB -0.506 18.494 19.000 0.000 0.000 0.822 49 A HN 0.552 nan 8.150 nan 0.000 0.443 50 K N 0.014 120.410 120.400 -0.006 0.000 2.044 50 K HA -0.213 4.122 4.320 0.026 0.000 0.210 50 K C 2.177 178.772 176.600 -0.007 0.000 1.049 50 K CA 1.897 58.180 56.287 -0.007 0.000 0.927 50 K CB -0.159 32.335 32.500 -0.010 0.000 0.713 50 K HN 0.627 nan 8.250 nan 0.000 0.443 51 R N -1.261 119.233 120.500 -0.009 0.000 2.308 51 R HA 0.107 4.463 4.340 0.026 0.000 0.202 51 R C 0.834 177.130 176.300 -0.008 0.000 0.898 51 R CA 0.824 56.918 56.100 -0.010 0.000 1.046 51 R CB 0.350 30.642 30.300 -0.013 0.000 1.026 51 R HN 0.267 nan 8.270 nan 0.000 0.512 52 G N 1.618 110.414 108.800 -0.007 0.000 2.147 52 G HA2 -0.220 3.755 3.960 0.026 0.000 0.244 52 G HA3 -0.220 3.755 3.960 0.026 0.000 0.244 52 G C -0.141 174.756 174.900 -0.006 0.000 1.005 52 G CA 0.506 45.602 45.100 -0.005 0.000 0.713 52 G HN 0.368 nan 8.290 nan 0.000 0.515 53 I N 0.200 120.765 120.570 -0.008 0.000 2.548 53 I HA 0.319 4.505 4.170 0.026 0.000 0.287 53 I C -2.353 173.757 176.117 -0.011 0.000 1.103 53 I CA -2.548 58.746 61.300 -0.010 0.000 1.049 53 I CB 2.480 40.473 38.000 -0.012 0.000 1.232 53 I HN -0.191 nan 8.210 nan 0.000 0.429 54 P HA -0.006 nan 4.420 nan 0.000 0.266 54 P C -0.636 176.655 177.300 -0.015 0.000 1.186 54 P CA 0.314 63.406 63.100 -0.013 0.000 0.767 54 P CB 1.001 32.691 31.700 -0.017 0.000 0.820 55 Q N 2.016 121.810 119.800 -0.010 0.000 3.025 55 Q HA 0.171 4.526 4.340 0.026 0.000 0.238 55 Q C -0.711 175.297 176.000 0.014 0.000 1.116 55 Q CA -0.493 55.310 55.803 -0.001 0.000 0.467 55 Q CB 0.225 28.965 28.738 0.004 0.000 5.116 55 Q HN 0.319 nan 8.270 nan 0.000 0.283 56 Y N 2.783 123.028 120.300 -0.091 0.000 2.526 56 Y HA 0.209 4.775 4.550 0.026 0.000 0.330 56 Y C -0.788 175.051 175.900 -0.102 0.000 1.156 56 Y CA 0.666 58.705 58.100 -0.102 0.000 1.419 56 Y CB 0.409 38.794 38.460 -0.125 0.000 1.250 56 Y HN 0.383 nan 8.280 nan 0.000 0.540 57 N N 8.026 126.481 118.700 -0.408 0.000 2.572 57 N HA 0.238 4.993 4.740 0.026 0.000 0.287 57 N C -2.455 172.809 175.510 -0.410 0.000 1.136 57 N CA -1.908 50.980 53.050 -0.269 0.000 0.900 57 N CB 1.829 40.229 38.487 -0.145 0.000 1.484 57 N HN 0.327 nan 8.380 nan 0.000 0.526 58 P HA 0.010 nan 4.420 nan 0.000 0.225 58 P C -0.106 177.126 177.300 -0.112 0.000 1.148 58 P CA 0.914 63.816 63.100 -0.330 0.000 0.779 58 P CB 0.518 31.891 31.700 -0.545 0.000 0.780 59 D N -0.692 119.666 120.400 -0.071 0.000 2.340 59 D HA 0.066 4.722 4.640 0.026 0.000 0.220 59 D C 0.939 177.218 176.300 -0.036 0.000 1.039 59 D CA 0.141 54.136 54.000 -0.008 0.000 0.866 59 D CB 0.153 40.964 40.800 0.019 0.000 0.913 59 D HN 0.183 nan 8.370 nan 0.000 0.523 60 I N 0.944 121.463 120.570 -0.084 0.000 2.575 60 I HA 0.212 4.398 4.170 0.026 0.000 0.285 60 I C 1.777 177.856 176.117 -0.063 0.000 1.085 60 I CA 0.442 61.696 61.300 -0.076 0.000 1.403 60 I CB 0.322 38.258 38.000 -0.107 0.000 1.409 60 I HN 0.130 nan 8.210 nan 0.000 0.557 61 G N 5.588 114.365 108.800 -0.038 0.000 2.564 61 G HA2 -0.248 3.727 3.960 0.026 0.000 0.273 61 G HA3 -0.248 3.727 3.960 0.026 0.000 0.273 61 G C 0.146 175.040 174.900 -0.010 0.000 1.242 61 G CA 0.248 45.334 45.100 -0.024 0.000 0.951 61 G HN 0.933 nan 8.290 nan 0.000 0.564 62 T N 0.375 114.928 114.554 -0.003 0.000 2.899 62 T HA 0.650 5.016 4.350 0.026 0.000 0.284 62 T C -2.204 172.513 174.700 0.029 0.000 1.004 62 T CA -0.464 61.642 62.100 0.011 0.000 1.043 62 T CB 2.018 70.891 68.868 0.009 0.000 1.013 62 T HN 0.745 nan 8.240 nan 0.000 0.518 63 P HA 0.374 nan 4.420 nan 0.000 0.284 63 P C -0.193 177.168 177.300 0.101 0.000 1.432 63 P CA -0.591 62.565 63.100 0.093 0.000 0.929 63 P CB 0.295 32.051 31.700 0.094 0.000 1.158 64 L N 2.007 123.302 121.223 0.121 0.000 2.529 64 L HA 0.209 4.564 4.340 0.026 0.000 0.287 64 L C 1.554 178.498 176.870 0.124 0.000 1.241 64 L CA 1.100 56.009 54.840 0.114 0.000 0.857 64 L CB -0.364 41.779 42.059 0.140 0.000 1.113 64 L HN 0.779 nan 8.230 nan 0.000 0.504 65 G N 1.198 110.043 108.800 0.076 0.000 2.164 65 G HA2 -0.186 3.790 3.960 0.026 0.000 0.212 65 G HA3 -0.186 3.790 3.960 0.026 0.000 0.212 65 G C 0.629 175.558 174.900 0.049 0.000 1.031 65 G CA -0.230 44.909 45.100 0.066 0.000 0.730 65 G HN 0.603 nan 8.290 nan 0.000 0.501 66 Q N -0.841 118.982 119.800 0.039 0.000 2.378 66 Q HA 0.042 4.397 4.340 0.026 0.000 0.205 66 Q C 1.714 177.697 176.000 -0.029 0.000 0.954 66 Q CA 1.672 57.504 55.803 0.048 0.000 0.901 66 Q CB 0.104 28.909 28.738 0.112 0.000 0.981 66 Q HN 0.956 nan 8.270 nan 0.000 0.483 67 R N -1.611 118.877 120.500 -0.019 0.000 2.893 67 R HA 0.588 4.944 4.340 0.026 0.000 0.245 67 R C -0.356 175.998 176.300 0.090 0.000 1.192 67 R CA -0.878 55.272 56.100 0.083 0.000 1.077 67 R CB 0.257 30.552 30.300 -0.009 0.000 1.253 67 R HN -0.290 nan 8.270 nan 0.000 0.505 68 V N 2.058 122.060 119.914 0.147 0.000 2.540 68 V HA 0.057 4.193 4.120 0.026 0.000 0.297 68 V C 0.162 176.303 176.094 0.079 0.000 1.024 68 V CA 0.063 62.439 62.300 0.127 0.000 1.105 68 V CB 0.200 32.165 31.823 0.238 0.000 0.938 68 V HN 0.431 nan 8.190 nan 0.000 0.482 69 L N 7.101 128.345 121.223 0.035 0.000 2.295 69 L HA 0.369 4.725 4.340 0.026 0.000 0.288 69 L C 0.282 177.126 176.870 -0.044 0.000 1.079 69 L CA 0.123 54.972 54.840 0.015 0.000 0.830 69 L CB 0.426 42.507 42.059 0.036 0.000 1.200 69 L HN 0.570 nan 8.230 nan 0.000 0.438 70 M N 5.660 125.190 119.600 -0.117 0.000 2.250 70 M HA 0.331 4.827 4.480 0.026 0.000 0.344 70 M C -2.048 174.058 176.300 -0.323 0.000 1.150 70 M CA -1.611 53.510 55.300 -0.297 0.000 1.147 70 M CB 0.898 33.209 32.600 -0.482 0.000 1.498 70 M HN 0.269 nan 8.290 nan 0.000 0.461 71 P HA 0.179 nan 4.420 nan 0.000 0.276 71 P C -1.804 175.350 177.300 -0.243 0.000 1.244 71 P CA -0.008 63.018 63.100 -0.123 0.000 0.801 71 P CB 0.450 32.150 31.700 -0.001 0.000 1.006 72 Y N -0.812 119.543 120.300 0.092 0.000 2.409 72 Y HA 0.313 4.878 4.550 0.026 0.000 0.343 72 Y C 0.945 176.810 175.900 -0.057 0.000 0.973 72 Y CA -0.716 57.407 58.100 0.038 0.000 1.064 72 Y CB 2.196 40.660 38.460 0.008 0.000 1.207 72 Y HN 0.328 nan 8.280 nan 0.000 0.452 73 Q N 2.688 122.439 119.800 -0.082 0.000 2.288 73 Q HA 0.359 4.715 4.340 0.026 0.000 0.258 73 Q C -1.095 174.817 176.000 -0.147 0.000 0.957 73 Q CA -0.515 54.975 55.803 -0.520 0.000 0.919 73 Q CB 0.961 29.281 28.738 -0.696 0.000 1.185 73 Q HN 0.607 nan 8.270 nan 0.000 0.408 74 V N 4.281 124.136 119.914 -0.099 0.000 2.446 74 V HA 0.014 4.150 4.120 0.026 0.000 0.276 74 V C 0.236 176.347 176.094 0.028 0.000 1.030 74 V CA -0.003 62.335 62.300 0.063 0.000 1.033 74 V CB 0.915 32.808 31.823 0.117 0.000 0.993 74 V HN 0.827 nan 8.190 nan 0.000 0.477 75 S N 4.059 119.810 115.700 0.086 0.000 2.558 75 S HA 0.156 4.642 4.470 0.026 0.000 0.287 75 S C 1.330 175.960 174.600 0.049 0.000 1.321 75 S CA 0.630 58.868 58.200 0.064 0.000 1.048 75 S CB 0.445 63.706 63.200 0.101 0.000 0.844 75 S HN 1.499 nan 8.310 nan 0.000 0.512 76 T N -1.603 112.975 114.554 0.040 0.000 6.974 76 T HA -0.260 4.106 4.350 0.026 0.000 0.287 76 T C 0.201 174.907 174.700 0.009 0.000 2.146 76 T CA 1.684 63.803 62.100 0.032 0.000 3.451 76 T CB -2.703 66.185 68.868 0.034 0.000 1.630 76 T HN 1.087 nan 8.240 nan 0.000 1.173 77 T N -2.051 112.500 114.554 -0.006 0.000 2.905 77 T HA 0.656 5.022 4.350 0.026 0.000 0.283 77 T C -0.253 174.431 174.700 -0.026 0.000 1.031 77 T CA -0.284 61.809 62.100 -0.012 0.000 1.002 77 T CB 2.044 70.905 68.868 -0.012 0.000 1.200 77 T HN 0.050 nan 8.240 nan 0.000 0.560 78 D N 0.852 121.255 120.400 0.005 0.000 2.525 78 D HA 0.196 4.851 4.640 0.026 0.000 0.229 78 D C -0.258 176.086 176.300 0.073 0.000 1.202 78 D CA -0.037 53.995 54.000 0.054 0.000 0.828 78 D CB 0.335 41.193 40.800 0.096 0.000 1.008 78 D HN 0.499 nan 8.370 nan 0.000 0.493 79 T N 0.859 115.397 114.554 -0.026 0.000 2.743 79 T HA 0.251 4.617 4.350 0.026 0.000 0.293 79 T C -0.375 174.258 174.700 -0.113 0.000 0.945 79 T CA -0.154 61.956 62.100 0.016 0.000 1.030 79 T CB 0.538 69.427 68.868 0.035 0.000 0.912 79 T HN -0.052 nan 8.240 nan 0.000 0.483 80 Y N 2.536 122.873 120.300 0.062 0.000 2.335 80 Y HA 0.562 5.128 4.550 0.026 0.000 0.338 80 Y C 0.248 176.188 175.900 0.067 0.000 0.977 80 Y CA -0.905 57.232 58.100 0.062 0.000 1.114 80 Y CB 1.373 39.846 38.460 0.023 0.000 1.182 80 Y HN 0.476 nan 8.280 nan 0.000 0.463 81 V N -0.682 119.355 119.914 0.205 0.000 3.078 81 V HA 0.570 4.706 4.120 0.026 0.000 0.311 81 V C -0.461 175.745 176.094 0.187 0.000 1.138 81 V CA -1.506 60.895 62.300 0.169 0.000 1.007 81 V CB 1.900 33.814 31.823 0.151 0.000 1.045 81 V HN 0.693 nan 8.190 nan 0.000 0.432 82 E N 1.519 121.801 120.200 0.137 0.000 2.418 82 E HA 0.244 4.609 4.350 0.026 0.000 0.261 82 E C 1.312 178.057 176.600 0.241 0.000 1.070 82 E CA 0.422 56.911 56.400 0.147 0.000 0.931 82 E CB 1.102 30.837 29.700 0.060 0.000 0.954 82 E HN 1.029 nan 8.360 nan 0.000 0.439 83 G N 2.506 111.516 108.800 0.349 0.000 2.448 83 G HA2 -0.256 3.720 3.960 0.026 0.000 0.219 83 G HA3 -0.256 3.720 3.960 0.026 0.000 0.219 83 G C 0.683 175.703 174.900 0.200 0.000 1.127 83 G CA 0.745 46.032 45.100 0.310 0.000 0.766 83 G HN 0.502 nan 8.290 nan 0.000 0.552 84 D N 0.931 121.450 120.400 0.197 0.000 2.263 84 D HA -0.038 4.618 4.640 0.026 0.000 0.208 84 D C 1.370 177.796 176.300 0.209 0.000 0.971 84 D CA 0.915 55.051 54.000 0.227 0.000 0.867 84 D CB -0.015 40.926 40.800 0.235 0.000 0.929 84 D HN 0.171 nan 8.370 nan 0.000 0.492 85 D N -0.441 120.058 120.400 0.164 0.000 2.355 85 D HA 0.048 4.704 4.640 0.026 0.000 0.218 85 D C 1.334 177.714 176.300 0.133 0.000 1.004 85 D CA 0.328 54.413 54.000 0.141 0.000 0.880 85 D CB 0.200 41.074 40.800 0.124 0.000 0.911 85 D HN 0.278 nan 8.370 nan 0.000 0.528 86 L N -0.366 120.940 121.223 0.138 0.000 2.693 86 L HA 0.097 4.452 4.340 0.026 0.000 0.235 86 L C 0.772 177.703 176.870 0.102 0.000 1.127 86 L CA -0.270 54.634 54.840 0.107 0.000 0.914 86 L CB 0.237 42.355 42.059 0.098 0.000 1.193 86 L HN 0.075 nan 8.230 nan 0.000 0.502 87 H N 0.835 119.933 119.070 0.047 0.000 2.848 87 H HA -0.072 4.500 4.556 0.026 0.000 0.341 87 H C 0.978 176.306 175.328 -0.001 0.000 1.060 87 H CA 0.156 56.220 56.048 0.026 0.000 1.444 87 H CB 1.076 30.823 29.762 -0.024 0.000 1.446 87 H HN 0.245 nan 8.280 nan 0.000 0.583 88 F N 3.829 123.783 119.950 0.007 0.000 2.161 88 F HA -0.159 4.383 4.527 0.026 0.000 0.300 88 F C 1.767 177.662 175.800 0.159 0.000 1.089 88 F CA 0.886 58.913 58.000 0.044 0.000 1.282 88 F CB -1.051 37.936 39.000 -0.021 0.000 1.010 88 F HN 0.250 nan 8.300 nan 0.000 0.485 89 V N 1.635 121.176 119.914 -0.621 0.000 2.392 89 V HA -0.302 3.833 4.120 0.026 0.000 0.249 89 V C 1.562 177.541 176.094 -0.193 0.000 1.059 89 V CA 2.230 64.225 62.300 -0.509 0.000 1.051 89 V CB -0.907 30.515 31.823 -0.669 0.000 0.658 89 V HN 0.449 nan 8.190 nan 0.000 0.455 90 N N 0.229 118.872 118.700 -0.096 0.000 2.322 90 N HA 0.042 4.797 4.740 0.026 0.000 0.194 90 N C 0.318 175.851 175.510 0.038 0.000 1.126 90 N CA 0.210 53.245 53.050 -0.025 0.000 0.845 90 N CB -0.080 38.422 38.487 0.025 0.000 0.976 90 N HN 0.405 nan 8.380 nan 0.000 0.475 91 N N 0.418 119.146 118.700 0.046 0.000 2.540 91 N HA 0.272 5.028 4.740 0.026 0.000 0.275 91 N C 0.068 175.602 175.510 0.039 0.000 1.053 91 N CA -0.182 52.898 53.050 0.050 0.000 0.876 91 N CB 1.546 40.054 38.487 0.034 0.000 1.284 91 N HN -0.062 nan 8.380 nan 0.000 0.518 92 A N 2.962 125.814 122.820 0.054 0.000 2.014 92 A HA 0.081 4.417 4.320 0.026 0.000 0.218 92 A C 1.991 179.493 177.584 -0.135 0.000 1.163 92 A CA 1.535 53.617 52.037 0.075 0.000 0.652 92 A CB -0.258 18.870 19.000 0.213 0.000 0.808 92 A HN 0.678 nan 8.150 nan 0.000 0.449 93 A N -0.141 122.423 122.820 -0.427 0.000 1.902 93 A HA -0.136 4.199 4.320 0.026 0.000 0.217 93 A C 2.224 179.674 177.584 -0.223 0.000 1.181 93 A CA 1.781 53.244 52.037 -0.956 0.000 0.623 93 A CB -0.533 18.064 19.000 -0.671 0.000 0.818 93 A HN 0.524 nan 8.150 nan 0.000 0.443 94 M N -1.081 118.467 119.600 -0.086 0.000 2.117 94 M HA -0.225 4.271 4.480 0.026 0.000 0.262 94 M C 2.462 178.775 176.300 0.022 0.000 1.065 94 M CA 1.725 56.980 55.300 -0.074 0.000 1.114 94 M CB -0.447 32.074 32.600 -0.131 0.000 1.361 94 M HN 0.496 nan 8.290 nan 0.000 0.408 95 Q N -0.240 119.615 119.800 0.093 0.000 2.079 95 Q HA -0.244 4.112 4.340 0.026 0.000 0.200 95 Q C 2.096 178.190 176.000 0.156 0.000 0.974 95 Q CA 1.441 57.358 55.803 0.191 0.000 0.840 95 Q CB -0.167 28.694 28.738 0.206 0.000 0.898 95 Q HN 0.381 nan 8.270 nan 0.000 0.430 96 Q N 0.560 120.423 119.800 0.106 0.000 2.167 96 Q HA -0.111 4.245 4.340 0.026 0.000 0.202 96 Q C 1.850 177.912 176.000 0.103 0.000 0.970 96 Q CA 1.255 57.160 55.803 0.169 0.000 0.855 96 Q CB -0.102 28.851 28.738 0.359 0.000 0.911 96 Q HN 0.347 nan 8.270 nan 0.000 0.438 97 M N -1.129 118.395 119.600 -0.127 0.000 2.080 97 M HA -0.220 4.276 4.480 0.026 0.000 0.260 97 M C 1.883 178.196 176.300 0.022 0.000 1.068 97 M CA 1.978 56.994 55.300 -0.473 0.000 1.109 97 M CB -0.517 31.436 32.600 -1.080 0.000 1.342 97 M HN 0.589 nan 8.290 nan 0.000 0.405 98 W N 1.245 122.494 121.300 -0.084 0.000 2.358 98 W HA -0.234 4.442 4.660 0.026 0.000 0.303 98 W C 1.377 177.933 176.519 0.062 0.000 1.208 98 W CA 1.267 58.607 57.345 -0.009 0.000 1.274 98 W CB -0.318 29.143 29.460 0.002 0.000 1.138 98 W HN 0.279 nan 8.180 nan 0.000 0.515 99 D N 0.825 121.127 120.400 -0.162 0.000 2.123 99 D HA -0.196 4.460 4.640 0.026 0.000 0.196 99 D C 1.497 177.689 176.300 -0.181 0.000 0.992 99 D CA 1.719 55.559 54.000 -0.267 0.000 0.833 99 D CB -0.685 40.080 40.800 -0.059 0.000 0.954 99 D HN 0.144 nan 8.370 nan 0.000 0.455 100 D N -0.012 120.407 120.400 0.032 0.000 2.144 100 D HA -0.056 4.600 4.640 0.026 0.000 0.199 100 D C 2.233 178.632 176.300 0.165 0.000 0.984 100 D CA 0.373 54.479 54.000 0.177 0.000 0.834 100 D CB -0.116 40.968 40.800 0.473 0.000 0.955 100 D HN 0.290 nan 8.370 nan 0.000 0.465 101 I N 0.075 120.698 120.570 0.088 0.000 2.233 101 I HA -0.148 4.038 4.170 0.026 0.000 0.243 101 I C 2.513 178.502 176.117 -0.213 0.000 1.093 101 I CA 0.596 61.916 61.300 0.034 0.000 1.380 101 I CB -0.156 37.873 38.000 0.049 0.000 1.067 101 I HN -0.114 nan 8.210 nan 0.000 0.413 102 R N 1.900 121.976 120.500 -0.706 0.000 2.120 102 R HA -0.165 4.191 4.340 0.026 0.000 0.234 102 R C 2.256 178.371 176.300 -0.309 0.000 1.123 102 R CA 1.437 57.090 56.100 -0.744 0.000 0.975 102 R CB -0.117 29.489 30.300 -1.157 0.000 0.866 102 R HN 0.400 nan 8.270 nan 0.000 0.446 103 R N -0.584 119.761 120.500 -0.259 0.000 2.334 103 R HA 0.122 4.478 4.340 0.026 0.000 0.220 103 R C -0.553 175.659 176.300 -0.147 0.000 0.917 103 R CA 0.224 56.208 56.100 -0.193 0.000 1.073 103 R CB 0.360 30.536 30.300 -0.206 0.000 1.056 103 R HN -0.083 nan 8.270 nan 0.000 0.506 104 T N 1.815 116.310 114.554 -0.098 0.000 2.829 104 T HA 0.471 4.836 4.350 0.026 0.000 0.282 104 T C -0.510 174.169 174.700 -0.036 0.000 0.990 104 T CA -0.539 61.503 62.100 -0.098 0.000 1.028 104 T CB 1.905 70.711 68.868 -0.104 0.000 0.951 104 T HN 0.182 nan 8.240 nan 0.000 0.460 105 V N 0.800 120.680 119.914 -0.057 0.000 2.971 105 V HA 0.706 4.842 4.120 0.026 0.000 0.309 105 V C -0.948 175.125 176.094 -0.036 0.000 1.130 105 V CA -1.257 61.021 62.300 -0.037 0.000 0.964 105 V CB 1.721 33.510 31.823 -0.056 0.000 1.029 105 V HN 0.828 nan 8.190 nan 0.000 0.427 106 I N 2.774 123.335 120.570 -0.016 0.000 2.354 106 I HA 0.699 4.885 4.170 0.026 0.000 0.292 106 I C -0.846 175.331 176.117 0.101 0.000 0.989 106 I CA -0.869 60.457 61.300 0.044 0.000 1.188 106 I CB 1.930 39.945 38.000 0.024 0.000 1.342 106 I HN 0.465 nan 8.210 nan 0.000 0.457 107 V N 5.087 125.085 119.914 0.140 0.000 2.524 107 V HA 0.459 4.595 4.120 0.026 0.000 0.297 107 V C 0.584 176.677 176.094 -0.001 0.000 1.035 107 V CA -0.735 61.614 62.300 0.083 0.000 0.867 107 V CB 1.483 33.310 31.823 0.007 0.000 1.004 107 V HN 0.902 nan 8.190 nan 0.000 0.426 108 G N 2.772 111.463 108.800 -0.181 0.000 2.614 108 G HA2 0.402 4.378 3.960 0.026 0.000 0.239 108 G HA3 0.402 4.378 3.960 0.026 0.000 0.239 108 G C 0.363 174.906 174.900 -0.596 0.000 1.240 108 G CA -0.253 44.327 45.100 -0.866 0.000 0.842 108 G HN 0.724 nan 8.290 nan 0.000 0.584 109 L N 1.006 121.770 121.223 -0.765 0.000 2.808 109 L HA 0.138 4.494 4.340 0.026 0.000 0.246 109 L C 1.781 178.146 176.870 -0.841 0.000 1.153 109 L CA -0.247 54.123 54.840 -0.784 0.000 0.956 109 L CB 0.076 41.583 42.059 -0.920 0.000 1.270 109 L HN 0.485 nan 8.230 nan 0.000 0.528 110 N N -0.327 117.930 118.700 -0.737 0.000 2.135 110 N HA -0.131 4.625 4.740 0.026 0.000 0.186 110 N C 1.583 176.848 175.510 -0.409 0.000 1.027 110 N CA 1.218 53.926 53.050 -0.570 0.000 0.849 110 N CB -0.101 38.003 38.487 -0.638 0.000 1.002 110 N HN 0.387 nan 8.380 nan 0.000 0.425 111 H N 1.277 120.174 119.070 -0.288 0.000 2.357 111 H HA 0.114 4.686 4.556 0.026 0.000 0.301 111 H C 2.088 177.287 175.328 -0.215 0.000 1.082 111 H CA 1.115 57.038 56.048 -0.207 0.000 1.342 111 H CB -0.353 29.307 29.762 -0.170 0.000 1.389 111 H HN 0.207 nan 8.280 nan 0.000 0.511 112 A N 1.045 123.802 122.820 -0.105 0.000 1.865 112 A HA -0.232 4.104 4.320 0.026 0.000 0.217 112 A C 2.081 179.670 177.584 0.009 0.000 1.191 112 A CA 1.839 53.856 52.037 -0.032 0.000 0.623 112 A CB -1.114 17.881 19.000 -0.008 0.000 0.826 112 A HN 0.586 nan 8.150 nan 0.000 0.444 113 H N -0.946 118.028 119.070 -0.161 0.000 2.387 113 H HA -0.013 4.559 4.556 0.026 0.000 0.299 113 H C 2.483 177.720 175.328 -0.152 0.000 1.090 113 H CA 0.614 56.547 56.048 -0.191 0.000 1.332 113 H CB -0.000 29.645 29.762 -0.194 0.000 1.386 113 H HN 0.582 nan 8.280 nan 0.000 0.516 114 A N 0.728 123.540 122.820 -0.013 0.000 1.933 114 A HA -0.125 4.210 4.320 0.026 0.000 0.218 114 A C 2.599 180.133 177.584 -0.083 0.000 1.175 114 A CA 1.298 53.309 52.037 -0.043 0.000 0.628 114 A CB -0.711 18.271 19.000 -0.029 0.000 0.814 114 A HN 0.198 nan 8.150 nan 0.000 0.444 115 V N 0.354 120.178 119.914 -0.151 0.000 2.287 115 V HA -0.306 3.830 4.120 0.026 0.000 0.248 115 V C 2.416 178.431 176.094 -0.132 0.000 1.053 115 V CA 2.136 64.287 62.300 -0.248 0.000 1.027 115 V CB -0.773 30.666 31.823 -0.641 0.000 0.646 115 V HN 0.586 nan 8.190 nan 0.000 0.447 116 I N -0.162 120.373 120.570 -0.058 0.000 2.127 116 I HA -0.262 3.923 4.170 0.026 0.000 0.241 116 I C 2.615 178.703 176.117 -0.049 0.000 1.075 116 I CA 1.872 63.150 61.300 -0.036 0.000 1.334 116 I CB -0.444 37.438 38.000 -0.196 0.000 1.040 116 I HN 0.389 nan 8.210 nan 0.000 0.405 117 E N 0.654 120.818 120.200 -0.060 0.000 2.107 117 E HA -0.172 4.194 4.350 0.026 0.000 0.191 117 E C 2.113 178.691 176.600 -0.036 0.000 0.982 117 E CA 0.999 57.373 56.400 -0.045 0.000 0.809 117 E CB 0.055 29.728 29.700 -0.046 0.000 0.756 117 E HN 0.523 nan 8.360 nan 0.000 0.459 118 K N 0.167 120.540 120.400 -0.045 0.000 2.202 118 K HA 0.067 4.402 4.320 0.026 0.000 0.201 118 K C 2.202 178.777 176.600 -0.043 0.000 1.051 118 K CA 0.258 56.520 56.287 -0.042 0.000 0.977 118 K CB 0.184 32.655 32.500 -0.047 0.000 0.792 118 K HN -0.122 nan 8.250 nan 0.000 0.469 119 R N 0.828 121.294 120.500 -0.056 0.000 2.105 119 R HA 0.141 4.497 4.340 0.026 0.000 0.214 119 R C 1.884 178.171 176.300 -0.022 0.000 1.091 119 R CA 0.533 56.602 56.100 -0.051 0.000 1.007 119 R CB 0.214 30.463 30.300 -0.084 0.000 0.912 119 R HN 0.050 nan 8.270 nan 0.000 0.450 120 L N -0.793 120.426 121.223 -0.007 0.000 2.354 120 L HA 0.291 4.647 4.340 0.026 0.000 0.212 120 L C 1.024 177.903 176.870 0.015 0.000 1.091 120 L CA 0.550 55.404 54.840 0.022 0.000 0.828 120 L CB 0.236 42.330 42.059 0.059 0.000 0.973 120 L HN 0.546 nan 8.230 nan 0.000 0.461 121 G N 1.272 110.073 108.800 0.002 0.000 2.182 121 G HA2 -0.263 3.713 3.960 0.026 0.000 0.248 121 G HA3 -0.263 3.713 3.960 0.026 0.000 0.248 121 G C 0.037 174.943 174.900 0.010 0.000 1.042 121 G CA 0.200 45.300 45.100 0.001 0.000 0.775 121 G HN 0.342 nan 8.290 nan 0.000 0.501 122 K N -0.090 120.318 120.400 0.014 0.000 2.258 122 K HA 0.593 4.929 4.320 0.026 0.000 0.236 122 K C 0.410 177.020 176.600 0.018 0.000 1.008 122 K CA -0.691 55.617 56.287 0.034 0.000 0.869 122 K CB 1.236 33.783 32.500 0.079 0.000 1.171 122 K HN 0.487 nan 8.250 nan 0.000 0.447 123 E N -0.070 120.155 120.200 0.041 0.000 2.242 123 E HA 0.411 4.776 4.350 0.026 0.000 0.275 123 E C -1.028 175.595 176.600 0.038 0.000 1.002 123 E CA -0.943 55.468 56.400 0.019 0.000 0.841 123 E CB 1.430 31.141 29.700 0.018 0.000 1.109 123 E HN 0.025 nan 8.360 nan 0.000 0.394 124 V N 2.595 122.483 119.914 -0.044 0.000 2.448 124 V HA 0.498 4.634 4.120 0.026 0.000 0.295 124 V C -0.027 176.014 176.094 -0.088 0.000 1.025 124 V CA -0.214 62.025 62.300 -0.102 0.000 0.859 124 V CB 1.338 32.921 31.823 -0.401 0.000 0.988 124 V HN 1.000 nan 8.190 nan 0.000 0.431 125 T N 2.366 116.896 114.554 -0.040 0.000 2.838 125 T HA 0.529 4.894 4.350 0.026 0.000 0.292 125 T C -2.442 172.254 174.700 -0.007 0.000 1.113 125 T CA -1.967 60.118 62.100 -0.025 0.000 1.008 125 T CB 2.208 71.074 68.868 -0.003 0.000 1.259 125 T HN 0.256 nan 8.240 nan 0.000 0.520 126 P HA -0.039 nan 4.420 nan 0.000 0.216 126 P C 1.378 178.711 177.300 0.055 0.000 1.150 126 P CA 1.081 64.205 63.100 0.040 0.000 0.837 126 P CB 0.131 31.856 31.700 0.041 0.000 0.786 127 E N -0.960 119.263 120.200 0.038 0.000 2.072 127 E HA -0.142 4.224 4.350 0.026 0.000 0.191 127 E C 2.005 178.630 176.600 0.042 0.000 0.985 127 E CA 1.968 58.390 56.400 0.036 0.000 0.801 127 E CB -0.545 29.159 29.700 0.006 0.000 0.750 127 E HN 0.381 nan 8.360 nan 0.000 0.452 128 T N -0.512 114.060 114.554 0.030 0.000 2.867 128 T HA -0.080 4.286 4.350 0.026 0.000 0.268 128 T C 2.022 176.770 174.700 0.080 0.000 1.057 128 T CA 0.651 62.755 62.100 0.007 0.000 1.136 128 T CB -0.381 68.509 68.868 0.036 0.000 0.874 128 T HN 0.041 nan 8.240 nan 0.000 0.466 129 I N 1.651 122.294 120.570 0.121 0.000 2.179 129 I HA -0.163 4.023 4.170 0.026 0.000 0.242 129 I C 2.972 179.183 176.117 0.157 0.000 1.088 129 I CA 1.532 62.941 61.300 0.181 0.000 1.357 129 I CB -0.874 37.211 38.000 0.141 0.000 1.051 129 I HN 0.271 nan 8.210 nan 0.000 0.409 130 T N -0.957 113.670 114.554 0.122 0.000 2.720 130 T HA -0.287 4.078 4.350 0.026 0.000 0.268 130 T C 1.901 176.639 174.700 0.062 0.000 1.037 130 T CA 1.971 64.140 62.100 0.115 0.000 1.144 130 T CB -0.455 68.515 68.868 0.170 0.000 0.864 130 T HN 0.419 nan 8.240 nan 0.000 0.444 131 H N 0.025 119.080 119.070 -0.025 0.000 2.321 131 H HA -0.117 4.455 4.556 0.026 0.000 0.300 131 H C 1.996 177.256 175.328 -0.114 0.000 1.087 131 H CA 1.794 57.796 56.048 -0.076 0.000 1.319 131 H CB -0.654 29.041 29.762 -0.113 0.000 1.379 131 H HN 0.487 nan 8.280 nan 0.000 0.501 132 Y N 0.486 120.629 120.300 -0.262 0.000 2.165 132 Y HA -0.204 4.361 4.550 0.026 0.000 0.286 132 Y C 2.129 177.863 175.900 -0.277 0.000 1.155 132 Y CA 1.899 59.842 58.100 -0.262 0.000 1.164 132 Y CB -0.460 37.977 38.460 -0.038 0.000 0.978 132 Y HN 0.252 nan 8.280 nan 0.000 0.513 133 L N -0.069 120.880 121.223 -0.458 0.000 2.156 133 L HA -0.140 4.216 4.340 0.026 0.000 0.208 133 L C 2.501 178.822 176.870 -0.914 0.000 1.095 133 L CA 1.599 55.957 54.840 -0.803 0.000 0.770 133 L CB -0.521 40.941 42.059 -0.995 0.000 0.914 133 L HN 0.254 nan 8.230 nan 0.000 0.439 134 E N -0.146 119.689 120.200 -0.608 0.000 2.077 134 E HA -0.202 4.164 4.350 0.026 0.000 0.193 134 E C 1.965 178.423 176.600 -0.238 0.000 0.989 134 E CA 1.838 58.098 56.400 -0.234 0.000 0.800 134 E CB 0.135 29.829 29.700 -0.010 0.000 0.746 134 E HN 0.348 nan 8.360 nan 0.000 0.452 135 T N -0.051 114.279 114.554 -0.374 0.000 2.708 135 T HA -0.136 4.230 4.350 0.026 0.000 0.266 135 T C 1.818 176.357 174.700 -0.267 0.000 1.037 135 T CA 1.196 63.103 62.100 -0.321 0.000 1.146 135 T CB -0.290 68.326 68.868 -0.421 0.000 0.865 135 T HN 0.068 nan 8.240 nan 0.000 0.435 136 V N 2.209 121.838 119.914 -0.475 0.000 2.667 136 V HA -0.067 4.068 4.120 0.026 0.000 0.252 136 V C 2.052 178.037 176.094 -0.181 0.000 1.065 136 V CA 1.326 63.399 62.300 -0.377 0.000 1.083 136 V CB -0.527 30.929 31.823 -0.611 0.000 0.692 136 V HN 0.459 nan 8.190 nan 0.000 0.468 137 N N -0.577 118.032 118.700 -0.151 0.000 2.459 137 N HA -0.150 4.606 4.740 0.026 0.000 0.181 137 N C 1.637 177.188 175.510 0.068 0.000 1.046 137 N CA 1.369 54.428 53.050 0.015 0.000 0.904 137 N CB -0.106 38.448 38.487 0.112 0.000 0.964 137 N HN 0.760 nan 8.380 nan 0.000 0.444 138 H N 0.657 119.701 119.070 -0.043 0.000 2.343 138 H HA 0.159 4.731 4.556 0.026 0.000 0.303 138 H C 1.910 177.225 175.328 -0.021 0.000 1.068 138 H CA 1.718 57.753 56.048 -0.023 0.000 1.359 138 H CB 0.042 29.778 29.762 -0.044 0.000 1.402 138 H HN 0.121 nan 8.280 nan 0.000 0.515 139 A N 0.382 123.155 122.820 -0.078 0.000 1.929 139 A HA -0.053 4.282 4.320 0.026 0.000 0.216 139 A C 2.335 179.868 177.584 -0.085 0.000 1.176 139 A CA 1.420 53.383 52.037 -0.123 0.000 0.628 139 A CB -0.610 18.352 19.000 -0.065 0.000 0.816 139 A HN 0.530 nan 8.150 nan 0.000 0.444 140 M N 0.379 119.969 119.600 -0.016 0.000 2.159 140 M HA -0.018 4.477 4.480 0.026 0.000 0.263 140 M C -1.294 175.167 176.300 0.269 0.000 1.063 140 M CA 1.443 56.806 55.300 0.106 0.000 1.110 140 M CB -1.026 31.627 32.600 0.088 0.000 1.374 140 M HN 0.136 nan 8.290 nan 0.000 0.411 141 P HA 0.178 nan 4.420 nan 0.000 0.230 141 P C 0.142 177.604 177.300 0.270 0.000 1.158 141 P CA 1.509 64.730 63.100 0.202 0.000 0.769 141 P CB 0.024 31.780 31.700 0.094 0.000 0.807 142 G N -1.808 107.071 108.800 0.132 0.000 2.441 142 G HA2 0.205 4.181 3.960 0.026 0.000 0.139 142 G HA3 0.205 4.181 3.960 0.026 0.000 0.139 142 G C -0.191 174.668 174.900 -0.069 0.000 1.067 142 G CA -0.326 44.807 45.100 0.055 0.000 0.766 142 G HN 0.511 nan 8.290 nan 0.000 0.484 143 A N -0.704 122.005 122.820 -0.185 0.000 2.479 143 A HA 1.095 5.431 4.320 0.026 0.000 0.296 143 A C 0.291 177.784 177.584 -0.152 0.000 1.121 143 A CA 0.173 52.059 52.037 -0.252 0.000 0.743 143 A CB 1.564 20.203 19.000 -0.600 0.000 1.323 143 A HN 2.087 nan 8.150 nan 0.000 0.415 144 A N -0.304 122.534 122.820 0.029 0.000 2.295 144 A HA 0.621 4.956 4.320 0.026 0.000 0.318 144 A C 0.712 178.391 177.584 0.159 0.000 1.134 144 A CA 0.212 52.291 52.037 0.070 0.000 0.827 144 A CB 0.685 19.708 19.000 0.038 0.000 1.136 144 A HN 1.997 nan 8.150 nan 0.000 0.493 145 V N -0.617 119.337 119.914 0.067 0.000 3.497 145 V HA 0.197 4.333 4.120 0.026 0.000 0.272 145 V C 0.794 176.887 176.094 -0.002 0.000 1.474 145 V CA 0.862 63.179 62.300 0.029 0.000 1.025 145 V CB -0.378 31.453 31.823 0.013 0.000 0.820 145 V HN 0.484 nan 8.190 nan 0.000 0.437 146 V N -0.378 119.536 119.914 0.001 0.000 2.948 146 V HA 0.253 4.389 4.120 0.026 0.000 0.234 146 V C 0.969 177.065 176.094 0.004 0.000 1.205 146 V CA 0.531 62.830 62.300 -0.002 0.000 1.234 146 V CB 0.308 32.128 31.823 -0.005 0.000 1.020 146 V HN 0.454 nan 8.190 nan 0.000 0.491 147 Q N 0.878 120.683 119.800 0.008 0.000 2.306 147 Q HA 0.336 4.692 4.340 0.026 0.000 0.241 147 Q C -0.392 175.623 176.000 0.026 0.000 0.948 147 Q CA -0.249 55.564 55.803 0.015 0.000 0.886 147 Q CB 1.517 30.265 28.738 0.017 0.000 1.227 147 Q HN 0.360 nan 8.270 nan 0.000 0.457 148 E N 1.155 121.377 120.200 0.038 0.000 2.349 148 E HA -0.041 4.324 4.350 0.026 0.000 0.265 148 E C -0.569 176.102 176.600 0.119 0.000 1.064 148 E CA 0.079 56.515 56.400 0.060 0.000 0.886 148 E CB 0.376 30.113 29.700 0.061 0.000 1.036 148 E HN 0.638 nan 8.360 nan 0.000 0.413 149 H N 2.837 121.907 119.070 -0.000 0.000 2.886 149 H HA -0.135 4.437 4.556 0.026 0.000 0.294 149 H C -0.880 174.447 175.328 -0.001 0.000 1.246 149 H CA 0.624 56.672 56.048 -0.000 0.000 1.142 149 H CB -0.702 29.060 29.762 -0.000 0.000 1.358 149 H HN 0.393 nan 8.280 nan 0.000 0.406 150 M N 1.005 120.621 119.600 0.026 0.000 2.249 150 M HA 0.306 4.801 4.480 0.026 0.000 0.351 150 M C 0.907 177.191 176.300 -0.027 0.000 1.180 150 M CA -0.440 54.870 55.300 0.017 0.000 1.127 150 M CB 1.394 33.999 32.600 0.007 0.000 1.546 150 M HN 0.155 nan 8.290 nan 0.000 0.461 151 V N 0.617 120.530 119.914 -0.003 0.000 2.667 151 V HA 0.747 4.883 4.120 0.026 0.000 0.308 151 V C -0.441 175.649 176.094 -0.007 0.000 1.048 151 V CA -0.660 61.632 62.300 -0.014 0.000 0.928 151 V CB 1.938 33.764 31.823 0.006 0.000 1.004 151 V HN 0.900 nan 8.190 nan 0.000 0.444 152 E N 1.037 121.233 120.200 -0.007 0.000 2.416 152 E HA 0.549 4.914 4.350 0.026 0.000 0.273 152 E C -0.707 175.908 176.600 0.024 0.000 0.935 152 E CA -0.828 55.569 56.400 -0.006 0.000 0.784 152 E CB 2.236 31.921 29.700 -0.025 0.000 1.301 152 E HN 0.990 nan 8.360 nan 0.000 0.454 153 T N -1.311 113.271 114.554 0.047 0.000 2.899 153 T HA 0.053 4.418 4.350 0.026 0.000 0.295 153 T C 0.201 174.960 174.700 0.098 0.000 1.033 153 T CA -0.623 61.536 62.100 0.098 0.000 1.084 153 T CB 0.649 69.604 68.868 0.144 0.000 0.979 153 T HN 0.393 nan 8.240 nan 0.000 0.532 154 H N 3.488 122.578 119.070 0.033 0.000 3.026 154 H HA 0.176 4.748 4.556 0.026 0.000 0.289 154 H C -1.844 173.500 175.328 0.026 0.000 1.022 154 H CA -2.031 54.032 56.048 0.026 0.000 1.477 154 H CB 0.995 30.772 29.762 0.025 0.000 1.510 154 H HN 0.424 nan 8.280 nan 0.000 0.535 155 P HA -0.162 nan 4.420 nan 0.000 0.216 155 P C 1.022 178.446 177.300 0.207 0.000 1.150 155 P CA 2.111 65.307 63.100 0.161 0.000 0.843 155 P CB 0.187 31.936 31.700 0.081 0.000 0.787 156 A N -1.226 121.803 122.820 0.349 0.000 2.067 156 A HA -0.060 4.276 4.320 0.026 0.000 0.217 156 A C 2.076 179.673 177.584 0.022 0.000 1.156 156 A CA 0.905 53.022 52.037 0.133 0.000 0.683 156 A CB -1.351 17.695 19.000 0.077 0.000 0.808 156 A HN 0.133 nan 8.150 nan 0.000 0.455 157 L N -0.238 120.985 121.223 0.000 0.000 2.291 157 L HA -0.054 4.301 4.340 0.026 0.000 0.214 157 L C 1.379 178.260 176.870 0.018 0.000 1.120 157 L CA 1.027 55.851 54.840 -0.026 0.000 0.799 157 L CB 0.003 42.045 42.059 -0.028 0.000 0.925 157 L HN 0.408 nan 8.230 nan 0.000 0.446 158 V N -4.932 115.015 119.914 0.054 0.000 2.940 158 V HA 0.428 4.563 4.120 0.026 0.000 0.366 158 V C 1.531 177.662 176.094 0.063 0.000 1.353 158 V CA 0.235 62.563 62.300 0.046 0.000 1.232 158 V CB -0.043 31.820 31.823 0.066 0.000 1.278 158 V HN 0.123 nan 8.190 nan 0.000 0.546 159 A N 1.641 124.501 122.820 0.066 0.000 2.067 159 A HA -0.118 4.218 4.320 0.026 0.000 0.219 159 A C 1.839 179.490 177.584 0.111 0.000 1.158 159 A CA 1.630 53.715 52.037 0.080 0.000 0.661 159 A CB -0.347 18.690 19.000 0.061 0.000 0.801 159 A HN 0.791 nan 8.150 nan 0.000 0.452 160 D N -0.752 119.710 120.400 0.103 0.000 2.340 160 D HA 0.035 4.691 4.640 0.026 0.000 0.220 160 D C 0.652 177.047 176.300 0.157 0.000 1.039 160 D CA 0.546 54.638 54.000 0.153 0.000 0.866 160 D CB -0.299 40.560 40.800 0.097 0.000 0.913 160 D HN 0.214 nan 8.370 nan 0.000 0.523 161 S N -0.139 115.620 115.700 0.098 0.000 2.525 161 S HA 0.512 4.997 4.470 0.026 0.000 0.278 161 S C -0.902 173.783 174.600 0.142 0.000 1.234 161 S CA -0.654 57.550 58.200 0.008 0.000 1.058 161 S CB 0.157 63.347 63.200 -0.016 0.000 0.983 161 S HN 0.367 nan 8.310 nan 0.000 0.495 162 Y N 0.496 120.815 120.300 0.031 0.000 2.779 162 Y HA 0.674 5.239 4.550 0.026 0.000 0.340 162 Y C -1.899 174.025 175.900 0.041 0.000 1.252 162 Y CA -1.373 56.756 58.100 0.049 0.000 1.072 162 Y CB 0.573 39.074 38.460 0.069 0.000 1.343 162 Y HN 0.292 nan 8.280 nan 0.000 0.450 163 V N 1.814 121.893 119.914 0.275 0.000 2.577 163 V HA 0.551 4.687 4.120 0.026 0.000 0.303 163 V C -0.620 175.651 176.094 0.294 0.000 1.042 163 V CA -1.039 61.358 62.300 0.162 0.000 0.872 163 V CB 1.600 33.444 31.823 0.035 0.000 0.998 163 V HN 0.758 nan 8.190 nan 0.000 0.423 164 K N 2.360 122.932 120.400 0.287 0.000 2.306 164 K HA 0.897 5.233 4.320 0.026 0.000 0.236 164 K C -0.925 175.797 176.600 0.205 0.000 1.013 164 K CA -0.839 55.624 56.287 0.294 0.000 0.857 164 K CB 2.629 35.323 32.500 0.324 0.000 1.214 164 K HN 0.584 nan 8.250 nan 0.000 0.449 165 V N -1.456 118.582 119.914 0.206 0.000 3.046 165 V HA 0.798 4.933 4.120 0.026 0.000 0.316 165 V C -0.956 175.275 176.094 0.228 0.000 1.104 165 V CA -0.889 61.485 62.300 0.123 0.000 1.006 165 V CB 1.137 33.003 31.823 0.071 0.000 1.058 165 V HN 0.780 nan 8.190 nan 0.000 0.440 166 F N -0.914 119.123 119.950 0.146 0.000 2.643 166 F HA 0.955 5.498 4.527 0.026 0.000 0.314 166 F C -0.498 175.389 175.800 0.145 0.000 1.096 166 F CA -0.461 57.616 58.000 0.128 0.000 0.953 166 F CB 1.659 40.719 39.000 0.100 0.000 1.345 166 F HN 0.898 nan 8.300 nan 0.000 0.468 167 T N -0.531 114.234 114.554 0.351 0.000 2.886 167 T HA 0.471 4.837 4.350 0.026 0.000 0.330 167 T C 0.382 175.209 174.700 0.211 0.000 1.488 167 T CA -0.062 62.181 62.100 0.238 0.000 1.054 167 T CB 1.337 70.276 68.868 0.117 0.000 1.348 167 T HN 1.226 nan 8.240 nan 0.000 0.489 168 G N 2.122 111.020 108.800 0.164 0.000 2.650 168 G HA2 0.054 4.030 3.960 0.026 0.000 0.214 168 G HA3 0.054 4.030 3.960 0.026 0.000 0.214 168 G C 0.650 175.594 174.900 0.074 0.000 1.136 168 G CA -0.118 45.041 45.100 0.099 0.000 0.789 168 G HN 0.675 nan 8.290 nan 0.000 0.536 169 N N 1.225 119.970 118.700 0.075 0.000 2.402 169 N HA 0.050 4.805 4.740 0.026 0.000 0.252 169 N C 0.166 175.713 175.510 0.061 0.000 1.118 169 N CA -0.273 52.811 53.050 0.057 0.000 0.945 169 N CB 0.838 39.354 38.487 0.048 0.000 1.147 169 N HN -0.031 nan 8.380 nan 0.000 0.495 170 D N 3.099 123.531 120.400 0.053 0.000 2.117 170 D HA -0.165 4.491 4.640 0.026 0.000 0.197 170 D C 1.020 177.350 176.300 0.050 0.000 0.987 170 D CA 1.562 55.594 54.000 0.054 0.000 0.829 170 D CB 0.394 41.220 40.800 0.044 0.000 0.961 170 D HN 0.615 nan 8.370 nan 0.000 0.460 171 E N 0.514 120.739 120.200 0.042 0.000 2.077 171 E HA -0.082 4.284 4.350 0.026 0.000 0.193 171 E C 2.315 178.940 176.600 0.042 0.000 0.989 171 E CA 0.393 56.815 56.400 0.037 0.000 0.800 171 E CB -0.223 29.494 29.700 0.029 0.000 0.746 171 E HN 0.352 nan 8.360 nan 0.000 0.452 172 I N 0.546 121.144 120.570 0.046 0.000 2.179 172 I HA -0.278 3.907 4.170 0.026 0.000 0.242 172 I C 2.314 178.471 176.117 0.067 0.000 1.088 172 I CA 1.032 62.363 61.300 0.051 0.000 1.357 172 I CB -0.389 37.640 38.000 0.048 0.000 1.051 172 I HN 0.103 nan 8.210 nan 0.000 0.409 173 A N 0.429 123.295 122.820 0.077 0.000 1.908 173 A HA -0.286 4.049 4.320 0.026 0.000 0.218 173 A C 2.008 179.642 177.584 0.083 0.000 1.181 173 A CA 2.163 54.256 52.037 0.093 0.000 0.627 173 A CB -0.709 18.353 19.000 0.104 0.000 0.818 173 A HN 0.359 nan 8.150 nan 0.000 0.445 174 D N -0.345 120.094 120.400 0.066 0.000 2.190 174 D HA -0.131 4.525 4.640 0.026 0.000 0.200 174 D C 1.735 178.068 176.300 0.054 0.000 0.992 174 D CA 1.230 55.263 54.000 0.055 0.000 0.854 174 D CB -0.098 40.728 40.800 0.043 0.000 0.936 174 D HN 0.527 nan 8.370 nan 0.000 0.462 175 E N -0.182 120.052 120.200 0.058 0.000 2.385 175 E HA 0.059 4.424 4.350 0.026 0.000 0.194 175 E C 0.974 177.620 176.600 0.076 0.000 1.013 175 E CA -0.050 56.385 56.400 0.057 0.000 0.866 175 E CB 0.760 30.489 29.700 0.049 0.000 0.832 175 E HN 0.368 nan 8.360 nan 0.000 0.500 176 I N 2.373 123.002 120.570 0.098 0.000 2.519 176 I HA -0.017 4.169 4.170 0.026 0.000 0.287 176 I C 0.768 176.972 176.117 0.145 0.000 1.047 176 I CA -0.566 60.820 61.300 0.142 0.000 1.381 176 I CB 0.575 38.676 38.000 0.169 0.000 1.417 176 I HN -0.187 nan 8.210 nan 0.000 0.540 177 D N 8.621 129.133 120.400 0.187 0.000 2.586 177 D HA -0.044 4.611 4.640 0.026 0.000 0.234 177 D C -1.429 174.890 176.300 0.031 0.000 1.132 177 D CA -1.255 52.800 54.000 0.091 0.000 0.860 177 D CB 1.127 41.979 40.800 0.087 0.000 1.159 177 D HN 0.263 nan 8.370 nan 0.000 0.490 178 P HA -0.108 nan 4.420 nan 0.000 0.225 178 P C 0.973 178.210 177.300 -0.105 0.000 1.148 178 P CA 0.750 63.834 63.100 -0.026 0.000 0.779 178 P CB 0.095 31.782 31.700 -0.022 0.000 0.780 179 A N -0.316 122.336 122.820 -0.281 0.000 1.978 179 A HA -0.133 4.203 4.320 0.026 0.000 0.220 179 A C 1.739 179.111 177.584 -0.353 0.000 1.170 179 A CA 1.213 53.001 52.037 -0.414 0.000 0.636 179 A CB -1.667 16.935 19.000 -0.663 0.000 0.810 179 A HN 0.223 nan 8.150 nan 0.000 0.448 180 F N -0.975 118.993 119.950 0.029 0.000 2.727 180 F HA 0.255 4.798 4.527 0.026 0.000 0.302 180 F C 0.107 175.958 175.800 0.084 0.000 1.097 180 F CA -0.345 57.688 58.000 0.055 0.000 1.330 180 F CB 0.497 39.535 39.000 0.064 0.000 1.084 180 F HN -0.159 nan 8.300 nan 0.000 0.578 181 V N 2.112 122.143 119.914 0.195 0.000 2.459 181 V HA 0.268 4.404 4.120 0.026 0.000 0.295 181 V C 0.137 176.330 176.094 0.166 0.000 1.029 181 V CA -1.020 61.395 62.300 0.192 0.000 0.874 181 V CB 2.117 34.035 31.823 0.158 0.000 0.985 181 V HN 0.025 nan 8.190 nan 0.000 0.438 182 I N 4.056 124.756 120.570 0.217 0.000 2.347 182 I HA 0.150 4.335 4.170 0.026 0.000 0.294 182 I C 0.234 176.456 176.117 0.175 0.000 1.090 182 I CA 0.028 61.438 61.300 0.184 0.000 1.314 182 I CB 0.473 38.596 38.000 0.206 0.000 1.423 182 I HN 0.569 nan 8.210 nan 0.000 0.503 183 D N 7.393 127.871 120.400 0.131 0.000 2.352 183 D HA 0.141 4.797 4.640 0.026 0.000 0.245 183 D C 1.016 177.406 176.300 0.150 0.000 1.224 183 D CA 0.045 54.119 54.000 0.123 0.000 0.879 183 D CB 0.870 41.721 40.800 0.085 0.000 1.057 183 D HN 0.429 nan 8.370 nan 0.000 0.491 184 I N 3.034 123.703 120.570 0.164 0.000 2.315 184 I HA -0.238 3.948 4.170 0.026 0.000 0.248 184 I C 1.917 178.171 176.117 0.228 0.000 1.117 184 I CA 0.469 61.902 61.300 0.222 0.000 1.404 184 I CB -0.106 37.933 38.000 0.065 0.000 1.071 184 I HN 0.377 nan 8.210 nan 0.000 0.419 185 N N 0.922 119.702 118.700 0.132 0.000 2.331 185 N HA -0.172 4.584 4.740 0.026 0.000 0.180 185 N C 1.780 177.346 175.510 0.094 0.000 1.019 185 N CA 0.934 54.046 53.050 0.103 0.000 0.881 185 N CB -0.105 38.423 38.487 0.068 0.000 0.972 185 N HN 0.446 nan 8.380 nan 0.000 0.435 186 K N 0.821 121.272 120.400 0.085 0.000 2.116 186 K HA 0.005 4.341 4.320 0.026 0.000 0.203 186 K C 1.525 178.139 176.600 0.024 0.000 1.052 186 K CA 0.763 57.080 56.287 0.050 0.000 0.952 186 K CB 0.317 32.840 32.500 0.037 0.000 0.729 186 K HN -0.009 nan 8.250 nan 0.000 0.446 187 Q N -0.644 119.168 119.800 0.021 0.000 2.354 187 Q HA 0.083 4.438 4.340 0.026 0.000 0.203 187 Q C -0.262 175.514 176.000 -0.374 0.000 0.933 187 Q CA 0.626 56.322 55.803 -0.178 0.000 0.901 187 Q CB 0.463 29.053 28.738 -0.247 0.000 1.007 187 Q HN 0.124 nan 8.270 nan 0.000 0.495 188 F N 1.597 121.545 119.950 -0.004 0.000 2.532 188 F HA 0.386 4.928 4.527 0.026 0.000 0.321 188 F C -1.887 173.875 175.800 -0.063 0.000 1.089 188 F CA -2.713 55.270 58.000 -0.029 0.000 0.926 188 F CB 1.340 40.316 39.000 -0.040 0.000 1.168 188 F HN -0.160 nan 8.300 nan 0.000 0.459 189 P HA -0.013 nan 4.420 nan 0.000 0.269 189 P C 0.442 177.702 177.300 -0.066 0.000 1.217 189 P CA 0.063 63.087 63.100 -0.126 0.000 0.783 189 P CB 1.055 32.408 31.700 -0.577 0.000 0.898 190 E N 0.871 121.037 120.200 -0.056 0.000 2.049 190 E HA -0.270 4.096 4.350 0.026 0.000 0.198 190 E C 1.031 177.612 176.600 -0.031 0.000 1.007 190 E CA 1.841 58.228 56.400 -0.022 0.000 0.809 190 E CB -0.131 29.561 29.700 -0.013 0.000 0.749 190 E HN 0.377 nan 8.360 nan 0.000 0.450 191 D N 0.030 120.397 120.400 -0.056 0.000 2.144 191 D HA -0.152 4.503 4.640 0.026 0.000 0.199 191 D C 2.037 178.312 176.300 -0.042 0.000 0.984 191 D CA 0.933 54.907 54.000 -0.042 0.000 0.834 191 D CB -0.264 40.511 40.800 -0.042 0.000 0.955 191 D HN 0.345 nan 8.370 nan 0.000 0.465 192 Q N 0.212 119.979 119.800 -0.054 0.000 2.119 192 Q HA -0.038 4.317 4.340 0.026 0.000 0.201 192 Q C 2.218 178.161 176.000 -0.095 0.000 0.972 192 Q CA 1.221 57.000 55.803 -0.041 0.000 0.847 192 Q CB -0.082 28.675 28.738 0.031 0.000 0.903 192 Q HN 0.221 nan 8.270 nan 0.000 0.433 193 A N 1.386 124.178 122.820 -0.046 0.000 1.902 193 A HA -0.273 4.062 4.320 0.026 0.000 0.217 193 A C 1.935 179.476 177.584 -0.072 0.000 1.181 193 A CA 1.710 53.705 52.037 -0.070 0.000 0.623 193 A CB -0.583 18.433 19.000 0.028 0.000 0.818 193 A HN 0.474 nan 8.150 nan 0.000 0.443 194 E N -0.653 119.525 120.200 -0.037 0.000 2.058 194 E HA -0.195 4.170 4.350 0.026 0.000 0.194 194 E C 1.983 178.567 176.600 -0.026 0.000 0.997 194 E CA 1.876 58.263 56.400 -0.023 0.000 0.801 194 E CB -0.294 29.400 29.700 -0.010 0.000 0.746 194 E HN 0.526 nan 8.360 nan 0.000 0.450 195 T N 1.466 116.005 114.554 -0.025 0.000 2.684 195 T HA -0.172 4.194 4.350 0.026 0.000 0.267 195 T C 1.909 176.595 174.700 -0.024 0.000 1.036 195 T CA 1.540 63.642 62.100 0.004 0.000 1.148 195 T CB -0.259 68.632 68.868 0.038 0.000 0.863 195 T HN 0.159 nan 8.240 nan 0.000 0.436 196 L N 0.293 121.444 121.223 -0.119 0.000 2.056 196 L HA -0.077 4.279 4.340 0.026 0.000 0.207 196 L C 2.696 179.470 176.870 -0.160 0.000 1.078 196 L CA 1.354 56.058 54.840 -0.226 0.000 0.749 196 L CB -0.426 41.351 42.059 -0.469 0.000 0.901 196 L HN 0.213 nan 8.230 nan 0.000 0.433 197 K N 0.060 120.397 120.400 -0.105 0.000 2.057 197 K HA -0.142 4.194 4.320 0.026 0.000 0.207 197 K C 2.236 178.828 176.600 -0.013 0.000 1.049 197 K CA 1.336 57.602 56.287 -0.036 0.000 0.931 197 K CB -0.278 32.215 32.500 -0.012 0.000 0.714 197 K HN 0.278 nan 8.250 nan 0.000 0.440 198 A N 1.838 124.649 122.820 -0.015 0.000 1.933 198 A HA -0.192 4.143 4.320 0.026 0.000 0.218 198 A C 1.946 179.528 177.584 -0.003 0.000 1.175 198 A CA 1.444 53.482 52.037 0.002 0.000 0.628 198 A CB -0.248 18.759 19.000 0.011 0.000 0.814 198 A HN 0.188 nan 8.150 nan 0.000 0.444 199 E N -0.184 119.996 120.200 -0.033 0.000 2.072 199 E HA -0.106 4.260 4.350 0.026 0.000 0.191 199 E C 2.189 178.757 176.600 -0.053 0.000 0.985 199 E CA 1.414 57.773 56.400 -0.068 0.000 0.801 199 E CB -0.491 29.094 29.700 -0.191 0.000 0.750 199 E HN 0.434 nan 8.360 nan 0.000 0.452 200 V N 0.157 120.054 119.914 -0.029 0.000 2.488 200 V HA -0.027 4.109 4.120 0.026 0.000 0.246 200 V C 1.630 177.788 176.094 0.106 0.000 1.046 200 V CA 1.147 63.489 62.300 0.069 0.000 1.053 200 V CB -1.035 30.881 31.823 0.155 0.000 0.679 200 V HN 0.446 nan 8.190 nan 0.000 0.458 201 G N 0.860 109.700 108.800 0.065 0.000 2.566 201 G HA2 -0.324 3.652 3.960 0.026 0.000 0.280 201 G HA3 -0.324 3.652 3.960 0.026 0.000 0.280 201 G C 0.227 175.169 174.900 0.069 0.000 1.225 201 G CA 0.407 45.541 45.100 0.057 0.000 0.966 201 G HN 0.372 nan 8.290 nan 0.000 0.560 202 D N 1.959 122.388 120.400 0.049 0.000 2.340 202 D HA 0.277 4.933 4.640 0.026 0.000 0.220 202 D C 1.594 177.905 176.300 0.019 0.000 1.039 202 D CA 0.982 55.003 54.000 0.035 0.000 0.866 202 D CB -0.513 40.296 40.800 0.015 0.000 0.913 202 D HN 0.756 nan 8.370 nan 0.000 0.523 203 G N 0.653 109.480 108.800 0.046 0.000 2.491 203 G HA2 0.325 4.301 3.960 0.026 0.000 0.238 203 G HA3 0.325 4.301 3.960 0.026 0.000 0.238 203 G C -0.029 174.830 174.900 -0.067 0.000 1.277 203 G CA -0.247 44.838 45.100 -0.026 0.000 0.851 203 G HN 0.139 nan 8.290 nan 0.000 0.573 204 I N 0.616 120.969 120.570 -0.361 0.000 2.436 204 I HA 0.362 4.548 4.170 0.026 0.000 0.289 204 I C -1.106 174.596 176.117 -0.691 0.000 1.010 204 I CA -0.534 60.561 61.300 -0.341 0.000 1.098 204 I CB 1.960 39.840 38.000 -0.201 0.000 1.266 204 I HN 0.458 nan 8.210 nan 0.000 0.434 205 W N 4.383 125.339 121.300 -0.572 0.000 2.785 205 W HA 0.509 5.185 4.660 0.027 0.000 0.333 205 W C -0.557 175.632 176.519 -0.550 0.000 1.062 205 W CA -0.436 56.520 57.345 -0.648 0.000 1.233 205 W CB 1.508 30.368 29.460 -1.001 0.000 1.413 205 W HN 0.310 nan 8.180 nan 0.000 0.489 206 Q N 1.401 121.143 119.800 -0.097 0.000 2.243 206 Q HA 0.523 4.879 4.340 0.026 0.000 0.252 206 Q C -0.716 175.310 176.000 0.043 0.000 0.909 206 Q CA -0.793 55.000 55.803 -0.016 0.000 0.922 206 Q CB 1.975 30.723 28.738 0.016 0.000 1.215 206 Q HN 0.220 nan 8.270 nan 0.000 0.427 207 V N 3.310 123.271 119.914 0.077 0.000 2.328 207 V HA 0.266 4.402 4.120 0.026 0.000 0.278 207 V C -0.377 175.696 176.094 -0.035 0.000 1.021 207 V CA -0.631 61.693 62.300 0.041 0.000 0.838 207 V CB 1.280 33.145 31.823 0.071 0.000 0.999 207 V HN 0.498 nan 8.190 nan 0.000 0.447 208 V N 6.742 126.609 119.914 -0.080 0.000 2.398 208 V HA 0.553 4.689 4.120 0.026 0.000 0.286 208 V C 0.069 176.040 176.094 -0.205 0.000 1.026 208 V CA -0.747 61.487 62.300 -0.110 0.000 0.868 208 V CB 1.704 33.507 31.823 -0.034 0.000 0.982 208 V HN 0.819 nan 8.190 nan 0.000 0.443 209 R N 5.462 125.762 120.500 -0.334 0.000 2.360 209 R HA 0.600 4.955 4.340 0.026 0.000 0.318 209 R C -0.403 175.732 176.300 -0.275 0.000 0.950 209 R CA -0.562 55.326 56.100 -0.354 0.000 0.837 209 R CB 2.102 32.075 30.300 -0.545 0.000 1.165 209 R HN 0.828 nan 8.270 nan 0.000 0.458 210 I N -0.286 120.129 120.570 -0.257 0.000 3.021 210 I HA 0.483 4.669 4.170 0.026 0.000 0.303 210 I C -2.305 173.589 176.117 -0.372 0.000 1.044 210 I CA -2.760 58.308 61.300 -0.387 0.000 1.266 210 I CB 0.592 38.214 38.000 -0.630 0.000 1.447 210 I HN 0.244 nan 8.210 nan 0.000 0.593 211 P HA 0.142 nan 4.420 nan 0.000 0.276 211 P C 0.251 177.404 177.300 -0.244 0.000 1.235 211 P CA -0.095 62.839 63.100 -0.278 0.000 0.772 211 P CB 0.921 32.458 31.700 -0.271 0.000 0.871 212 T N 2.849 117.323 114.554 -0.134 0.000 2.699 212 T HA -0.216 4.150 4.350 0.026 0.000 0.268 212 T C 1.628 176.274 174.700 -0.090 0.000 1.036 212 T CA 1.210 63.255 62.100 -0.093 0.000 1.147 212 T CB -0.733 68.124 68.868 -0.018 0.000 0.862 212 T HN 0.426 nan 8.240 nan 0.000 0.446 213 I N 0.699 121.220 120.570 -0.081 0.000 2.264 213 I HA -0.180 4.006 4.170 0.026 0.000 0.248 213 I C 2.139 178.204 176.117 -0.087 0.000 1.111 213 I CA 1.191 62.455 61.300 -0.060 0.000 1.382 213 I CB -0.009 37.969 38.000 -0.036 0.000 1.060 213 I HN 0.087 nan 8.210 nan 0.000 0.418 214 V N -0.538 119.267 119.914 -0.182 0.000 2.407 214 V HA -0.217 3.918 4.120 0.026 0.000 0.245 214 V C 2.493 178.490 176.094 -0.161 0.000 1.041 214 V CA 1.878 64.047 62.300 -0.219 0.000 1.040 214 V CB -0.211 31.274 31.823 -0.563 0.000 0.671 214 V HN 0.449 nan 8.190 nan 0.000 0.455 215 S N -0.389 115.200 115.700 -0.186 0.000 2.382 215 S HA -0.195 4.291 4.470 0.026 0.000 0.228 215 S C 2.178 176.751 174.600 -0.046 0.000 1.027 215 S CA 1.577 59.700 58.200 -0.127 0.000 0.991 215 S CB -0.176 62.921 63.200 -0.171 0.000 0.823 215 S HN 0.556 nan 8.310 nan 0.000 0.469 216 R N -0.152 120.328 120.500 -0.033 0.000 2.075 216 R HA -0.007 4.349 4.340 0.026 0.000 0.232 216 R C 2.437 178.751 176.300 0.025 0.000 1.126 216 R CA 1.754 57.864 56.100 0.017 0.000 0.963 216 R CB -0.837 29.477 30.300 0.023 0.000 0.858 216 R HN 0.346 nan 8.270 nan 0.000 0.435 217 T N 0.265 114.825 114.554 0.009 0.000 2.788 217 T HA -0.104 4.262 4.350 0.026 0.000 0.268 217 T C 1.518 176.241 174.700 0.038 0.000 1.044 217 T CA 0.967 63.081 62.100 0.024 0.000 1.139 217 T CB -0.025 68.857 68.868 0.024 0.000 0.867 217 T HN 0.281 nan 8.240 nan 0.000 0.454 218 C N 0.716 120.038 119.300 0.037 0.000 2.769 218 C HA 0.602 5.078 4.460 0.026 0.000 0.086 218 C C -0.042 174.994 174.990 0.077 0.000 2.496 218 C CA -0.540 58.513 59.018 0.059 0.000 1.923 218 C CB 0.676 28.455 27.740 0.066 0.000 2.940 218 C HN 0.701 nan 8.230 nan 0.000 0.347 219 D N -1.020 119.433 120.400 0.088 0.000 2.759 219 D HA 0.305 4.961 4.640 0.026 0.000 0.321 219 D C 0.616 176.986 176.300 0.117 0.000 1.267 219 D CA 0.226 54.307 54.000 0.134 0.000 0.933 219 D CB 0.547 41.441 40.800 0.156 0.000 1.431 219 D HN 0.486 nan 8.370 nan 0.000 0.504 220 G N -0.408 108.493 108.800 0.169 0.000 2.422 220 G HA2 0.012 3.988 3.960 0.026 0.000 0.218 220 G HA3 0.012 3.988 3.960 0.026 0.000 0.218 220 G C 1.299 176.271 174.900 0.119 0.000 1.140 220 G CA 1.116 46.292 45.100 0.127 0.000 0.775 220 G HN 0.702 nan 8.290 nan 0.000 0.545 221 A N 0.180 123.077 122.820 0.128 0.000 2.168 221 A HA 0.122 4.457 4.320 0.026 0.000 0.215 221 A C 2.383 180.046 177.584 0.131 0.000 1.152 221 A CA 1.952 54.061 52.037 0.119 0.000 0.716 221 A CB -0.531 18.526 19.000 0.096 0.000 0.794 221 A HN 0.255 nan 8.150 nan 0.000 0.465 222 T N -0.223 114.405 114.554 0.123 0.000 2.867 222 T HA -0.106 4.260 4.350 0.026 0.000 0.268 222 T C 1.988 176.786 174.700 0.162 0.000 1.057 222 T CA 1.876 64.062 62.100 0.143 0.000 1.136 222 T CB -0.356 68.582 68.868 0.116 0.000 0.874 222 T HN 0.548 nan 8.240 nan 0.000 0.466 223 T N 2.238 116.859 114.554 0.113 0.000 2.652 223 T HA -0.135 4.231 4.350 0.026 0.000 0.267 223 T C 2.459 177.240 174.700 0.135 0.000 1.039 223 T CA 1.781 63.931 62.100 0.084 0.000 1.153 223 T CB -0.460 68.429 68.868 0.034 0.000 0.863 223 T HN 0.618 nan 8.240 nan 0.000 0.428 224 S N 1.475 117.268 115.700 0.155 0.000 2.428 224 S HA 0.019 4.504 4.470 0.026 0.000 0.230 224 S C 2.007 176.684 174.600 0.130 0.000 1.014 224 S CA 0.324 58.588 58.200 0.107 0.000 0.957 224 S CB -0.269 62.981 63.200 0.084 0.000 0.784 224 S HN 0.423 nan 8.310 nan 0.000 0.499 225 R N 0.044 120.642 120.500 0.164 0.000 2.062 225 R HA -0.022 4.334 4.340 0.026 0.000 0.231 225 R C 2.195 178.591 176.300 0.160 0.000 1.136 225 R CA 1.446 57.631 56.100 0.141 0.000 0.948 225 R CB -0.520 29.861 30.300 0.135 0.000 0.845 225 R HN 0.572 nan 8.270 nan 0.000 0.430 226 W N 1.806 123.118 121.300 0.021 0.000 2.333 226 W HA -0.225 4.450 4.660 0.026 0.000 0.316 226 W C 2.270 178.787 176.519 -0.004 0.000 1.215 226 W CA 1.971 59.320 57.345 0.007 0.000 1.278 226 W CB -0.741 28.719 29.460 0.000 0.000 1.154 226 W HN 0.098 nan 8.180 nan 0.000 0.486 227 S N 0.797 116.694 115.700 0.329 0.000 2.372 227 S HA -0.251 4.235 4.470 0.026 0.000 0.227 227 S C 2.123 176.776 174.600 0.088 0.000 1.044 227 S CA 2.777 61.089 58.200 0.186 0.000 1.050 227 S CB -0.773 62.493 63.200 0.109 0.000 0.901 227 S HN 0.278 nan 8.310 nan 0.000 0.447 228 A N 1.606 124.468 122.820 0.070 0.000 1.930 228 A HA 0.030 4.365 4.320 0.026 0.000 0.217 228 A C 2.310 179.902 177.584 0.014 0.000 1.175 228 A CA 1.673 53.736 52.037 0.044 0.000 0.627 228 A CB -0.571 18.457 19.000 0.046 0.000 0.815 228 A HN 0.576 nan 8.150 nan 0.000 0.443 229 M N -0.498 119.084 119.600 -0.029 0.000 2.117 229 M HA -0.132 4.364 4.480 0.026 0.000 0.262 229 M C 2.049 178.290 176.300 -0.099 0.000 1.065 229 M CA 1.311 56.559 55.300 -0.087 0.000 1.114 229 M CB -1.396 31.095 32.600 -0.182 0.000 1.361 229 M HN 0.375 nan 8.290 nan 0.000 0.408 230 Q N -0.197 119.535 119.800 -0.114 0.000 2.269 230 Q HA 0.148 4.503 4.340 0.026 0.000 0.201 230 Q C 2.244 178.224 176.000 -0.034 0.000 0.946 230 Q CA 0.817 56.560 55.803 -0.099 0.000 0.877 230 Q CB -0.295 28.376 28.738 -0.112 0.000 0.963 230 Q HN 0.550 nan 8.270 nan 0.000 0.472 231 I N 0.425 121.007 120.570 0.019 0.000 2.226 231 I HA -0.223 3.963 4.170 0.026 0.000 0.245 231 I C 2.206 178.359 176.117 0.059 0.000 1.100 231 I CA 1.368 62.726 61.300 0.097 0.000 1.374 231 I CB -0.531 37.534 38.000 0.109 0.000 1.057 231 I HN 0.220 nan 8.210 nan 0.000 0.413 232 G N 0.663 109.468 108.800 0.008 0.000 2.421 232 G HA2 -0.219 3.757 3.960 0.026 0.000 0.216 232 G HA3 -0.219 3.757 3.960 0.026 0.000 0.216 232 G C 1.626 176.492 174.900 -0.058 0.000 1.171 232 G CA 0.455 45.537 45.100 -0.030 0.000 0.775 232 G HN 0.101 nan 8.290 nan 0.000 0.543 233 M N 1.344 120.917 119.600 -0.045 0.000 2.159 233 M HA -0.012 4.484 4.480 0.026 0.000 0.263 233 M C 2.703 178.980 176.300 -0.038 0.000 1.063 233 M CA 1.088 56.360 55.300 -0.047 0.000 1.110 233 M CB -1.210 31.355 32.600 -0.058 0.000 1.374 233 M HN 0.173 nan 8.290 nan 0.000 0.411 234 S N -0.065 115.622 115.700 -0.021 0.000 2.406 234 S HA -0.001 4.485 4.470 0.026 0.000 0.228 234 S C 1.937 176.616 174.600 0.131 0.000 1.020 234 S CA 0.820 59.009 58.200 -0.018 0.000 0.965 234 S CB -0.042 63.056 63.200 -0.170 0.000 0.798 234 S HN 0.357 nan 8.310 nan 0.000 0.488 235 M N 1.149 120.820 119.600 0.117 0.000 2.117 235 M HA 0.028 4.524 4.480 0.026 0.000 0.262 235 M C 2.038 178.299 176.300 -0.066 0.000 1.065 235 M CA 1.294 56.572 55.300 -0.036 0.000 1.114 235 M CB -1.232 31.016 32.600 -0.587 0.000 1.361 235 M HN 0.297 nan 8.290 nan 0.000 0.408 236 I N -0.738 119.769 120.570 -0.106 0.000 2.163 236 I HA -0.334 3.852 4.170 0.026 0.000 0.243 236 I C 2.741 178.856 176.117 -0.002 0.000 1.085 236 I CA 1.527 62.797 61.300 -0.049 0.000 1.347 236 I CB -0.475 37.501 38.000 -0.040 0.000 1.044 236 I HN 0.309 nan 8.210 nan 0.000 0.408 237 S N 0.206 115.899 115.700 -0.012 0.000 2.357 237 S HA -0.088 4.398 4.470 0.026 0.000 0.221 237 S C 2.127 176.713 174.600 -0.023 0.000 1.031 237 S CA 1.284 59.471 58.200 -0.022 0.000 0.982 237 S CB -0.170 62.998 63.200 -0.052 0.000 0.853 237 S HN 0.454 nan 8.310 nan 0.000 0.458 238 A N -0.795 121.991 122.820 -0.056 0.000 2.014 238 A HA 0.162 4.498 4.320 0.026 0.000 0.218 238 A C 1.399 178.848 177.584 -0.224 0.000 1.163 238 A CA 0.900 52.841 52.037 -0.160 0.000 0.652 238 A CB -0.522 18.322 19.000 -0.260 0.000 0.808 238 A HN 0.711 nan 8.150 nan 0.000 0.449 239 Y N -1.260 119.063 120.300 0.037 0.000 2.531 239 Y HA 0.261 4.826 4.550 0.026 0.000 0.249 239 Y C 0.234 176.143 175.900 0.015 0.000 1.168 239 Y CA -0.280 57.834 58.100 0.023 0.000 1.226 239 Y CB 0.301 38.753 38.460 -0.014 0.000 1.177 239 Y HN 0.218 nan 8.280 nan 0.000 0.527 240 K N 1.097 121.560 120.400 0.104 0.000 3.150 240 K HA -0.257 4.079 4.320 0.026 0.000 0.267 240 K C -0.316 176.327 176.600 0.072 0.000 1.028 240 K CA 0.313 56.641 56.287 0.069 0.000 0.753 240 K CB -1.320 31.213 32.500 0.055 0.000 1.288 240 K HN 0.531 nan 8.250 nan 0.000 0.473 241 Q N 0.006 119.848 119.800 0.070 0.000 2.474 241 Q HA 0.315 4.671 4.340 0.026 0.000 0.256 241 Q C 0.643 176.669 176.000 0.044 0.000 1.048 241 Q CA 0.222 56.063 55.803 0.064 0.000 0.922 241 Q CB 0.544 29.314 28.738 0.054 0.000 1.288 241 Q HN 0.446 nan 8.270 nan 0.000 0.484 242 A N 1.050 123.896 122.820 0.043 0.000 2.587 242 A HA 0.204 4.540 4.320 0.026 0.000 0.233 242 A C 0.077 177.678 177.584 0.028 0.000 1.049 242 A CA 0.552 52.608 52.037 0.032 0.000 0.754 242 A CB -0.042 18.976 19.000 0.031 0.000 0.977 242 A HN 0.736 nan 8.150 nan 0.000 0.509 243 A N 2.377 125.209 122.820 0.019 0.000 2.990 243 A HA 0.536 4.872 4.320 0.026 0.000 0.282 243 A C 1.094 178.688 177.584 0.016 0.000 1.688 243 A CA 0.449 52.494 52.037 0.013 0.000 1.391 243 A CB -1.408 17.595 19.000 0.006 0.000 1.112 243 A HN 2.721 nan 8.150 nan 0.000 0.588 244 G N 1.769 110.585 108.800 0.026 0.000 2.859 244 G HA2 0.040 4.016 3.960 0.026 0.000 0.251 244 G HA3 0.040 4.016 3.960 0.026 0.000 0.251 244 G C -0.613 174.307 174.900 0.034 0.000 0.978 244 G CA -0.119 44.999 45.100 0.030 0.000 1.270 244 G HN 1.090 nan 8.290 nan 0.000 0.601 245 E N -0.033 120.196 120.200 0.048 0.000 2.412 245 E HA 0.834 5.199 4.350 0.026 0.000 0.255 245 E C 1.534 178.159 176.600 0.042 0.000 0.933 245 E CA -0.493 55.931 56.400 0.040 0.000 0.823 245 E CB 0.930 30.656 29.700 0.044 0.000 1.352 245 E HN 0.857 nan 8.360 nan 0.000 0.406 246 A N 0.606 123.441 122.820 0.025 0.000 1.940 246 A HA -0.159 4.176 4.320 0.026 0.000 0.219 246 A C 2.248 179.840 177.584 0.013 0.000 1.176 246 A CA 2.274 54.317 52.037 0.010 0.000 0.631 246 A CB -1.285 17.710 19.000 -0.008 0.000 0.814 246 A HN 0.678 nan 8.150 nan 0.000 0.446 247 A N -0.961 121.876 122.820 0.029 0.000 2.019 247 A HA -0.043 4.292 4.320 0.026 0.000 0.219 247 A C 2.182 179.833 177.584 0.111 0.000 1.164 247 A CA 2.067 54.115 52.037 0.018 0.000 0.644 247 A CB -1.192 17.834 19.000 0.045 0.000 0.805 247 A HN 0.456 nan 8.150 nan 0.000 0.449 248 T N -0.042 114.632 114.554 0.199 0.000 2.737 248 T HA -0.117 4.249 4.350 0.026 0.000 0.269 248 T C 1.917 176.747 174.700 0.217 0.000 1.040 248 T CA 1.440 63.714 62.100 0.290 0.000 1.142 248 T CB -0.570 68.388 68.868 0.150 0.000 0.861 248 T HN 0.599 nan 8.240 nan 0.000 0.456 249 G N 1.520 110.380 108.800 0.099 0.000 2.432 249 G HA2 -0.215 3.761 3.960 0.026 0.000 0.219 249 G HA3 -0.215 3.761 3.960 0.026 0.000 0.219 249 G C 1.265 176.189 174.900 0.041 0.000 1.135 249 G CA 0.815 45.952 45.100 0.062 0.000 0.767 249 G HN 0.391 nan 8.290 nan 0.000 0.550 250 D N 0.490 120.857 120.400 -0.055 0.000 2.144 250 D HA -0.059 4.597 4.640 0.026 0.000 0.200 250 D C 2.124 178.342 176.300 -0.136 0.000 0.978 250 D CA 0.541 54.452 54.000 -0.149 0.000 0.833 250 D CB -0.376 40.226 40.800 -0.329 0.000 0.961 250 D HN 0.415 nan 8.370 nan 0.000 0.470 251 F N 1.415 121.370 119.950 0.010 0.000 2.186 251 F HA -0.076 4.467 4.527 0.026 0.000 0.299 251 F C 2.514 178.324 175.800 0.015 0.000 1.090 251 F CA 0.850 58.848 58.000 -0.004 0.000 1.307 251 F CB -0.442 38.549 39.000 -0.015 0.000 1.019 251 F HN -0.080 nan 8.300 nan 0.000 0.489 252 A N -0.563 122.385 122.820 0.214 0.000 1.877 252 A HA -0.259 4.077 4.320 0.026 0.000 0.216 252 A C 2.038 179.697 177.584 0.124 0.000 1.186 252 A CA 1.582 53.705 52.037 0.143 0.000 0.620 252 A CB -1.433 17.642 19.000 0.124 0.000 0.822 252 A HN 0.483 nan 8.150 nan 0.000 0.443 253 Y N 0.627 120.930 120.300 0.005 0.000 2.242 253 Y HA -0.048 4.518 4.550 0.026 0.000 0.291 253 Y C 2.620 178.506 175.900 -0.024 0.000 1.137 253 Y CA 1.054 59.144 58.100 -0.017 0.000 1.181 253 Y CB -0.442 37.987 38.460 -0.051 0.000 0.989 253 Y HN 0.315 nan 8.280 nan 0.000 0.527 254 A N 0.359 123.185 122.820 0.010 0.000 1.877 254 A HA -0.138 4.198 4.320 0.026 0.000 0.216 254 A C 2.387 179.938 177.584 -0.056 0.000 1.186 254 A CA 2.049 54.054 52.037 -0.053 0.000 0.620 254 A CB -1.450 17.550 19.000 0.001 0.000 0.822 254 A HN 0.570 nan 8.150 nan 0.000 0.443 255 A N -0.879 121.936 122.820 -0.009 0.000 1.970 255 A HA 0.099 4.434 4.320 0.026 0.000 0.216 255 A C 1.444 179.008 177.584 -0.033 0.000 1.170 255 A CA 0.935 52.968 52.037 -0.006 0.000 0.645 255 A CB -0.094 18.928 19.000 0.035 0.000 0.816 255 A HN 0.525 nan 8.150 nan 0.000 0.447 259 E N 0.164 120.394 120.200 0.051 0.000 3.729 259 E HA 0.512 4.878 4.350 0.026 0.000 0.195 259 E C -0.773 175.890 176.600 0.106 0.000 1.005 259 E CA -0.206 56.257 56.400 0.105 0.000 1.356 259 E CB 0.742 30.447 29.700 0.007 0.000 1.138 259 E HN 0.306 nan 8.360 nan 0.000 0.450 260 V N 1.624 121.569 119.914 0.051 0.000 2.547 260 V HA 0.420 4.555 4.120 0.026 0.000 0.299 260 V C -0.889 175.204 176.094 -0.002 0.000 1.040 260 V CA -0.898 61.393 62.300 -0.016 0.000 0.913 260 V CB 1.470 33.199 31.823 -0.157 0.000 0.992 260 V HN 0.337 nan 8.190 nan 0.000 0.449 261 I N 6.636 127.189 120.570 -0.029 0.000 2.405 261 I HA 0.431 4.617 4.170 0.026 0.000 0.280 261 I C 0.247 176.362 176.117 -0.004 0.000 1.027 261 I CA -0.465 60.833 61.300 -0.004 0.000 1.161 261 I CB 0.513 38.472 38.000 -0.069 0.000 1.300 261 I HN 0.616 nan 8.210 nan 0.000 0.463 262 H N 5.320 124.456 119.070 0.111 0.000 2.679 262 H HA 0.247 4.819 4.556 0.026 0.000 0.369 262 H C 0.995 176.439 175.328 0.193 0.000 1.178 262 H CA -0.099 56.022 56.048 0.121 0.000 1.419 262 H CB 1.592 31.415 29.762 0.101 0.000 1.458 262 H HN 0.404 nan 8.280 nan 0.000 0.605 263 M N 0.801 120.585 119.600 0.306 0.000 2.236 263 M HA 0.065 4.560 4.480 0.026 0.000 0.266 263 M C 1.151 177.604 176.300 0.255 0.000 1.070 263 M CA 0.722 56.213 55.300 0.318 0.000 1.137 263 M CB -0.330 32.407 32.600 0.230 0.000 1.378 263 M HN 0.584 nan 8.290 nan 0.000 0.426 264 G N 0.175 109.074 108.800 0.164 0.000 2.571 264 G HA2 0.521 4.497 3.960 0.026 0.000 0.304 264 G HA3 0.521 4.497 3.960 0.026 0.000 0.304 264 G C -0.621 174.257 174.900 -0.036 0.000 1.314 264 G CA -0.486 44.625 45.100 0.018 0.000 0.975 264 G HN 0.233 nan 8.290 nan 0.000 0.485 265 T N -1.119 113.358 114.554 -0.128 0.000 2.899 265 T HA 0.531 4.897 4.350 0.026 0.000 0.284 265 T C 0.351 174.944 174.700 -0.179 0.000 1.004 265 T CA -0.592 61.398 62.100 -0.184 0.000 1.043 265 T CB 0.941 69.656 68.868 -0.255 0.000 1.013 265 T HN 0.744 nan 8.240 nan 0.000 0.518 266 Y N 0.737 120.970 120.300 -0.112 0.000 2.426 266 Y HA 0.583 5.149 4.550 0.027 0.000 0.344 266 Y C -0.512 175.360 175.900 -0.047 0.000 1.256 266 Y CA -1.442 56.617 58.100 -0.070 0.000 1.451 266 Y CB 0.027 38.454 38.460 -0.055 0.000 1.342 266 Y HN 0.561 nan 8.280 nan 0.000 0.600 267 L N 3.536 124.871 121.223 0.187 0.000 2.334 267 L HA 0.521 4.877 4.340 0.026 0.000 0.270 267 L C -1.969 175.014 176.870 0.188 0.000 1.018 267 L CA -2.397 52.509 54.840 0.110 0.000 0.811 267 L CB 1.612 43.745 42.059 0.124 0.000 1.271 267 L HN 0.581 nan 8.230 nan 0.000 0.443 268 P HA 0.050 nan 4.420 nan 0.000 0.272 268 P C 0.837 178.194 177.300 0.094 0.000 1.240 268 P CA -0.417 62.745 63.100 0.104 0.000 0.791 268 P CB 0.953 32.681 31.700 0.047 0.000 0.978 269 V N -0.109 119.849 119.914 0.073 0.000 2.407 269 V HA -0.175 3.961 4.120 0.026 0.000 0.248 269 V C 1.928 178.054 176.094 0.053 0.000 1.055 269 V CA 1.468 63.804 62.300 0.060 0.000 1.049 269 V CB -0.898 30.950 31.823 0.041 0.000 0.662 269 V HN 0.603 nan 8.190 nan 0.000 0.455 273 R N 0.324 120.931 120.500 0.179 0.000 2.680 273 R HA 0.668 5.024 4.340 0.026 0.000 0.269 273 R C 0.582 176.982 176.300 0.168 0.000 1.026 273 R CA 0.218 56.436 56.100 0.196 0.000 0.889 273 R CB 2.012 32.459 30.300 0.246 0.000 1.241 273 R HN 1.317 nan 8.270 nan 0.000 0.463 274 G N 0.556 109.444 108.800 0.147 0.000 2.510 274 G HA2 0.278 4.254 3.960 0.026 0.000 0.280 274 G HA3 0.278 4.254 3.960 0.026 0.000 0.280 274 G C -0.674 174.292 174.900 0.109 0.000 1.386 274 G CA -0.409 44.762 45.100 0.118 0.000 1.047 274 G HN 0.492 nan 8.290 nan 0.000 0.527 275 E N -0.688 119.540 120.200 0.048 0.000 2.425 275 E HA 0.167 4.533 4.350 0.026 0.000 0.258 275 E C 0.230 176.872 176.600 0.069 0.000 1.151 275 E CA 0.243 56.626 56.400 -0.027 0.000 0.958 275 E CB 0.170 29.680 29.700 -0.317 0.000 0.968 275 E HN 0.409 nan 8.360 nan 0.000 0.451 276 N N 0.980 119.737 118.700 0.095 0.000 2.740 276 N HA -0.164 4.592 4.740 0.026 0.000 0.248 276 N C -1.344 174.323 175.510 0.263 0.000 1.062 276 N CA 0.872 54.021 53.050 0.166 0.000 0.704 276 N CB -0.674 37.899 38.487 0.142 0.000 0.968 276 N HN 0.333 nan 8.380 nan 0.000 0.547 277 E N -1.480 118.829 120.200 0.182 0.000 2.320 277 E HA 0.393 4.758 4.350 0.026 0.000 0.264 277 E C -1.645 174.773 176.600 -0.304 0.000 0.923 277 E CA -1.727 54.740 56.400 0.111 0.000 0.796 277 E CB 0.876 30.582 29.700 0.011 0.000 1.262 277 E HN -0.106 nan 8.360 nan 0.000 0.428 278 P HA -0.065 nan 4.420 nan 0.000 0.217 278 P C 1.213 177.820 177.300 -1.156 0.000 1.150 278 P CA 1.379 63.847 63.100 -1.053 0.000 0.832 278 P CB 0.194 31.157 31.700 -1.228 0.000 0.787 279 G N -0.411 107.209 108.800 -1.966 0.000 2.471 279 G HA2 -0.147 3.829 3.960 0.026 0.000 0.219 279 G HA3 -0.147 3.829 3.960 0.026 0.000 0.219 279 G C 1.572 176.102 174.900 -0.616 0.000 1.125 279 G CA 0.755 44.981 45.100 -1.457 0.000 0.775 279 G HN 0.383 nan 8.290 nan 0.000 0.548 280 G N -0.312 108.207 108.800 -0.468 0.000 2.920 280 G HA2 0.243 4.219 3.960 0.026 0.000 0.208 280 G HA3 0.243 4.219 3.960 0.026 0.000 0.208 280 G C 0.300 175.051 174.900 -0.248 0.000 1.159 280 G CA -0.031 44.895 45.100 -0.290 0.000 0.784 280 G HN 0.246 nan 8.290 nan 0.000 0.535 281 V N 3.755 123.547 119.914 -0.203 0.000 2.405 281 V HA 0.206 4.342 4.120 0.026 0.000 0.264 281 V C -1.635 174.367 176.094 -0.152 0.000 1.048 281 V CA -1.747 60.495 62.300 -0.097 0.000 0.966 281 V CB 1.203 33.056 31.823 0.051 0.000 1.015 281 V HN 0.119 nan 8.190 nan 0.000 0.477 282 P HA 0.152 nan 4.420 nan 0.000 0.272 282 P C 0.818 178.064 177.300 -0.090 0.000 1.223 282 P CA -0.100 62.790 63.100 -0.351 0.000 0.784 282 P CB 0.751 32.243 31.700 -0.346 0.000 0.923 283 F N 0.888 120.837 119.950 -0.002 0.000 2.126 283 F HA -0.174 4.369 4.527 0.027 0.000 0.299 283 F C 2.736 178.603 175.800 0.112 0.000 1.096 283 F CA 1.303 59.346 58.000 0.072 0.000 1.255 283 F CB -1.164 37.824 39.000 -0.020 0.000 0.997 283 F HN 0.398 nan 8.300 nan 0.000 0.479 284 G N -0.694 108.257 108.800 0.251 0.000 2.440 284 G HA2 -0.273 3.703 3.960 0.026 0.000 0.218 284 G HA3 -0.273 3.703 3.960 0.026 0.000 0.218 284 G C 1.420 176.619 174.900 0.499 0.000 1.154 284 G CA 0.766 46.068 45.100 0.336 0.000 0.767 284 G HN 0.403 nan 8.290 nan 0.000 0.552 285 Y N -0.511 119.964 120.300 0.293 0.000 2.200 285 Y HA -0.028 4.538 4.550 0.026 0.000 0.290 285 Y C 2.785 178.721 175.900 0.059 0.000 1.137 285 Y CA 0.078 58.263 58.100 0.143 0.000 1.163 285 Y CB -0.066 38.451 38.460 0.094 0.000 0.988 285 Y HN 0.074 nan 8.280 nan 0.000 0.518 286 L N 0.415 121.799 121.223 0.269 0.000 2.042 286 L HA -0.245 4.111 4.340 0.026 0.000 0.210 286 L C 2.431 179.357 176.870 0.094 0.000 1.076 286 L CA 2.123 57.037 54.840 0.124 0.000 0.749 286 L CB -1.260 40.902 42.059 0.172 0.000 0.893 286 L HN 0.244 nan 8.230 nan 0.000 0.432 287 A N -0.494 122.418 122.820 0.154 0.000 1.940 287 A HA -0.237 4.099 4.320 0.026 0.000 0.219 287 A C 1.894 179.535 177.584 0.096 0.000 1.176 287 A CA 1.930 54.042 52.037 0.125 0.000 0.631 287 A CB -0.529 18.560 19.000 0.148 0.000 0.814 287 A HN 0.511 nan 8.150 nan 0.000 0.446 288 D N -0.334 120.123 120.400 0.095 0.000 2.194 288 D HA -0.010 4.645 4.640 0.026 0.000 0.204 288 D C 1.866 178.144 176.300 -0.037 0.000 0.964 288 D CA 0.669 54.703 54.000 0.057 0.000 0.846 288 D CB -0.251 40.576 40.800 0.044 0.000 0.962 288 D HN 0.524 nan 8.370 nan 0.000 0.490 289 I N 0.765 121.231 120.570 -0.174 0.000 2.163 289 I HA -0.219 3.967 4.170 0.026 0.000 0.243 289 I C 1.503 177.443 176.117 -0.296 0.000 1.085 289 I CA 0.347 61.335 61.300 -0.519 0.000 1.347 289 I CB -0.178 37.337 38.000 -0.809 0.000 1.044 289 I HN 0.049 nan 8.210 nan 0.000 0.408 290 C N 2.944 122.211 119.300 -0.055 0.000 2.596 290 C HA -0.053 4.423 4.460 0.026 0.000 0.414 290 C C 1.547 176.612 174.990 0.125 0.000 1.396 290 C CA -0.069 59.019 59.018 0.116 0.000 1.698 290 C CB -0.108 27.695 27.740 0.104 0.000 2.572 290 C HN 0.416 nan 8.230 nan 0.000 0.604 291 Q N 3.440 123.349 119.800 0.181 0.000 2.198 291 Q HA 0.029 4.384 4.340 0.026 0.000 0.209 291 Q C 1.971 178.036 176.000 0.109 0.000 0.848 291 Q CA 0.216 56.104 55.803 0.140 0.000 0.974 291 Q CB 0.318 29.146 28.738 0.150 0.000 1.115 291 Q HN 0.937 nan 8.270 nan 0.000 0.494 292 S N 1.390 117.154 115.700 0.108 0.000 2.383 292 S HA -0.184 4.302 4.470 0.026 0.000 0.229 292 S C 2.070 176.736 174.600 0.110 0.000 1.030 292 S CA 1.833 60.085 58.200 0.087 0.000 1.002 292 S CB 0.081 63.325 63.200 0.074 0.000 0.829 292 S HN 0.612 nan 8.310 nan 0.000 0.467 293 S N 2.395 118.177 115.700 0.138 0.000 2.392 293 S HA -0.244 4.242 4.470 0.026 0.000 0.232 293 S C 1.838 176.577 174.600 0.231 0.000 1.041 293 S CA 1.444 59.752 58.200 0.180 0.000 1.026 293 S CB -0.759 62.553 63.200 0.188 0.000 0.845 293 S HN 0.867 nan 8.310 nan 0.000 0.465 294 R N 1.083 121.691 120.500 0.180 0.000 2.280 294 R HA 0.230 4.586 4.340 0.026 0.000 0.195 294 R C 1.817 178.254 176.300 0.228 0.000 0.935 294 R CA 0.861 57.056 56.100 0.158 0.000 1.033 294 R CB -0.316 29.891 30.300 -0.156 0.000 0.964 294 R HN 0.541 nan 8.270 nan 0.000 0.489 295 V N -3.256 116.766 119.914 0.179 0.000 3.455 295 V HA 0.278 4.413 4.120 0.026 0.000 0.250 295 V C 0.537 176.626 176.094 -0.008 0.000 1.230 295 V CA -0.033 62.338 62.300 0.119 0.000 1.105 295 V CB 0.145 31.990 31.823 0.035 0.000 0.850 295 V HN 0.150 nan 8.190 nan 0.000 0.461 296 N N 0.681 119.384 118.700 0.005 0.000 2.389 296 N HA 0.226 4.982 4.740 0.026 0.000 0.260 296 N C 0.962 176.411 175.510 -0.102 0.000 1.191 296 N CA 0.198 53.190 53.050 -0.097 0.000 0.885 296 N CB 0.292 38.770 38.487 -0.015 0.000 1.162 296 N HN 0.833 nan 8.380 nan 0.000 0.512 297 Y N 0.089 120.411 120.300 0.037 0.000 2.421 297 Y HA 0.108 4.673 4.550 0.026 0.000 0.292 297 Y C 1.381 177.296 175.900 0.024 0.000 1.136 297 Y CA 0.591 58.715 58.100 0.039 0.000 1.255 297 Y CB -0.364 38.127 38.460 0.052 0.000 0.991 297 Y HN -0.003 nan 8.280 nan 0.000 0.552 298 E N 0.158 120.216 120.200 -0.236 0.000 2.502 298 E HA -0.058 4.307 4.350 0.026 0.000 0.194 298 E C -0.195 176.371 176.600 -0.057 0.000 1.062 298 E CA 0.363 56.709 56.400 -0.088 0.000 0.867 298 E CB 0.130 29.746 29.700 -0.140 0.000 0.888 298 E HN 0.307 nan 8.360 nan 0.000 0.510 299 D N 0.167 120.537 120.400 -0.050 0.000 2.375 299 D HA 0.091 4.747 4.640 0.026 0.000 0.259 299 D C -1.971 174.310 176.300 -0.031 0.000 1.235 299 D CA -2.335 51.655 54.000 -0.017 0.000 0.924 299 D CB 1.306 42.123 40.800 0.027 0.000 1.143 299 D HN -0.174 nan 8.370 nan 0.000 0.529 300 P HA -0.096 nan 4.420 nan 0.000 0.221 300 P C 1.608 178.855 177.300 -0.088 0.000 1.150 300 P CA 0.304 63.332 63.100 -0.121 0.000 0.800 300 P CB 0.696 32.217 31.700 -0.299 0.000 0.787 301 V N 0.959 120.755 119.914 -0.195 0.000 2.295 301 V HA -0.218 3.918 4.120 0.026 0.000 0.246 301 V C 2.894 178.935 176.094 -0.087 0.000 1.049 301 V CA 2.073 64.274 62.300 -0.164 0.000 1.024 301 V CB -1.139 30.278 31.823 -0.678 0.000 0.648 301 V HN 0.064 nan 8.190 nan 0.000 0.447 302 R N 0.663 121.136 120.500 -0.045 0.000 2.091 302 R HA -0.129 4.227 4.340 0.026 0.000 0.238 302 R C 1.995 178.320 176.300 0.042 0.000 1.136 302 R CA 2.036 58.154 56.100 0.030 0.000 0.959 302 R CB -1.217 29.124 30.300 0.069 0.000 0.856 302 R HN 0.345 nan 8.270 nan 0.000 0.437 303 V N 0.221 120.167 119.914 0.053 0.000 2.261 303 V HA -0.248 3.888 4.120 0.026 0.000 0.246 303 V C 2.242 178.392 176.094 0.092 0.000 1.047 303 V CA 2.281 64.628 62.300 0.080 0.000 1.015 303 V CB -0.730 31.153 31.823 0.100 0.000 0.642 303 V HN 0.389 nan 8.190 nan 0.000 0.446 304 S N 0.145 115.915 115.700 0.118 0.000 2.370 304 S HA -0.109 4.377 4.470 0.026 0.000 0.226 304 S C 1.846 176.493 174.600 0.079 0.000 1.033 304 S CA 1.551 59.823 58.200 0.119 0.000 1.011 304 S CB -0.349 62.963 63.200 0.186 0.000 0.852 304 S HN 0.479 nan 8.310 nan 0.000 0.457 305 L N 1.020 122.282 121.223 0.065 0.000 2.341 305 L HA -0.013 4.343 4.340 0.026 0.000 0.214 305 L C 1.814 178.719 176.870 0.058 0.000 1.115 305 L CA 0.663 55.538 54.840 0.059 0.000 0.820 305 L CB -0.570 41.517 42.059 0.047 0.000 0.944 305 L HN 0.169 nan 8.230 nan 0.000 0.452 306 D N 0.183 120.611 120.400 0.046 0.000 2.144 306 D HA -0.133 4.523 4.640 0.026 0.000 0.199 306 D C 2.339 178.658 176.300 0.032 0.000 0.984 306 D CA 1.033 55.047 54.000 0.023 0.000 0.834 306 D CB 0.013 40.826 40.800 0.021 0.000 0.955 306 D HN 0.087 nan 8.370 nan 0.000 0.465 307 V N 0.700 120.648 119.914 0.057 0.000 2.343 307 V HA -0.202 3.933 4.120 0.026 0.000 0.247 307 V C 2.685 178.815 176.094 0.060 0.000 1.051 307 V CA 0.941 63.278 62.300 0.063 0.000 1.036 307 V CB -0.483 31.386 31.823 0.076 0.000 0.654 307 V HN 0.054 nan 8.190 nan 0.000 0.451 308 V N 0.472 120.424 119.914 0.062 0.000 2.287 308 V HA -0.309 3.827 4.120 0.026 0.000 0.248 308 V C 2.735 178.901 176.094 0.120 0.000 1.053 308 V CA 2.199 64.544 62.300 0.075 0.000 1.027 308 V CB -1.214 30.655 31.823 0.077 0.000 0.646 308 V HN 0.571 nan 8.190 nan 0.000 0.447 309 A N -0.164 122.729 122.820 0.122 0.000 1.877 309 A HA -0.244 4.091 4.320 0.026 0.000 0.216 309 A C 2.409 180.070 177.584 0.128 0.000 1.186 309 A CA 2.605 54.727 52.037 0.142 0.000 0.620 309 A CB -1.142 17.866 19.000 0.013 0.000 0.822 309 A HN 0.517 nan 8.150 nan 0.000 0.443 310 T N -0.196 114.389 114.554 0.051 0.000 2.635 310 T HA -0.134 4.231 4.350 0.026 0.000 0.267 310 T C 1.918 176.626 174.700 0.013 0.000 1.040 310 T CA 1.822 63.956 62.100 0.057 0.000 1.156 310 T CB -0.761 68.125 68.868 0.029 0.000 0.863 310 T HN 0.598 nan 8.240 nan 0.000 0.430 311 G N 0.606 109.406 108.800 -0.000 0.000 2.408 311 G HA2 0.133 4.109 3.960 0.026 0.000 0.215 311 G HA3 0.133 4.109 3.960 0.026 0.000 0.215 311 G C 1.840 176.782 174.900 0.070 0.000 1.156 311 G CA 0.748 45.807 45.100 -0.068 0.000 0.793 311 G HN 0.587 nan 8.290 nan 0.000 0.535 312 A N 0.630 123.537 122.820 0.145 0.000 1.902 312 A HA 0.006 4.341 4.320 0.026 0.000 0.217 312 A C 2.297 179.987 177.584 0.178 0.000 1.181 312 A CA 1.987 54.141 52.037 0.195 0.000 0.623 312 A CB -0.391 18.765 19.000 0.261 0.000 0.818 312 A HN 0.339 nan 8.150 nan 0.000 0.443 313 M N -0.591 119.085 119.600 0.126 0.000 2.059 313 M HA -0.106 4.390 4.480 0.026 0.000 0.259 313 M C 2.149 178.412 176.300 -0.062 0.000 1.072 313 M CA 2.062 57.354 55.300 -0.013 0.000 1.117 313 M CB -0.888 31.536 32.600 -0.294 0.000 1.320 313 M HN 0.395 nan 8.290 nan 0.000 0.408 314 L N 0.026 121.176 121.223 -0.122 0.000 2.017 314 L HA -0.200 4.156 4.340 0.026 0.000 0.208 314 L C 2.066 178.861 176.870 -0.126 0.000 1.073 314 L CA 1.974 56.677 54.840 -0.229 0.000 0.745 314 L CB -1.166 40.666 42.059 -0.378 0.000 0.894 314 L HN 0.374 nan 8.230 nan 0.000 0.432 315 Y N -0.961 119.347 120.300 0.013 0.000 2.286 315 Y HA -0.137 4.429 4.550 0.026 0.000 0.293 315 Y C 2.216 178.223 175.900 0.178 0.000 1.124 315 Y CA 0.640 58.808 58.100 0.115 0.000 1.178 315 Y CB -0.035 38.497 38.460 0.120 0.000 1.010 315 Y HN 0.248 nan 8.280 nan 0.000 0.536 316 D N -0.742 119.820 120.400 0.271 0.000 2.201 316 D HA -0.077 4.579 4.640 0.026 0.000 0.209 316 D C 1.902 178.340 176.300 0.230 0.000 0.961 316 D CA 0.930 55.075 54.000 0.243 0.000 0.861 316 D CB -0.132 40.788 40.800 0.201 0.000 0.997 316 D HN 0.390 nan 8.370 nan 0.000 0.486 317 Q N -0.017 119.850 119.800 0.111 0.000 2.061 317 Q HA 0.096 4.452 4.340 0.026 0.000 0.195 317 Q C 2.316 178.184 176.000 -0.220 0.000 0.967 317 Q CA 0.695 56.508 55.803 0.017 0.000 0.829 317 Q CB 0.381 29.123 28.738 0.006 0.000 0.900 317 Q HN 0.254 nan 8.270 nan 0.000 0.450 318 I N -0.356 120.005 120.570 -0.349 0.000 2.339 318 I HA -0.168 4.018 4.170 0.026 0.000 0.245 318 I C 2.175 178.202 176.117 -0.150 0.000 1.096 318 I CA 0.768 61.713 61.300 -0.592 0.000 1.408 318 I CB -0.271 37.397 38.000 -0.552 0.000 1.092 318 I HN 0.411 nan 8.210 nan 0.000 0.423 319 W N 1.841 123.002 121.300 -0.232 0.000 2.484 319 W HA -0.109 4.567 4.660 0.026 0.000 0.320 319 W C 2.160 178.684 176.519 0.009 0.000 1.159 319 W CA 0.935 58.185 57.345 -0.160 0.000 1.352 319 W CB -0.323 29.020 29.460 -0.196 0.000 1.185 319 W HN -0.036 nan 8.180 nan 0.000 0.470 320 L N 1.070 122.229 121.223 -0.106 0.000 2.093 320 L HA -0.076 4.280 4.340 0.026 0.000 0.208 320 L C 2.638 179.543 176.870 0.058 0.000 1.085 320 L CA 1.516 56.283 54.840 -0.121 0.000 0.755 320 L CB -1.318 40.810 42.059 0.116 0.000 0.904 320 L HN 0.183 nan 8.230 nan 0.000 0.435 321 G N -2.253 106.581 108.800 0.057 0.000 2.920 321 G HA2 -0.061 3.914 3.960 0.026 0.000 0.208 321 G HA3 -0.061 3.914 3.960 0.026 0.000 0.208 321 G C 1.426 176.181 174.900 -0.241 0.000 1.159 321 G CA 0.886 45.796 45.100 -0.316 0.000 0.784 321 G HN 0.336 nan 8.290 nan 0.000 0.535 322 S N -2.029 113.582 115.700 -0.148 0.000 3.984 322 S HA 0.112 4.598 4.470 0.026 0.000 0.221 322 S C 1.627 176.176 174.600 -0.085 0.000 1.149 322 S CA -0.134 58.019 58.200 -0.078 0.000 0.950 322 S CB -0.525 62.649 63.200 -0.044 0.000 1.216 322 S HN 0.145 nan 8.310 nan 0.000 0.547 323 Y N 1.683 121.856 120.300 -0.212 0.000 2.151 323 Y HA 0.010 4.576 4.550 0.026 0.000 0.284 323 Y C 2.216 177.909 175.900 -0.345 0.000 1.166 323 Y CA 1.627 59.598 58.100 -0.215 0.000 1.163 323 Y CB -0.017 38.337 38.460 -0.178 0.000 0.974 323 Y HN 0.290 nan 8.280 nan 0.000 0.511 324 M N -1.448 117.946 119.600 -0.344 0.000 2.371 324 M HA 0.148 4.644 4.480 0.026 0.000 0.246 324 M C 0.930 177.128 176.300 -0.169 0.000 1.103 324 M CA 0.553 55.643 55.300 -0.350 0.000 1.010 324 M CB -0.480 31.772 32.600 -0.580 0.000 1.457 324 M HN 0.359 nan 8.290 nan 0.000 0.486 325 S N -1.336 114.282 115.700 -0.137 0.000 5.444 325 S HA 0.704 5.190 4.470 0.026 0.000 0.141 325 S C 0.602 175.137 174.600 -0.109 0.000 1.258 325 S CA 0.249 58.389 58.200 -0.100 0.000 1.126 325 S CB 0.870 64.021 63.200 -0.082 0.000 2.053 325 S HN 0.484 nan 8.310 nan 0.000 0.692 326 G N -0.276 108.428 108.800 -0.161 0.000 2.381 326 G HA2 0.495 4.471 3.960 0.026 0.000 0.672 326 G HA3 0.495 4.471 3.960 0.026 0.000 0.672 326 G C 0.469 175.311 174.900 -0.096 0.000 1.324 326 G CA 0.302 45.348 45.100 -0.091 0.000 0.975 326 G HN 2.483 nan 8.290 nan 0.000 0.593 327 G N -2.028 106.750 108.800 -0.037 0.000 2.482 327 G HA2 0.132 4.107 3.960 0.026 0.000 0.214 327 G HA3 0.132 4.107 3.960 0.026 0.000 0.214 327 G C 1.161 176.067 174.900 0.009 0.000 1.271 327 G CA 0.917 46.000 45.100 -0.028 0.000 0.944 327 G HN 1.976 nan 8.290 nan 0.000 0.568 328 V N 1.924 121.850 119.914 0.021 0.000 2.278 328 V HA 0.199 4.334 4.120 0.026 0.000 0.251 328 V C 2.757 178.928 176.094 0.128 0.000 1.062 328 V CA 3.683 66.044 62.300 0.101 0.000 1.038 328 V CB -1.614 30.259 31.823 0.084 0.000 0.646 328 V HN 2.828 nan 8.190 nan 0.000 0.447 329 G N -0.640 108.101 108.800 -0.099 0.000 2.553 329 G HA2 -0.244 3.732 3.960 0.026 0.000 0.242 329 G HA3 -0.244 3.732 3.960 0.026 0.000 0.242 329 G C -0.346 174.426 174.900 -0.213 0.000 1.277 329 G CA 0.121 44.964 45.100 -0.429 0.000 0.910 329 G HN 0.318 nan 8.290 nan 0.000 0.576 330 F N 1.522 121.510 119.950 0.064 0.000 2.879 330 F HA 0.405 4.948 4.527 0.027 0.000 0.354 330 F C 2.043 177.867 175.800 0.040 0.000 1.291 330 F CA 0.025 58.096 58.000 0.119 0.000 1.238 330 F CB 0.038 39.164 39.000 0.209 0.000 1.005 330 F HN 0.416 nan 8.300 nan 0.000 0.508 331 T N -0.610 113.989 114.554 0.076 0.000 2.622 331 T HA -0.252 4.114 4.350 0.026 0.000 0.266 331 T C 1.887 176.563 174.700 -0.040 0.000 1.047 331 T CA 1.895 63.990 62.100 -0.008 0.000 1.159 331 T CB -0.080 68.768 68.868 -0.033 0.000 0.863 331 T HN 0.383 nan 8.240 nan 0.000 0.422 332 Q N -0.695 119.056 119.800 -0.083 0.000 2.311 332 Q HA 0.016 4.371 4.340 0.026 0.000 0.203 332 Q C 1.927 177.820 176.000 -0.179 0.000 0.954 332 Q CA 0.618 56.295 55.803 -0.209 0.000 0.885 332 Q CB -0.176 28.456 28.738 -0.177 0.000 0.963 332 Q HN 0.544 nan 8.270 nan 0.000 0.471 333 Y N 0.353 120.603 120.300 -0.083 0.000 2.256 333 Y HA -0.244 4.322 4.550 0.026 0.000 0.288 333 Y C 2.234 178.093 175.900 -0.069 0.000 1.155 333 Y CA 1.164 59.213 58.100 -0.085 0.000 1.203 333 Y CB -0.416 38.004 38.460 -0.067 0.000 0.980 333 Y HN 0.167 nan 8.280 nan 0.000 0.530 334 A N -0.835 122.045 122.820 0.100 0.000 1.924 334 A HA -0.065 4.271 4.320 0.026 0.000 0.211 334 A C 2.303 179.764 177.584 -0.205 0.000 1.198 334 A CA 1.388 53.466 52.037 0.068 0.000 0.657 334 A CB -1.147 17.965 19.000 0.187 0.000 0.852 334 A HN 0.434 nan 8.150 nan 0.000 0.454 335 T N -1.477 112.778 114.554 -0.498 0.000 2.803 335 T HA -0.062 4.304 4.350 0.026 0.000 0.269 335 T C 1.876 176.169 174.700 -0.678 0.000 1.052 335 T CA 1.647 63.118 62.100 -1.049 0.000 1.136 335 T CB -0.649 67.679 68.868 -0.900 0.000 0.864 335 T HN 0.594 nan 8.240 nan 0.000 0.467 336 A N 1.870 124.476 122.820 -0.357 0.000 1.986 336 A HA 0.199 4.535 4.320 0.026 0.000 0.220 336 A C 2.640 180.143 177.584 -0.134 0.000 1.171 336 A CA 1.881 53.803 52.037 -0.192 0.000 0.640 336 A CB -1.199 17.734 19.000 -0.112 0.000 0.811 336 A HN 0.871 nan 8.150 nan 0.000 0.451 337 A N -1.824 120.934 122.820 -0.104 0.000 2.251 337 A HA 0.349 4.685 4.320 0.026 0.000 0.209 337 A C 1.105 178.762 177.584 0.121 0.000 1.187 337 A CA 0.914 52.966 52.037 0.026 0.000 0.823 337 A CB -0.308 18.754 19.000 0.104 0.000 0.846 337 A HN 1.147 nan 8.150 nan 0.000 0.486 338 Y N -1.792 118.529 120.300 0.037 0.000 2.809 338 Y HA 0.423 4.989 4.550 0.026 0.000 0.251 338 Y C -0.002 175.926 175.900 0.046 0.000 1.136 338 Y CA -0.486 57.651 58.100 0.062 0.000 1.185 338 Y CB -0.668 37.873 38.460 0.135 0.000 1.260 338 Y HN 0.077 nan 8.280 nan 0.000 0.576 339 T N -3.461 111.065 114.554 -0.047 0.000 2.906 339 T HA 0.503 4.869 4.350 0.026 0.000 0.295 339 T C -0.337 174.384 174.700 0.035 0.000 1.075 339 T CA -0.185 61.915 62.100 -0.000 0.000 1.005 339 T CB 1.948 70.780 68.868 -0.059 0.000 1.136 339 T HN 0.072 nan 8.240 nan 0.000 0.498 340 D N 0.614 121.048 120.400 0.056 0.000 3.046 340 D HA -0.174 4.481 4.640 0.026 0.000 0.210 340 D C 0.358 176.717 176.300 0.097 0.000 1.124 340 D CA 1.396 55.445 54.000 0.080 0.000 0.986 340 D CB -1.451 39.414 40.800 0.109 0.000 1.118 340 D HN 0.833 nan 8.370 nan 0.000 0.416 341 N N -1.290 117.455 118.700 0.076 0.000 2.714 341 N HA -0.240 4.516 4.740 0.026 0.000 0.250 341 N C 1.090 176.663 175.510 0.104 0.000 1.117 341 N CA 1.278 54.387 53.050 0.098 0.000 0.719 341 N CB -1.439 37.111 38.487 0.104 0.000 1.081 341 N HN 0.490 nan 8.380 nan 0.000 0.557 342 I N -0.215 120.352 120.570 -0.004 0.000 2.296 342 I HA -0.161 4.024 4.170 0.026 0.000 0.242 342 I C 2.372 178.205 176.117 -0.474 0.000 1.087 342 I CA 0.546 61.708 61.300 -0.230 0.000 1.393 342 I CB -0.132 37.648 38.000 -0.365 0.000 1.093 342 I HN 0.092 nan 8.210 nan 0.000 0.421 343 L N 1.389 122.438 121.223 -0.289 0.000 2.079 343 L HA -0.251 4.104 4.340 0.026 0.000 0.210 343 L C 1.668 178.532 176.870 -0.011 0.000 1.081 343 L CA 2.088 56.824 54.840 -0.174 0.000 0.752 343 L CB -0.841 41.198 42.059 -0.033 0.000 0.896 343 L HN 0.213 nan 8.230 nan 0.000 0.433 344 D N -0.693 119.740 120.400 0.055 0.000 2.097 344 D HA -0.233 4.422 4.640 0.026 0.000 0.195 344 D C 1.950 178.447 176.300 0.328 0.000 0.989 344 D CA 1.562 55.665 54.000 0.171 0.000 0.827 344 D CB -0.363 40.579 40.800 0.236 0.000 0.966 344 D HN 0.502 nan 8.370 nan 0.000 0.456 345 D N -0.237 120.344 120.400 0.301 0.000 2.123 345 D HA -0.158 4.497 4.640 0.026 0.000 0.196 345 D C 1.945 178.614 176.300 0.615 0.000 0.992 345 D CA 0.852 55.115 54.000 0.438 0.000 0.833 345 D CB -0.127 40.952 40.800 0.466 0.000 0.954 345 D HN 0.295 nan 8.370 nan 0.000 0.455 346 F N 0.567 120.735 119.950 0.363 0.000 2.146 346 F HA -0.120 4.424 4.527 0.029 0.000 0.298 346 F C 2.735 178.694 175.800 0.264 0.000 1.096 346 F CA 0.823 59.033 58.000 0.351 0.000 1.275 346 F CB -0.270 38.888 39.000 0.263 0.000 1.008 346 F HN -0.037 nan 8.300 nan 0.000 0.480 347 T N -1.016 113.760 114.554 0.370 0.000 2.896 347 T HA -0.155 4.210 4.350 0.026 0.000 0.263 347 T C 1.476 176.288 174.700 0.186 0.000 1.050 347 T CA 0.961 63.197 62.100 0.227 0.000 1.140 347 T CB -0.548 68.385 68.868 0.109 0.000 0.877 347 T HN 0.228 nan 8.240 nan 0.000 0.457 348 Y N 0.338 120.774 120.300 0.226 0.000 2.224 348 Y HA -0.066 4.498 4.550 0.025 0.000 0.289 348 Y C 2.114 178.080 175.900 0.111 0.000 1.146 348 Y CA 0.918 59.106 58.100 0.147 0.000 1.182 348 Y CB -0.410 38.119 38.460 0.115 0.000 0.983 348 Y HN 0.205 nan 8.280 nan 0.000 0.524 349 F N 0.392 120.416 119.950 0.124 0.000 2.102 349 F HA -0.136 4.404 4.527 0.022 0.000 0.298 349 F C 2.313 178.100 175.800 -0.022 0.000 1.105 349 F CA 1.774 59.704 58.000 -0.116 0.000 1.239 349 F CB -0.843 37.742 39.000 -0.692 0.000 0.991 349 F HN -0.043 nan 8.300 nan 0.000 0.474 350 G N 0.656 109.471 108.800 0.025 0.000 2.440 350 G HA2 -0.315 3.661 3.960 0.026 0.000 0.218 350 G HA3 -0.315 3.661 3.960 0.026 0.000 0.218 350 G C 1.806 176.766 174.900 0.099 0.000 1.154 350 G CA 0.929 46.046 45.100 0.027 0.000 0.767 350 G HN 0.331 nan 8.290 nan 0.000 0.552 351 K N 0.892 121.397 120.400 0.175 0.000 2.097 351 K HA -0.079 4.256 4.320 0.026 0.000 0.206 351 K C 2.317 178.933 176.600 0.028 0.000 1.049 351 K CA 1.547 57.915 56.287 0.135 0.000 0.933 351 K CB -0.264 32.231 32.500 -0.008 0.000 0.717 351 K HN 0.440 nan 8.250 nan 0.000 0.442 352 E N -0.753 119.435 120.200 -0.019 0.000 2.106 352 E HA -0.199 4.166 4.350 0.026 0.000 0.192 352 E C 1.920 178.457 176.600 -0.104 0.000 0.984 352 E CA 1.192 57.554 56.400 -0.064 0.000 0.806 352 E CB -0.277 29.383 29.700 -0.067 0.000 0.750 352 E HN 0.332 nan 8.360 nan 0.000 0.458 353 Y N 1.165 121.260 120.300 -0.341 0.000 2.145 353 Y HA -0.268 4.290 4.550 0.015 0.000 0.286 353 Y C 2.132 177.977 175.900 -0.093 0.000 1.145 353 Y CA 1.321 59.245 58.100 -0.293 0.000 1.148 353 Y CB -0.334 37.861 38.460 -0.441 0.000 0.981 353 Y HN -0.180 nan 8.280 nan 0.000 0.507 354 V N 0.566 120.522 119.914 0.071 0.000 2.343 354 V HA -0.312 3.824 4.120 0.026 0.000 0.247 354 V C 2.329 178.447 176.094 0.041 0.000 1.051 354 V CA 2.293 64.668 62.300 0.124 0.000 1.036 354 V CB -0.734 31.226 31.823 0.229 0.000 0.654 354 V HN 0.466 nan 8.190 nan 0.000 0.451 355 E N -0.011 120.186 120.200 -0.005 0.000 2.058 355 E HA -0.261 4.105 4.350 0.026 0.000 0.194 355 E C 1.857 178.418 176.600 -0.065 0.000 0.997 355 E CA 1.721 58.105 56.400 -0.026 0.000 0.801 355 E CB -0.063 29.615 29.700 -0.038 0.000 0.746 355 E HN 0.611 nan 8.360 nan 0.000 0.450 356 D N -0.170 120.159 120.400 -0.118 0.000 2.123 356 D HA -0.130 4.525 4.640 0.026 0.000 0.200 356 D C 1.778 177.949 176.300 -0.216 0.000 0.976 356 D CA 1.018 54.929 54.000 -0.148 0.000 0.831 356 D CB -0.109 40.598 40.800 -0.154 0.000 0.974 356 D HN 0.132 nan 8.370 nan 0.000 0.469 357 K N -0.987 119.202 120.400 -0.351 0.000 2.067 357 K HA -0.062 4.274 4.320 0.026 0.000 0.203 357 K C 1.442 177.764 176.600 -0.463 0.000 1.048 357 K CA 0.908 56.882 56.287 -0.522 0.000 0.954 357 K CB 0.129 32.089 32.500 -0.899 0.000 0.737 357 K HN 0.146 nan 8.250 nan 0.000 0.444 358 Y N -0.909 119.305 120.300 -0.143 0.000 2.607 358 Y HA 0.305 4.875 4.550 0.033 0.000 0.276 358 Y C 0.499 176.365 175.900 -0.057 0.000 1.117 358 Y CA 0.184 58.236 58.100 -0.080 0.000 1.273 358 Y CB 1.425 39.852 38.460 -0.054 0.000 1.282 358 Y HN 0.225 nan 8.280 nan 0.000 0.514 359 G N 1.332 110.194 108.800 0.104 0.000 3.055 359 G HA2 -0.176 3.799 3.960 0.026 0.000 0.686 359 G HA3 -0.176 3.799 3.960 0.026 0.000 0.686 359 G C -0.814 174.125 174.900 0.065 0.000 1.087 359 G CA -0.925 44.209 45.100 0.055 0.000 0.779 359 G HN 0.159 nan 8.290 nan 0.000 0.599 360 L N 1.459 122.699 121.223 0.028 0.000 2.525 360 L HA 0.194 4.549 4.340 0.026 0.000 0.278 360 L C 1.943 178.824 176.870 0.019 0.000 1.218 360 L CA 0.472 55.326 54.840 0.023 0.000 0.878 360 L CB 0.415 42.461 42.059 -0.023 0.000 1.127 360 L HN 1.303 nan 8.230 nan 0.000 0.492 361 C N 1.214 120.525 119.300 0.018 0.000 4.326 361 C HA -0.126 4.350 4.460 0.026 0.000 0.284 361 C C 1.440 176.420 174.990 -0.017 0.000 1.419 361 C CA 0.471 59.485 59.018 -0.006 0.000 1.920 361 C CB -2.157 25.580 27.740 -0.005 0.000 1.306 361 C HN 0.887 nan 8.230 nan 0.000 0.786 362 E N -0.364 119.830 120.200 -0.009 0.000 2.526 362 E HA 0.382 4.748 4.350 0.026 0.000 0.208 362 E C 0.967 177.557 176.600 -0.016 0.000 0.997 362 E CA 0.754 57.159 56.400 0.008 0.000 0.961 362 E CB 0.435 30.165 29.700 0.049 0.000 1.030 362 E HN 0.805 nan 8.360 nan 0.000 0.483 363 A N 2.821 125.547 122.820 -0.158 0.000 2.371 363 A HA 0.415 4.750 4.320 0.026 0.000 0.257 363 A C -2.281 175.188 177.584 -0.192 0.000 1.089 363 A CA -1.158 50.657 52.037 -0.369 0.000 0.794 363 A CB -0.186 18.219 19.000 -0.991 0.000 1.029 363 A HN -0.161 nan 8.150 nan 0.000 0.488 364 P HA -0.002 nan 4.420 nan 0.000 0.264 364 P C -0.413 176.834 177.300 -0.087 0.000 1.183 364 P CA 0.201 63.260 63.100 -0.068 0.000 0.763 364 P CB 0.218 31.904 31.700 -0.023 0.000 0.807 365 N N 3.329 121.993 118.700 -0.059 0.000 2.895 365 N HA 0.060 4.815 4.740 0.026 0.000 0.277 365 N C -0.610 174.875 175.510 -0.042 0.000 1.185 365 N CA -0.156 52.866 53.050 -0.048 0.000 1.106 365 N CB -0.962 37.505 38.487 -0.032 0.000 1.422 365 N HN 0.386 nan 8.380 nan 0.000 0.521 366 N N 0.908 119.584 118.700 -0.039 0.000 3.243 366 N HA 0.158 4.914 4.740 0.026 0.000 0.280 366 N C 0.269 175.771 175.510 -0.013 0.000 1.545 366 N CA -0.739 52.284 53.050 -0.045 0.000 0.854 366 N CB 0.145 38.605 38.487 -0.044 0.000 1.612 366 N HN -0.041 nan 8.380 nan 0.000 0.577 367 M N 0.257 119.846 119.600 -0.018 0.000 2.213 367 M HA 0.030 4.525 4.480 0.026 0.000 0.263 367 M C 0.368 176.694 176.300 0.042 0.000 1.062 367 M CA 1.626 56.943 55.300 0.027 0.000 1.105 367 M CB -0.876 31.734 32.600 0.017 0.000 1.385 367 M HN 0.572 nan 8.290 nan 0.000 0.417 368 D N -0.728 119.692 120.400 0.034 0.000 2.104 368 D HA -0.159 4.497 4.640 0.026 0.000 0.194 368 D C 1.844 178.190 176.300 0.076 0.000 0.994 368 D CA 2.091 56.125 54.000 0.057 0.000 0.830 368 D CB -0.573 40.262 40.800 0.058 0.000 0.959 368 D HN 0.363 nan 8.370 nan 0.000 0.452 369 T N 0.629 115.207 114.554 0.041 0.000 2.746 369 T HA -0.096 4.269 4.350 0.026 0.000 0.267 369 T C 2.274 177.000 174.700 0.044 0.000 1.039 369 T CA 0.817 62.926 62.100 0.016 0.000 1.142 369 T CB -0.381 68.413 68.868 -0.124 0.000 0.866 369 T HN -0.035 nan 8.240 nan 0.000 0.444 370 V N 1.707 121.648 119.914 0.045 0.000 2.252 370 V HA -0.187 3.949 4.120 0.026 0.000 0.249 370 V C 2.508 178.637 176.094 0.059 0.000 1.056 370 V CA 1.713 64.049 62.300 0.059 0.000 1.022 370 V CB -0.763 31.117 31.823 0.095 0.000 0.641 370 V HN 0.439 nan 8.190 nan 0.000 0.445 371 L N 0.006 121.270 121.223 0.069 0.000 2.046 371 L HA -0.182 4.173 4.340 0.026 0.000 0.208 371 L C 2.407 179.314 176.870 0.062 0.000 1.077 371 L CA 1.902 56.779 54.840 0.060 0.000 0.747 371 L CB -0.716 41.386 42.059 0.070 0.000 0.896 371 L HN 0.438 nan 8.230 nan 0.000 0.432 372 D N 0.161 120.627 120.400 0.110 0.000 2.081 372 D HA -0.157 4.499 4.640 0.026 0.000 0.194 372 D C 2.089 178.474 176.300 0.142 0.000 0.986 372 D CA 1.701 55.800 54.000 0.165 0.000 0.837 372 D CB -0.116 40.851 40.800 0.278 0.000 0.985 372 D HN -0.003 nan 8.370 nan 0.000 0.448 373 V N 1.019 121.043 119.914 0.183 0.000 2.295 373 V HA -0.156 3.980 4.120 0.026 0.000 0.246 373 V C 2.679 178.775 176.094 0.003 0.000 1.049 373 V CA 1.952 64.343 62.300 0.151 0.000 1.024 373 V CB -1.116 30.817 31.823 0.185 0.000 0.648 373 V HN 0.382 nan 8.190 nan 0.000 0.447 374 A N -0.154 122.657 122.820 -0.016 0.000 1.902 374 A HA -0.214 4.122 4.320 0.026 0.000 0.217 374 A C 2.401 179.881 177.584 -0.173 0.000 1.181 374 A CA 2.488 54.483 52.037 -0.071 0.000 0.623 374 A CB -0.982 17.986 19.000 -0.052 0.000 0.818 374 A HN 0.509 nan 8.150 nan 0.000 0.443 375 T N -0.439 113.993 114.554 -0.202 0.000 2.708 375 T HA -0.144 4.221 4.350 0.026 0.000 0.266 375 T C 1.916 176.311 174.700 -0.509 0.000 1.037 375 T CA 1.742 63.574 62.100 -0.447 0.000 1.146 375 T CB -0.253 68.432 68.868 -0.305 0.000 0.865 375 T HN 0.642 nan 8.240 nan 0.000 0.435 376 E N 0.866 120.917 120.200 -0.248 0.000 2.058 376 E HA -0.109 4.257 4.350 0.026 0.000 0.194 376 E C 2.070 178.630 176.600 -0.067 0.000 0.997 376 E CA 1.074 57.370 56.400 -0.173 0.000 0.801 376 E CB -0.535 28.910 29.700 -0.426 0.000 0.746 376 E HN 0.272 nan 8.360 nan 0.000 0.450 377 V N 0.160 120.037 119.914 -0.061 0.000 2.548 377 V HA -0.204 3.932 4.120 0.026 0.000 0.249 377 V C 2.266 178.338 176.094 -0.036 0.000 1.055 377 V CA 1.990 64.335 62.300 0.074 0.000 1.065 377 V CB -0.726 31.151 31.823 0.090 0.000 0.681 377 V HN 0.352 nan 8.190 nan 0.000 0.462 378 T N 0.256 114.712 114.554 -0.164 0.000 2.684 378 T HA -0.183 4.182 4.350 0.026 0.000 0.267 378 T C 1.689 176.306 174.700 -0.137 0.000 1.036 378 T CA 1.855 63.828 62.100 -0.211 0.000 1.148 378 T CB -0.429 68.245 68.868 -0.323 0.000 0.863 378 T HN 0.449 nan 8.240 nan 0.000 0.436 379 F N -0.333 119.543 119.950 -0.123 0.000 2.171 379 F HA -0.081 4.457 4.527 0.017 0.000 0.300 379 F C 2.349 178.020 175.800 -0.215 0.000 1.090 379 F CA 0.766 58.675 58.000 -0.152 0.000 1.293 379 F CB -0.401 38.543 39.000 -0.093 0.000 1.013 379 F HN 0.137 nan 8.300 nan 0.000 0.486 380 Y N 1.205 121.392 120.300 -0.189 0.000 2.097 380 Y HA -0.223 4.342 4.550 0.024 0.000 0.282 380 Y C 2.456 178.008 175.900 -0.581 0.000 1.152 380 Y CA 1.646 59.459 58.100 -0.479 0.000 1.136 380 Y CB -0.996 36.898 38.460 -0.943 0.000 0.975 380 Y HN -0.020 nan 8.280 nan 0.000 0.498 381 G N 0.263 108.679 108.800 -0.639 0.000 2.446 381 G HA2 -0.250 3.725 3.960 0.026 0.000 0.217 381 G HA3 -0.250 3.725 3.960 0.026 0.000 0.217 381 G C 1.661 176.101 174.900 -0.767 0.000 1.168 381 G CA 1.295 45.600 45.100 -1.325 0.000 0.771 381 G HN 0.464 nan 8.290 nan 0.000 0.551 382 L N 0.010 121.029 121.223 -0.340 0.000 2.141 382 L HA -0.017 4.339 4.340 0.026 0.000 0.209 382 L C 2.816 179.642 176.870 -0.073 0.000 1.094 382 L CA 0.948 55.733 54.840 -0.092 0.000 0.763 382 L CB -0.370 41.566 42.059 -0.206 0.000 0.908 382 L HN 0.273 nan 8.230 nan 0.000 0.437 383 E N -0.318 119.754 120.200 -0.213 0.000 2.153 383 E HA -0.213 4.153 4.350 0.026 0.000 0.194 383 E C 2.234 178.709 176.600 -0.210 0.000 0.988 383 E CA 0.755 57.036 56.400 -0.198 0.000 0.811 383 E CB 0.087 29.638 29.700 -0.249 0.000 0.746 383 E HN 0.473 nan 8.360 nan 0.000 0.466 384 Q N -0.308 119.281 119.800 -0.352 0.000 2.079 384 Q HA -0.152 4.204 4.340 0.026 0.000 0.200 384 Q C 1.885 177.861 176.000 -0.040 0.000 0.974 384 Q CA 1.350 57.061 55.803 -0.154 0.000 0.840 384 Q CB -0.639 27.966 28.738 -0.221 0.000 0.898 384 Q HN 0.541 nan 8.270 nan 0.000 0.430 385 Y N 1.301 121.603 120.300 0.002 0.000 2.224 385 Y HA -0.169 4.397 4.550 0.026 0.000 0.289 385 Y C 2.265 178.169 175.900 0.007 0.000 1.146 385 Y CA 1.039 59.154 58.100 0.026 0.000 1.182 385 Y CB 0.039 38.519 38.460 0.033 0.000 0.983 385 Y HN 0.246 nan 8.280 nan 0.000 0.524 386 E N -0.099 120.174 120.200 0.123 0.000 2.107 386 E HA -0.147 4.218 4.350 0.026 0.000 0.191 386 E C 1.841 178.415 176.600 -0.043 0.000 0.982 386 E CA 0.949 57.366 56.400 0.028 0.000 0.809 386 E CB -0.014 29.697 29.700 0.019 0.000 0.756 386 E HN 0.490 nan 8.360 nan 0.000 0.459 387 E N -0.107 120.030 120.200 -0.105 0.000 2.299 387 E HA -0.044 4.322 4.350 0.026 0.000 0.193 387 E C -0.201 176.137 176.600 -0.438 0.000 0.998 387 E CA 0.611 56.831 56.400 -0.299 0.000 0.851 387 E CB 0.319 29.757 29.700 -0.437 0.000 0.795 387 E HN 0.309 nan 8.360 nan 0.000 0.492 388 Y N -0.018 120.300 120.300 0.030 0.000 2.646 388 Y HA 0.247 4.812 4.550 0.025 0.000 0.334 388 Y C -1.839 174.089 175.900 0.046 0.000 1.004 388 Y CA -2.443 55.690 58.100 0.056 0.000 1.301 388 Y CB 1.584 40.108 38.460 0.107 0.000 1.093 388 Y HN -0.078 nan 8.280 nan 0.000 0.530 389 P HA -0.221 nan 4.420 nan 0.000 0.218 389 P C 1.437 178.777 177.300 0.067 0.000 1.148 389 P CA 1.932 65.070 63.100 0.064 0.000 0.822 389 P CB 0.415 32.114 31.700 -0.002 0.000 0.784 390 A N -0.665 122.211 122.820 0.094 0.000 1.933 390 A HA -0.182 4.154 4.320 0.026 0.000 0.218 390 A C 2.120 179.851 177.584 0.246 0.000 1.175 390 A CA 1.396 53.502 52.037 0.115 0.000 0.628 390 A CB -1.618 17.532 19.000 0.250 0.000 0.814 390 A HN 0.165 nan 8.150 nan 0.000 0.444 391 L N -0.899 120.447 121.223 0.205 0.000 2.046 391 L HA -0.100 4.256 4.340 0.026 0.000 0.208 391 L C 2.230 179.266 176.870 0.276 0.000 1.077 391 L CA 1.839 56.761 54.840 0.137 0.000 0.747 391 L CB -0.492 41.510 42.059 -0.096 0.000 0.896 391 L HN 0.352 nan 8.230 nan 0.000 0.432 392 L N -0.294 121.101 121.223 0.287 0.000 2.083 392 L HA -0.201 4.154 4.340 0.026 0.000 0.209 392 L C 2.451 179.418 176.870 0.161 0.000 1.083 392 L CA 2.060 57.026 54.840 0.210 0.000 0.752 392 L CB -0.699 41.436 42.059 0.127 0.000 0.899 392 L HN 0.550 nan 8.230 nan 0.000 0.433 393 E N -1.278 119.024 120.200 0.170 0.000 2.216 393 E HA -0.226 4.139 4.350 0.026 0.000 0.192 393 E C 1.744 178.550 176.600 0.343 0.000 0.988 393 E CA 0.904 57.420 56.400 0.195 0.000 0.834 393 E CB -0.029 29.713 29.700 0.070 0.000 0.772 393 E HN 0.596 nan 8.360 nan 0.000 0.479 394 D N 0.733 121.345 120.400 0.352 0.000 2.077 394 D HA -0.149 4.507 4.640 0.026 0.000 0.196 394 D C 0.457 176.939 176.300 0.302 0.000 0.986 394 D CA 1.126 55.334 54.000 0.347 0.000 0.829 394 D CB 0.036 40.997 40.800 0.269 0.000 0.983 394 D HN 0.136 nan 8.370 nan 0.000 0.453 395 Q N 0.459 120.372 119.800 0.190 0.000 3.006 395 Q HA 0.147 4.502 4.340 0.026 0.000 0.260 395 Q C 0.246 176.202 176.000 -0.074 0.000 1.356 395 Q CA -0.403 55.406 55.803 0.010 0.000 1.070 395 Q CB -0.066 28.712 28.738 0.066 0.000 1.507 395 Q HN 0.473 nan 8.270 nan 0.000 0.568 396 F N -1.214 118.748 119.950 0.020 0.000 2.456 396 F HA 0.235 4.777 4.527 0.026 0.000 0.298 396 F C 0.979 176.754 175.800 -0.041 0.000 1.104 396 F CA -0.489 57.505 58.000 -0.011 0.000 1.435 396 F CB -0.050 38.958 39.000 0.014 0.000 1.078 396 F HN 0.116 nan 8.300 nan 0.000 0.546 397 G N 0.291 108.869 108.800 -0.370 0.000 2.348 397 G HA2 0.421 4.397 3.960 0.026 0.000 0.312 397 G HA3 0.421 4.397 3.960 0.026 0.000 0.312 397 G C 0.929 175.747 174.900 -0.137 0.000 1.126 397 G CA -0.268 44.729 45.100 -0.171 0.000 0.865 397 G HN 0.346 nan 8.290 nan 0.000 0.474 398 G N 1.530 110.282 108.800 -0.081 0.000 2.442 398 G HA2 -0.106 3.870 3.960 0.026 0.000 0.219 398 G HA3 -0.106 3.870 3.960 0.026 0.000 0.219 398 G C 1.317 176.054 174.900 -0.272 0.000 1.141 398 G CA 1.111 46.124 45.100 -0.145 0.000 0.763 398 G HN 0.677 nan 8.290 nan 0.000 0.554 402 A N 1.716 124.495 122.820 -0.069 0.000 1.902 402 A HA 0.029 4.365 4.320 0.026 0.000 0.217 402 A C 2.229 179.672 177.584 -0.235 0.000 1.181 402 A CA 2.075 53.991 52.037 -0.202 0.000 0.623 402 A CB -0.499 18.148 19.000 -0.589 0.000 0.818 402 A HN 0.369 nan 8.150 nan 0.000 0.443 403 A N -0.667 122.054 122.820 -0.165 0.000 1.898 403 A HA 0.033 4.368 4.320 0.026 0.000 0.216 403 A C 2.246 179.828 177.584 -0.004 0.000 1.181 403 A CA 1.755 53.745 52.037 -0.079 0.000 0.620 403 A CB -0.892 18.147 19.000 0.066 0.000 0.819 403 A HN 0.366 nan 8.150 nan 0.000 0.442 404 V N -0.427 119.524 119.914 0.063 0.000 2.307 404 V HA -0.213 3.923 4.120 0.026 0.000 0.245 404 V C 2.587 178.820 176.094 0.231 0.000 1.045 404 V CA 1.981 64.364 62.300 0.139 0.000 1.024 404 V CB -0.749 31.159 31.823 0.141 0.000 0.651 404 V HN 0.362 nan 8.190 nan 0.000 0.449 405 V N 0.332 120.402 119.914 0.261 0.000 2.343 405 V HA -0.244 3.892 4.120 0.026 0.000 0.247 405 V C 2.679 178.786 176.094 0.021 0.000 1.051 405 V CA 2.058 64.483 62.300 0.209 0.000 1.036 405 V CB -1.102 30.791 31.823 0.116 0.000 0.654 405 V HN 0.557 nan 8.190 nan 0.000 0.451 406 A N -0.157 122.549 122.820 -0.189 0.000 1.930 406 A HA -0.026 4.310 4.320 0.026 0.000 0.217 406 A C 2.403 179.961 177.584 -0.044 0.000 1.175 406 A CA 1.798 53.589 52.037 -0.410 0.000 0.627 406 A CB -0.660 17.567 19.000 -1.290 0.000 0.815 406 A HN 0.554 nan 8.150 nan 0.000 0.443 407 A N -0.029 122.875 122.820 0.140 0.000 1.933 407 A HA 0.169 4.504 4.320 0.026 0.000 0.218 407 A C 2.473 180.139 177.584 0.137 0.000 1.175 407 A CA 1.964 54.177 52.037 0.293 0.000 0.628 407 A CB -0.918 18.235 19.000 0.255 0.000 0.814 407 A HN 0.995 nan 8.150 nan 0.000 0.444 408 A N -0.136 122.771 122.820 0.144 0.000 1.902 408 A HA 0.174 4.509 4.320 0.026 0.000 0.217 408 A C 2.498 180.121 177.584 0.064 0.000 1.181 408 A CA 2.049 54.173 52.037 0.144 0.000 0.623 408 A CB -0.969 18.209 19.000 0.296 0.000 0.818 408 A HN 1.014 nan 8.150 nan 0.000 0.443 409 A N -0.569 122.276 122.820 0.043 0.000 1.898 409 A HA 0.167 4.502 4.320 0.026 0.000 0.216 409 A C 2.389 179.957 177.584 -0.025 0.000 1.181 409 A CA 1.893 53.926 52.037 -0.006 0.000 0.620 409 A CB -1.297 17.669 19.000 -0.057 0.000 0.819 409 A HN 0.673 nan 8.150 nan 0.000 0.442 410 G N -0.893 107.913 108.800 0.010 0.000 2.394 410 G HA2 -0.208 3.768 3.960 0.026 0.000 0.214 410 G HA3 -0.208 3.768 3.960 0.026 0.000 0.214 410 G C 1.598 176.411 174.900 -0.144 0.000 1.176 410 G CA 1.239 46.336 45.100 -0.006 0.000 0.786 410 G HN 0.510 nan 8.290 nan 0.000 0.533 411 C N 0.965 120.140 119.300 -0.208 0.000 2.413 411 C HA -0.052 4.424 4.460 0.026 0.000 0.276 411 C C 3.407 177.876 174.990 -0.868 0.000 1.236 411 C CA 1.399 60.099 59.018 -0.531 0.000 1.735 411 C CB -0.935 26.497 27.740 -0.514 0.000 2.031 411 C HN 0.401 nan 8.230 nan 0.000 0.474 412 S N 0.320 115.745 115.700 -0.459 0.000 2.383 412 S HA -0.152 4.334 4.470 0.026 0.000 0.227 412 S C 1.860 176.405 174.600 -0.091 0.000 1.026 412 S CA 1.875 59.958 58.200 -0.195 0.000 0.981 412 S CB -0.545 62.686 63.200 0.051 0.000 0.818 412 S HN 0.723 nan 8.310 nan 0.000 0.472 413 T N 2.458 116.952 114.554 -0.100 0.000 2.708 413 T HA -0.052 4.314 4.350 0.026 0.000 0.266 413 T C 2.139 176.789 174.700 -0.083 0.000 1.037 413 T CA 1.295 63.362 62.100 -0.054 0.000 1.146 413 T CB -0.472 68.374 68.868 -0.036 0.000 0.865 413 T HN 0.477 nan 8.240 nan 0.000 0.435 414 A N 0.617 123.344 122.820 -0.156 0.000 2.015 414 A HA 0.081 4.417 4.320 0.026 0.000 0.219 414 A C 2.007 179.566 177.584 -0.043 0.000 1.163 414 A CA 0.948 52.904 52.037 -0.136 0.000 0.646 414 A CB -1.029 17.858 19.000 -0.188 0.000 0.806 414 A HN 0.586 nan 8.150 nan 0.000 0.448 415 F N 0.035 119.963 119.950 -0.037 0.000 2.161 415 F HA -0.202 4.339 4.527 0.024 0.000 0.300 415 F C 2.774 178.546 175.800 -0.046 0.000 1.089 415 F CA 0.500 58.480 58.000 -0.033 0.000 1.282 415 F CB -0.086 38.908 39.000 -0.009 0.000 1.010 415 F HN 0.326 nan 8.300 nan 0.000 0.485 416 A N 0.199 123.085 122.820 0.110 0.000 1.874 416 A HA -0.147 4.188 4.320 0.026 0.000 0.214 416 A C 2.175 179.696 177.584 -0.105 0.000 1.189 416 A CA 1.914 53.928 52.037 -0.039 0.000 0.615 416 A CB -1.163 17.743 19.000 -0.157 0.000 0.830 416 A HN 0.375 nan 8.150 nan 0.000 0.443 417 T N -4.441 110.060 114.554 -0.089 0.000 3.054 417 T HA 0.364 4.730 4.350 0.026 0.000 0.259 417 T C 1.471 176.133 174.700 -0.064 0.000 1.092 417 T CA 1.181 63.225 62.100 -0.093 0.000 1.121 417 T CB -0.151 68.672 68.868 -0.074 0.000 0.912 417 T HN 1.711 nan 8.240 nan 0.000 0.489 418 G N 1.647 110.417 108.800 -0.051 0.000 2.179 418 G HA2 -0.249 3.727 3.960 0.026 0.000 0.257 418 G HA3 -0.249 3.727 3.960 0.026 0.000 0.257 418 G C -0.119 174.708 174.900 -0.121 0.000 1.010 418 G CA 0.221 45.277 45.100 -0.074 0.000 0.736 418 G HN 0.837 nan 8.290 nan 0.000 0.513 419 N N -0.709 117.927 118.700 -0.107 0.000 2.336 419 N HA 0.575 5.331 4.740 0.026 0.000 0.290 419 N C 1.001 176.454 175.510 -0.094 0.000 1.058 419 N CA 0.273 53.264 53.050 -0.098 0.000 0.865 419 N CB 1.559 40.023 38.487 -0.039 0.000 1.581 419 N HN 0.343 nan 8.380 nan 0.000 0.480 420 A N 2.685 125.441 122.820 -0.106 0.000 2.014 420 A HA -0.117 4.219 4.320 0.026 0.000 0.218 420 A C 1.744 179.268 177.584 -0.100 0.000 1.163 420 A CA 1.300 53.274 52.037 -0.104 0.000 0.652 420 A CB -0.156 18.795 19.000 -0.083 0.000 0.808 420 A HN 0.709 nan 8.150 nan 0.000 0.449 421 Q N -0.089 119.674 119.800 -0.061 0.000 2.172 421 Q HA -0.096 4.260 4.340 0.026 0.000 0.200 421 Q C 2.157 178.132 176.000 -0.042 0.000 0.964 421 Q CA 2.207 57.957 55.803 -0.088 0.000 0.855 421 Q CB -0.473 28.267 28.738 0.004 0.000 0.918 421 Q HN 0.780 nan 8.270 nan 0.000 0.444 422 T N -3.545 111.052 114.554 0.073 0.000 2.942 422 T HA 0.023 4.389 4.350 0.026 0.000 0.265 422 T C 1.885 176.600 174.700 0.026 0.000 1.062 422 T CA 0.782 62.959 62.100 0.128 0.000 1.139 422 T CB -0.768 68.169 68.868 0.115 0.000 0.883 422 T HN 0.311 nan 8.240 nan 0.000 0.468 423 G N 1.978 110.753 108.800 -0.041 0.000 2.476 423 G HA2 -0.187 3.788 3.960 0.026 0.000 0.218 423 G HA3 -0.187 3.788 3.960 0.026 0.000 0.218 423 G C 1.441 176.293 174.900 -0.079 0.000 1.164 423 G CA 1.099 46.152 45.100 -0.078 0.000 0.768 423 G HN 0.451 nan 8.290 nan 0.000 0.560 424 L N 0.916 122.057 121.223 -0.137 0.000 2.042 424 L HA -0.005 4.350 4.340 0.026 0.000 0.210 424 L C 2.917 179.730 176.870 -0.095 0.000 1.076 424 L CA 2.441 57.157 54.840 -0.207 0.000 0.749 424 L CB -0.811 41.076 42.059 -0.287 0.000 0.893 424 L HN 0.232 nan 8.230 nan 0.000 0.432 425 S N -0.686 115.001 115.700 -0.023 0.000 2.370 425 S HA -0.157 4.328 4.470 0.026 0.000 0.226 425 S C 2.032 176.699 174.600 0.112 0.000 1.033 425 S CA 1.292 59.563 58.200 0.118 0.000 1.011 425 S CB -0.846 62.477 63.200 0.205 0.000 0.852 425 S HN 0.689 nan 8.310 nan 0.000 0.457 426 G N 1.099 109.933 108.800 0.057 0.000 2.440 426 G HA2 -0.255 3.721 3.960 0.026 0.000 0.218 426 G HA3 -0.255 3.721 3.960 0.026 0.000 0.218 426 G C 1.324 176.222 174.900 -0.004 0.000 1.154 426 G CA 0.947 46.061 45.100 0.024 0.000 0.767 426 G HN 0.669 nan 8.290 nan 0.000 0.552 427 W N 0.939 122.102 121.300 -0.227 0.000 2.317 427 W HA -0.188 4.487 4.660 0.026 0.000 0.318 427 W C 2.129 178.434 176.519 -0.358 0.000 1.227 427 W CA 1.640 58.794 57.345 -0.318 0.000 1.269 427 W CB -0.721 28.480 29.460 -0.432 0.000 1.155 427 W HN 0.410 nan 8.180 nan 0.000 0.484 428 Y N 0.404 120.750 120.300 0.078 0.000 2.242 428 Y HA -0.235 4.330 4.550 0.025 0.000 0.291 428 Y C 2.600 178.127 175.900 -0.622 0.000 1.137 428 Y CA 1.189 59.136 58.100 -0.255 0.000 1.181 428 Y CB -1.102 37.284 38.460 -0.122 0.000 0.989 428 Y HN -0.074 nan 8.280 nan 0.000 0.527 429 L N -0.586 120.543 121.223 -0.156 0.000 2.046 429 L HA -0.184 4.171 4.340 0.026 0.000 0.208 429 L C 2.546 179.328 176.870 -0.147 0.000 1.077 429 L CA 1.864 56.658 54.840 -0.077 0.000 0.747 429 L CB -1.047 41.038 42.059 0.044 0.000 0.896 429 L HN 0.150 nan 8.230 nan 0.000 0.432 430 S N -0.903 114.673 115.700 -0.205 0.000 2.365 430 S HA -0.237 4.248 4.470 0.026 0.000 0.225 430 S C 2.075 176.553 174.600 -0.203 0.000 1.039 430 S CA 1.869 59.937 58.200 -0.220 0.000 1.033 430 S CB -0.222 62.818 63.200 -0.267 0.000 0.887 430 S HN 0.480 nan 8.310 nan 0.000 0.447 431 M N 0.151 119.548 119.600 -0.339 0.000 2.108 431 M HA -0.087 4.409 4.480 0.026 0.000 0.261 431 M C 1.974 178.247 176.300 -0.045 0.000 1.066 431 M CA 1.490 56.639 55.300 -0.251 0.000 1.107 431 M CB -1.771 30.649 32.600 -0.300 0.000 1.356 431 M HN 0.539 nan 8.290 nan 0.000 0.406 432 Y N 0.074 120.390 120.300 0.026 0.000 2.163 432 Y HA -0.170 4.395 4.550 0.024 0.000 0.288 432 Y C 2.484 178.410 175.900 0.042 0.000 1.136 432 Y CA 0.422 58.546 58.100 0.040 0.000 1.147 432 Y CB -0.488 38.003 38.460 0.052 0.000 0.987 432 Y HN 0.111 nan 8.280 nan 0.000 0.509 433 L N -0.602 120.722 121.223 0.168 0.000 2.017 433 L HA -0.281 4.075 4.340 0.026 0.000 0.208 433 L C 2.488 179.439 176.870 0.135 0.000 1.073 433 L CA 1.868 56.783 54.840 0.125 0.000 0.745 433 L CB -0.884 41.183 42.059 0.013 0.000 0.894 433 L HN 0.381 nan 8.230 nan 0.000 0.432 434 H N 0.516 119.563 119.070 -0.037 0.000 2.289 434 H HA -0.268 4.304 4.556 0.026 0.000 0.296 434 H C 2.488 177.785 175.328 -0.050 0.000 1.091 434 H CA 2.058 58.055 56.048 -0.086 0.000 1.274 434 H CB 0.171 29.863 29.762 -0.117 0.000 1.364 434 H HN 0.153 nan 8.280 nan 0.000 0.490 435 K N 0.061 120.552 120.400 0.152 0.000 2.044 435 K HA -0.198 4.137 4.320 0.026 0.000 0.210 435 K C 2.039 178.703 176.600 0.106 0.000 1.049 435 K CA 1.941 58.282 56.287 0.090 0.000 0.927 435 K CB 0.094 32.645 32.500 0.085 0.000 0.713 435 K HN 0.340 nan 8.250 nan 0.000 0.443 436 E N 0.587 120.851 120.200 0.108 0.000 2.072 436 E HA -0.212 4.153 4.350 0.026 0.000 0.191 436 E C 1.985 178.629 176.600 0.073 0.000 0.985 436 E CA 1.084 57.536 56.400 0.086 0.000 0.801 436 E CB -0.213 29.539 29.700 0.087 0.000 0.750 436 E HN 0.499 nan 8.360 nan 0.000 0.452 437 Q N 0.080 119.910 119.800 0.050 0.000 2.061 437 Q HA -0.170 4.186 4.340 0.026 0.000 0.204 437 Q C 1.208 177.246 176.000 0.064 0.000 0.984 437 Q CA 1.684 57.472 55.803 -0.025 0.000 0.846 437 Q CB -0.080 28.552 28.738 -0.177 0.000 0.902 437 Q HN 0.494 nan 8.270 nan 0.000 0.421 438 H N -1.625 117.495 119.070 0.084 0.000 2.652 438 H HA 0.239 4.811 4.556 0.028 0.000 0.274 438 H C 0.153 175.507 175.328 0.044 0.000 1.021 438 H CA 0.138 56.220 56.048 0.057 0.000 1.187 438 H CB 0.961 30.765 29.762 0.070 0.000 1.505 438 H HN 0.185 nan 8.280 nan 0.000 0.530 439 S N 0.772 116.565 115.700 0.155 0.000 3.641 439 S HA -0.211 4.275 4.470 0.026 0.000 0.346 439 S C 0.078 174.718 174.600 0.068 0.000 1.074 439 S CA 1.022 59.275 58.200 0.088 0.000 1.026 439 S CB -0.936 62.301 63.200 0.061 0.000 0.908 439 S HN 0.791 nan 8.310 nan 0.000 0.479 440 R N -1.774 118.775 120.500 0.083 0.000 2.728 440 R HA 0.785 5.140 4.340 0.026 0.000 0.274 440 R C -0.502 175.777 176.300 -0.033 0.000 1.030 440 R CA -0.916 55.198 56.100 0.024 0.000 0.876 440 R CB 0.291 30.605 30.300 0.023 0.000 1.259 440 R HN 0.233 nan 8.270 nan 0.000 0.468 441 L N -1.083 120.063 121.223 -0.128 0.000 3.912 441 L HA 0.653 5.009 4.340 0.026 0.000 0.199 441 L C 0.204 176.854 176.870 -0.367 0.000 1.172 441 L CA 1.050 55.691 54.840 -0.333 0.000 1.013 441 L CB 0.621 42.537 42.059 -0.239 0.000 1.692 441 L HN 0.895 nan 8.230 nan 0.000 0.705 442 G N -1.145 107.458 108.800 -0.329 0.000 3.212 442 G HA2 0.363 4.339 3.960 0.026 0.000 0.188 442 G HA3 0.363 4.339 3.960 0.026 0.000 0.188 442 G C -0.644 174.208 174.900 -0.079 0.000 1.254 442 G CA -0.059 44.812 45.100 -0.382 0.000 0.957 442 G HN 0.441 nan 8.290 nan 0.000 0.596 443 F N -0.711 119.256 119.950 0.028 0.000 2.472 443 F HA 0.512 5.054 4.527 0.027 0.000 0.312 443 F C 0.805 176.726 175.800 0.201 0.000 1.256 443 F CA -1.360 56.717 58.000 0.128 0.000 1.275 443 F CB 0.111 39.213 39.000 0.170 0.000 1.228 443 F HN 0.555 nan 8.300 nan 0.000 0.567 447 D N 2.693 123.040 120.400 -0.089 0.000 2.561 447 D HA 0.066 4.722 4.640 0.026 0.000 0.232 447 D C 1.601 177.893 176.300 -0.012 0.000 1.198 447 D CA 0.207 54.212 54.000 0.007 0.000 0.826 447 D CB 0.082 40.969 40.800 0.145 0.000 0.992 447 D HN 0.621 nan 8.370 nan 0.000 0.490 448 L N 0.744 121.918 121.223 -0.083 0.000 1.989 448 L HA -0.268 4.088 4.340 0.026 0.000 0.211 448 L C 2.495 179.356 176.870 -0.014 0.000 1.071 448 L CA 1.812 56.625 54.840 -0.046 0.000 0.749 448 L CB -0.288 41.736 42.059 -0.058 0.000 0.890 448 L HN 0.062 nan 8.230 nan 0.000 0.431 449 Q N -1.166 118.618 119.800 -0.026 0.000 2.297 449 Q HA -0.177 4.179 4.340 0.026 0.000 0.204 449 Q C 1.152 177.232 176.000 0.133 0.000 0.962 449 Q CA 1.638 57.498 55.803 0.095 0.000 0.879 449 Q CB -0.452 28.424 28.738 0.229 0.000 0.947 449 Q HN 0.593 nan 8.270 nan 0.000 0.462 450 D N 0.663 121.172 120.400 0.181 0.000 2.289 450 D HA -0.037 4.618 4.640 0.026 0.000 0.207 450 D C 0.624 177.050 176.300 0.211 0.000 0.966 450 D CA 0.501 54.675 54.000 0.289 0.000 0.868 450 D CB 0.201 41.249 40.800 0.412 0.000 0.943 450 D HN 0.155 nan 8.370 nan 0.000 0.514 454 A N 1.035 123.746 122.820 -0.181 0.000 1.883 454 A HA 0.068 4.404 4.320 0.026 0.000 0.217 454 A C 2.542 180.157 177.584 0.051 0.000 1.186 454 A CA 3.043 55.133 52.037 0.089 0.000 0.624 454 A CB -0.885 18.289 19.000 0.291 0.000 0.822 454 A HN 1.030 nan 8.150 nan 0.000 0.444 455 S N -0.303 115.410 115.700 0.021 0.000 2.402 455 S HA -0.128 4.358 4.470 0.026 0.000 0.229 455 S C 1.579 176.186 174.600 0.012 0.000 1.021 455 S CA 1.437 59.657 58.200 0.032 0.000 0.974 455 S CB -0.475 62.731 63.200 0.010 0.000 0.800 455 S HN 0.603 nan 8.310 nan 0.000 0.484 456 N N 0.740 119.415 118.700 -0.042 0.000 2.398 456 N HA 0.139 4.895 4.740 0.026 0.000 0.188 456 N C 1.360 176.828 175.510 -0.070 0.000 1.122 456 N CA 0.259 53.294 53.050 -0.025 0.000 0.866 456 N CB 0.050 38.541 38.487 0.005 0.000 0.970 456 N HN 0.229 nan 8.380 nan 0.000 0.462 457 V N -0.183 119.642 119.914 -0.148 0.000 2.295 457 V HA -0.156 3.979 4.120 0.026 0.000 0.246 457 V C 1.137 176.934 176.094 -0.495 0.000 1.049 457 V CA 1.606 63.676 62.300 -0.385 0.000 1.024 457 V CB -0.418 31.024 31.823 -0.634 0.000 0.648 457 V HN 0.200 nan 8.190 nan 0.000 0.447 458 F N -0.798 119.167 119.950 0.025 0.000 2.678 458 F HA 0.342 4.884 4.527 0.026 0.000 0.305 458 F C 1.405 177.209 175.800 0.007 0.000 1.090 458 F CA -0.022 57.985 58.000 0.012 0.000 1.272 458 F CB 0.153 39.163 39.000 0.016 0.000 1.060 458 F HN -0.039 nan 8.300 nan 0.000 0.576 459 S N 1.414 117.183 115.700 0.114 0.000 2.558 459 S HA 0.051 4.537 4.470 0.026 0.000 0.287 459 S C 0.906 175.540 174.600 0.057 0.000 1.321 459 S CA -0.200 58.043 58.200 0.072 0.000 1.048 459 S CB 0.386 63.608 63.200 0.037 0.000 0.844 459 S HN 0.332 nan 8.310 nan 0.000 0.512 460 I N 1.461 122.057 120.570 0.044 0.000 4.025 460 I HA 0.430 4.616 4.170 0.026 0.000 0.336 460 I C 0.677 176.802 176.117 0.013 0.000 1.390 460 I CA -0.287 61.031 61.300 0.030 0.000 1.099 460 I CB -0.259 37.760 38.000 0.031 0.000 1.049 460 I HN 0.344 nan 8.210 nan 0.000 0.394 461 R N 1.216 121.720 120.500 0.006 0.000 2.637 461 R HA 0.398 4.754 4.340 0.026 0.000 0.269 461 R C 1.545 177.832 176.300 -0.021 0.000 1.089 461 R CA 0.298 56.392 56.100 -0.009 0.000 1.177 461 R CB 0.336 30.626 30.300 -0.016 0.000 1.091 461 R HN 0.282 nan 8.270 nan 0.000 0.540 462 G N 1.354 110.137 108.800 -0.029 0.000 2.553 462 G HA2 -0.326 3.650 3.960 0.026 0.000 0.218 462 G HA3 -0.326 3.650 3.960 0.026 0.000 0.218 462 G C 0.726 175.592 174.900 -0.058 0.000 1.195 462 G CA 1.471 46.549 45.100 -0.037 0.000 0.779 462 G HN 0.795 nan 8.290 nan 0.000 0.577 463 D N -0.504 119.842 120.400 -0.089 0.000 2.388 463 D HA 0.163 4.819 4.640 0.026 0.000 0.221 463 D C 1.402 177.576 176.300 -0.210 0.000 1.133 463 D CA 0.102 54.010 54.000 -0.154 0.000 0.831 463 D CB 0.153 40.848 40.800 -0.175 0.000 0.962 463 D HN 0.498 nan 8.370 nan 0.000 0.502 464 E N -0.245 119.895 120.200 -0.100 0.000 2.306 464 E HA 0.213 4.579 4.350 0.026 0.000 0.201 464 E C 1.026 177.682 176.600 0.094 0.000 0.874 464 E CA 0.098 56.475 56.400 -0.038 0.000 0.972 464 E CB 0.484 30.164 29.700 -0.033 0.000 0.957 464 E HN 0.219 nan 8.360 nan 0.000 0.492 465 G N 1.686 110.512 108.800 0.044 0.000 2.325 465 G HA2 0.587 4.563 3.960 0.026 0.000 0.298 465 G HA3 0.587 4.563 3.960 0.026 0.000 0.298 465 G C -0.794 174.115 174.900 0.016 0.000 1.134 465 G CA -0.147 44.971 45.100 0.030 0.000 0.876 465 G HN -0.029 nan 8.290 nan 0.000 0.452 466 L N 2.936 124.138 121.223 -0.036 0.000 2.643 466 L HA 0.272 4.628 4.340 0.026 0.000 0.257 466 L C -2.520 174.263 176.870 -0.145 0.000 0.922 466 L CA -1.725 53.063 54.840 -0.086 0.000 0.909 466 L CB 3.373 45.371 42.059 -0.101 0.000 1.424 466 L HN 0.366 nan 8.230 nan 0.000 0.422 467 P HA -0.016 nan 4.420 nan 0.000 0.265 467 P C 0.458 177.629 177.300 -0.214 0.000 1.187 467 P CA -0.197 62.819 63.100 -0.141 0.000 0.766 467 P CB 0.638 32.275 31.700 -0.106 0.000 0.820 468 L N 3.690 124.790 121.223 -0.206 0.000 2.079 468 L HA -0.207 4.148 4.340 0.026 0.000 0.210 468 L C 1.785 178.557 176.870 -0.164 0.000 1.081 468 L CA 2.021 56.734 54.840 -0.211 0.000 0.752 468 L CB -1.040 40.888 42.059 -0.218 0.000 0.896 468 L HN 0.297 nan 8.230 nan 0.000 0.433 469 E N -0.707 119.367 120.200 -0.211 0.000 2.160 469 E HA -0.216 4.150 4.350 0.026 0.000 0.195 469 E C 1.937 178.122 176.600 -0.691 0.000 0.991 469 E CA 1.430 57.631 56.400 -0.331 0.000 0.810 469 E CB -0.256 29.250 29.700 -0.323 0.000 0.742 469 E HN 0.383 nan 8.360 nan 0.000 0.466 470 L N 0.208 121.021 121.223 -0.683 0.000 2.446 470 L HA 0.064 4.419 4.340 0.026 0.000 0.219 470 L C 0.857 177.483 176.870 -0.406 0.000 1.116 470 L CA 0.701 55.166 54.840 -0.625 0.000 0.844 470 L CB -0.110 41.721 42.059 -0.380 0.000 0.970 470 L HN -0.072 nan 8.230 nan 0.000 0.457 471 R N -0.751 119.526 120.500 -0.372 0.000 2.801 471 R HA 0.484 4.839 4.340 0.026 0.000 0.273 471 R C 0.315 176.100 176.300 -0.858 0.000 1.080 471 R CA 0.547 56.390 56.100 -0.428 0.000 1.197 471 R CB 0.160 30.251 30.300 -0.348 0.000 1.109 471 R HN 0.212 nan 8.270 nan 0.000 0.535 472 G N -0.379 107.824 108.800 -0.994 0.000 2.570 472 G HA2 0.207 4.182 3.960 0.026 0.000 0.310 472 G HA3 0.207 4.182 3.960 0.026 0.000 0.310 472 G C -2.548 171.938 174.900 -0.690 0.000 1.266 472 G CA -0.756 43.383 45.100 -1.602 0.000 0.825 472 G HN 0.275 nan 8.290 nan 0.000 0.483 473 P HA 0.023 nan 4.420 nan 0.000 0.230 473 P C 0.943 178.244 177.300 0.002 0.000 1.158 473 P CA 1.025 64.042 63.100 -0.138 0.000 0.769 473 P CB 0.256 31.790 31.700 -0.278 0.000 0.807 474 N N -2.036 116.606 118.700 -0.098 0.000 2.236 474 N HA -0.033 4.723 4.740 0.026 0.000 0.196 474 N C -0.098 175.364 175.510 -0.080 0.000 1.114 474 N CA -0.474 52.540 53.050 -0.060 0.000 0.859 474 N CB -0.482 37.938 38.487 -0.111 0.000 0.982 474 N HN -0.051 nan 8.380 nan 0.000 0.493 475 Y N 1.326 121.494 120.300 -0.220 0.000 2.717 475 Y HA 0.077 4.643 4.550 0.026 0.000 0.330 475 Y C -1.593 174.143 175.900 -0.274 0.000 1.217 475 Y CA -1.319 56.589 58.100 -0.320 0.000 1.506 475 Y CB 0.818 38.967 38.460 -0.518 0.000 1.268 475 Y HN 0.152 nan 8.280 nan 0.000 0.561 476 P HA -0.183 nan 4.420 nan 0.000 0.215 476 P C 0.516 177.640 177.300 -0.293 0.000 1.153 476 P CA 2.309 65.157 63.100 -0.420 0.000 0.853 476 P CB 0.175 31.605 31.700 -0.451 0.000 0.788 477 N N -2.005 116.447 118.700 -0.413 0.000 2.381 477 N HA -0.115 4.641 4.740 0.026 0.000 0.182 477 N C 1.214 176.842 175.510 0.197 0.000 1.025 477 N CA 0.553 53.552 53.050 -0.085 0.000 0.888 477 N CB -0.283 38.209 38.487 0.009 0.000 0.965 477 N HN 0.341 nan 8.380 nan 0.000 0.438 478 Y N -0.334 120.032 120.300 0.109 0.000 2.457 478 Y HA 0.305 4.870 4.550 0.026 0.000 0.263 478 Y C 1.970 177.909 175.900 0.065 0.000 1.164 478 Y CA -0.812 57.361 58.100 0.121 0.000 1.274 478 Y CB 0.384 39.019 38.460 0.291 0.000 1.097 478 Y HN 0.090 nan 8.280 nan 0.000 0.523 479 A N 0.022 122.940 122.820 0.163 0.000 2.168 479 A HA -0.053 4.283 4.320 0.026 0.000 0.215 479 A C 1.768 179.417 177.584 0.108 0.000 1.152 479 A CA 1.074 53.191 52.037 0.134 0.000 0.716 479 A CB -0.280 18.757 19.000 0.063 0.000 0.794 479 A HN 0.483 nan 8.150 nan 0.000 0.465 480 M N -1.733 117.907 119.600 0.067 0.000 2.470 480 M HA 0.192 4.688 4.480 0.026 0.000 0.262 480 M C -0.434 175.881 176.300 0.025 0.000 1.211 480 M CA 0.262 55.581 55.300 0.033 0.000 1.125 480 M CB 0.527 33.144 32.600 0.028 0.000 1.480 480 M HN 0.252 nan 8.290 nan 0.000 0.541 481 N N 0.146 118.854 118.700 0.012 0.000 2.269 481 N HA 0.462 5.218 4.740 0.026 0.000 0.304 481 N C -0.557 174.955 175.510 0.003 0.000 1.072 481 N CA -0.802 52.263 53.050 0.025 0.000 0.802 481 N CB 2.534 41.049 38.487 0.046 0.000 1.348 481 N HN -0.063 nan 8.380 nan 0.000 0.484 482 V N -0.056 119.784 119.914 -0.123 0.000 3.566 482 V HA 0.482 4.618 4.120 0.026 0.000 0.301 482 V C 1.319 177.451 176.094 0.063 0.000 1.105 482 V CA 0.118 62.317 62.300 -0.168 0.000 1.142 482 V CB -0.041 31.390 31.823 -0.653 0.000 1.107 482 V HN 0.967 nan 8.190 nan 0.000 0.481 483 G N 0.953 109.764 108.800 0.019 0.000 2.198 483 G HA2 -0.252 3.723 3.960 0.026 0.000 0.260 483 G HA3 -0.252 3.723 3.960 0.026 0.000 0.260 483 G C 0.043 174.844 174.900 -0.164 0.000 1.025 483 G CA 1.206 46.334 45.100 0.048 0.000 0.769 483 G HN 1.403 nan 8.290 nan 0.000 0.507 484 H N -2.149 116.769 119.070 -0.252 0.000 2.276 484 H HA 0.215 4.786 4.556 0.026 0.000 0.199 484 H C 2.406 177.049 175.328 -1.142 0.000 0.867 484 H CA 0.715 56.292 56.048 -0.786 0.000 0.948 484 H CB -0.293 28.935 29.762 -0.889 0.000 1.251 484 H HN 0.326 nan 8.280 nan 0.000 0.388 485 Q N 0.584 120.104 119.800 -0.467 0.000 2.020 485 Q HA -0.078 4.278 4.340 0.026 0.000 0.202 485 Q C 2.318 178.100 176.000 -0.363 0.000 0.982 485 Q CA 1.538 57.072 55.803 -0.448 0.000 0.838 485 Q CB -0.233 28.370 28.738 -0.224 0.000 0.899 485 Q HN 0.516 nan 8.270 nan 0.000 0.423 486 G N 0.669 109.473 108.800 0.007 0.000 2.432 486 G HA2 -0.257 3.719 3.960 0.026 0.000 0.219 486 G HA3 -0.257 3.719 3.960 0.026 0.000 0.219 486 G C 1.019 175.848 174.900 -0.118 0.000 1.135 486 G CA 0.813 45.970 45.100 0.096 0.000 0.767 486 G HN 0.258 nan 8.290 nan 0.000 0.550 487 E N -0.073 119.960 120.200 -0.278 0.000 2.153 487 E HA -0.061 4.304 4.350 0.026 0.000 0.194 487 E C 1.992 178.298 176.600 -0.489 0.000 0.988 487 E CA 0.755 56.964 56.400 -0.317 0.000 0.811 487 E CB -0.378 29.165 29.700 -0.262 0.000 0.746 487 E HN 0.729 nan 8.360 nan 0.000 0.466 488 Y N 0.132 119.927 120.300 -0.842 0.000 2.242 488 Y HA -0.197 4.368 4.550 0.025 0.000 0.291 488 Y C 2.414 177.881 175.900 -0.722 0.000 1.137 488 Y CA 0.225 57.705 58.100 -1.033 0.000 1.181 488 Y CB -0.128 37.350 38.460 -1.637 0.000 0.989 488 Y HN 0.102 nan 8.280 nan 0.000 0.527 489 A N 0.484 123.052 122.820 -0.420 0.000 1.908 489 A HA -0.162 4.174 4.320 0.026 0.000 0.218 489 A C 2.466 180.033 177.584 -0.027 0.000 1.181 489 A CA 1.797 53.800 52.037 -0.058 0.000 0.627 489 A CB -1.459 17.628 19.000 0.145 0.000 0.818 489 A HN 0.489 nan 8.150 nan 0.000 0.445 490 G N 0.018 108.780 108.800 -0.063 0.000 2.418 490 G HA2 -0.186 3.789 3.960 0.026 0.000 0.217 490 G HA3 -0.186 3.789 3.960 0.026 0.000 0.217 490 G C 1.511 176.378 174.900 -0.056 0.000 1.158 490 G CA 1.116 46.199 45.100 -0.028 0.000 0.771 490 G HN 0.491 nan 8.290 nan 0.000 0.545 491 I N 1.826 122.324 120.570 -0.121 0.000 2.286 491 I HA -0.203 3.983 4.170 0.026 0.000 0.248 491 I C 3.182 179.243 176.117 -0.093 0.000 1.115 491 I CA 1.417 62.632 61.300 -0.142 0.000 1.392 491 I CB -0.235 37.653 38.000 -0.187 0.000 1.065 491 I HN 0.354 nan 8.210 nan 0.000 0.418 492 S N 0.638 116.302 115.700 -0.060 0.000 2.368 492 S HA -0.305 4.180 4.470 0.026 0.000 0.225 492 S C 1.998 176.685 174.600 0.145 0.000 1.030 492 S CA 1.550 59.772 58.200 0.037 0.000 0.999 492 S CB -0.453 62.789 63.200 0.070 0.000 0.844 492 S HN 0.440 nan 8.310 nan 0.000 0.459 493 Q N 1.853 121.723 119.800 0.118 0.000 2.172 493 Q HA 0.240 4.596 4.340 0.026 0.000 0.200 493 Q C 2.125 178.226 176.000 0.169 0.000 0.964 493 Q CA 1.500 57.404 55.803 0.170 0.000 0.855 493 Q CB -0.952 27.865 28.738 0.133 0.000 0.918 493 Q HN 0.633 nan 8.270 nan 0.000 0.444 494 A N 1.648 124.520 122.820 0.085 0.000 1.873 494 A HA -0.151 4.185 4.320 0.026 0.000 0.218 494 A C -0.347 177.344 177.584 0.178 0.000 1.193 494 A CA 1.784 53.891 52.037 0.116 0.000 0.629 494 A CB -1.879 16.975 19.000 -0.244 0.000 0.826 494 A HN 0.555 nan 8.150 nan 0.000 0.447 495 P HA -0.151 nan 4.420 nan 0.000 0.219 495 P C 0.941 178.156 177.300 -0.142 0.000 1.150 495 P CA 1.408 64.453 63.100 -0.092 0.000 0.814 495 P CB -0.398 31.142 31.700 -0.266 0.000 0.787 496 H N 0.153 119.250 119.070 0.045 0.000 2.389 496 H HA 0.071 4.644 4.556 0.028 0.000 0.299 496 H C 2.083 177.435 175.328 0.040 0.000 1.081 496 H CA 1.571 57.625 56.048 0.010 0.000 1.345 496 H CB -0.754 28.997 29.762 -0.019 0.000 1.393 496 H HN 0.119 nan 8.280 nan 0.000 0.520 497 A N 1.263 124.196 122.820 0.189 0.000 1.898 497 A HA -0.025 4.311 4.320 0.026 0.000 0.216 497 A C 2.693 180.328 177.584 0.086 0.000 1.181 497 A CA 1.512 53.638 52.037 0.148 0.000 0.620 497 A CB -0.702 18.402 19.000 0.173 0.000 0.819 497 A HN 0.413 nan 8.150 nan 0.000 0.442 498 A N -0.170 122.707 122.820 0.095 0.000 1.930 498 A HA -0.136 4.200 4.320 0.026 0.000 0.217 498 A C 2.197 179.791 177.584 0.018 0.000 1.175 498 A CA 1.482 53.528 52.037 0.016 0.000 0.627 498 A CB -0.415 18.637 19.000 0.087 0.000 0.815 498 A HN 0.529 nan 8.150 nan 0.000 0.443 499 R N -1.519 118.997 120.500 0.026 0.000 2.189 499 R HA 0.094 4.450 4.340 0.026 0.000 0.223 499 R C 1.347 177.664 176.300 0.028 0.000 1.092 499 R CA 0.641 56.749 56.100 0.015 0.000 0.989 499 R CB -0.239 30.059 30.300 -0.003 0.000 0.876 499 R HN 0.742 nan 8.270 nan 0.000 0.457 500 G N 1.545 110.374 108.800 0.049 0.000 2.147 500 G HA2 -0.222 3.754 3.960 0.026 0.000 0.244 500 G HA3 -0.222 3.754 3.960 0.026 0.000 0.244 500 G C -0.677 174.248 174.900 0.041 0.000 1.005 500 G CA 0.045 45.180 45.100 0.058 0.000 0.713 500 G HN 0.257 nan 8.290 nan 0.000 0.515 501 D N -0.154 120.269 120.400 0.038 0.000 2.414 501 D HA 0.462 5.117 4.640 0.026 0.000 0.242 501 D C 1.496 177.787 176.300 -0.016 0.000 1.129 501 D CA 0.540 54.525 54.000 -0.026 0.000 0.885 501 D CB 1.125 41.897 40.800 -0.046 0.000 1.198 501 D HN 0.375 nan 8.370 nan 0.000 0.437 502 A N 2.317 125.120 122.820 -0.029 0.000 2.066 502 A HA 0.060 4.396 4.320 0.026 0.000 0.218 502 A C 0.475 178.160 177.584 0.169 0.000 1.157 502 A CA 0.960 53.046 52.037 0.082 0.000 0.670 502 A CB -0.424 18.623 19.000 0.080 0.000 0.804 502 A HN 0.543 nan 8.150 nan 0.000 0.453 503 F N -6.196 113.725 119.950 -0.049 0.000 2.711 503 F HA 0.622 5.165 4.527 0.027 0.000 0.313 503 F C 0.194 175.882 175.800 -0.186 0.000 1.141 503 F CA -0.983 56.969 58.000 -0.081 0.000 0.941 503 F CB 0.803 39.731 39.000 -0.119 0.000 1.349 503 F HN -0.278 nan 8.300 nan 0.000 0.464 504 V N -0.087 119.782 119.914 -0.075 0.000 2.788 504 V HA 0.068 4.204 4.120 0.026 0.000 0.241 504 V C 0.523 176.593 176.094 -0.040 0.000 1.083 504 V CA 1.469 63.535 62.300 -0.391 0.000 1.103 504 V CB 0.315 32.104 31.823 -0.055 0.000 0.800 504 V HN 0.860 nan 8.190 nan 0.000 0.476 505 F N -0.590 119.450 119.950 0.150 0.000 2.764 505 F HA 0.473 5.016 4.527 0.027 0.000 0.342 505 F C 0.131 176.059 175.800 0.212 0.000 0.873 505 F CA -0.134 57.985 58.000 0.198 0.000 1.086 505 F CB 0.746 39.858 39.000 0.188 0.000 0.937 505 F HN 0.109 nan 8.300 nan 0.000 0.623 506 N N 1.739 120.435 118.700 -0.006 0.000 2.549 506 N HA 0.277 5.032 4.740 0.026 0.000 0.290 506 N C -2.539 172.617 175.510 -0.589 0.000 1.122 506 N CA -1.495 51.287 53.050 -0.448 0.000 0.885 506 N CB 2.357 40.443 38.487 -0.669 0.000 1.455 506 N HN -0.121 nan 8.380 nan 0.000 0.521 507 P HA -0.039 nan 4.420 nan 0.000 0.221 507 P C 1.544 178.461 177.300 -0.638 0.000 1.150 507 P CA 0.632 63.120 63.100 -1.020 0.000 0.800 507 P CB 0.793 31.703 31.700 -1.317 0.000 0.787 508 L N -0.744 120.128 121.223 -0.585 0.000 2.056 508 L HA -0.109 4.246 4.340 0.026 0.000 0.207 508 L C 2.708 179.361 176.870 -0.362 0.000 1.078 508 L CA 1.210 55.777 54.840 -0.455 0.000 0.749 508 L CB -1.351 40.381 42.059 -0.545 0.000 0.901 508 L HN -0.171 nan 8.230 nan 0.000 0.433 509 V N 0.224 119.906 119.914 -0.386 0.000 2.343 509 V HA -0.285 3.851 4.120 0.026 0.000 0.247 509 V C 2.626 178.660 176.094 -0.100 0.000 1.051 509 V CA 1.937 64.087 62.300 -0.250 0.000 1.036 509 V CB -0.545 30.987 31.823 -0.486 0.000 0.654 509 V HN 0.380 nan 8.190 nan 0.000 0.451 510 K N 0.914 121.221 120.400 -0.155 0.000 2.009 510 K HA -0.157 4.179 4.320 0.026 0.000 0.210 510 K C 1.790 178.407 176.600 0.028 0.000 1.049 510 K CA 1.962 58.235 56.287 -0.024 0.000 0.929 510 K CB -0.718 31.767 32.500 -0.025 0.000 0.714 510 K HN 0.456 nan 8.250 nan 0.000 0.440 511 I N 0.533 120.966 120.570 -0.227 0.000 2.286 511 I HA -0.229 3.957 4.170 0.026 0.000 0.248 511 I C 2.225 178.196 176.117 -0.244 0.000 1.115 511 I CA 1.196 62.314 61.300 -0.303 0.000 1.392 511 I CB -0.411 36.976 38.000 -1.022 0.000 1.065 511 I HN 0.245 nan 8.210 nan 0.000 0.418 512 A N 0.265 122.947 122.820 -0.229 0.000 2.070 512 A HA -0.144 4.191 4.320 0.026 0.000 0.220 512 A C 1.754 179.152 177.584 -0.311 0.000 1.159 512 A CA 1.502 53.442 52.037 -0.163 0.000 0.656 512 A CB -0.728 18.190 19.000 -0.137 0.000 0.800 512 A HN 0.438 nan 8.150 nan 0.000 0.453 513 F N -0.957 118.932 119.950 -0.101 0.000 2.664 513 F HA 0.393 4.936 4.527 0.027 0.000 0.303 513 F C 1.520 177.305 175.800 -0.025 0.000 1.092 513 F CA 0.147 58.074 58.000 -0.122 0.000 1.305 513 F CB 0.347 39.149 39.000 -0.331 0.000 1.054 513 F HN 0.158 nan 8.300 nan 0.000 0.565 514 A N 0.540 123.416 122.820 0.094 0.000 3.135 514 A HA 0.254 4.590 4.320 0.026 0.000 0.253 514 A C -0.465 177.139 177.584 0.033 0.000 1.638 514 A CA 0.123 52.176 52.037 0.026 0.000 1.295 514 A CB -0.800 18.169 19.000 -0.052 0.000 1.106 514 A HN 0.143 nan 8.150 nan 0.000 0.648 515 D N -0.150 120.297 120.400 0.079 0.000 2.575 515 D HA 0.214 4.870 4.640 0.026 0.000 0.250 515 D C -0.238 176.130 176.300 0.112 0.000 1.279 515 D CA -0.408 53.647 54.000 0.090 0.000 0.925 515 D CB 1.197 42.060 40.800 0.105 0.000 1.261 515 D HN 0.138 nan 8.370 nan 0.000 0.567 516 D N 2.462 122.899 120.400 0.063 0.000 2.348 516 D HA -0.058 4.597 4.640 0.026 0.000 0.216 516 D C 0.713 177.038 176.300 0.043 0.000 0.970 516 D CA 0.503 54.532 54.000 0.048 0.000 0.889 516 D CB 0.179 40.983 40.800 0.008 0.000 0.912 516 D HN 0.452 nan 8.370 nan 0.000 0.524 517 N N -0.307 118.413 118.700 0.033 0.000 2.398 517 N HA 0.076 4.832 4.740 0.026 0.000 0.188 517 N C 0.407 176.037 175.510 0.198 0.000 1.122 517 N CA -0.053 52.996 53.050 -0.001 0.000 0.866 517 N CB 0.411 38.690 38.487 -0.346 0.000 0.970 517 N HN 0.107 nan 8.380 nan 0.000 0.462 518 L N 0.069 121.451 121.223 0.264 0.000 2.482 518 L HA -0.016 4.339 4.340 0.026 0.000 0.273 518 L C 1.476 178.514 176.870 0.279 0.000 1.228 518 L CA -0.277 54.762 54.840 0.332 0.000 0.827 518 L CB 0.751 43.072 42.059 0.436 0.000 1.099 518 L HN -0.026 nan 8.230 nan 0.000 0.494 519 V N 1.262 121.361 119.914 0.309 0.000 2.379 519 V HA -0.147 3.988 4.120 0.026 0.000 0.243 519 V C 0.608 176.893 176.094 0.318 0.000 1.035 519 V CA 0.810 63.258 62.300 0.246 0.000 1.035 519 V CB -0.324 31.656 31.823 0.261 0.000 0.673 519 V HN 0.486 nan 8.190 nan 0.000 0.457 520 F N 1.716 121.841 119.950 0.292 0.000 2.412 520 F HA 0.329 4.872 4.527 0.026 0.000 0.348 520 F C 0.299 176.105 175.800 0.010 0.000 1.102 520 F CA -0.740 57.357 58.000 0.162 0.000 1.196 520 F CB 0.674 39.589 39.000 -0.142 0.000 1.144 520 F HN 0.025 nan 8.300 nan 0.000 0.541 521 D N 5.776 125.893 120.400 -0.472 0.000 2.441 521 D HA 0.070 4.726 4.640 0.026 0.000 0.221 521 D C 0.433 176.623 176.300 -0.184 0.000 1.156 521 D CA -0.006 53.869 54.000 -0.209 0.000 0.896 521 D CB -0.116 40.563 40.800 -0.202 0.000 1.028 521 D HN 0.457 nan 8.370 nan 0.000 0.509 522 F N 0.976 121.066 119.950 0.232 0.000 2.699 522 F HA -0.072 4.471 4.527 0.026 0.000 0.298 522 F C 2.604 178.470 175.800 0.110 0.000 1.154 522 F CA 0.860 59.024 58.000 0.274 0.000 1.457 522 F CB -0.112 39.053 39.000 0.275 0.000 1.106 522 F HN 0.375 nan 8.300 nan 0.000 0.585 523 T N -3.169 111.484 114.554 0.164 0.000 3.055 523 T HA -0.073 4.293 4.350 0.026 0.000 0.265 523 T C 0.954 175.660 174.700 0.010 0.000 1.111 523 T CA 0.850 62.995 62.100 0.076 0.000 1.118 523 T CB -0.198 68.690 68.868 0.034 0.000 0.909 523 T HN 0.115 nan 8.240 nan 0.000 0.501 524 N N 0.472 119.139 118.700 -0.055 0.000 2.697 524 N HA 0.264 5.019 4.740 0.026 0.000 0.253 524 N C 0.644 176.018 175.510 -0.227 0.000 1.604 524 N CA -0.238 52.744 53.050 -0.114 0.000 0.772 524 N CB 0.647 39.071 38.487 -0.105 0.000 1.267 524 N HN 0.035 nan 8.380 nan 0.000 0.510 525 V N 1.441 121.228 119.914 -0.213 0.000 2.287 525 V HA -0.232 3.904 4.120 0.026 0.000 0.248 525 V C 2.255 177.913 176.094 -0.728 0.000 1.053 525 V CA 1.860 63.933 62.300 -0.379 0.000 1.027 525 V CB -0.230 31.401 31.823 -0.321 0.000 0.646 525 V HN 0.506 nan 8.190 nan 0.000 0.447 526 R N -0.105 120.106 120.500 -0.482 0.000 2.090 526 R HA -0.039 4.317 4.340 0.026 0.000 0.228 526 R C 2.511 178.695 176.300 -0.194 0.000 1.110 526 R CA 1.168 57.050 56.100 -0.363 0.000 0.973 526 R CB -0.836 29.386 30.300 -0.129 0.000 0.869 526 R HN 0.593 nan 8.270 nan 0.000 0.440 527 G N 1.629 110.330 108.800 -0.165 0.000 2.513 527 G HA2 -0.291 3.685 3.960 0.026 0.000 0.219 527 G HA3 -0.291 3.685 3.960 0.026 0.000 0.219 527 G C 1.208 176.040 174.900 -0.114 0.000 1.160 527 G CA 0.785 45.818 45.100 -0.110 0.000 0.767 527 G HN 0.243 nan 8.290 nan 0.000 0.571 528 E N 0.357 120.413 120.200 -0.241 0.000 2.072 528 E HA -0.063 4.303 4.350 0.026 0.000 0.191 528 E C 2.349 178.970 176.600 0.035 0.000 0.985 528 E CA 0.522 56.787 56.400 -0.225 0.000 0.801 528 E CB -0.408 28.821 29.700 -0.785 0.000 0.750 528 E HN 0.432 nan 8.360 nan 0.000 0.452 529 F N 1.325 121.237 119.950 -0.063 0.000 2.126 529 F HA -0.146 4.397 4.527 0.026 0.000 0.299 529 F C 2.516 178.319 175.800 0.006 0.000 1.096 529 F CA 0.707 58.684 58.000 -0.038 0.000 1.255 529 F CB -1.538 37.399 39.000 -0.106 0.000 0.997 529 F HN -0.012 nan 8.300 nan 0.000 0.479 530 A N -0.119 122.816 122.820 0.191 0.000 1.877 530 A HA -0.241 4.095 4.320 0.026 0.000 0.216 530 A C 2.346 180.000 177.584 0.117 0.000 1.186 530 A CA 1.894 54.010 52.037 0.132 0.000 0.620 530 A CB -0.825 18.223 19.000 0.080 0.000 0.822 530 A HN 0.351 nan 8.150 nan 0.000 0.443 531 K N -0.624 119.840 120.400 0.107 0.000 2.063 531 K HA -0.126 4.210 4.320 0.026 0.000 0.208 531 K C 1.972 178.676 176.600 0.173 0.000 1.048 531 K CA 1.517 57.884 56.287 0.133 0.000 0.928 531 K CB -0.531 32.056 32.500 0.146 0.000 0.713 531 K HN 0.391 nan 8.250 nan 0.000 0.442 532 G N 0.165 109.062 108.800 0.162 0.000 2.408 532 G HA2 -0.221 3.755 3.960 0.026 0.000 0.217 532 G HA3 -0.221 3.755 3.960 0.026 0.000 0.217 532 G C 1.552 176.524 174.900 0.121 0.000 1.150 532 G CA 0.778 45.957 45.100 0.132 0.000 0.776 532 G HN 0.431 nan 8.290 nan 0.000 0.542 533 A N 0.648 123.542 122.820 0.122 0.000 1.933 533 A HA 0.121 4.457 4.320 0.026 0.000 0.218 533 A C 2.249 179.898 177.584 0.108 0.000 1.175 533 A CA 0.994 53.101 52.037 0.117 0.000 0.628 533 A CB -0.341 18.738 19.000 0.132 0.000 0.814 533 A HN 0.351 nan 8.150 nan 0.000 0.444 534 L N -1.710 119.577 121.223 0.107 0.000 2.610 534 L HA 0.054 4.410 4.340 0.026 0.000 0.232 534 L C 0.585 177.510 176.870 0.091 0.000 1.149 534 L CA 0.236 55.132 54.840 0.093 0.000 0.872 534 L CB -0.237 41.874 42.059 0.087 0.000 0.992 534 L HN 0.419 nan 8.230 nan 0.000 0.447 535 R N -0.343 120.222 120.500 0.107 0.000 3.656 535 R HA -0.196 4.160 4.340 0.026 0.000 0.297 535 R C 0.449 176.813 176.300 0.107 0.000 1.166 535 R CA 0.706 56.869 56.100 0.106 0.000 0.799 535 R CB -2.011 28.338 30.300 0.082 0.000 1.285 535 R HN 0.472 nan 8.270 nan 0.000 0.477 536 E N -0.341 119.935 120.200 0.127 0.000 2.498 536 E HA 0.109 4.474 4.350 0.026 0.000 0.203 536 E C -0.187 176.490 176.600 0.128 0.000 1.013 536 E CA -0.199 56.263 56.400 0.104 0.000 0.927 536 E CB 0.362 30.111 29.700 0.082 0.000 1.012 536 E HN 0.201 nan 8.360 nan 0.000 0.482 537 F N 2.318 122.289 119.950 0.035 0.000 2.394 537 F HA 0.188 4.731 4.527 0.026 0.000 0.340 537 F C -0.007 175.817 175.800 0.041 0.000 1.105 537 F CA -0.472 57.549 58.000 0.034 0.000 1.124 537 F CB 0.797 39.831 39.000 0.057 0.000 1.145 537 F HN -0.249 nan 8.300 nan 0.000 0.505 538 E N 7.973 127.929 120.200 -0.408 0.000 2.073 538 E HA 0.255 4.621 4.350 0.026 0.000 0.269 538 E C -2.363 174.138 176.600 -0.164 0.000 0.917 538 E CA -1.920 54.372 56.400 -0.180 0.000 0.757 538 E CB 1.006 30.594 29.700 -0.186 0.000 1.111 538 E HN 0.387 nan 8.360 nan 0.000 0.410 539 P HA 0.240 nan 4.420 nan 0.000 0.278 539 P C -0.688 176.689 177.300 0.127 0.000 1.258 539 P CA -0.460 62.804 63.100 0.273 0.000 0.811 539 P CB 1.100 32.989 31.700 0.316 0.000 1.063 540 A N -0.085 122.818 122.820 0.137 0.000 2.272 540 A HA 0.584 4.920 4.320 0.026 0.000 0.275 540 A C 1.178 178.802 177.584 0.067 0.000 1.096 540 A CA 0.242 52.328 52.037 0.081 0.000 0.822 540 A CB -0.752 18.295 19.000 0.078 0.000 1.088 540 A HN 0.871 nan 8.150 nan 0.000 0.495 541 G N -0.953 107.867 108.800 0.034 0.000 2.176 541 G HA2 -0.144 3.831 3.960 0.026 0.000 0.232 541 G HA3 -0.144 3.831 3.960 0.026 0.000 0.232 541 G C 0.029 174.939 174.900 0.016 0.000 0.986 541 G CA 0.245 45.357 45.100 0.019 0.000 0.643 541 G HN 0.725 nan 8.290 nan 0.000 0.522 542 E N -0.272 119.938 120.200 0.018 0.000 2.374 542 E HA 0.518 4.883 4.350 0.026 0.000 0.260 542 E C 0.965 177.560 176.600 -0.007 0.000 1.101 542 E CA -0.364 56.043 56.400 0.012 0.000 0.907 542 E CB 0.663 30.373 29.700 0.016 0.000 1.014 542 E HN 0.227 nan 8.360 nan 0.000 0.427 543 R N 0.622 121.117 120.500 -0.008 0.000 2.466 543 R HA 0.187 4.543 4.340 0.026 0.000 0.279 543 R C 1.389 177.674 176.300 -0.025 0.000 0.976 543 R CA 0.377 56.467 56.100 -0.018 0.000 1.081 543 R CB -0.026 30.270 30.300 -0.006 0.000 1.215 543 R HN 0.528 nan 8.270 nan 0.000 0.546 544 A N 0.567 123.373 122.820 -0.023 0.000 1.978 544 A HA -0.162 4.174 4.320 0.026 0.000 0.220 544 A C 1.793 179.357 177.584 -0.033 0.000 1.170 544 A CA 1.176 53.200 52.037 -0.021 0.000 0.636 544 A CB -0.304 18.687 19.000 -0.015 0.000 0.810 544 A HN 0.329 nan 8.150 nan 0.000 0.448 545 L N 0.183 121.368 121.223 -0.062 0.000 2.191 545 L HA -0.011 4.345 4.340 0.026 0.000 0.212 545 L C 1.610 178.439 176.870 -0.069 0.000 1.103 545 L CA 1.890 56.677 54.840 -0.088 0.000 0.769 545 L CB -0.352 41.593 42.059 -0.190 0.000 0.908 545 L HN 0.585 nan 8.230 nan 0.000 0.438 546 I N -3.222 117.316 120.570 -0.052 0.000 3.927 546 I HA 0.321 4.507 4.170 0.026 0.000 0.332 546 I C 0.119 176.234 176.117 -0.004 0.000 1.485 546 I CA -0.025 61.263 61.300 -0.020 0.000 1.131 546 I CB -0.480 37.513 38.000 -0.012 0.000 1.092 546 I HN 0.150 nan 8.210 nan 0.000 0.410 547 T N -1.952 112.598 114.554 -0.007 0.000 2.926 547 T HA 0.687 5.053 4.350 0.026 0.000 0.289 547 T C -2.610 172.091 174.700 0.001 0.000 1.054 547 T CA -1.658 60.442 62.100 -0.000 0.000 1.015 547 T CB 1.261 70.127 68.868 -0.002 0.000 1.167 547 T HN -0.120 nan 8.240 nan 0.000 0.526 548 P HA 0.449 nan 4.420 nan 0.000 0.269 548 P C -0.105 177.196 177.300 0.003 0.000 1.215 548 P CA -0.425 62.677 63.100 0.004 0.000 0.780 548 P CB -0.046 31.657 31.700 0.005 0.000 0.898 549 A N 0.000 122.822 122.820 0.004 0.000 2.254 549 A HA 0.000 4.336 4.320 0.026 0.000 0.244 549 A CA 0.000 52.039 52.037 0.003 0.000 0.836 549 A CB 0.000 19.003 19.000 0.004 0.000 0.831 549 A HN 0.000 nan 8.150 nan 0.000 0.486