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 1knd_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIRSLGYMGF AVSDVAAWRS FLTQKLGLME AGTTDNGDLF RIDSRAWRIA DATA SEQUENCE VQQGEVDDLA FAGYEVADAA GLAQMADKLK QAGIAVTTGD ASLARRRGVT DATA SEQUENCE GLITFADPFG LPLEIYYGAS EVFEKPFLPG AAVSGFLTGE QGLGHFVRCV DATA SEQUENCE PDSDKALAFY TDVLGFQLSD VIDMKMGPDV TVPAYFLHCN ERHHTLAIAA DATA SEQUENCE FPLPKRIHHF MLEVASLDDV GFAFDRVDAD GLITSTLGRH TNDHMVSFYA DATA SEQUENCE STPSGVEVEY GWSARTVDRS WVVVRHDSPS MWGHKSVR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.494 174.600 -0.177 0.000 1.055 2 S CA 0.000 58.104 58.200 -0.160 0.000 1.107 2 S CB 0.000 63.115 63.200 -0.142 0.000 0.593 3 I N 3.766 124.192 120.570 -0.239 0.000 2.668 3 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 3 I C 1.543 177.518 176.117 -0.237 0.000 1.168 3 I CA 0.018 61.165 61.300 -0.255 0.000 1.424 3 I CB 0.403 38.153 38.000 -0.417 0.000 1.377 3 I HN 0.593 nan 8.210 nan 0.000 0.560 4 R N 3.601 124.007 120.500 -0.156 0.000 2.175 4 R HA 0.173 4.513 4.340 -0.000 0.000 0.202 4 R C 0.358 176.611 176.300 -0.077 0.000 1.018 4 R CA 0.496 56.527 56.100 -0.115 0.000 1.029 4 R CB 0.050 30.299 30.300 -0.085 0.000 0.959 4 R HN 0.831 nan 8.270 nan 0.000 0.480 5 S N -0.928 114.753 115.700 -0.032 0.000 2.643 5 S HA 0.229 4.699 4.470 -0.000 0.000 0.266 5 S C -1.460 173.246 174.600 0.177 0.000 1.130 5 S CA -1.066 57.165 58.200 0.053 0.000 0.817 5 S CB 0.670 63.887 63.200 0.028 0.000 1.107 5 S HN 0.010 nan 8.310 nan 0.000 0.471 6 L N 2.085 123.428 121.223 0.200 0.000 2.313 6 L HA 0.761 5.101 4.340 -0.000 0.000 0.282 6 L C 0.993 177.873 176.870 0.015 0.000 1.092 6 L CA 0.942 55.854 54.840 0.120 0.000 0.831 6 L CB 0.587 42.707 42.059 0.103 0.000 1.159 6 L HN 1.042 nan 8.230 nan 0.000 0.442 7 G N 4.507 113.274 108.800 -0.054 0.000 2.559 7 G HA2 0.107 4.067 3.960 -0.000 0.000 0.209 7 G HA3 0.107 4.067 3.960 -0.000 0.000 0.209 7 G C -0.427 174.418 174.900 -0.091 0.000 1.151 7 G CA 0.781 45.879 45.100 -0.004 0.000 0.824 7 G HN 0.669 nan 8.290 nan 0.000 0.543 8 Y N -2.179 118.043 120.300 -0.130 0.000 2.638 8 Y HA 0.804 5.354 4.550 -0.000 0.000 0.335 8 Y C -0.995 174.817 175.900 -0.146 0.000 1.155 8 Y CA -2.516 55.418 58.100 -0.276 0.000 1.046 8 Y CB 0.975 38.976 38.460 -0.765 0.000 1.303 8 Y HN -0.070 nan 8.280 nan 0.000 0.460 9 M N 1.158 120.833 119.600 0.125 0.000 2.531 9 M HA 0.710 5.190 4.480 -0.000 0.000 0.286 9 M C -0.698 175.313 176.300 -0.483 0.000 1.232 9 M CA -0.867 54.281 55.300 -0.254 0.000 0.877 9 M CB 3.090 35.438 32.600 -0.420 0.000 1.726 9 M HN 1.065 nan 8.290 nan 0.000 0.463 10 G N 1.395 109.409 108.800 -1.309 0.000 2.566 10 G HA2 0.810 4.770 3.960 -0.000 0.000 0.311 10 G HA3 0.810 4.770 3.960 -0.000 0.000 0.311 10 G C -1.889 172.295 174.900 -1.195 0.000 1.322 10 G CA -0.309 43.966 45.100 -1.375 0.000 0.969 10 G HN 0.489 nan 8.290 nan 0.000 0.490 11 F N 0.911 120.515 119.950 -0.577 0.000 2.508 11 F HA 0.665 5.192 4.527 -0.000 0.000 0.325 11 F C 0.526 176.059 175.800 -0.446 0.000 1.090 11 F CA -0.767 56.892 58.000 -0.568 0.000 0.945 11 F CB 2.811 41.289 39.000 -0.870 0.000 1.156 11 F HN 0.592 nan 8.300 nan 0.000 0.463 12 A N 3.207 125.924 122.820 -0.171 0.000 2.277 12 A HA 0.732 5.052 4.320 -0.000 0.000 0.318 12 A C -0.894 176.604 177.584 -0.144 0.000 1.339 12 A CA -0.594 51.365 52.037 -0.130 0.000 0.875 12 A CB 0.374 19.332 19.000 -0.071 0.000 1.158 12 A HN 0.760 nan 8.150 nan 0.000 0.514 13 V N 0.958 120.755 119.914 -0.194 0.000 2.960 13 V HA 0.744 4.864 4.120 -0.000 0.000 0.315 13 V C 0.911 176.978 176.094 -0.045 0.000 1.087 13 V CA 0.145 62.348 62.300 -0.162 0.000 0.982 13 V CB 1.537 33.096 31.823 -0.439 0.000 1.039 13 V HN 1.102 nan 8.190 nan 0.000 0.437 14 S N -0.073 115.642 115.700 0.025 0.000 2.446 14 S HA 0.036 4.506 4.470 -0.000 0.000 0.225 14 S C 0.597 175.234 174.600 0.062 0.000 1.016 14 S CA 1.082 59.306 58.200 0.039 0.000 0.943 14 S CB -0.203 63.024 63.200 0.046 0.000 0.786 14 S HN 0.929 nan 8.310 nan 0.000 0.508 15 D N 1.004 121.475 120.400 0.118 0.000 2.432 15 D HA 0.394 5.034 4.640 -0.000 0.000 0.265 15 D C 0.812 177.238 176.300 0.209 0.000 1.160 15 D CA -0.426 53.658 54.000 0.140 0.000 0.911 15 D CB 1.351 42.229 40.800 0.130 0.000 1.052 15 D HN 0.003 nan 8.370 nan 0.000 0.508 16 V N 2.794 122.788 119.914 0.135 0.000 2.407 16 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 16 V C 2.468 178.690 176.094 0.213 0.000 1.055 16 V CA 2.130 64.522 62.300 0.153 0.000 1.049 16 V CB -0.504 31.372 31.823 0.088 0.000 0.662 16 V HN 0.603 nan 8.190 nan 0.000 0.455 17 A N -0.007 122.908 122.820 0.158 0.000 1.898 17 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 17 A C 2.430 180.109 177.584 0.159 0.000 1.181 17 A CA 1.940 54.065 52.037 0.146 0.000 0.620 17 A CB -0.706 18.352 19.000 0.096 0.000 0.819 17 A HN 0.555 nan 8.150 nan 0.000 0.442 18 A N -1.526 121.384 122.820 0.150 0.000 1.902 18 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 18 A C 1.952 179.596 177.584 0.101 0.000 1.181 18 A CA 1.399 53.490 52.037 0.091 0.000 0.623 18 A CB -0.838 18.183 19.000 0.036 0.000 0.818 18 A HN 0.721 nan 8.150 nan 0.000 0.443 19 W N -0.158 121.154 121.300 0.019 0.000 2.358 19 W HA -0.077 4.583 4.660 0.000 0.000 0.303 19 W C 2.600 179.124 176.519 0.008 0.000 1.208 19 W CA 1.756 59.100 57.345 -0.000 0.000 1.274 19 W CB -0.171 29.256 29.460 -0.055 0.000 1.138 19 W HN 0.326 nan 8.180 nan 0.000 0.515 20 R N 0.049 120.744 120.500 0.325 0.000 2.083 20 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 20 R C 2.435 178.868 176.300 0.222 0.000 1.137 20 R CA 2.032 58.344 56.100 0.354 0.000 0.951 20 R CB -0.902 29.632 30.300 0.391 0.000 0.851 20 R HN 0.100 nan 8.270 nan 0.000 0.434 21 S N -0.376 115.425 115.700 0.169 0.000 2.368 21 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 21 S C 1.737 176.380 174.600 0.071 0.000 1.030 21 S CA 1.219 59.485 58.200 0.111 0.000 0.999 21 S CB -0.447 62.807 63.200 0.090 0.000 0.844 21 S HN 0.470 nan 8.310 nan 0.000 0.459 22 F N 2.041 121.935 119.950 -0.094 0.000 2.075 22 F HA 0.050 4.577 4.527 0.000 0.000 0.297 22 F C 1.879 177.591 175.800 -0.146 0.000 1.113 22 F CA 1.573 59.468 58.000 -0.175 0.000 1.218 22 F CB -0.480 38.310 39.000 -0.350 0.000 0.984 22 F HN 0.190 nan 8.300 nan 0.000 0.472 23 L N -0.210 120.917 121.223 -0.159 0.000 2.046 23 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 23 L C 2.556 179.361 176.870 -0.108 0.000 1.077 23 L CA 1.898 56.598 54.840 -0.235 0.000 0.747 23 L CB -1.232 40.569 42.059 -0.429 0.000 0.896 23 L HN 0.371 nan 8.230 nan 0.000 0.432 24 T N -3.693 110.864 114.554 0.005 0.000 2.814 24 T HA -0.122 4.228 4.350 -0.000 0.000 0.254 24 T C 1.787 176.503 174.700 0.028 0.000 1.037 24 T CA 0.532 62.693 62.100 0.102 0.000 1.143 24 T CB -0.248 68.733 68.868 0.188 0.000 0.866 24 T HN 0.297 nan 8.240 nan 0.000 0.431 25 Q N 0.345 120.135 119.800 -0.017 0.000 2.137 25 Q HA 0.080 4.420 4.340 -0.000 0.000 0.198 25 Q C 2.363 178.298 176.000 -0.108 0.000 0.960 25 Q CA 0.696 56.474 55.803 -0.042 0.000 0.847 25 Q CB 0.074 28.798 28.738 -0.022 0.000 0.915 25 Q HN 0.338 nan 8.270 nan 0.000 0.448 26 K N 0.527 120.787 120.400 -0.233 0.000 2.141 26 K HA 0.089 4.409 4.320 -0.000 0.000 0.202 26 K C 1.986 178.370 176.600 -0.359 0.000 1.045 26 K CA 0.705 56.788 56.287 -0.340 0.000 0.971 26 K CB 0.053 32.203 32.500 -0.585 0.000 0.795 26 K HN 0.178 nan 8.250 nan 0.000 0.459 27 L N -0.253 120.735 121.223 -0.392 0.000 2.477 27 L HA 0.152 4.492 4.340 -0.000 0.000 0.220 27 L C 0.981 177.977 176.870 0.210 0.000 1.106 27 L CA 0.600 55.326 54.840 -0.191 0.000 0.851 27 L CB -0.237 41.737 42.059 -0.141 0.000 0.994 27 L HN 0.413 nan 8.230 nan 0.000 0.462 28 G N 0.748 109.641 108.800 0.155 0.000 2.136 28 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 28 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 28 G C -0.037 175.129 174.900 0.444 0.000 0.989 28 G CA -0.259 45.011 45.100 0.284 0.000 0.682 28 G HN 0.109 nan 8.290 nan 0.000 0.522 29 L N -0.127 121.309 121.223 0.355 0.000 2.472 29 L HA 0.633 4.973 4.340 -0.000 0.000 0.260 29 L C 1.108 178.203 176.870 0.374 0.000 1.209 29 L CA -0.082 54.977 54.840 0.366 0.000 0.817 29 L CB 0.832 43.038 42.059 0.246 0.000 1.106 29 L HN 0.376 nan 8.230 nan 0.000 0.479 30 M N 1.824 121.678 119.600 0.424 0.000 2.157 30 M HA 0.251 4.731 4.480 -0.000 0.000 0.354 30 M C -0.183 176.262 176.300 0.242 0.000 1.170 30 M CA -0.362 55.086 55.300 0.246 0.000 1.060 30 M CB 0.796 33.492 32.600 0.161 0.000 1.615 30 M HN 0.541 nan 8.290 nan 0.000 0.460 31 E N 3.332 123.609 120.200 0.129 0.000 2.324 31 E HA 0.242 4.592 4.350 -0.000 0.000 0.271 31 E C -0.277 176.248 176.600 -0.125 0.000 1.028 31 E CA 0.005 56.344 56.400 -0.101 0.000 0.890 31 E CB 0.856 30.529 29.700 -0.045 0.000 1.004 31 E HN 0.810 nan 8.360 nan 0.000 0.431 32 A N 4.096 126.780 122.820 -0.226 0.000 2.574 32 A HA 0.491 4.811 4.320 -0.000 0.000 0.283 32 A C 0.550 178.048 177.584 -0.143 0.000 1.270 32 A CA 0.394 52.364 52.037 -0.110 0.000 0.945 32 A CB 0.010 18.999 19.000 -0.018 0.000 1.127 32 A HN 0.857 nan 8.150 nan 0.000 0.522 33 G N -1.130 107.554 108.800 -0.194 0.000 2.712 33 G HA2 0.102 4.062 3.960 -0.000 0.000 0.683 33 G HA3 0.102 4.062 3.960 -0.000 0.000 0.683 33 G C -0.469 174.312 174.900 -0.198 0.000 1.320 33 G CA -0.385 44.619 45.100 -0.160 0.000 0.847 33 G HN 0.759 nan 8.290 nan 0.000 0.553 34 T N 0.923 115.387 114.554 -0.151 0.000 2.824 34 T HA 0.856 5.206 4.350 -0.000 0.000 0.282 34 T C 0.576 175.192 174.700 -0.140 0.000 0.993 34 T CA 0.401 62.412 62.100 -0.149 0.000 0.967 34 T CB 1.755 70.559 68.868 -0.106 0.000 0.960 34 T HN 1.629 nan 8.240 nan 0.000 0.441 35 T N -1.712 112.741 114.554 -0.169 0.000 2.626 35 T HA 0.396 4.746 4.350 -0.000 0.000 0.279 35 T C 0.335 174.938 174.700 -0.161 0.000 0.983 35 T CA -0.629 61.373 62.100 -0.163 0.000 1.059 35 T CB 1.061 69.806 68.868 -0.204 0.000 1.396 35 T HN 0.448 nan 8.240 nan 0.000 0.519 36 D N -0.351 119.954 120.400 -0.157 0.000 2.363 36 D HA -0.039 4.601 4.640 -0.000 0.000 0.226 36 D C 1.069 177.256 176.300 -0.188 0.000 1.020 36 D CA 0.365 54.278 54.000 -0.145 0.000 0.892 36 D CB -0.420 40.306 40.800 -0.123 0.000 0.900 36 D HN 0.447 nan 8.370 nan 0.000 0.531 37 N N 0.295 118.838 118.700 -0.261 0.000 2.353 37 N HA 0.167 4.907 4.740 -0.000 0.000 0.185 37 N C 0.732 176.061 175.510 -0.302 0.000 1.098 37 N CA 0.868 53.704 53.050 -0.357 0.000 0.872 37 N CB 0.773 38.898 38.487 -0.602 0.000 0.970 37 N HN 0.371 nan 8.380 nan 0.000 0.467 38 G N -0.282 108.382 108.800 -0.226 0.000 2.466 38 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.316 38 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.316 38 G C -1.498 173.304 174.900 -0.163 0.000 1.270 38 G CA -0.640 44.368 45.100 -0.154 0.000 0.982 38 G HN 0.226 nan 8.290 nan 0.000 0.506 39 D N 0.745 121.094 120.400 -0.085 0.000 2.348 39 D HA 0.525 5.165 4.640 -0.000 0.000 0.253 39 D C 0.667 176.854 176.300 -0.189 0.000 1.161 39 D CA 0.306 54.230 54.000 -0.126 0.000 0.876 39 D CB 0.707 41.539 40.800 0.054 0.000 1.160 39 D HN 0.524 nan 8.370 nan 0.000 0.459 40 L N 3.102 124.093 121.223 -0.387 0.000 2.322 40 L HA 0.536 4.876 4.340 -0.000 0.000 0.279 40 L C -0.546 176.028 176.870 -0.493 0.000 1.036 40 L CA -0.801 53.881 54.840 -0.264 0.000 0.807 40 L CB 0.771 42.710 42.059 -0.200 0.000 1.226 40 L HN 0.230 nan 8.230 nan 0.000 0.433 41 F N 1.046 121.107 119.950 0.184 0.000 2.565 41 F HA 0.604 5.131 4.527 -0.000 0.000 0.313 41 F C 0.102 176.010 175.800 0.181 0.000 1.091 41 F CA -0.704 57.400 58.000 0.174 0.000 0.915 41 F CB 1.924 41.025 39.000 0.170 0.000 1.208 41 F HN 0.299 nan 8.300 nan 0.000 0.453 42 R N 2.425 123.117 120.500 0.321 0.000 2.832 42 R HA 0.704 5.044 4.340 -0.000 0.000 0.271 42 R C 0.266 176.657 176.300 0.152 0.000 0.996 42 R CA -0.760 55.472 56.100 0.220 0.000 0.977 42 R CB 2.158 32.615 30.300 0.262 0.000 1.168 42 R HN 0.847 nan 8.270 nan 0.000 0.482 43 I N -3.365 117.083 120.570 -0.202 0.000 4.670 43 I HA 0.344 4.514 4.170 -0.000 0.000 0.339 43 I C -0.544 175.002 176.117 -0.951 0.000 1.310 43 I CA -0.322 60.549 61.300 -0.714 0.000 1.288 43 I CB 0.604 38.060 38.000 -0.906 0.000 1.427 43 I HN 0.515 nan 8.210 nan 0.000 0.494 44 D N 0.661 120.724 120.400 -0.562 0.000 3.557 44 D HA 0.129 4.769 4.640 -0.000 0.000 0.331 44 D C 0.850 177.038 176.300 -0.186 0.000 1.442 44 D CA 0.499 54.261 54.000 -0.397 0.000 0.971 44 D CB 0.126 40.785 40.800 -0.234 0.000 1.423 44 D HN -0.096 nan 8.370 nan 0.000 0.604 45 S N -1.477 114.102 115.700 -0.201 0.000 2.453 45 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 45 S C 0.896 175.303 174.600 -0.323 0.000 1.005 45 S CA 0.030 58.019 58.200 -0.353 0.000 0.949 45 S CB -0.414 62.300 63.200 -0.811 0.000 0.774 45 S HN 0.352 nan 8.310 nan 0.000 0.510 46 R N 1.390 121.759 120.500 -0.219 0.000 2.679 46 R HA 0.339 4.679 4.340 -0.000 0.000 0.268 46 R C 1.680 177.926 176.300 -0.090 0.000 1.044 46 R CA 0.498 56.498 56.100 -0.166 0.000 1.105 46 R CB -0.243 29.953 30.300 -0.173 0.000 0.989 46 R HN 0.363 nan 8.270 nan 0.000 0.447 47 A N 3.737 126.533 122.820 -0.040 0.000 1.986 47 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 47 A C 0.360 178.081 177.584 0.227 0.000 1.171 47 A CA 1.617 53.709 52.037 0.091 0.000 0.640 47 A CB -0.268 18.826 19.000 0.155 0.000 0.811 47 A HN 0.774 nan 8.150 nan 0.000 0.451 48 W N -4.446 116.830 121.300 -0.040 0.000 3.298 48 W HA 0.640 5.300 4.660 -0.000 0.000 0.302 48 W C -0.608 175.917 176.519 0.010 0.000 1.255 48 W CA -0.756 56.578 57.345 -0.018 0.000 1.196 48 W CB 0.384 29.813 29.460 -0.052 0.000 1.364 48 W HN -0.170 nan 8.180 nan 0.000 0.566 49 R N 0.920 121.442 120.500 0.037 0.000 2.470 49 R HA 0.421 4.761 4.340 -0.000 0.000 0.210 49 R C 0.126 176.501 176.300 0.125 0.000 0.873 49 R CA 0.222 56.248 56.100 -0.125 0.000 1.015 49 R CB 1.130 31.393 30.300 -0.061 0.000 1.348 49 R HN 0.489 nan 8.270 nan 0.000 0.650 50 I N 1.012 121.828 120.570 0.409 0.000 2.498 50 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 50 I C -0.745 175.720 176.117 0.580 0.000 1.032 50 I CA -0.992 60.576 61.300 0.447 0.000 1.073 50 I CB 2.190 40.391 38.000 0.334 0.000 1.251 50 I HN -0.089 nan 8.210 nan 0.000 0.426 51 A N 6.207 129.265 122.820 0.395 0.000 2.342 51 A HA 0.822 5.142 4.320 -0.000 0.000 0.323 51 A C -0.965 176.678 177.584 0.099 0.000 1.125 51 A CA -0.513 51.613 52.037 0.148 0.000 0.785 51 A CB 1.545 20.457 19.000 -0.146 0.000 1.221 51 A HN 0.421 nan 8.150 nan 0.000 0.463 52 V N 3.212 123.197 119.914 0.119 0.000 2.409 52 V HA 0.414 4.534 4.120 -0.000 0.000 0.291 52 V C -0.261 175.814 176.094 -0.032 0.000 1.020 52 V CA -0.305 61.996 62.300 0.002 0.000 0.848 52 V CB 1.156 33.027 31.823 0.080 0.000 0.990 52 V HN 1.030 nan 8.190 nan 0.000 0.430 53 Q N 2.445 122.193 119.800 -0.086 0.000 2.399 53 Q HA 0.510 4.850 4.340 -0.000 0.000 0.276 53 Q C -0.751 175.204 176.000 -0.074 0.000 1.098 53 Q CA -0.886 54.880 55.803 -0.062 0.000 0.827 53 Q CB 2.188 30.903 28.738 -0.039 0.000 1.386 53 Q HN 0.570 nan 8.270 nan 0.000 0.443 54 Q N 0.660 120.433 119.800 -0.046 0.000 2.314 54 Q HA 0.515 4.855 4.340 -0.000 0.000 0.258 54 Q C -0.784 175.194 176.000 -0.037 0.000 0.954 54 Q CA 0.286 56.067 55.803 -0.036 0.000 0.890 54 Q CB 1.050 29.777 28.738 -0.018 0.000 1.210 54 Q HN 0.847 nan 8.270 nan 0.000 0.410 55 G N 2.665 111.443 108.800 -0.036 0.000 2.547 55 G HA2 0.228 4.188 3.960 -0.000 0.000 0.291 55 G HA3 0.228 4.188 3.960 -0.000 0.000 0.291 55 G C -0.282 174.609 174.900 -0.016 0.000 1.471 55 G CA -0.495 44.589 45.100 -0.027 0.000 0.798 55 G HN 0.511 nan 8.290 nan 0.000 0.504 56 E N 0.204 120.399 120.200 -0.007 0.000 2.170 56 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 56 E C 2.789 179.395 176.600 0.009 0.000 0.981 56 E CA 1.301 57.703 56.400 0.003 0.000 0.830 56 E CB -0.283 29.419 29.700 0.005 0.000 0.775 56 E HN 0.657 nan 8.360 nan 0.000 0.470 57 V N -0.040 119.876 119.914 0.004 0.000 2.594 57 V HA -0.133 3.987 4.120 -0.000 0.000 0.253 57 V C 0.310 176.420 176.094 0.027 0.000 1.069 57 V CA 1.218 63.526 62.300 0.012 0.000 1.082 57 V CB -0.673 31.152 31.823 0.004 0.000 0.680 57 V HN 0.047 nan 8.190 nan 0.000 0.469 58 D N 1.445 121.858 120.400 0.022 0.000 2.812 58 D HA -0.139 4.501 4.640 -0.000 0.000 0.237 58 D C -0.168 176.188 176.300 0.094 0.000 1.162 58 D CA 1.618 55.653 54.000 0.059 0.000 0.740 58 D CB -0.957 39.895 40.800 0.087 0.000 1.000 58 D HN 0.882 nan 8.370 nan 0.000 0.416 59 D N -0.841 119.602 120.400 0.071 0.000 2.779 59 D HA 0.271 4.911 4.640 -0.000 0.000 0.331 59 D C -1.092 175.230 176.300 0.036 0.000 1.331 59 D CA -0.690 53.373 54.000 0.106 0.000 0.866 59 D CB 0.690 41.515 40.800 0.041 0.000 1.409 59 D HN 0.030 nan 8.370 nan 0.000 0.486 60 L N 1.349 122.508 121.223 -0.106 0.000 2.462 60 L HA 0.529 4.869 4.340 -0.000 0.000 0.272 60 L C 0.898 177.529 176.870 -0.397 0.000 1.166 60 L CA 0.599 55.111 54.840 -0.548 0.000 0.880 60 L CB 0.650 42.334 42.059 -0.625 0.000 1.142 60 L HN 0.520 nan 8.230 nan 0.000 0.473 61 A N 5.599 128.131 122.820 -0.481 0.000 1.956 61 A HA 0.329 4.649 4.320 -0.000 0.000 0.212 61 A C 0.185 177.734 177.584 -0.059 0.000 1.188 61 A CA 0.964 52.876 52.037 -0.210 0.000 0.675 61 A CB -0.245 18.695 19.000 -0.101 0.000 0.845 61 A HN 0.808 nan 8.150 nan 0.000 0.455 62 F N -4.606 115.202 119.950 -0.236 0.000 2.744 62 F HA 0.737 5.264 4.527 -0.000 0.000 0.311 62 F C -0.789 174.916 175.800 -0.159 0.000 1.144 62 F CA -1.154 56.756 58.000 -0.149 0.000 0.938 62 F CB 0.775 39.740 39.000 -0.058 0.000 1.292 62 F HN 0.183 nan 8.300 nan 0.000 0.444 63 A N 0.657 123.529 122.820 0.087 0.000 2.414 63 A HA 0.886 5.206 4.320 -0.000 0.000 0.306 63 A C -0.705 176.837 177.584 -0.069 0.000 1.054 63 A CA -0.490 51.520 52.037 -0.044 0.000 0.724 63 A CB 1.417 20.390 19.000 -0.047 0.000 1.267 63 A HN 1.753 nan 8.150 nan 0.000 0.418 64 G N 0.412 108.991 108.800 -0.368 0.000 2.478 64 G HA2 0.570 4.530 3.960 -0.000 0.000 0.317 64 G HA3 0.570 4.530 3.960 -0.000 0.000 0.317 64 G C -1.241 173.364 174.900 -0.492 0.000 1.259 64 G CA -0.267 44.460 45.100 -0.621 0.000 0.933 64 G HN 0.523 nan 8.290 nan 0.000 0.478 65 Y N 0.610 120.924 120.300 0.023 0.000 2.342 65 Y HA 0.384 4.934 4.550 -0.000 0.000 0.334 65 Y C 0.682 176.416 175.900 -0.278 0.000 1.067 65 Y CA -0.625 57.464 58.100 -0.020 0.000 1.128 65 Y CB 2.129 40.641 38.460 0.087 0.000 1.200 65 Y HN 0.549 nan 8.280 nan 0.000 0.464 66 E N 3.293 123.347 120.200 -0.242 0.000 2.197 66 E HA 0.512 4.862 4.350 -0.000 0.000 0.281 66 E C -1.196 175.219 176.600 -0.308 0.000 0.995 66 E CA -0.799 55.221 56.400 -0.634 0.000 0.808 66 E CB 1.065 30.502 29.700 -0.438 0.000 1.093 66 E HN 0.519 nan 8.360 nan 0.000 0.394 67 V N 1.184 120.925 119.914 -0.289 0.000 2.975 67 V HA 0.646 4.766 4.120 -0.000 0.000 0.318 67 V C 0.969 177.009 176.094 -0.090 0.000 1.077 67 V CA 0.076 62.289 62.300 -0.143 0.000 1.000 67 V CB 1.234 32.996 31.823 -0.103 0.000 1.066 67 V HN 0.828 nan 8.190 nan 0.000 0.452 68 A N 1.319 124.096 122.820 -0.072 0.000 1.930 68 A HA 0.188 4.508 4.320 -0.000 0.000 0.217 68 A C 0.759 178.337 177.584 -0.010 0.000 1.175 68 A CA 1.811 53.827 52.037 -0.035 0.000 0.627 68 A CB -0.835 18.138 19.000 -0.046 0.000 0.815 68 A HN 1.258 nan 8.150 nan 0.000 0.443 69 D N -5.050 115.285 120.400 -0.108 0.000 2.851 69 D HA 0.494 5.134 4.640 -0.000 0.000 0.339 69 D C 0.533 176.399 176.300 -0.723 0.000 1.347 69 D CA 0.032 53.861 54.000 -0.285 0.000 0.888 69 D CB 0.481 41.170 40.800 -0.184 0.000 1.431 69 D HN 0.077 nan 8.370 nan 0.000 0.509 70 A N -0.140 122.041 122.820 -1.064 0.000 1.972 70 A HA 0.175 4.495 4.320 -0.000 0.000 0.219 70 A C 2.091 179.432 177.584 -0.406 0.000 1.169 70 A CA 2.687 54.147 52.037 -0.962 0.000 0.635 70 A CB -1.292 17.345 19.000 -0.605 0.000 0.810 70 A HN 0.747 nan 8.150 nan 0.000 0.446 71 A N -0.458 122.192 122.820 -0.283 0.000 1.898 71 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 71 A C 2.407 179.898 177.584 -0.154 0.000 1.181 71 A CA 1.808 53.743 52.037 -0.169 0.000 0.620 71 A CB -1.341 17.583 19.000 -0.127 0.000 0.819 71 A HN 0.711 nan 8.150 nan 0.000 0.442 72 G N -0.284 108.413 108.800 -0.172 0.000 2.422 72 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 72 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 72 G C 1.472 176.302 174.900 -0.117 0.000 1.146 72 G CA 1.199 46.218 45.100 -0.136 0.000 0.769 72 G HN 0.446 nan 8.290 nan 0.000 0.547 73 L N 1.368 122.513 121.223 -0.130 0.000 2.046 73 L HA 0.158 4.498 4.340 -0.000 0.000 0.208 73 L C 3.079 179.922 176.870 -0.046 0.000 1.077 73 L CA 2.083 56.897 54.840 -0.044 0.000 0.747 73 L CB -0.778 41.297 42.059 0.027 0.000 0.896 73 L HN 0.233 nan 8.230 nan 0.000 0.432 74 A N -1.159 121.617 122.820 -0.075 0.000 1.908 74 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 74 A C 2.182 179.725 177.584 -0.068 0.000 1.181 74 A CA 1.916 53.917 52.037 -0.060 0.000 0.627 74 A CB -0.610 18.349 19.000 -0.068 0.000 0.818 74 A HN 0.652 nan 8.150 nan 0.000 0.445 75 Q N -1.366 118.384 119.800 -0.083 0.000 2.061 75 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 75 Q C 2.227 178.166 176.000 -0.102 0.000 0.984 75 Q CA 1.635 57.385 55.803 -0.089 0.000 0.846 75 Q CB -0.302 28.378 28.738 -0.096 0.000 0.902 75 Q HN 0.547 nan 8.270 nan 0.000 0.421 76 M N -0.048 119.489 119.600 -0.106 0.000 2.117 76 M HA -0.106 4.374 4.480 -0.000 0.000 0.262 76 M C 2.304 178.514 176.300 -0.151 0.000 1.065 76 M CA 1.465 56.685 55.300 -0.134 0.000 1.114 76 M CB -1.311 31.222 32.600 -0.111 0.000 1.361 76 M HN 0.243 nan 8.290 nan 0.000 0.408 77 A N 0.138 122.896 122.820 -0.104 0.000 1.908 77 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 77 A C 2.004 179.527 177.584 -0.103 0.000 1.181 77 A CA 2.349 54.328 52.037 -0.097 0.000 0.627 77 A CB -1.029 17.948 19.000 -0.039 0.000 0.818 77 A HN 0.491 nan 8.150 nan 0.000 0.445 78 D N -0.780 119.567 120.400 -0.088 0.000 2.097 78 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 78 D C 1.975 178.217 176.300 -0.098 0.000 0.989 78 D CA 1.730 55.682 54.000 -0.080 0.000 0.827 78 D CB -0.141 40.617 40.800 -0.070 0.000 0.966 78 D HN 0.443 nan 8.370 nan 0.000 0.456 79 K N -0.487 119.841 120.400 -0.120 0.000 2.063 79 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 79 K C 2.252 178.759 176.600 -0.156 0.000 1.048 79 K CA 0.969 57.174 56.287 -0.136 0.000 0.928 79 K CB -0.126 32.278 32.500 -0.159 0.000 0.713 79 K HN 0.209 nan 8.250 nan 0.000 0.442 80 L N 0.629 121.734 121.223 -0.197 0.000 2.056 80 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 80 L C 2.366 179.158 176.870 -0.130 0.000 1.078 80 L CA 1.365 56.075 54.840 -0.217 0.000 0.749 80 L CB -0.283 41.558 42.059 -0.363 0.000 0.901 80 L HN 0.109 nan 8.230 nan 0.000 0.433 81 K N -0.470 119.866 120.400 -0.107 0.000 2.026 81 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 81 K C 2.141 178.707 176.600 -0.057 0.000 1.048 81 K CA 1.115 57.361 56.287 -0.067 0.000 0.929 81 K CB -0.172 32.296 32.500 -0.055 0.000 0.713 81 K HN 0.241 nan 8.250 nan 0.000 0.439 82 Q N -0.162 119.599 119.800 -0.065 0.000 2.297 82 Q HA -0.092 4.248 4.340 -0.000 0.000 0.208 82 Q C 1.716 177.685 176.000 -0.052 0.000 0.981 82 Q CA 1.212 56.982 55.803 -0.055 0.000 0.876 82 Q CB -0.048 28.654 28.738 -0.060 0.000 0.921 82 Q HN 0.325 nan 8.270 nan 0.000 0.446 83 A N -0.754 122.030 122.820 -0.059 0.000 2.275 83 A HA 0.380 4.700 4.320 -0.000 0.000 0.212 83 A C 1.378 178.946 177.584 -0.026 0.000 1.201 83 A CA 0.799 52.810 52.037 -0.044 0.000 0.843 83 A CB 0.069 19.038 19.000 -0.053 0.000 0.873 83 A HN 0.361 nan 8.150 nan 0.000 0.492 84 G N -0.535 108.247 108.800 -0.030 0.000 2.137 84 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.237 84 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.237 84 G C -0.072 174.820 174.900 -0.014 0.000 1.002 84 G CA 0.156 45.243 45.100 -0.021 0.000 0.702 84 G HN 0.306 nan 8.290 nan 0.000 0.515 85 I N 1.093 121.655 120.570 -0.013 0.000 2.396 85 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 85 I C 1.059 177.181 176.117 0.009 0.000 0.999 85 I CA -0.647 60.659 61.300 0.009 0.000 1.310 85 I CB 1.158 39.174 38.000 0.027 0.000 1.404 85 I HN 0.353 nan 8.210 nan 0.000 0.496 86 A N 7.321 130.164 122.820 0.037 0.000 2.395 86 A HA 0.484 4.804 4.320 -0.000 0.000 0.286 86 A C -0.116 177.525 177.584 0.095 0.000 1.193 86 A CA -0.250 51.815 52.037 0.047 0.000 0.852 86 A CB -0.091 18.934 19.000 0.042 0.000 1.118 86 A HN 0.477 nan 8.150 nan 0.000 0.524 87 V N 2.831 122.785 119.914 0.067 0.000 2.581 87 V HA 0.587 4.707 4.120 -0.000 0.000 0.303 87 V C 0.268 176.420 176.094 0.097 0.000 1.041 87 V CA -0.416 61.948 62.300 0.107 0.000 0.907 87 V CB 2.027 33.859 31.823 0.016 0.000 0.994 87 V HN 0.853 nan 8.190 nan 0.000 0.442 88 T N 1.992 116.625 114.554 0.132 0.000 2.824 88 T HA 0.340 4.690 4.350 -0.000 0.000 0.282 88 T C -0.031 174.730 174.700 0.102 0.000 0.993 88 T CA -0.402 61.753 62.100 0.093 0.000 0.967 88 T CB 1.336 70.251 68.868 0.079 0.000 0.960 88 T HN 0.694 nan 8.240 nan 0.000 0.441 89 T N 3.083 117.683 114.554 0.077 0.000 2.752 89 T HA 0.374 4.724 4.350 -0.000 0.000 0.295 89 T C 1.130 175.873 174.700 0.072 0.000 0.923 89 T CA -0.585 61.565 62.100 0.082 0.000 1.112 89 T CB 0.418 69.326 68.868 0.065 0.000 0.884 89 T HN 0.754 nan 8.240 nan 0.000 0.525 90 G N 3.577 112.427 108.800 0.084 0.000 2.353 90 G HA2 0.203 4.163 3.960 -0.000 0.000 0.239 90 G HA3 0.203 4.163 3.960 -0.000 0.000 0.239 90 G C 0.268 175.191 174.900 0.039 0.000 1.295 90 G CA -0.660 44.473 45.100 0.055 0.000 0.884 90 G HN 0.830 nan 8.290 nan 0.000 0.537 91 D N 1.150 121.560 120.400 0.017 0.000 2.383 91 D HA 0.300 4.940 4.640 -0.000 0.000 0.248 91 D C 1.489 177.790 176.300 0.002 0.000 1.170 91 D CA 0.029 54.035 54.000 0.010 0.000 0.977 91 D CB 1.312 42.112 40.800 0.000 0.000 1.120 91 D HN 0.331 nan 8.370 nan 0.000 0.481 92 A N 1.418 124.240 122.820 0.002 0.000 1.958 92 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 92 A C 2.292 179.864 177.584 -0.020 0.000 1.178 92 A CA 2.599 54.633 52.037 -0.005 0.000 0.642 92 A CB -1.010 17.989 19.000 -0.002 0.000 0.816 92 A HN 0.652 nan 8.150 nan 0.000 0.453 93 S N -1.010 114.675 115.700 -0.026 0.000 2.368 93 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 93 S C 1.914 176.479 174.600 -0.058 0.000 1.030 93 S CA 1.597 59.772 58.200 -0.041 0.000 0.999 93 S CB -0.410 62.766 63.200 -0.041 0.000 0.844 93 S HN 0.510 nan 8.310 nan 0.000 0.459 94 L N 1.741 122.931 121.223 -0.055 0.000 2.056 94 L HA 0.233 4.573 4.340 -0.000 0.000 0.207 94 L C 2.543 179.370 176.870 -0.071 0.000 1.078 94 L CA 1.957 56.750 54.840 -0.078 0.000 0.749 94 L CB -1.284 40.735 42.059 -0.067 0.000 0.901 94 L HN 0.333 nan 8.230 nan 0.000 0.433 95 A N -0.326 122.472 122.820 -0.036 0.000 1.908 95 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 95 A C 2.421 179.980 177.584 -0.042 0.000 1.181 95 A CA 1.874 53.896 52.037 -0.025 0.000 0.627 95 A CB -0.540 18.454 19.000 -0.011 0.000 0.818 95 A HN 0.503 nan 8.150 nan 0.000 0.445 96 R N -1.144 119.328 120.500 -0.048 0.000 2.092 96 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 96 R C 2.510 178.761 176.300 -0.081 0.000 1.119 96 R CA 1.372 57.441 56.100 -0.052 0.000 0.970 96 R CB -0.296 29.976 30.300 -0.047 0.000 0.864 96 R HN 0.587 nan 8.270 nan 0.000 0.440 97 R N 0.709 121.142 120.500 -0.111 0.000 2.096 97 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 97 R C 1.790 177.955 176.300 -0.224 0.000 1.127 97 R CA 1.209 57.206 56.100 -0.173 0.000 0.968 97 R CB 0.137 30.324 30.300 -0.189 0.000 0.861 97 R HN 0.025 nan 8.270 nan 0.000 0.440 98 R N -0.643 119.762 120.500 -0.158 0.000 2.240 98 R HA 0.074 4.414 4.340 -0.000 0.000 0.203 98 R C 1.034 177.401 176.300 0.112 0.000 1.011 98 R CA 0.895 56.946 56.100 -0.082 0.000 1.007 98 R CB -0.074 30.166 30.300 -0.101 0.000 0.911 98 R HN 0.527 nan 8.270 nan 0.000 0.468 99 G N 1.383 110.201 108.800 0.029 0.000 2.160 99 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 99 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 99 G C 0.233 175.149 174.900 0.027 0.000 1.022 99 G CA 0.474 45.611 45.100 0.061 0.000 0.741 99 G HN 0.316 nan 8.290 nan 0.000 0.508 100 V N -4.224 115.684 119.914 -0.009 0.000 3.096 100 V HA 0.909 5.029 4.120 -0.000 0.000 0.319 100 V C 1.156 177.199 176.094 -0.084 0.000 1.103 100 V CA 0.442 62.728 62.300 -0.024 0.000 1.016 100 V CB 1.442 33.275 31.823 0.016 0.000 1.090 100 V HN 0.148 nan 8.190 nan 0.000 0.449 101 T N 0.874 115.292 114.554 -0.226 0.000 2.976 101 T HA 0.415 4.765 4.350 -0.000 0.000 0.257 101 T C 0.673 175.166 174.700 -0.345 0.000 1.051 101 T CA 1.160 63.050 62.100 -0.350 0.000 1.141 101 T CB -0.030 68.502 68.868 -0.560 0.000 0.881 101 T HN 1.354 nan 8.240 nan 0.000 0.461 102 G N 0.767 109.312 108.800 -0.425 0.000 2.742 102 G HA2 0.631 4.591 3.960 -0.000 0.000 0.296 102 G HA3 0.631 4.591 3.960 -0.000 0.000 0.296 102 G C -1.914 173.073 174.900 0.145 0.000 1.436 102 G CA -0.889 44.195 45.100 -0.028 0.000 0.928 102 G HN 0.455 nan 8.290 nan 0.000 0.520 103 L N -0.223 121.115 121.223 0.192 0.000 2.622 103 L HA 0.910 5.250 4.340 -0.000 0.000 0.258 103 L C -1.250 175.747 176.870 0.211 0.000 0.996 103 L CA -1.403 53.588 54.840 0.252 0.000 0.858 103 L CB 2.268 44.488 42.059 0.269 0.000 1.449 103 L HN 0.754 nan 8.230 nan 0.000 0.411 104 I N -0.479 120.241 120.570 0.251 0.000 2.689 104 I HA 0.862 5.032 4.170 -0.000 0.000 0.299 104 I C -0.413 175.905 176.117 0.335 0.000 1.059 104 I CA -0.402 61.047 61.300 0.248 0.000 1.055 104 I CB 2.320 40.454 38.000 0.224 0.000 1.243 104 I HN 0.811 nan 8.210 nan 0.000 0.425 105 T N 1.700 116.435 114.554 0.302 0.000 2.908 105 T HA 0.879 5.229 4.350 -0.000 0.000 0.290 105 T C -0.626 174.313 174.700 0.399 0.000 1.034 105 T CA -0.570 61.673 62.100 0.239 0.000 1.010 105 T CB 1.960 70.878 68.868 0.084 0.000 1.068 105 T HN 0.925 nan 8.240 nan 0.000 0.481 106 F N -1.725 118.282 119.950 0.096 0.000 3.332 106 F HA 0.830 5.357 4.527 -0.000 0.000 0.327 106 F C -1.668 174.183 175.800 0.085 0.000 1.128 106 F CA -1.560 56.489 58.000 0.081 0.000 0.854 106 F CB 0.542 39.602 39.000 0.101 0.000 1.500 106 F HN 0.912 nan 8.300 nan 0.000 0.485 107 A N 0.573 123.458 122.820 0.107 0.000 2.454 107 A HA 0.655 4.975 4.320 -0.000 0.000 0.302 107 A C -1.464 176.089 177.584 -0.053 0.000 1.079 107 A CA -0.277 51.735 52.037 -0.042 0.000 0.731 107 A CB 1.182 20.159 19.000 -0.039 0.000 1.299 107 A HN 0.964 nan 8.150 nan 0.000 0.413 108 D N 0.763 121.077 120.400 -0.143 0.000 2.377 108 D HA 0.291 4.931 4.640 -0.000 0.000 0.245 108 D C -2.001 173.919 176.300 -0.632 0.000 1.196 108 D CA -1.603 52.090 54.000 -0.511 0.000 0.962 108 D CB -0.014 40.721 40.800 -0.109 0.000 1.127 108 D HN 0.089 nan 8.370 nan 0.000 0.471 109 P HA -0.074 nan 4.420 nan 0.000 0.219 109 P C 0.116 176.818 177.300 -0.997 0.000 1.144 109 P CA 1.191 63.679 63.100 -1.020 0.000 0.806 109 P CB -0.119 30.799 31.700 -1.303 0.000 0.771 110 F N -2.741 117.136 119.950 -0.121 0.000 2.791 110 F HA 0.470 4.997 4.527 -0.000 0.000 0.308 110 F C 1.555 177.333 175.800 -0.035 0.000 1.138 110 F CA 0.017 57.986 58.000 -0.052 0.000 1.294 110 F CB -0.001 38.991 39.000 -0.014 0.000 0.975 110 F HN -0.084 nan 8.300 nan 0.000 0.512 111 G N 0.953 109.757 108.800 0.007 0.000 2.176 111 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.253 111 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.253 111 G C -0.145 174.768 174.900 0.022 0.000 0.979 111 G CA -0.209 44.899 45.100 0.014 0.000 0.641 111 G HN 0.285 nan 8.290 nan 0.000 0.530 112 L N 2.208 123.457 121.223 0.044 0.000 2.313 112 L HA 0.648 4.988 4.340 -0.000 0.000 0.282 112 L C -2.026 174.848 176.870 0.007 0.000 1.092 112 L CA -2.139 52.725 54.840 0.040 0.000 0.831 112 L CB 0.564 42.679 42.059 0.092 0.000 1.159 112 L HN -0.103 nan 8.230 nan 0.000 0.442 113 P HA 0.229 nan 4.420 nan 0.000 0.271 113 P C -1.081 176.189 177.300 -0.050 0.000 1.226 113 P CA 0.224 63.304 63.100 -0.034 0.000 0.765 113 P CB 0.614 32.330 31.700 0.025 0.000 0.835 114 L N 3.249 124.313 121.223 -0.264 0.000 2.341 114 L HA 0.558 4.898 4.340 -0.000 0.000 0.267 114 L C 0.330 176.941 176.870 -0.432 0.000 1.009 114 L CA -0.689 53.955 54.840 -0.326 0.000 0.819 114 L CB 2.268 44.038 42.059 -0.481 0.000 1.323 114 L HN 0.276 nan 8.230 nan 0.000 0.425 115 E N 2.340 122.492 120.200 -0.080 0.000 2.314 115 E HA 0.588 4.938 4.350 -0.000 0.000 0.272 115 E C -1.396 175.390 176.600 0.310 0.000 0.884 115 E CA -0.593 55.883 56.400 0.126 0.000 0.753 115 E CB 3.321 33.147 29.700 0.211 0.000 1.213 115 E HN 0.369 nan 8.360 nan 0.000 0.432 116 I N 3.193 124.021 120.570 0.431 0.000 2.436 116 I HA 0.423 4.593 4.170 -0.000 0.000 0.289 116 I C -0.980 175.333 176.117 0.326 0.000 1.010 116 I CA -0.850 60.666 61.300 0.360 0.000 1.098 116 I CB 0.805 39.016 38.000 0.352 0.000 1.266 116 I HN 0.567 nan 8.210 nan 0.000 0.434 117 Y N 5.883 126.286 120.300 0.171 0.000 2.677 117 Y HA 0.769 5.319 4.550 -0.000 0.000 0.334 117 Y C -1.506 174.530 175.900 0.227 0.000 1.154 117 Y CA -1.386 56.826 58.100 0.187 0.000 1.070 117 Y CB 1.300 39.859 38.460 0.165 0.000 1.294 117 Y HN 0.504 nan 8.280 nan 0.000 0.475 118 Y N -1.244 119.138 120.300 0.136 0.000 2.588 118 Y HA 0.705 5.255 4.550 -0.000 0.000 0.343 118 Y C 0.156 176.201 175.900 0.242 0.000 1.065 118 Y CA -1.624 56.505 58.100 0.048 0.000 1.038 118 Y CB 1.782 40.242 38.460 -0.001 0.000 1.297 118 Y HN 1.440 nan 8.280 nan 0.000 0.467 119 G N 0.842 109.723 108.800 0.134 0.000 2.324 119 G HA2 0.133 4.093 3.960 -0.000 0.000 0.292 119 G HA3 0.133 4.093 3.960 -0.000 0.000 0.292 119 G C 0.084 175.023 174.900 0.066 0.000 1.079 119 G CA -0.000 45.118 45.100 0.031 0.000 1.026 119 G HN 1.454 nan 8.290 nan 0.000 0.506 120 A N 0.018 122.953 122.820 0.191 0.000 2.327 120 A HA 0.788 5.108 4.320 -0.000 0.000 0.255 120 A C 1.009 178.624 177.584 0.052 0.000 1.099 120 A CA 0.622 52.726 52.037 0.112 0.000 0.801 120 A CB 0.545 19.629 19.000 0.140 0.000 1.062 120 A HN 1.263 nan 8.150 nan 0.000 0.496 121 S N 1.008 116.719 115.700 0.018 0.000 2.499 121 S HA 0.349 4.819 4.470 -0.000 0.000 0.279 121 S C -0.286 174.303 174.600 -0.018 0.000 1.219 121 S CA -0.512 57.700 58.200 0.021 0.000 1.062 121 S CB 0.597 63.822 63.200 0.042 0.000 0.978 121 S HN 0.629 nan 8.310 nan 0.000 0.489 122 E N 1.634 121.822 120.200 -0.019 0.000 2.214 122 E HA 0.394 4.744 4.350 -0.000 0.000 0.274 122 E C -0.327 176.215 176.600 -0.097 0.000 0.977 122 E CA -0.608 55.712 56.400 -0.133 0.000 0.827 122 E CB 1.839 31.485 29.700 -0.090 0.000 1.130 122 E HN 0.466 nan 8.360 nan 0.000 0.394 123 V N -0.069 119.728 119.914 -0.196 0.000 2.502 123 V HA 0.262 4.382 4.120 -0.000 0.000 0.261 123 V C 0.458 176.522 176.094 -0.049 0.000 0.996 123 V CA -0.485 61.781 62.300 -0.057 0.000 1.095 123 V CB -0.887 30.931 31.823 -0.009 0.000 1.325 123 V HN 0.570 nan 8.190 nan 0.000 0.574 124 F N 1.769 121.756 119.950 0.061 0.000 2.269 124 F HA -0.072 4.455 4.527 -0.000 0.000 0.301 124 F C 2.559 178.395 175.800 0.060 0.000 1.082 124 F CA 1.767 59.805 58.000 0.063 0.000 1.360 124 F CB 0.209 39.241 39.000 0.053 0.000 1.041 124 F HN 0.536 nan 8.300 nan 0.000 0.512 125 E N 1.263 121.590 120.200 0.211 0.000 2.418 125 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 125 E C 0.046 176.706 176.600 0.100 0.000 1.026 125 E CA 0.786 57.267 56.400 0.136 0.000 0.862 125 E CB -0.368 29.395 29.700 0.103 0.000 0.799 125 E HN 0.328 nan 8.360 nan 0.000 0.518 126 K N 2.839 123.296 120.400 0.094 0.000 2.533 126 K HA 0.295 4.615 4.320 -0.000 0.000 0.207 126 K C -2.477 174.180 176.600 0.095 0.000 1.052 126 K CA -2.018 54.313 56.287 0.073 0.000 1.030 126 K CB 1.397 33.930 32.500 0.054 0.000 1.522 126 K HN 0.056 nan 8.250 nan 0.000 0.543 127 P HA -0.156 nan 4.420 nan 0.000 0.262 127 P C -0.245 177.144 177.300 0.148 0.000 1.182 127 P CA -0.081 63.106 63.100 0.145 0.000 0.761 127 P CB 0.335 32.109 31.700 0.124 0.000 0.795 128 F N 5.088 125.078 119.950 0.066 0.000 2.602 128 F HA 0.161 4.688 4.527 -0.000 0.000 0.385 128 F C -0.290 175.561 175.800 0.086 0.000 1.063 128 F CA 0.014 58.058 58.000 0.075 0.000 1.233 128 F CB 0.128 39.182 39.000 0.090 0.000 1.067 128 F HN 0.191 nan 8.300 nan 0.000 0.564 129 L N 9.973 130.752 121.223 -0.740 0.000 2.446 129 L HA 0.551 4.891 4.340 -0.000 0.000 0.268 129 L C -2.519 173.871 176.870 -0.801 0.000 0.975 129 L CA -2.316 52.170 54.840 -0.590 0.000 0.848 129 L CB 1.264 43.180 42.059 -0.239 0.000 1.225 129 L HN 0.415 nan 8.230 nan 0.000 0.410 130 P HA 0.155 nan 4.420 nan 0.000 0.269 130 P C 0.508 177.749 177.300 -0.098 0.000 1.215 130 P CA -0.087 62.820 63.100 -0.322 0.000 0.780 130 P CB 1.021 32.744 31.700 0.039 0.000 0.898 131 G N 0.673 109.493 108.800 0.033 0.000 2.744 131 G HA2 0.297 4.257 3.960 -0.000 0.000 0.211 131 G HA3 0.297 4.257 3.960 -0.000 0.000 0.211 131 G C 0.435 175.351 174.900 0.027 0.000 1.143 131 G CA 0.579 45.703 45.100 0.040 0.000 0.788 131 G HN 0.864 nan 8.290 nan 0.000 0.534 132 A N -1.189 121.655 122.820 0.039 0.000 2.593 132 A HA 0.783 5.103 4.320 -0.000 0.000 0.290 132 A C -0.323 177.261 177.584 0.001 0.000 1.126 132 A CA -0.104 51.937 52.037 0.006 0.000 0.695 132 A CB 0.551 19.558 19.000 0.011 0.000 1.290 132 A HN 0.974 nan 8.150 nan 0.000 0.414 133 A N 0.596 123.380 122.820 -0.060 0.000 2.541 133 A HA 0.516 4.836 4.320 -0.000 0.000 0.293 133 A C -0.415 177.155 177.584 -0.024 0.000 1.307 133 A CA 0.162 52.148 52.037 -0.086 0.000 0.978 133 A CB -1.115 17.750 19.000 -0.225 0.000 1.111 133 A HN 1.336 nan 8.150 nan 0.000 0.535 134 V N 3.204 123.137 119.914 0.031 0.000 2.525 134 V HA 0.205 4.325 4.120 -0.000 0.000 0.299 134 V C 1.313 177.427 176.094 0.032 0.000 1.034 134 V CA 0.185 62.501 62.300 0.025 0.000 0.863 134 V CB 1.641 33.471 31.823 0.012 0.000 0.999 134 V HN 1.067 nan 8.190 nan 0.000 0.423 135 S N 2.970 118.670 115.700 0.001 0.000 2.419 135 S HA 0.241 4.711 4.470 -0.000 0.000 0.233 135 S C 0.820 175.455 174.600 0.059 0.000 1.016 135 S CA 0.800 59.019 58.200 0.032 0.000 0.974 135 S CB 0.071 63.283 63.200 0.020 0.000 0.786 135 S HN 1.820 nan 8.310 nan 0.000 0.492 136 G N -0.630 108.152 108.800 -0.030 0.000 2.340 136 G HA2 0.418 4.378 3.960 -0.000 0.000 0.300 136 G HA3 0.418 4.378 3.960 -0.000 0.000 0.300 136 G C -1.502 173.265 174.900 -0.222 0.000 1.488 136 G CA -1.134 43.968 45.100 0.004 0.000 0.878 136 G HN 0.160 nan 8.290 nan 0.000 0.618 137 F N -0.582 119.346 119.950 -0.036 0.000 2.458 137 F HA 0.704 5.231 4.527 0.000 0.000 0.330 137 F C 0.334 176.099 175.800 -0.059 0.000 1.082 137 F CA -0.835 57.123 58.000 -0.070 0.000 0.995 137 F CB 2.129 41.054 39.000 -0.126 0.000 1.170 137 F HN 0.288 nan 8.300 nan 0.000 0.478 138 L N 2.515 123.818 121.223 0.133 0.000 2.255 138 L HA 0.389 4.729 4.340 -0.000 0.000 0.289 138 L C 0.573 177.479 176.870 0.060 0.000 1.046 138 L CA 0.311 55.194 54.840 0.072 0.000 0.816 138 L CB 0.685 42.769 42.059 0.042 0.000 1.197 138 L HN 0.934 nan 8.230 nan 0.000 0.427 139 T N -0.263 114.315 114.554 0.040 0.000 2.614 139 T HA 0.682 5.032 4.350 -0.000 0.000 0.163 139 T C 1.011 175.723 174.700 0.019 0.000 0.806 139 T CA 0.255 62.366 62.100 0.020 0.000 1.020 139 T CB -0.611 68.252 68.868 -0.008 0.000 2.539 139 T HN 0.732 nan 8.240 nan 0.000 0.380 140 G N 2.565 111.376 108.800 0.019 0.000 2.596 140 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.295 140 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.295 140 G C 0.768 175.681 174.900 0.021 0.000 1.240 140 G CA 1.071 46.188 45.100 0.027 0.000 0.985 140 G HN 1.202 nan 8.290 nan 0.000 0.555 141 E N 0.466 120.677 120.200 0.018 0.000 2.409 141 E HA -0.073 4.277 4.350 -0.000 0.000 0.198 141 E C 2.055 178.657 176.600 0.004 0.000 1.024 141 E CA 1.454 57.859 56.400 0.008 0.000 0.861 141 E CB -0.158 29.544 29.700 0.003 0.000 0.788 141 E HN 0.703 nan 8.360 nan 0.000 0.521 142 Q N 0.742 120.546 119.800 0.008 0.000 2.425 142 Q HA 0.155 4.495 4.340 -0.000 0.000 0.204 142 Q C 0.801 176.814 176.000 0.021 0.000 0.933 142 Q CA 0.226 56.035 55.803 0.009 0.000 0.939 142 Q CB 0.670 29.411 28.738 0.005 0.000 1.044 142 Q HN 0.415 nan 8.270 nan 0.000 0.513 143 G N 1.039 109.851 108.800 0.020 0.000 2.645 143 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.239 143 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.239 143 G C 0.203 175.116 174.900 0.022 0.000 1.331 143 G CA -0.115 44.999 45.100 0.024 0.000 0.890 143 G HN 0.230 nan 8.290 nan 0.000 0.572 144 L N 0.853 122.091 121.223 0.025 0.000 2.017 144 L HA 0.432 4.772 4.340 -0.000 0.000 0.208 144 L C 1.918 178.817 176.870 0.047 0.000 1.073 144 L CA 3.743 58.600 54.840 0.027 0.000 0.745 144 L CB -0.891 41.190 42.059 0.035 0.000 0.894 144 L HN 2.429 nan 8.230 nan 0.000 0.432 145 G N -2.540 106.292 108.800 0.053 0.000 2.553 145 G HA2 0.152 4.112 3.960 -0.000 0.000 0.106 145 G HA3 0.152 4.112 3.960 -0.000 0.000 0.106 145 G C -1.115 173.815 174.900 0.049 0.000 1.126 145 G CA -0.117 44.987 45.100 0.007 0.000 1.075 145 G HN 0.781 nan 8.290 nan 0.000 0.472 146 H N -1.136 117.978 119.070 0.073 0.000 2.990 146 H HA 0.757 5.313 4.556 -0.000 0.000 0.336 146 H C -1.535 173.880 175.328 0.145 0.000 1.306 146 H CA -0.719 55.324 56.048 -0.008 0.000 1.118 146 H CB 2.149 31.823 29.762 -0.147 0.000 1.856 146 H HN 1.316 nan 8.280 nan 0.000 0.538 147 F N -0.725 119.423 119.950 0.330 0.000 2.631 147 F HA 0.588 5.115 4.527 -0.000 0.000 0.308 147 F C -2.101 173.712 175.800 0.022 0.000 1.097 147 F CA -1.237 56.870 58.000 0.178 0.000 0.952 147 F CB 1.064 40.168 39.000 0.173 0.000 1.307 147 F HN 0.305 nan 8.300 nan 0.000 0.450 148 V N 2.843 122.897 119.914 0.235 0.000 2.350 148 V HA 0.515 4.635 4.120 -0.000 0.000 0.276 148 V C -0.170 176.060 176.094 0.226 0.000 1.028 148 V CA -0.549 61.815 62.300 0.108 0.000 0.860 148 V CB 0.957 32.839 31.823 0.099 0.000 0.990 148 V HN 0.768 nan 8.190 nan 0.000 0.453 149 R N 4.197 124.786 120.500 0.149 0.000 2.216 149 R HA 0.377 4.717 4.340 -0.000 0.000 0.332 149 R C -0.699 175.607 176.300 0.010 0.000 1.056 149 R CA -0.019 56.163 56.100 0.137 0.000 0.901 149 R CB 0.087 30.459 30.300 0.121 0.000 1.039 149 R HN 0.727 nan 8.270 nan 0.000 0.456 150 C N 5.887 125.210 119.300 0.039 0.000 2.435 150 C HA 0.597 5.057 4.460 -0.000 0.000 0.375 150 C C -0.005 174.934 174.990 -0.086 0.000 1.281 150 C CA -0.594 58.409 59.018 -0.025 0.000 1.963 150 C CB -0.175 27.613 27.740 0.080 0.000 2.490 150 C HN 0.666 nan 8.230 nan 0.000 0.557 151 V N 2.547 122.344 119.914 -0.196 0.000 3.078 151 V HA 0.656 4.776 4.120 -0.000 0.000 0.311 151 V C -2.219 173.621 176.094 -0.424 0.000 1.138 151 V CA -1.559 60.493 62.300 -0.413 0.000 1.007 151 V CB 1.863 33.409 31.823 -0.462 0.000 1.045 151 V HN 0.571 nan 8.190 nan 0.000 0.432 152 P HA 0.145 nan 4.420 nan 0.000 0.230 152 P C -0.263 176.882 177.300 -0.258 0.000 1.168 152 P CA 1.011 63.906 63.100 -0.342 0.000 0.793 152 P CB 0.391 31.917 31.700 -0.290 0.000 0.851 153 D N -0.856 119.331 120.400 -0.355 0.000 2.386 153 D HA 0.194 4.834 4.640 -0.000 0.000 0.247 153 D C 0.694 176.986 176.300 -0.014 0.000 1.336 153 D CA -0.423 53.528 54.000 -0.083 0.000 0.976 153 D CB 1.149 42.001 40.800 0.087 0.000 1.257 153 D HN -0.335 nan 8.370 nan 0.000 0.570 154 S N 2.104 117.800 115.700 -0.006 0.000 2.382 154 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 154 S C 1.184 175.782 174.600 -0.003 0.000 1.027 154 S CA 0.911 59.124 58.200 0.022 0.000 0.991 154 S CB 0.100 63.369 63.200 0.116 0.000 0.823 154 S HN 0.567 nan 8.310 nan 0.000 0.469 155 D N 0.973 121.379 120.400 0.010 0.000 2.117 155 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 155 D C 1.907 178.233 176.300 0.043 0.000 0.982 155 D CA 0.904 54.894 54.000 -0.017 0.000 0.828 155 D CB -0.192 40.610 40.800 0.004 0.000 0.967 155 D HN 0.366 nan 8.370 nan 0.000 0.464 156 K N 0.818 121.294 120.400 0.128 0.000 2.057 156 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 156 K C 2.053 178.772 176.600 0.199 0.000 1.050 156 K CA 1.058 57.438 56.287 0.155 0.000 0.935 156 K CB 0.041 32.678 32.500 0.229 0.000 0.715 156 K HN -0.010 nan 8.250 nan 0.000 0.439 157 A N 1.463 124.487 122.820 0.339 0.000 1.902 157 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 157 A C 2.118 179.908 177.584 0.342 0.000 1.181 157 A CA 1.139 53.439 52.037 0.438 0.000 0.623 157 A CB -0.629 18.646 19.000 0.460 0.000 0.818 157 A HN 0.325 nan 8.150 nan 0.000 0.443 158 L N -0.821 120.472 121.223 0.117 0.000 2.012 158 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 158 L C 3.143 180.037 176.870 0.040 0.000 1.073 158 L CA 1.267 56.102 54.840 -0.009 0.000 0.748 158 L CB -0.546 41.364 42.059 -0.249 0.000 0.891 158 L HN 0.483 nan 8.230 nan 0.000 0.431 159 A N -0.330 122.516 122.820 0.043 0.000 1.883 159 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 159 A C 2.127 179.741 177.584 0.049 0.000 1.186 159 A CA 1.804 53.859 52.037 0.030 0.000 0.624 159 A CB -0.899 18.119 19.000 0.030 0.000 0.822 159 A HN 0.434 nan 8.150 nan 0.000 0.444 160 F N -0.689 119.218 119.950 -0.071 0.000 2.075 160 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 160 F C 2.137 177.829 175.800 -0.180 0.000 1.113 160 F CA 1.826 59.725 58.000 -0.169 0.000 1.218 160 F CB -0.536 38.296 39.000 -0.281 0.000 0.984 160 F HN 0.306 nan 8.300 nan 0.000 0.472 161 Y N 0.268 120.545 120.300 -0.037 0.000 2.293 161 Y HA -0.178 4.372 4.550 0.000 0.000 0.291 161 Y C 2.769 178.631 175.900 -0.063 0.000 1.137 161 Y CA 1.763 59.784 58.100 -0.131 0.000 1.202 161 Y CB -0.701 37.674 38.460 -0.141 0.000 0.990 161 Y HN 0.252 nan 8.280 nan 0.000 0.537 162 T N -3.664 110.924 114.554 0.057 0.000 2.925 162 T HA -0.062 4.288 4.350 -0.000 0.000 0.245 162 T C 1.407 176.069 174.700 -0.063 0.000 1.025 162 T CA 1.059 63.168 62.100 0.014 0.000 1.149 162 T CB -0.358 68.504 68.868 -0.010 0.000 0.866 162 T HN 0.059 nan 8.240 nan 0.000 0.437 163 D N 1.175 121.525 120.400 -0.083 0.000 2.149 163 D HA 0.030 4.670 4.640 -0.000 0.000 0.201 163 D C 2.274 178.478 176.300 -0.159 0.000 0.972 163 D CA 0.771 54.711 54.000 -0.101 0.000 0.835 163 D CB -0.106 40.651 40.800 -0.071 0.000 0.966 163 D HN 0.355 nan 8.370 nan 0.000 0.476 164 V N 0.609 120.367 119.914 -0.260 0.000 2.436 164 V HA 0.000 4.120 4.120 -0.000 0.000 0.240 164 V C 2.428 178.290 176.094 -0.385 0.000 1.040 164 V CA 0.521 62.610 62.300 -0.353 0.000 1.052 164 V CB -0.164 31.363 31.823 -0.495 0.000 0.707 164 V HN 0.100 nan 8.190 nan 0.000 0.469 165 L N 0.622 121.575 121.223 -0.451 0.000 2.478 165 L HA 0.218 4.558 4.340 -0.000 0.000 0.223 165 L C 1.791 178.523 176.870 -0.229 0.000 1.140 165 L CA 1.064 55.730 54.840 -0.292 0.000 0.842 165 L CB -0.487 41.485 42.059 -0.145 0.000 0.953 165 L HN 0.659 nan 8.230 nan 0.000 0.452 166 G N -0.308 108.389 108.800 -0.172 0.000 2.143 166 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.249 166 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.249 166 G C 0.154 174.923 174.900 -0.220 0.000 0.981 166 G CA -0.363 44.619 45.100 -0.197 0.000 0.665 166 G HN 0.157 nan 8.290 nan 0.000 0.528 167 F N 0.871 120.704 119.950 -0.195 0.000 2.496 167 F HA 0.501 5.028 4.527 -0.000 0.000 0.344 167 F C 1.037 176.681 175.800 -0.260 0.000 1.155 167 F CA 0.243 58.107 58.000 -0.227 0.000 1.302 167 F CB 0.708 39.594 39.000 -0.191 0.000 1.159 167 F HN 0.014 nan 8.300 nan 0.000 0.595 168 Q N 2.102 121.750 119.800 -0.253 0.000 2.306 168 Q HA 0.378 4.718 4.340 -0.000 0.000 0.265 168 Q C -1.003 174.778 176.000 -0.364 0.000 1.022 168 Q CA -1.223 54.369 55.803 -0.351 0.000 0.853 168 Q CB 2.451 30.880 28.738 -0.514 0.000 1.327 168 Q HN 0.522 nan 8.270 nan 0.000 0.449 169 L N 0.998 122.161 121.223 -0.099 0.000 2.410 169 L HA 0.113 4.453 4.340 -0.000 0.000 0.273 169 L C 0.703 177.690 176.870 0.195 0.000 1.152 169 L CA 0.931 55.800 54.840 0.048 0.000 0.855 169 L CB 0.705 42.837 42.059 0.122 0.000 1.129 169 L HN 0.604 nan 8.230 nan 0.000 0.463 170 S N 1.870 117.710 115.700 0.234 0.000 2.438 170 S HA 0.193 4.663 4.470 -0.000 0.000 0.220 170 S C -0.524 174.442 174.600 0.610 0.000 1.045 170 S CA 0.665 59.046 58.200 0.302 0.000 0.940 170 S CB -0.012 63.019 63.200 -0.282 0.000 0.863 170 S HN 0.935 nan 8.310 nan 0.000 0.539 171 D N -1.289 119.385 120.400 0.456 0.000 2.713 171 D HA 0.521 5.161 4.640 -0.000 0.000 0.306 171 D C -1.491 175.063 176.300 0.423 0.000 1.299 171 D CA -0.672 53.599 54.000 0.451 0.000 0.823 171 D CB 1.093 42.222 40.800 0.549 0.000 1.353 171 D HN 0.017 nan 8.370 nan 0.000 0.447 172 V N -0.149 119.966 119.914 0.336 0.000 2.789 172 V HA 0.569 4.689 4.120 -0.000 0.000 0.311 172 V C -0.546 175.688 176.094 0.233 0.000 1.073 172 V CA -0.678 61.751 62.300 0.216 0.000 0.921 172 V CB 1.747 33.597 31.823 0.045 0.000 1.009 172 V HN 0.566 nan 8.190 nan 0.000 0.426 173 I N 2.592 123.289 120.570 0.211 0.000 2.418 173 I HA 0.388 4.558 4.170 -0.000 0.000 0.287 173 I C -0.859 175.307 176.117 0.081 0.000 1.008 173 I CA -0.512 60.898 61.300 0.183 0.000 1.104 173 I CB 1.993 40.109 38.000 0.194 0.000 1.264 173 I HN 0.526 nan 8.210 nan 0.000 0.438 174 D N 8.060 128.500 120.400 0.067 0.000 2.422 174 D HA 0.220 4.860 4.640 -0.000 0.000 0.227 174 D C -0.020 176.317 176.300 0.062 0.000 1.190 174 D CA -0.145 53.877 54.000 0.037 0.000 0.905 174 D CB 0.910 41.728 40.800 0.031 0.000 1.034 174 D HN 0.213 nan 8.370 nan 0.000 0.507 175 M N 2.090 121.738 119.600 0.080 0.000 2.220 175 M HA 0.078 4.558 4.480 -0.000 0.000 0.343 175 M C 0.492 176.828 176.300 0.060 0.000 1.470 175 M CA 0.009 55.365 55.300 0.093 0.000 1.161 175 M CB 0.085 32.796 32.600 0.185 0.000 1.737 175 M HN -0.122 nan 8.290 nan 0.000 0.464 176 K N 4.690 125.111 120.400 0.034 0.000 2.292 176 K HA 0.342 4.662 4.320 -0.000 0.000 0.290 176 K C -0.259 176.340 176.600 -0.002 0.000 1.083 176 K CA 0.249 56.548 56.287 0.020 0.000 0.918 176 K CB 0.311 32.822 32.500 0.018 0.000 1.089 176 K HN 0.622 nan 8.250 nan 0.000 0.473 177 M N 2.796 122.395 119.600 -0.002 0.000 2.741 177 M HA 0.213 4.693 4.480 -0.000 0.000 0.283 177 M C 0.070 176.362 176.300 -0.013 0.000 1.176 177 M CA -0.224 55.060 55.300 -0.028 0.000 1.139 177 M CB 1.379 33.957 32.600 -0.037 0.000 1.234 177 M HN 0.871 nan 8.290 nan 0.000 0.497 178 G N 2.076 110.870 108.800 -0.011 0.000 2.699 178 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 178 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 178 G C -2.677 172.225 174.900 0.004 0.000 1.301 178 G CA -1.317 43.781 45.100 -0.004 0.000 0.816 178 G HN 0.396 nan 8.290 nan 0.000 0.595 179 P HA 0.012 nan 4.420 nan 0.000 0.215 179 P C 1.042 178.348 177.300 0.011 0.000 1.153 179 P CA 1.582 64.687 63.100 0.008 0.000 0.853 179 P CB 0.182 31.887 31.700 0.007 0.000 0.788 180 D N -1.026 119.381 120.400 0.011 0.000 2.340 180 D HA 0.104 4.744 4.640 -0.000 0.000 0.217 180 D C -0.479 175.832 176.300 0.017 0.000 1.081 180 D CA 0.325 54.333 54.000 0.014 0.000 0.842 180 D CB 0.607 41.414 40.800 0.012 0.000 0.934 180 D HN -0.021 nan 8.370 nan 0.000 0.511 181 V N 0.639 120.564 119.914 0.018 0.000 2.569 181 V HA 0.321 4.441 4.120 -0.000 0.000 0.301 181 V C -0.158 175.953 176.094 0.029 0.000 1.044 181 V CA -0.583 61.732 62.300 0.024 0.000 0.874 181 V CB 2.074 33.911 31.823 0.024 0.000 1.002 181 V HN -0.174 nan 8.190 nan 0.000 0.424 182 T N 4.105 118.681 114.554 0.036 0.000 2.881 182 T HA 0.584 4.934 4.350 -0.000 0.000 0.291 182 T C -0.644 174.085 174.700 0.049 0.000 0.990 182 T CA -0.412 61.712 62.100 0.041 0.000 0.976 182 T CB 1.771 70.658 68.868 0.032 0.000 0.970 182 T HN 0.338 nan 8.240 nan 0.000 0.438 183 V N 6.715 126.673 119.914 0.073 0.000 2.409 183 V HA 0.484 4.604 4.120 -0.000 0.000 0.291 183 V C -2.172 173.927 176.094 0.008 0.000 1.020 183 V CA -2.178 60.164 62.300 0.070 0.000 0.848 183 V CB 1.788 33.722 31.823 0.185 0.000 0.990 183 V HN 0.661 nan 8.190 nan 0.000 0.430 184 P HA 0.415 nan 4.420 nan 0.000 0.285 184 P C -0.908 176.111 177.300 -0.467 0.000 1.259 184 P CA -0.247 62.683 63.100 -0.283 0.000 0.794 184 P CB 1.695 33.165 31.700 -0.385 0.000 0.940 185 A N 4.121 126.685 122.820 -0.427 0.000 2.288 185 A HA 0.575 4.895 4.320 -0.000 0.000 0.320 185 A C -1.129 176.072 177.584 -0.638 0.000 1.217 185 A CA -0.599 51.137 52.037 -0.501 0.000 0.840 185 A CB 0.321 19.172 19.000 -0.249 0.000 1.179 185 A HN 0.457 nan 8.150 nan 0.000 0.504 186 Y N 1.243 121.277 120.300 -0.443 0.000 2.328 186 Y HA 0.531 5.081 4.550 -0.000 0.000 0.337 186 Y C -0.613 174.916 175.900 -0.618 0.000 1.008 186 Y CA -0.248 57.665 58.100 -0.313 0.000 1.129 186 Y CB 1.266 39.609 38.460 -0.195 0.000 1.185 186 Y HN 0.565 nan 8.280 nan 0.000 0.476 187 F N 4.241 124.168 119.950 -0.038 0.000 2.411 187 F HA 0.572 5.099 4.527 0.000 0.000 0.352 187 F C -0.519 175.219 175.800 -0.102 0.000 1.123 187 F CA -0.813 57.074 58.000 -0.188 0.000 1.044 187 F CB 0.804 39.618 39.000 -0.310 0.000 1.135 187 F HN 0.188 nan 8.300 nan 0.000 0.461 188 L N 4.266 125.482 121.223 -0.012 0.000 2.342 188 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 188 L C -0.318 176.609 176.870 0.096 0.000 1.008 188 L CA -0.947 53.879 54.840 -0.023 0.000 0.818 188 L CB 1.932 43.910 42.059 -0.135 0.000 1.296 188 L HN 0.616 nan 8.230 nan 0.000 0.427 189 H N 0.254 119.365 119.070 0.068 0.000 2.797 189 H HA 0.467 5.023 4.556 0.000 0.000 0.372 189 H C -0.339 175.005 175.328 0.028 0.000 1.168 189 H CA -1.001 55.068 56.048 0.034 0.000 1.163 189 H CB 2.126 31.789 29.762 -0.166 0.000 1.778 189 H HN 0.844 nan 8.280 nan 0.000 0.551 190 C N 0.951 120.282 119.300 0.052 0.000 3.772 190 C HA 0.397 4.857 4.460 -0.000 0.000 0.293 190 C C -0.202 174.746 174.990 -0.070 0.000 1.659 190 C CA 0.024 58.922 59.018 -0.200 0.000 1.810 190 C CB -1.684 25.702 27.740 -0.590 0.000 3.059 190 C HN 0.927 nan 8.230 nan 0.000 0.617 191 N N -0.191 118.528 118.700 0.033 0.000 3.517 191 N HA 0.161 4.901 4.740 -0.000 0.000 0.329 191 N C 0.174 175.653 175.510 -0.052 0.000 1.569 191 N CA -0.511 52.532 53.050 -0.012 0.000 0.852 191 N CB 0.071 38.543 38.487 -0.025 0.000 1.955 191 N HN 0.002 nan 8.380 nan 0.000 0.555 192 E N -0.548 119.608 120.200 -0.073 0.000 2.153 192 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 192 E C 0.115 176.638 176.600 -0.128 0.000 0.988 192 E CA 0.551 56.881 56.400 -0.117 0.000 0.811 192 E CB 0.035 29.693 29.700 -0.070 0.000 0.746 192 E HN 0.278 nan 8.360 nan 0.000 0.466 193 R N 1.265 121.727 120.500 -0.063 0.000 2.538 193 R HA -0.097 4.243 4.340 -0.000 0.000 0.282 193 R C 1.515 177.784 176.300 -0.052 0.000 1.009 193 R CA -0.001 56.081 56.100 -0.030 0.000 1.063 193 R CB 0.298 30.605 30.300 0.012 0.000 0.945 193 R HN 0.251 nan 8.270 nan 0.000 0.414 194 H N 4.100 123.093 119.070 -0.130 0.000 2.292 194 H HA -0.199 4.357 4.556 0.000 0.000 0.292 194 H C -0.281 175.082 175.328 0.059 0.000 1.100 194 H CA 2.314 58.264 56.048 -0.163 0.000 1.238 194 H CB 0.223 29.933 29.762 -0.087 0.000 1.355 194 H HN 0.734 nan 8.280 nan 0.000 0.484 195 H N -3.146 115.958 119.070 0.055 0.000 2.954 195 H HA 0.245 4.801 4.556 -0.000 0.000 0.361 195 H C -0.328 175.073 175.328 0.123 0.000 1.122 195 H CA -0.201 55.874 56.048 0.046 0.000 1.217 195 H CB 1.343 31.159 29.762 0.090 0.000 1.776 195 H HN -0.079 nan 8.280 nan 0.000 0.533 196 T N 2.377 117.028 114.554 0.162 0.000 3.015 196 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 196 T C 0.236 174.910 174.700 -0.043 0.000 1.057 196 T CA 0.253 62.432 62.100 0.131 0.000 1.066 196 T CB 0.013 69.040 68.868 0.265 0.000 0.959 196 T HN 0.437 nan 8.240 nan 0.000 0.488 197 L N 0.913 122.056 121.223 -0.133 0.000 2.472 197 L HA 0.796 5.136 4.340 -0.000 0.000 0.260 197 L C -1.818 174.857 176.870 -0.324 0.000 0.963 197 L CA -0.826 53.753 54.840 -0.436 0.000 0.829 197 L CB 1.629 43.152 42.059 -0.892 0.000 1.348 197 L HN -0.025 nan 8.230 nan 0.000 0.408 198 A N 5.094 127.698 122.820 -0.360 0.000 2.401 198 A HA 0.900 5.220 4.320 -0.000 0.000 0.310 198 A C -1.283 176.030 177.584 -0.451 0.000 1.075 198 A CA -0.477 51.229 52.037 -0.552 0.000 0.746 198 A CB 1.228 19.758 19.000 -0.784 0.000 1.277 198 A HN 0.657 nan 8.150 nan 0.000 0.425 199 I N 1.003 121.311 120.570 -0.437 0.000 2.498 199 I HA 0.672 4.842 4.170 -0.000 0.000 0.290 199 I C 0.083 176.014 176.117 -0.311 0.000 1.032 199 I CA -0.288 60.844 61.300 -0.281 0.000 1.073 199 I CB 2.145 40.049 38.000 -0.160 0.000 1.251 199 I HN 0.835 nan 8.210 nan 0.000 0.426 200 A N 4.238 126.809 122.820 -0.416 0.000 2.547 200 A HA 0.804 5.124 4.320 -0.000 0.000 0.297 200 A C -0.741 176.501 177.584 -0.570 0.000 1.056 200 A CA -0.597 51.041 52.037 -0.665 0.000 0.688 200 A CB 1.619 19.758 19.000 -1.434 0.000 1.282 200 A HN 0.779 nan 8.150 nan 0.000 0.400 201 A N 1.961 124.546 122.820 -0.390 0.000 3.126 201 A HA 0.596 4.916 4.320 -0.000 0.000 0.268 201 A C -0.417 177.136 177.584 -0.051 0.000 1.605 201 A CA -0.125 51.795 52.037 -0.194 0.000 1.305 201 A CB -1.069 17.873 19.000 -0.096 0.000 1.160 201 A HN 0.579 nan 8.150 nan 0.000 0.609 202 F N 1.700 121.625 119.950 -0.042 0.000 2.385 202 F HA 0.353 4.880 4.527 -0.000 0.000 0.336 202 F C -1.437 174.351 175.800 -0.020 0.000 1.100 202 F CA -2.365 55.615 58.000 -0.033 0.000 1.116 202 F CB 1.551 40.531 39.000 -0.034 0.000 1.166 202 F HN 0.317 nan 8.300 nan 0.000 0.511 203 P HA 0.230 nan 4.420 nan 0.000 0.247 203 P C -1.044 176.314 177.300 0.096 0.000 1.756 203 P CA 0.390 63.549 63.100 0.099 0.000 1.117 203 P CB 0.250 31.987 31.700 0.061 0.000 1.869 204 L N 4.293 125.586 121.223 0.116 0.000 2.341 204 L HA 0.420 4.760 4.340 -0.000 0.000 0.267 204 L C -1.287 175.636 176.870 0.088 0.000 1.009 204 L CA -2.171 52.739 54.840 0.115 0.000 0.819 204 L CB 2.329 44.496 42.059 0.180 0.000 1.323 204 L HN -0.034 nan 8.230 nan 0.000 0.425 205 P HA 0.043 nan 4.420 nan 0.000 0.241 205 P C -0.441 176.901 177.300 0.070 0.000 1.191 205 P CA 0.755 63.893 63.100 0.063 0.000 0.771 205 P CB 0.178 31.912 31.700 0.056 0.000 0.929 206 K N -0.620 119.835 120.400 0.093 0.000 2.185 206 K HA 0.328 4.648 4.320 -0.000 0.000 0.240 206 K C 1.165 177.818 176.600 0.088 0.000 0.983 206 K CA -0.663 55.681 56.287 0.094 0.000 0.873 206 K CB 1.116 33.689 32.500 0.123 0.000 1.118 206 K HN -0.176 nan 8.250 nan 0.000 0.441 207 R N 0.241 120.778 120.500 0.062 0.000 2.148 207 R HA 0.085 4.425 4.340 -0.000 0.000 0.223 207 R C 0.879 177.213 176.300 0.057 0.000 1.088 207 R CA 0.961 57.086 56.100 0.041 0.000 0.985 207 R CB -0.285 30.009 30.300 -0.010 0.000 0.880 207 R HN 0.557 nan 8.270 nan 0.000 0.451 208 I N -4.417 116.204 120.570 0.085 0.000 2.730 208 I HA 0.221 4.391 4.170 -0.000 0.000 0.298 208 I C 0.931 177.199 176.117 0.253 0.000 1.089 208 I CA -0.939 60.449 61.300 0.147 0.000 1.041 208 I CB 1.982 40.018 38.000 0.061 0.000 1.235 208 I HN -0.117 nan 8.210 nan 0.000 0.423 209 H N 3.918 123.140 119.070 0.253 0.000 2.343 209 H HA 0.071 4.627 4.556 -0.000 0.000 0.303 209 H C -0.387 175.203 175.328 0.438 0.000 1.068 209 H CA 1.566 57.819 56.048 0.342 0.000 1.359 209 H CB 0.436 30.472 29.762 0.456 0.000 1.402 209 H HN 0.836 nan 8.280 nan 0.000 0.515 210 H N -2.186 116.999 119.070 0.191 0.000 2.967 210 H HA 0.221 4.777 4.556 -0.000 0.000 0.318 210 H C -1.616 173.989 175.328 0.461 0.000 1.375 210 H CA -0.784 55.380 56.048 0.194 0.000 1.132 210 H CB 0.544 30.356 29.762 0.083 0.000 1.848 210 H HN 0.135 nan 8.280 nan 0.000 0.524 211 F N 1.012 121.182 119.950 0.366 0.000 2.579 211 F HA 0.743 5.270 4.527 0.000 0.000 0.324 211 F C -0.746 175.235 175.800 0.301 0.000 1.058 211 F CA -1.233 56.973 58.000 0.343 0.000 0.944 211 F CB 2.323 41.557 39.000 0.389 0.000 1.245 211 F HN 0.495 nan 8.300 nan 0.000 0.477 212 M N 4.250 123.944 119.600 0.158 0.000 2.464 212 M HA 0.587 5.067 4.480 -0.000 0.000 0.308 212 M C -2.360 173.900 176.300 -0.067 0.000 1.127 212 M CA -0.727 54.482 55.300 -0.152 0.000 0.913 212 M CB 2.241 34.489 32.600 -0.587 0.000 1.689 212 M HN 0.899 nan 8.290 nan 0.000 0.445 213 L N 2.748 123.930 121.223 -0.068 0.000 2.365 213 L HA 0.555 4.895 4.340 -0.000 0.000 0.273 213 L C -0.430 176.379 176.870 -0.102 0.000 1.000 213 L CA -0.558 54.300 54.840 0.029 0.000 0.819 213 L CB 2.253 44.428 42.059 0.194 0.000 1.284 213 L HN 0.713 nan 8.230 nan 0.000 0.418 214 E N 2.352 122.538 120.200 -0.024 0.000 2.171 214 E HA 0.553 4.903 4.350 -0.000 0.000 0.271 214 E C -1.050 175.505 176.600 -0.075 0.000 0.916 214 E CA -0.718 55.634 56.400 -0.080 0.000 0.774 214 E CB 2.038 31.715 29.700 -0.038 0.000 1.128 214 E HN 0.411 nan 8.360 nan 0.000 0.403 215 V N 0.910 120.704 119.914 -0.200 0.000 3.093 215 V HA 0.669 4.789 4.120 -0.000 0.000 0.320 215 V C 0.842 176.949 176.094 0.021 0.000 1.093 215 V CA 0.052 62.192 62.300 -0.267 0.000 1.016 215 V CB 1.263 32.795 31.823 -0.486 0.000 1.096 215 V HN 0.797 nan 8.190 nan 0.000 0.452 216 A N 0.973 123.792 122.820 -0.002 0.000 2.072 216 A HA 0.370 4.690 4.320 -0.000 0.000 0.216 216 A C 1.254 178.980 177.584 0.237 0.000 1.156 216 A CA 1.032 53.155 52.037 0.143 0.000 0.701 216 A CB -0.539 18.503 19.000 0.070 0.000 0.816 216 A HN 1.558 nan 8.150 nan 0.000 0.458 217 S N -2.416 113.261 115.700 -0.038 0.000 2.627 217 S HA 0.488 4.958 4.470 -0.000 0.000 0.283 217 S C 0.388 174.389 174.600 -0.998 0.000 1.127 217 S CA -0.202 57.740 58.200 -0.429 0.000 0.863 217 S CB 0.930 64.013 63.200 -0.196 0.000 1.121 217 S HN 0.425 nan 8.310 nan 0.000 0.479 218 L N 1.211 121.493 121.223 -1.567 0.000 2.079 218 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 218 L C 1.704 178.273 176.870 -0.502 0.000 1.081 218 L CA 2.177 56.263 54.840 -1.256 0.000 0.752 218 L CB -1.069 40.266 42.059 -1.207 0.000 0.896 218 L HN 0.827 nan 8.230 nan 0.000 0.433 219 D N -0.233 119.954 120.400 -0.354 0.000 2.178 219 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 219 D C 1.701 178.034 176.300 0.055 0.000 0.980 219 D CA 1.312 55.215 54.000 -0.162 0.000 0.842 219 D CB -0.162 40.624 40.800 -0.023 0.000 0.948 219 D HN 0.453 nan 8.370 nan 0.000 0.472 220 D N 0.259 120.678 120.400 0.033 0.000 2.123 220 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 220 D C 2.315 178.796 176.300 0.302 0.000 0.992 220 D CA 0.516 54.608 54.000 0.154 0.000 0.833 220 D CB -0.166 40.637 40.800 0.006 0.000 0.954 220 D HN 0.116 nan 8.370 nan 0.000 0.455 221 V N 0.930 120.973 119.914 0.215 0.000 2.307 221 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 221 V C 2.593 178.896 176.094 0.349 0.000 1.045 221 V CA 1.946 64.509 62.300 0.437 0.000 1.024 221 V CB -1.043 30.973 31.823 0.321 0.000 0.651 221 V HN 0.218 nan 8.190 nan 0.000 0.449 222 G N -0.741 108.103 108.800 0.074 0.000 2.446 222 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 222 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 222 G C 1.581 176.447 174.900 -0.057 0.000 1.168 222 G CA 0.844 45.892 45.100 -0.088 0.000 0.771 222 G HN 0.462 nan 8.290 nan 0.000 0.551 223 F N 1.500 121.476 119.950 0.043 0.000 2.146 223 F HA 0.031 4.558 4.527 -0.000 0.000 0.298 223 F C 3.112 178.920 175.800 0.012 0.000 1.096 223 F CA 0.768 58.780 58.000 0.021 0.000 1.275 223 F CB -0.006 39.000 39.000 0.010 0.000 1.008 223 F HN 0.241 nan 8.300 nan 0.000 0.480 224 A N -0.254 122.709 122.820 0.240 0.000 1.933 224 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 224 A C 2.003 179.526 177.584 -0.102 0.000 1.175 224 A CA 1.285 53.349 52.037 0.046 0.000 0.628 224 A CB -1.338 17.600 19.000 -0.104 0.000 0.814 224 A HN 0.456 nan 8.150 nan 0.000 0.444 225 F N 1.086 120.825 119.950 -0.351 0.000 2.095 225 F HA -0.240 4.287 4.527 0.000 0.000 0.298 225 F C 1.829 177.373 175.800 -0.428 0.000 1.104 225 F CA 2.234 59.722 58.000 -0.853 0.000 1.232 225 F CB -0.092 38.468 39.000 -0.733 0.000 0.987 225 F HN 0.235 nan 8.300 nan 0.000 0.475 226 D N -0.100 120.332 120.400 0.052 0.000 2.117 226 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 226 D C 2.385 178.650 176.300 -0.059 0.000 0.987 226 D CA 1.128 55.151 54.000 0.038 0.000 0.829 226 D CB -0.304 40.547 40.800 0.086 0.000 0.961 226 D HN 0.309 nan 8.370 nan 0.000 0.460 227 R N 0.185 120.649 120.500 -0.060 0.000 2.081 227 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 227 R C 2.304 178.526 176.300 -0.130 0.000 1.131 227 R CA 0.816 56.869 56.100 -0.078 0.000 0.960 227 R CB -0.433 29.821 30.300 -0.077 0.000 0.856 227 R HN 0.126 nan 8.270 nan 0.000 0.436 228 V N 1.090 120.875 119.914 -0.215 0.000 2.379 228 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 228 V C 1.808 177.755 176.094 -0.245 0.000 1.044 228 V CA 1.913 64.087 62.300 -0.210 0.000 1.036 228 V CB -0.439 31.243 31.823 -0.234 0.000 0.664 228 V HN 0.257 nan 8.190 nan 0.000 0.453 229 D N 0.507 120.683 120.400 -0.374 0.000 2.178 229 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 229 D C 2.118 178.333 176.300 -0.141 0.000 0.980 229 D CA 1.338 55.152 54.000 -0.309 0.000 0.842 229 D CB -0.100 40.508 40.800 -0.320 0.000 0.948 229 D HN 0.360 nan 8.370 nan 0.000 0.472 230 A N 0.121 122.879 122.820 -0.103 0.000 1.978 230 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 230 A C 1.511 179.065 177.584 -0.050 0.000 1.170 230 A CA 1.743 53.746 52.037 -0.056 0.000 0.636 230 A CB -0.269 18.706 19.000 -0.041 0.000 0.810 230 A HN 0.150 nan 8.150 nan 0.000 0.448 231 D N -1.496 118.868 120.400 -0.059 0.000 2.368 231 D HA 0.330 4.970 4.640 -0.000 0.000 0.218 231 D C 1.165 177.434 176.300 -0.051 0.000 1.112 231 D CA 0.859 54.833 54.000 -0.043 0.000 0.834 231 D CB -0.048 40.736 40.800 -0.026 0.000 0.953 231 D HN 0.511 nan 8.370 nan 0.000 0.505 232 G N 1.123 109.882 108.800 -0.068 0.000 2.249 232 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.273 232 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.273 232 G C 0.781 175.638 174.900 -0.071 0.000 1.036 232 G CA 0.242 45.302 45.100 -0.066 0.000 0.824 232 G HN 0.444 nan 8.290 nan 0.000 0.504 233 L N -0.239 120.932 121.223 -0.086 0.000 2.607 233 L HA 0.316 4.656 4.340 -0.000 0.000 0.228 233 L C 1.130 177.963 176.870 -0.062 0.000 1.123 233 L CA -0.560 54.239 54.840 -0.068 0.000 0.890 233 L CB -0.013 42.027 42.059 -0.031 0.000 1.103 233 L HN 0.185 nan 8.230 nan 0.000 0.468 234 I N 1.054 121.549 120.570 -0.126 0.000 2.588 234 I HA -0.030 4.140 4.170 -0.000 0.000 0.283 234 I C 1.533 177.656 176.117 0.008 0.000 1.119 234 I CA 0.672 61.904 61.300 -0.113 0.000 1.419 234 I CB 1.249 39.057 38.000 -0.320 0.000 1.394 234 I HN 0.205 nan 8.210 nan 0.000 0.562 235 T N 0.441 115.053 114.554 0.097 0.000 2.969 235 T HA 0.195 4.545 4.350 -0.000 0.000 0.250 235 T C 0.662 175.432 174.700 0.118 0.000 1.021 235 T CA -0.107 62.045 62.100 0.088 0.000 1.003 235 T CB 0.398 69.312 68.868 0.078 0.000 1.040 235 T HN 0.421 nan 8.240 nan 0.000 0.492 236 S N 1.875 117.712 115.700 0.228 0.000 2.572 236 S HA 0.575 5.045 4.470 -0.000 0.000 0.274 236 S C -0.153 174.713 174.600 0.444 0.000 1.150 236 S CA -0.880 57.483 58.200 0.271 0.000 0.944 236 S CB 1.980 65.308 63.200 0.213 0.000 1.071 236 S HN 0.675 nan 8.310 nan 0.000 0.479 237 T N 0.919 115.702 114.554 0.383 0.000 2.701 237 T HA 0.467 4.817 4.350 -0.000 0.000 0.303 237 T C 0.535 175.484 174.700 0.415 0.000 1.030 237 T CA -0.624 61.729 62.100 0.421 0.000 1.010 237 T CB -0.036 68.971 68.868 0.231 0.000 1.007 237 T HN 0.462 nan 8.240 nan 0.000 0.532 238 L N 1.424 122.792 121.223 0.241 0.000 2.514 238 L HA 0.494 4.834 4.340 -0.000 0.000 0.280 238 L C 1.083 177.920 176.870 -0.055 0.000 1.223 238 L CA 0.568 55.503 54.840 0.158 0.000 0.864 238 L CB -0.090 42.007 42.059 0.063 0.000 1.118 238 L HN 1.110 nan 8.230 nan 0.000 0.494 239 G N 2.950 111.402 108.800 -0.580 0.000 2.550 239 G HA2 0.455 4.415 3.960 -0.000 0.000 0.293 239 G HA3 0.455 4.415 3.960 -0.000 0.000 0.293 239 G C -1.964 171.950 174.900 -1.644 0.000 1.402 239 G CA -0.737 43.572 45.100 -1.318 0.000 0.784 239 G HN 0.477 nan 8.290 nan 0.000 0.482 240 R N 0.195 119.644 120.500 -1.752 0.000 2.561 240 R HA 0.400 4.740 4.340 -0.000 0.000 0.297 240 R C -0.802 175.135 176.300 -0.605 0.000 0.969 240 R CA -0.734 54.714 56.100 -1.086 0.000 0.879 240 R CB 0.927 30.546 30.300 -1.135 0.000 1.178 240 R HN 0.668 nan 8.270 nan 0.000 0.445 241 H N 1.547 120.553 119.070 -0.106 0.000 2.690 241 H HA 0.010 4.566 4.556 0.000 0.000 0.365 241 H C 1.106 176.383 175.328 -0.085 0.000 1.142 241 H CA 0.750 56.776 56.048 -0.036 0.000 1.417 241 H CB 1.692 31.454 29.762 -0.001 0.000 1.446 241 H HN 0.715 nan 8.280 nan 0.000 0.599 242 T N -0.614 113.948 114.554 0.013 0.000 2.942 242 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 242 T C 1.433 176.080 174.700 -0.090 0.000 1.062 242 T CA 1.049 63.121 62.100 -0.046 0.000 1.139 242 T CB 0.149 68.921 68.868 -0.160 0.000 0.883 242 T HN 0.602 nan 8.240 nan 0.000 0.468 243 N N 2.694 121.151 118.700 -0.406 0.000 2.333 243 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 243 N C 1.312 176.425 175.510 -0.660 0.000 1.030 243 N CA 1.542 54.292 53.050 -0.500 0.000 0.867 243 N CB -0.766 37.316 38.487 -0.674 0.000 1.027 243 N HN 0.556 nan 8.380 nan 0.000 0.435 244 D N -1.253 118.725 120.400 -0.704 0.000 2.350 244 D HA -0.051 4.589 4.640 -0.000 0.000 0.213 244 D C -0.209 175.986 176.300 -0.174 0.000 1.031 244 D CA -0.082 53.532 54.000 -0.643 0.000 0.861 244 D CB -1.078 39.508 40.800 -0.358 0.000 0.926 244 D HN 0.595 nan 8.370 nan 0.000 0.520 245 H N -1.305 117.687 119.070 -0.129 0.000 2.958 245 H HA -0.201 4.355 4.556 -0.000 0.000 0.274 245 H C 0.041 175.314 175.328 -0.092 0.000 1.184 245 H CA 0.317 56.312 56.048 -0.089 0.000 1.143 245 H CB -1.837 27.885 29.762 -0.068 0.000 1.297 245 H HN 0.323 nan 8.280 nan 0.000 0.356 246 M N 1.414 121.069 119.600 0.092 0.000 2.217 246 M HA 0.304 4.784 4.480 -0.000 0.000 0.354 246 M C -0.276 176.025 176.300 0.001 0.000 1.225 246 M CA -0.230 55.106 55.300 0.060 0.000 1.137 246 M CB 0.647 33.348 32.600 0.169 0.000 1.576 246 M HN 0.031 nan 8.290 nan 0.000 0.461 247 V N 5.774 125.690 119.914 0.004 0.000 2.385 247 V HA 0.587 4.707 4.120 -0.000 0.000 0.269 247 V C -0.158 176.003 176.094 0.112 0.000 1.043 247 V CA -0.009 62.294 62.300 0.006 0.000 0.906 247 V CB 0.456 32.433 31.823 0.256 0.000 0.995 247 V HN 1.030 nan 8.190 nan 0.000 0.467 248 S N 5.187 120.938 115.700 0.085 0.000 2.643 248 S HA 0.874 5.344 4.470 -0.000 0.000 0.270 248 S C -1.031 173.773 174.600 0.341 0.000 1.166 248 S CA -0.847 57.448 58.200 0.158 0.000 0.815 248 S CB 2.212 65.427 63.200 0.025 0.000 1.139 248 S HN 0.770 nan 8.310 nan 0.000 0.472 249 F N -1.089 119.002 119.950 0.236 0.000 2.620 249 F HA 0.916 5.443 4.527 -0.000 0.000 0.320 249 F C -1.855 174.021 175.800 0.126 0.000 1.069 249 F CA -1.441 56.770 58.000 0.350 0.000 0.953 249 F CB 0.656 39.964 39.000 0.513 0.000 1.322 249 F HN 0.618 nan 8.300 nan 0.000 0.479 250 Y N 0.970 121.442 120.300 0.287 0.000 2.485 250 Y HA 0.825 5.375 4.550 -0.000 0.000 0.345 250 Y C -0.023 175.992 175.900 0.191 0.000 0.998 250 Y CA -0.910 57.226 58.100 0.060 0.000 1.059 250 Y CB 2.084 40.538 38.460 -0.011 0.000 1.234 250 Y HN 1.047 nan 8.280 nan 0.000 0.461 251 A N 0.854 123.805 122.820 0.218 0.000 2.566 251 A HA 0.702 5.022 4.320 -0.000 0.000 0.292 251 A C -1.163 176.447 177.584 0.044 0.000 1.112 251 A CA -0.826 51.313 52.037 0.171 0.000 0.707 251 A CB 1.622 20.783 19.000 0.269 0.000 1.302 251 A HN 0.509 nan 8.150 nan 0.000 0.409 252 S N 0.333 116.008 115.700 -0.042 0.000 2.499 252 S HA 0.592 5.062 4.470 -0.000 0.000 0.279 252 S C 0.580 174.900 174.600 -0.467 0.000 1.219 252 S CA 0.261 58.361 58.200 -0.166 0.000 1.062 252 S CB 0.207 63.328 63.200 -0.133 0.000 0.978 252 S HN 1.310 nan 8.310 nan 0.000 0.489 253 T N 3.046 117.245 114.554 -0.592 0.000 2.824 253 T HA 0.430 4.780 4.350 -0.000 0.000 0.277 253 T C -2.076 172.082 174.700 -0.903 0.000 0.975 253 T CA -1.566 59.798 62.100 -1.227 0.000 0.966 253 T CB 0.349 68.594 68.868 -1.039 0.000 1.054 253 T HN 0.315 nan 8.240 nan 0.000 0.533 254 P HA 0.075 nan 4.420 nan 0.000 0.225 254 P C 1.054 178.285 177.300 -0.115 0.000 1.148 254 P CA 0.574 63.361 63.100 -0.522 0.000 0.779 254 P CB 0.030 31.412 31.700 -0.529 0.000 0.780 255 S N -1.927 113.813 115.700 0.066 0.000 2.575 255 S HA 0.295 4.765 4.470 -0.000 0.000 0.215 255 S C 1.703 176.364 174.600 0.101 0.000 0.966 255 S CA 0.593 58.930 58.200 0.227 0.000 0.911 255 S CB -0.405 63.060 63.200 0.441 0.000 0.780 255 S HN 0.315 nan 8.310 nan 0.000 0.514 256 G N 1.034 109.832 108.800 -0.003 0.000 2.284 256 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.247 256 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.247 256 G C 0.284 175.204 174.900 0.033 0.000 1.012 256 G CA 0.097 45.198 45.100 0.002 0.000 0.618 256 G HN 0.420 nan 8.290 nan 0.000 0.521 257 V N 1.950 121.923 119.914 0.099 0.000 2.740 257 V HA 0.346 4.466 4.120 -0.000 0.000 0.303 257 V C 0.850 176.995 176.094 0.086 0.000 1.054 257 V CA 0.354 62.749 62.300 0.160 0.000 1.106 257 V CB 1.360 33.376 31.823 0.320 0.000 0.957 257 V HN 0.470 nan 8.190 nan 0.000 0.486 258 E N 1.902 122.138 120.200 0.061 0.000 2.250 258 E HA 0.593 4.943 4.350 -0.000 0.000 0.269 258 E C -0.997 175.582 176.600 -0.035 0.000 1.018 258 E CA -0.568 55.832 56.400 -0.000 0.000 0.873 258 E CB 2.310 31.992 29.700 -0.030 0.000 1.134 258 E HN 0.427 nan 8.360 nan 0.000 0.403 259 V N 1.280 121.089 119.914 -0.175 0.000 2.604 259 V HA 0.273 4.393 4.120 -0.000 0.000 0.305 259 V C -1.113 174.740 176.094 -0.402 0.000 1.043 259 V CA -0.454 61.536 62.300 -0.517 0.000 0.888 259 V CB 1.831 33.291 31.823 -0.606 0.000 0.995 259 V HN 0.724 nan 8.190 nan 0.000 0.429 260 E N 4.749 124.656 120.200 -0.488 0.000 2.166 260 E HA 0.375 4.725 4.350 -0.000 0.000 0.275 260 E C -2.122 174.204 176.600 -0.457 0.000 0.941 260 E CA -0.681 55.288 56.400 -0.718 0.000 0.784 260 E CB 1.630 30.850 29.700 -0.801 0.000 1.115 260 E HN 0.732 nan 8.360 nan 0.000 0.399 261 Y N 3.195 123.039 120.300 -0.760 0.000 2.338 261 Y HA 0.564 5.114 4.550 -0.000 0.000 0.328 261 Y C -0.196 175.483 175.900 -0.369 0.000 0.965 261 Y CA -0.242 57.523 58.100 -0.559 0.000 1.208 261 Y CB 1.455 39.424 38.460 -0.819 0.000 1.132 261 Y HN 0.623 nan 8.280 nan 0.000 0.469 262 G N 3.059 111.717 108.800 -0.237 0.000 2.949 262 G HA2 0.516 4.476 3.960 -0.000 0.000 0.285 262 G HA3 0.516 4.476 3.960 -0.000 0.000 0.285 262 G C -2.465 172.479 174.900 0.073 0.000 1.395 262 G CA -0.852 44.226 45.100 -0.037 0.000 0.901 262 G HN 0.626 nan 8.290 nan 0.000 0.519 263 W N -0.905 120.356 121.300 -0.066 0.000 3.213 263 W HA 0.500 5.160 4.660 -0.000 0.000 0.318 263 W C 0.369 176.886 176.519 -0.002 0.000 1.248 263 W CA 0.125 57.442 57.345 -0.046 0.000 1.187 263 W CB 1.513 30.957 29.460 -0.026 0.000 1.403 263 W HN 1.357 nan 8.180 nan 0.000 0.556 264 S N 1.795 116.953 115.700 -0.903 0.000 3.748 264 S HA -0.081 4.389 4.470 -0.000 0.000 0.329 264 S C -0.114 174.239 174.600 -0.413 0.000 1.104 264 S CA 0.870 58.485 58.200 -0.975 0.000 0.954 264 S CB -1.750 60.389 63.200 -1.769 0.000 0.910 264 S HN 1.499 nan 8.310 nan 0.000 0.494 265 A N 1.253 123.939 122.820 -0.224 0.000 2.386 265 A HA 0.590 4.910 4.320 -0.000 0.000 0.248 265 A C 0.541 178.069 177.584 -0.094 0.000 1.082 265 A CA 0.098 52.074 52.037 -0.101 0.000 0.789 265 A CB 0.276 19.251 19.000 -0.041 0.000 1.025 265 A HN 0.808 nan 8.150 nan 0.000 0.490 266 R N 0.357 120.817 120.500 -0.067 0.000 2.528 266 R HA 0.604 4.944 4.340 -0.000 0.000 0.271 266 R C -0.143 176.128 176.300 -0.048 0.000 1.056 266 R CA 0.064 56.133 56.100 -0.053 0.000 1.117 266 R CB 0.470 30.737 30.300 -0.055 0.000 1.085 266 R HN 0.672 nan 8.270 nan 0.000 0.530 267 T N -1.543 112.986 114.554 -0.041 0.000 2.948 267 T HA 0.463 4.813 4.350 -0.000 0.000 0.285 267 T C -0.034 174.587 174.700 -0.132 0.000 1.019 267 T CA -0.926 61.126 62.100 -0.081 0.000 1.013 267 T CB 1.608 70.436 68.868 -0.066 0.000 1.117 267 T HN 0.307 nan 8.240 nan 0.000 0.533 268 V N 2.615 122.355 119.914 -0.291 0.000 2.472 268 V HA 0.463 4.583 4.120 -0.000 0.000 0.290 268 V C 0.035 176.005 176.094 -0.206 0.000 1.037 268 V CA -0.540 61.489 62.300 -0.453 0.000 0.908 268 V CB 1.255 32.447 31.823 -1.053 0.000 0.985 268 V HN 1.132 nan 8.190 nan 0.000 0.454 269 D N 4.372 124.764 120.400 -0.014 0.000 2.650 269 D HA 0.327 4.967 4.640 -0.000 0.000 0.255 269 D C 0.729 177.072 176.300 0.071 0.000 1.135 269 D CA -0.822 53.193 54.000 0.024 0.000 1.099 269 D CB 1.431 42.269 40.800 0.063 0.000 1.273 269 D HN 0.220 nan 8.370 nan 0.000 0.628 270 R N -0.559 119.978 120.500 0.062 0.000 2.148 270 R HA -0.035 4.305 4.340 -0.000 0.000 0.223 270 R C 1.989 178.350 176.300 0.103 0.000 1.088 270 R CA 1.336 57.480 56.100 0.073 0.000 0.985 270 R CB -0.175 30.152 30.300 0.044 0.000 0.880 270 R HN 0.564 nan 8.270 nan 0.000 0.451 271 S N -0.210 115.552 115.700 0.105 0.000 2.603 271 S HA -0.053 4.417 4.470 -0.000 0.000 0.220 271 S C 0.439 175.106 174.600 0.112 0.000 0.967 271 S CA -0.598 57.653 58.200 0.085 0.000 0.920 271 S CB -0.194 63.039 63.200 0.054 0.000 0.773 271 S HN 0.331 nan 8.310 nan 0.000 0.529 272 W N 3.401 124.694 121.300 -0.011 0.000 2.257 272 W HA 0.329 4.988 4.660 -0.000 0.000 0.337 272 W C -0.446 176.083 176.519 0.017 0.000 1.321 272 W CA 0.186 57.527 57.345 -0.006 0.000 1.267 272 W CB 0.726 30.163 29.460 -0.039 0.000 1.187 272 W HN 0.164 nan 8.180 nan 0.000 0.565 273 V N 4.783 124.306 119.914 -0.651 0.000 2.735 273 V HA 0.498 4.618 4.120 -0.000 0.000 0.310 273 V C -0.497 175.285 176.094 -0.519 0.000 1.061 273 V CA -1.189 60.885 62.300 -0.377 0.000 0.913 273 V CB 0.966 32.640 31.823 -0.249 0.000 1.005 273 V HN 0.279 nan 8.190 nan 0.000 0.428 274 V N 4.960 124.822 119.914 -0.087 0.000 2.655 274 V HA 0.450 4.570 4.120 -0.000 0.000 0.300 274 V C 0.586 176.650 176.094 -0.049 0.000 1.044 274 V CA 0.874 63.214 62.300 0.066 0.000 1.095 274 V CB 0.878 32.786 31.823 0.142 0.000 0.952 274 V HN 1.189 nan 8.190 nan 0.000 0.485 275 V N 3.204 123.110 119.914 -0.013 0.000 3.167 275 V HA 0.859 4.979 4.120 -0.000 0.000 0.310 275 V C -0.671 175.398 176.094 -0.041 0.000 1.207 275 V CA -1.342 60.900 62.300 -0.097 0.000 1.059 275 V CB 2.295 33.977 31.823 -0.235 0.000 1.079 275 V HN 0.956 nan 8.190 nan 0.000 0.446 276 R N -0.236 120.178 120.500 -0.142 0.000 2.807 276 R HA 0.749 5.089 4.340 -0.000 0.000 0.276 276 R C -1.172 174.987 176.300 -0.235 0.000 0.979 276 R CA -0.778 55.281 56.100 -0.069 0.000 0.928 276 R CB 1.927 32.224 30.300 -0.005 0.000 1.191 276 R HN 0.938 nan 8.270 nan 0.000 0.471 277 H N 0.115 119.206 119.070 0.035 0.000 2.865 277 H HA 0.252 4.808 4.556 -0.000 0.000 0.372 277 H C -0.650 174.696 175.328 0.031 0.000 1.173 277 H CA -0.833 55.233 56.048 0.030 0.000 1.147 277 H CB 2.614 32.392 29.762 0.026 0.000 1.805 277 H HN 0.722 nan 8.280 nan 0.000 0.553 278 D N 0.315 120.812 120.400 0.161 0.000 2.398 278 D HA 0.129 4.769 4.640 -0.000 0.000 0.210 278 D C -0.300 176.057 176.300 0.095 0.000 1.094 278 D CA 0.436 54.497 54.000 0.101 0.000 0.839 278 D CB 0.998 41.839 40.800 0.067 0.000 0.963 278 D HN 0.202 nan 8.370 nan 0.000 0.506 279 S N 0.483 116.251 115.700 0.113 0.000 2.541 279 S HA 0.308 4.778 4.470 -0.000 0.000 0.280 279 S C -2.152 172.485 174.600 0.060 0.000 1.112 279 S CA -0.904 57.345 58.200 0.082 0.000 0.925 279 S CB 3.150 66.397 63.200 0.078 0.000 1.067 279 S HN -0.095 nan 8.310 nan 0.000 0.479 280 P HA 0.190 nan 4.420 nan 0.000 0.245 280 P C -0.320 177.082 177.300 0.171 0.000 1.203 280 P CA 0.112 63.255 63.100 0.071 0.000 0.792 280 P CB 0.320 32.086 31.700 0.109 0.000 0.997 281 S N -0.679 115.092 115.700 0.118 0.000 2.541 281 S HA 0.407 4.877 4.470 -0.000 0.000 0.280 281 S C 0.878 175.477 174.600 -0.002 0.000 1.112 281 S CA -0.546 57.700 58.200 0.076 0.000 0.925 281 S CB 1.750 65.040 63.200 0.150 0.000 1.067 281 S HN -0.155 nan 8.310 nan 0.000 0.479 282 M N 1.580 121.114 119.600 -0.111 0.000 2.160 282 M HA 0.146 4.626 4.480 -0.000 0.000 0.264 282 M C 0.167 176.520 176.300 0.088 0.000 1.073 282 M CA 1.274 56.552 55.300 -0.036 0.000 1.142 282 M CB 0.160 32.701 32.600 -0.099 0.000 1.358 282 M HN 0.724 nan 8.290 nan 0.000 0.422 283 W N -1.332 119.934 121.300 -0.057 0.000 3.074 283 W HA 0.544 5.204 4.660 0.000 0.000 0.332 283 W C -0.010 176.434 176.519 -0.125 0.000 1.253 283 W CA -0.646 56.658 57.345 -0.068 0.000 1.180 283 W CB -0.161 29.257 29.460 -0.071 0.000 1.445 283 W HN 0.428 nan 8.180 nan 0.000 0.573 284 G N 0.935 109.913 108.800 0.297 0.000 2.569 284 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.259 284 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.259 284 G C -0.034 174.904 174.900 0.063 0.000 1.263 284 G CA 1.047 46.240 45.100 0.155 0.000 0.928 284 G HN 1.583 nan 8.290 nan 0.000 0.572 285 H N -0.607 118.500 119.070 0.063 0.000 2.791 285 H HA -0.148 4.408 4.556 0.000 0.000 0.302 285 H C 0.922 176.281 175.328 0.051 0.000 1.198 285 H CA 0.983 57.061 56.048 0.051 0.000 1.145 285 H CB -0.710 29.031 29.762 -0.036 0.000 1.385 285 H HN 0.665 nan 8.280 nan 0.000 0.409 286 K N 1.636 122.146 120.400 0.182 0.000 2.383 286 K HA 0.201 4.521 4.320 -0.000 0.000 0.286 286 K C 0.232 176.896 176.600 0.107 0.000 1.051 286 K CA -0.025 56.333 56.287 0.119 0.000 0.974 286 K CB 0.789 33.352 32.500 0.105 0.000 0.968 286 K HN 0.173 nan 8.250 nan 0.000 0.475 287 S N 3.244 118.980 115.700 0.060 0.000 2.516 287 S HA 0.074 4.544 4.470 -0.000 0.000 0.282 287 S C 0.442 175.069 174.600 0.045 0.000 1.286 287 S CA -0.721 57.501 58.200 0.036 0.000 1.066 287 S CB 0.362 63.559 63.200 -0.005 0.000 0.884 287 S HN 0.515 nan 8.310 nan 0.000 0.491 288 V N 3.712 123.658 119.914 0.054 0.000 3.006 288 V HA 0.479 4.599 4.120 -0.000 0.000 0.357 288 V C 0.466 176.576 176.094 0.027 0.000 1.377 288 V CA -0.634 61.694 62.300 0.047 0.000 1.198 288 V CB -0.810 31.053 31.823 0.067 0.000 1.216 288 V HN 0.689 nan 8.190 nan 0.000 0.520 289 R N 0.000 120.511 120.500 0.018 0.000 2.786 289 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 289 R CA 0.000 56.105 56.100 0.007 0.000 0.921 289 R CB 0.000 30.301 30.300 0.002 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535