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 3bg7_1_H DATA FIRST_RESID 43 DATA SEQUENCE MDIKYDVVIV GSGPIGCTYA RELVGAGYKV AMFDIGEIDS GLKIGAHKKN DATA SEQUENCE TVEYQKNIDK FVNVIQGQLM SVSVPVNTLV VDTLSPTSWQ ASTFFVRNGS DATA SEQUENCE NPEQDPLRNL SGQAVTRVVG GMSTHWTCAT PRFDREQRPL LVKDDADADD DATA SEQUENCE AEWDRLYTKA ESYFQTGTDQ FKESIRHNLV LNKLTEEYKG QRDFQQIPLA DATA SEQUENCE ATRRSPTFVE WSSANTVFDL QNRPNTDAPE ERFNLFPAVA CERVVRNALN DATA SEQUENCE SEIESLHIHD LISGDRFEIK ADVYVLTAGA VHNTQLLVNS GFGQLGRPNP DATA SEQUENCE ANPPELLPSL GSYITEQSLV FCQTVMSTEL IDSVKSDMTI RGTPGELTYS DATA SEQUENCE VTYTPGASTN KHPDWWNEKV KNHMMQHQED PLPIPFEDPE PQVTTLFQPS DATA SEQUENCE HPWHTQIHRD AFSYGAVQQS IDSRLIVDWR FFGRTEPKEE NKLWFSDKIT DATA SEQUENCE DAYNMPQPTF DFRFPAGRTS KEAEDMMTDM CVMSAKIGGF LPGSGPQFME DATA SEQUENCE PGLVLHLGGT HRMGFDEKED NCCVNTDSRV FGFKNLFLGG CGNIPTAYGA DATA SEQUENCE NPTLTAMSLA IKSCEYIKQN FTPSPFT 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 43 M HA 0.000 nan 4.480 nan 0.000 0.227 43 M C 0.000 176.280 176.300 -0.033 0.000 1.140 43 M CA 0.000 55.356 55.300 0.093 0.000 0.988 43 M CB 0.000 32.545 32.600 -0.091 0.000 1.302 44 D N 1.505 121.882 120.400 -0.039 0.000 2.372 44 D HA 0.335 4.975 4.640 0.000 0.000 0.243 44 D C 1.304 177.506 176.300 -0.162 0.000 1.297 44 D CA 0.086 53.964 54.000 -0.204 0.000 0.958 44 D CB 0.645 41.139 40.800 -0.511 0.000 1.114 44 D HN 0.593 nan 8.370 nan 0.000 0.496 45 I N -3.021 117.450 120.570 -0.165 0.000 4.025 45 I HA 0.296 4.466 4.170 0.000 0.000 0.336 45 I C 0.065 176.130 176.117 -0.086 0.000 1.390 45 I CA -0.428 60.831 61.300 -0.070 0.000 1.099 45 I CB -0.419 37.562 38.000 -0.032 0.000 1.049 45 I HN -0.020 nan 8.210 nan 0.000 0.394 46 K N 1.062 121.284 120.400 -0.297 0.000 2.450 46 K HA 0.576 4.896 4.320 0.000 0.000 0.257 46 K C -1.799 174.456 176.600 -0.574 0.000 0.953 46 K CA -0.480 55.645 56.287 -0.269 0.000 0.844 46 K CB 0.773 33.174 32.500 -0.165 0.000 1.103 46 K HN 0.136 nan 8.250 nan 0.000 0.429 47 Y N 1.108 121.388 120.300 -0.035 0.000 2.630 47 Y HA 0.284 4.834 4.550 0.000 0.000 0.337 47 Y C 0.888 176.755 175.900 -0.055 0.000 1.051 47 Y CA -0.743 57.328 58.100 -0.048 0.000 1.121 47 Y CB 1.582 40.010 38.460 -0.053 0.000 1.299 47 Y HN 0.581 nan 8.280 nan 0.000 0.498 48 D N -0.012 120.461 120.400 0.122 0.000 2.103 48 D HA 0.020 4.660 4.640 0.000 0.000 0.199 48 D C -0.319 175.961 176.300 -0.033 0.000 0.978 48 D CA 1.446 55.500 54.000 0.090 0.000 0.829 48 D CB 0.211 41.143 40.800 0.220 0.000 0.981 48 D HN 0.113 nan 8.370 nan 0.000 0.464 49 V N 1.073 120.958 119.914 -0.048 0.000 2.709 49 V HA 0.391 4.512 4.120 0.000 0.000 0.308 49 V C -0.300 175.694 176.094 -0.166 0.000 1.062 49 V CA -1.057 61.125 62.300 -0.196 0.000 0.901 49 V CB 2.470 34.148 31.823 -0.242 0.000 1.003 49 V HN -0.007 nan 8.190 nan 0.000 0.425 50 V N 2.850 122.625 119.914 -0.231 0.000 2.495 50 V HA 0.759 4.879 4.120 0.000 0.000 0.298 50 V C -0.676 175.366 176.094 -0.087 0.000 1.031 50 V CA -0.578 61.654 62.300 -0.113 0.000 0.871 50 V CB 1.649 33.490 31.823 0.031 0.000 0.988 50 V HN 0.692 nan 8.190 nan 0.000 0.432 51 I N 4.378 124.925 120.570 -0.038 0.000 2.436 51 I HA 0.516 4.686 4.170 0.000 0.000 0.289 51 I C -0.593 175.553 176.117 0.049 0.000 1.010 51 I CA -0.956 60.305 61.300 -0.064 0.000 1.098 51 I CB 2.290 40.231 38.000 -0.097 0.000 1.266 51 I HN 0.451 nan 8.210 nan 0.000 0.434 52 V N 5.350 125.275 119.914 0.018 0.000 2.333 52 V HA 0.822 4.942 4.120 0.000 0.000 0.274 52 V C 0.437 176.541 176.094 0.017 0.000 1.028 52 V CA -0.327 62.007 62.300 0.056 0.000 0.851 52 V CB 0.564 32.395 31.823 0.013 0.000 1.000 52 V HN 1.068 nan 8.190 nan 0.000 0.456 53 G N 3.940 112.765 108.800 0.042 0.000 2.906 53 G HA2 0.020 3.980 3.960 0.000 0.000 0.686 53 G HA3 0.020 3.980 3.960 0.000 0.000 0.686 53 G C -0.138 174.777 174.900 0.025 0.000 1.170 53 G CA -0.274 44.840 45.100 0.023 0.000 0.775 53 G HN 1.332 nan 8.290 nan 0.000 0.630 54 S N 0.825 116.542 115.700 0.028 0.000 2.624 54 S HA 0.630 5.100 4.470 0.000 0.000 0.246 54 S C 1.207 175.816 174.600 0.014 0.000 1.072 54 S CA 0.666 58.888 58.200 0.036 0.000 1.045 54 S CB 0.681 63.916 63.200 0.058 0.000 0.851 54 S HN 1.908 nan 8.310 nan 0.000 0.480 55 G N 2.657 111.454 108.800 -0.005 0.000 2.553 55 G HA2 0.420 4.380 3.960 0.000 0.000 0.278 55 G HA3 0.420 4.380 3.960 0.000 0.000 0.278 55 G C -1.253 173.620 174.900 -0.045 0.000 1.349 55 G CA -1.344 43.733 45.100 -0.037 0.000 1.037 55 G HN 0.254 nan 8.290 nan 0.000 0.508 56 P HA -0.031 nan 4.420 nan 0.000 0.223 56 P C 1.663 178.905 177.300 -0.097 0.000 1.151 56 P CA 0.601 63.647 63.100 -0.091 0.000 0.787 56 P CB 0.219 31.875 31.700 -0.073 0.000 0.788 57 I N 0.121 120.667 120.570 -0.039 0.000 2.333 57 I HA -0.012 4.158 4.170 0.000 0.000 0.246 57 I C 2.649 178.823 176.117 0.095 0.000 1.106 57 I CA 1.442 62.753 61.300 0.018 0.000 1.411 57 I CB -2.174 35.863 38.000 0.063 0.000 1.082 57 I HN -0.006 nan 8.210 nan 0.000 0.420 58 G N 0.152 108.983 108.800 0.052 0.000 2.422 58 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 58 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 58 G C 1.750 176.644 174.900 -0.010 0.000 1.146 58 G CA 0.930 46.051 45.100 0.035 0.000 0.769 58 G HN 0.404 nan 8.290 nan 0.000 0.547 59 C N 0.748 120.018 119.300 -0.050 0.000 2.419 59 C HA 0.023 4.483 4.460 0.000 0.000 0.283 59 C C 3.152 178.004 174.990 -0.230 0.000 1.373 59 C CA 1.382 60.326 59.018 -0.123 0.000 1.781 59 C CB -0.985 26.730 27.740 -0.040 0.000 1.886 59 C HN 0.445 nan 8.230 nan 0.000 0.520 60 T N -0.266 114.184 114.554 -0.174 0.000 2.812 60 T HA -0.125 4.225 4.350 0.000 0.000 0.264 60 T C 1.473 176.017 174.700 -0.260 0.000 1.042 60 T CA 1.453 63.416 62.100 -0.228 0.000 1.140 60 T CB -0.362 68.400 68.868 -0.177 0.000 0.870 60 T HN 0.557 nan 8.240 nan 0.000 0.445 61 Y N 1.499 121.651 120.300 -0.246 0.000 2.181 61 Y HA -0.008 4.542 4.550 0.000 0.000 0.288 61 Y C 2.743 178.425 175.900 -0.365 0.000 1.146 61 Y CA 0.872 58.811 58.100 -0.269 0.000 1.164 61 Y CB -0.596 37.726 38.460 -0.230 0.000 0.982 61 Y HN 0.190 nan 8.280 nan 0.000 0.515 62 A N 0.209 122.835 122.820 -0.324 0.000 1.877 62 A HA -0.240 4.080 4.320 0.000 0.000 0.216 62 A C 2.266 179.279 177.584 -0.952 0.000 1.186 62 A CA 1.870 53.476 52.037 -0.719 0.000 0.620 62 A CB -0.783 17.554 19.000 -1.104 0.000 0.822 62 A HN 0.421 nan 8.150 nan 0.000 0.443 63 R N -0.413 119.573 120.500 -0.857 0.000 2.094 63 R HA -0.186 4.154 4.340 0.000 0.000 0.239 63 R C 2.108 178.193 176.300 -0.359 0.000 1.137 63 R CA 1.889 57.639 56.100 -0.582 0.000 0.943 63 R CB -0.278 29.694 30.300 -0.548 0.000 0.850 63 R HN 0.577 nan 8.270 nan 0.000 0.433 64 E N 0.346 120.368 120.200 -0.297 0.000 2.051 64 E HA -0.192 4.158 4.350 0.000 0.000 0.192 64 E C 2.127 178.664 176.600 -0.105 0.000 0.991 64 E CA 1.308 57.612 56.400 -0.159 0.000 0.799 64 E CB -0.096 29.506 29.700 -0.164 0.000 0.748 64 E HN 0.439 nan 8.360 nan 0.000 0.449 65 L N 0.249 121.382 121.223 -0.150 0.000 2.249 65 L HA -0.043 4.297 4.340 0.000 0.000 0.207 65 L C 2.508 179.427 176.870 0.081 0.000 1.090 65 L CA 0.180 54.991 54.840 -0.049 0.000 0.802 65 L CB -0.186 41.726 42.059 -0.245 0.000 0.947 65 L HN -0.065 nan 8.230 nan 0.000 0.453 66 V N 0.544 120.412 119.914 -0.078 0.000 2.343 66 V HA -0.199 3.921 4.120 0.000 0.000 0.247 66 V C 2.644 178.760 176.094 0.035 0.000 1.051 66 V CA 2.091 64.382 62.300 -0.014 0.000 1.036 66 V CB -1.263 30.492 31.823 -0.113 0.000 0.654 66 V HN 0.554 nan 8.190 nan 0.000 0.451 67 G N -0.306 108.493 108.800 -0.003 0.000 2.418 67 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 67 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 67 G C 1.590 176.517 174.900 0.044 0.000 1.158 67 G CA 0.857 45.971 45.100 0.022 0.000 0.771 67 G HN 0.633 nan 8.290 nan 0.000 0.545 68 A N -0.442 122.426 122.820 0.080 0.000 2.239 68 A HA 0.442 4.762 4.320 0.000 0.000 0.209 68 A C 1.971 179.553 177.584 -0.003 0.000 1.171 68 A CA 1.444 53.537 52.037 0.093 0.000 0.768 68 A CB -0.444 18.691 19.000 0.225 0.000 0.790 68 A HN 1.644 nan 8.150 nan 0.000 0.478 69 G N -2.868 105.941 108.800 0.016 0.000 2.168 69 G HA2 -0.224 3.736 3.960 0.000 0.000 0.197 69 G HA3 -0.224 3.736 3.960 0.000 0.000 0.197 69 G C -0.051 174.760 174.900 -0.149 0.000 0.997 69 G CA -0.040 45.016 45.100 -0.074 0.000 0.658 69 G HN 0.376 nan 8.290 nan 0.000 0.513 70 Y N 0.691 120.978 120.300 -0.021 0.000 2.336 70 Y HA 0.456 5.006 4.550 0.000 0.000 0.331 70 Y C 1.102 176.981 175.900 -0.036 0.000 1.211 70 Y CA 0.043 58.126 58.100 -0.029 0.000 1.346 70 Y CB 0.740 39.177 38.460 -0.038 0.000 1.271 70 Y HN 0.060 nan 8.280 nan 0.000 0.538 71 K N 2.729 123.198 120.400 0.115 0.000 2.310 71 K HA 0.409 4.729 4.320 0.000 0.000 0.290 71 K C -1.525 175.164 176.600 0.149 0.000 1.077 71 K CA -0.136 56.198 56.287 0.079 0.000 0.922 71 K CB 0.068 32.585 32.500 0.028 0.000 1.057 71 K HN 0.492 nan 8.250 nan 0.000 0.479 72 V N 3.066 123.047 119.914 0.110 0.000 2.555 72 V HA 0.639 4.759 4.120 0.000 0.000 0.302 72 V C -0.385 175.568 176.094 -0.235 0.000 1.038 72 V CA -0.933 61.380 62.300 0.021 0.000 0.887 72 V CB 1.545 33.431 31.823 0.105 0.000 0.991 72 V HN 0.897 nan 8.190 nan 0.000 0.434 73 A N 5.269 127.796 122.820 -0.488 0.000 2.374 73 A HA 0.974 5.294 4.320 0.000 0.000 0.317 73 A C -0.751 176.461 177.584 -0.620 0.000 1.094 73 A CA -0.654 50.863 52.037 -0.866 0.000 0.765 73 A CB 1.789 19.888 19.000 -1.501 0.000 1.268 73 A HN 0.934 nan 8.150 nan 0.000 0.438 74 M N 1.859 121.016 119.600 -0.739 0.000 2.393 74 M HA 0.753 5.233 4.480 0.000 0.000 0.299 74 M C -2.249 173.719 176.300 -0.554 0.000 1.103 74 M CA -0.411 54.647 55.300 -0.403 0.000 0.910 74 M CB 1.361 33.927 32.600 -0.057 0.000 1.659 74 M HN 0.584 nan 8.290 nan 0.000 0.445 75 F N 2.374 122.316 119.950 -0.013 0.000 2.482 75 F HA 0.548 5.075 4.527 0.000 0.000 0.331 75 F C -0.240 175.560 175.800 0.000 0.000 1.115 75 F CA -0.533 57.477 58.000 0.018 0.000 0.955 75 F CB 1.495 40.483 39.000 -0.020 0.000 1.136 75 F HN 0.459 nan 8.300 nan 0.000 0.452 76 D N 3.023 123.515 120.400 0.154 0.000 2.780 76 D HA 0.260 4.900 4.640 0.000 0.000 0.242 76 D C 0.576 176.904 176.300 0.046 0.000 1.135 76 D CA -0.355 53.689 54.000 0.073 0.000 0.859 76 D CB 2.505 43.330 40.800 0.041 0.000 1.530 76 D HN 0.638 nan 8.370 nan 0.000 0.493 77 I N 1.845 122.397 120.570 -0.030 0.000 2.493 77 I HA 0.016 4.186 4.170 0.000 0.000 0.254 77 I C 1.200 177.282 176.117 -0.058 0.000 1.160 77 I CA 0.726 61.967 61.300 -0.098 0.000 1.445 77 I CB 0.142 37.971 38.000 -0.285 0.000 1.086 77 I HN 0.336 nan 8.210 nan 0.000 0.433 78 G N 0.064 108.845 108.800 -0.032 0.000 2.557 78 G HA2 0.332 4.293 3.960 0.000 0.000 0.292 78 G HA3 0.332 4.293 3.960 0.000 0.000 0.292 78 G C -0.709 174.209 174.900 0.030 0.000 1.237 78 G CA -0.412 44.692 45.100 0.007 0.000 0.978 78 G HN 0.303 nan 8.290 nan 0.000 0.498 79 E N -1.387 118.837 120.200 0.039 0.000 2.299 79 E HA 0.375 4.725 4.350 0.000 0.000 0.260 79 E C -0.438 176.186 176.600 0.040 0.000 0.944 79 E CA -0.776 55.649 56.400 0.041 0.000 0.815 79 E CB 2.333 32.060 29.700 0.045 0.000 1.252 79 E HN 0.267 nan 8.360 nan 0.000 0.418 80 I N 2.506 123.098 120.570 0.037 0.000 2.517 80 I HA 0.010 4.180 4.170 0.000 0.000 0.285 80 I C -0.202 175.944 176.117 0.047 0.000 1.106 80 I CA 0.607 61.930 61.300 0.038 0.000 1.402 80 I CB 0.144 38.161 38.000 0.029 0.000 1.399 80 I HN 0.518 nan 8.210 nan 0.000 0.535 81 D N 2.943 123.377 120.400 0.057 0.000 3.404 81 D HA 0.038 4.678 4.640 0.000 0.000 0.329 81 D C -0.198 176.155 176.300 0.089 0.000 1.421 81 D CA -0.320 53.721 54.000 0.068 0.000 0.742 81 D CB -0.061 40.777 40.800 0.063 0.000 1.290 81 D HN 0.248 nan 8.370 nan 0.000 0.600 82 S N -0.392 115.365 115.700 0.094 0.000 2.819 82 S HA 0.643 5.113 4.470 0.000 0.000 0.249 82 S C 0.830 175.503 174.600 0.122 0.000 1.030 82 S CA 0.065 58.340 58.200 0.125 0.000 1.052 82 S CB 1.081 64.355 63.200 0.123 0.000 1.017 82 S HN 0.928 nan 8.310 nan 0.000 0.576 83 G N 1.358 110.216 108.800 0.096 0.000 2.582 83 G HA2 -0.181 3.779 3.960 0.000 0.000 0.222 83 G HA3 -0.181 3.779 3.960 0.000 0.000 0.222 83 G C 0.172 175.109 174.900 0.061 0.000 1.311 83 G CA -0.443 44.707 45.100 0.083 0.000 0.915 83 G HN 0.231 nan 8.290 nan 0.000 0.528 84 L N 0.093 121.346 121.223 0.050 0.000 2.291 84 L HA 0.114 4.454 4.340 0.000 0.000 0.214 84 L C 1.509 178.394 176.870 0.024 0.000 1.120 84 L CA 0.956 55.814 54.840 0.031 0.000 0.799 84 L CB -0.316 41.756 42.059 0.022 0.000 0.925 84 L HN 0.329 nan 8.230 nan 0.000 0.446 85 K N 1.691 122.115 120.400 0.040 0.000 2.292 85 K HA 0.305 4.625 4.320 0.000 0.000 0.290 85 K C -0.298 176.325 176.600 0.039 0.000 1.083 85 K CA -0.123 56.184 56.287 0.033 0.000 0.918 85 K CB 0.707 33.239 32.500 0.054 0.000 1.089 85 K HN 0.081 nan 8.250 nan 0.000 0.473 86 I N 2.140 122.717 120.570 0.011 0.000 2.533 86 I HA -0.022 4.148 4.170 0.000 0.000 0.284 86 I C 1.327 177.461 176.117 0.030 0.000 1.109 86 I CA 0.538 61.849 61.300 0.018 0.000 1.412 86 I CB 0.542 38.542 38.000 0.000 0.000 1.396 86 I HN 0.938 nan 8.210 nan 0.000 0.543 87 G N 4.542 113.371 108.800 0.049 0.000 2.225 87 G HA2 -0.211 3.749 3.960 0.000 0.000 0.267 87 G HA3 -0.211 3.749 3.960 0.000 0.000 0.267 87 G C 0.323 175.274 174.900 0.085 0.000 1.024 87 G CA 0.175 45.309 45.100 0.057 0.000 0.784 87 G HN 0.961 nan 8.290 nan 0.000 0.507 88 A N -0.459 122.429 122.820 0.113 0.000 2.287 88 A HA 0.618 4.938 4.320 0.000 0.000 0.273 88 A C 0.649 178.366 177.584 0.222 0.000 1.091 88 A CA -0.377 51.764 52.037 0.173 0.000 0.817 88 A CB 0.317 19.419 19.000 0.169 0.000 1.069 88 A HN 0.620 nan 8.150 nan 0.000 0.492 89 H N 0.466 119.674 119.070 0.230 0.000 2.886 89 H HA 0.083 4.639 4.556 0.000 0.000 0.329 89 H C 0.702 176.170 175.328 0.234 0.000 1.044 89 H CA 0.839 57.041 56.048 0.257 0.000 1.456 89 H CB 0.799 30.734 29.762 0.288 0.000 1.464 89 H HN 0.678 nan 8.280 nan 0.000 0.573 90 K N 3.279 123.912 120.400 0.388 0.000 2.366 90 K HA -0.074 4.246 4.320 0.000 0.000 0.198 90 K C 1.584 178.466 176.600 0.470 0.000 1.044 90 K CA 0.707 57.266 56.287 0.453 0.000 0.973 90 K CB 0.291 33.065 32.500 0.456 0.000 0.767 90 K HN 0.520 nan 8.250 nan 0.000 0.475 91 K N 0.280 120.835 120.400 0.259 0.000 2.522 91 K HA 0.051 4.371 4.320 0.000 0.000 0.194 91 K C 0.476 177.104 176.600 0.047 0.000 1.026 91 K CA 0.426 56.549 56.287 -0.272 0.000 1.119 91 K CB 0.200 31.898 32.500 -1.336 0.000 0.856 91 K HN -0.102 nan 8.250 nan 0.000 0.513 92 N N 1.950 120.785 118.700 0.225 0.000 2.322 92 N HA -0.029 4.711 4.740 0.000 0.000 0.194 92 N C -0.237 175.494 175.510 0.368 0.000 1.126 92 N CA 0.478 53.667 53.050 0.232 0.000 0.845 92 N CB 0.589 39.264 38.487 0.314 0.000 0.976 92 N HN 0.463 nan 8.380 nan 0.000 0.475 93 T N -2.963 111.804 114.554 0.355 0.000 2.904 93 T HA 0.218 4.568 4.350 0.000 0.000 0.290 93 T C 1.748 176.628 174.700 0.300 0.000 1.018 93 T CA -0.664 61.622 62.100 0.310 0.000 1.075 93 T CB 1.504 70.504 68.868 0.222 0.000 0.986 93 T HN -0.211 nan 8.240 nan 0.000 0.523 94 V N 1.642 121.717 119.914 0.269 0.000 2.392 94 V HA -0.131 3.989 4.120 0.000 0.000 0.249 94 V C 2.820 178.984 176.094 0.116 0.000 1.059 94 V CA 2.386 64.829 62.300 0.239 0.000 1.051 94 V CB -1.074 30.832 31.823 0.138 0.000 0.658 94 V HN 1.043 nan 8.190 nan 0.000 0.455 95 E N -0.453 119.754 120.200 0.011 0.000 2.110 95 E HA -0.202 4.148 4.350 0.000 0.000 0.193 95 E C 1.938 178.440 176.600 -0.163 0.000 0.988 95 E CA 1.541 57.875 56.400 -0.110 0.000 0.804 95 E CB -0.260 29.312 29.700 -0.212 0.000 0.745 95 E HN 0.711 nan 8.360 nan 0.000 0.458 96 Y N 0.454 120.826 120.300 0.119 0.000 2.457 96 Y HA 0.022 4.572 4.550 0.000 0.000 0.292 96 Y C 2.114 178.036 175.900 0.037 0.000 1.125 96 Y CA 0.781 58.938 58.100 0.094 0.000 1.254 96 Y CB -0.031 38.484 38.460 0.092 0.000 1.012 96 Y HN 0.096 nan 8.280 nan 0.000 0.555 97 Q N 0.413 120.306 119.800 0.155 0.000 2.224 97 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 97 Q C 1.614 177.674 176.000 0.100 0.000 0.970 97 Q CA 1.049 56.902 55.803 0.083 0.000 0.865 97 Q CB -0.068 28.697 28.738 0.045 0.000 0.922 97 Q HN 0.531 nan 8.270 nan 0.000 0.445 98 K N 0.286 120.746 120.400 0.101 0.000 2.262 98 K HA 0.070 4.391 4.320 0.000 0.000 0.200 98 K C 0.465 177.116 176.600 0.087 0.000 1.049 98 K CA 0.354 56.690 56.287 0.081 0.000 0.979 98 K CB 0.438 32.972 32.500 0.058 0.000 0.773 98 K HN 0.092 nan 8.250 nan 0.000 0.474 99 N N 1.552 120.322 118.700 0.118 0.000 2.723 99 N HA 0.063 4.803 4.740 0.000 0.000 0.290 99 N C 0.373 176.017 175.510 0.223 0.000 1.882 99 N CA 0.011 53.146 53.050 0.141 0.000 0.851 99 N CB 1.078 39.633 38.487 0.114 0.000 1.234 99 N HN 0.038 nan 8.380 nan 0.000 0.491 100 I N 0.477 121.157 120.570 0.183 0.000 2.361 100 I HA -0.169 4.001 4.170 0.000 0.000 0.251 100 I C 0.741 176.976 176.117 0.196 0.000 1.133 100 I CA 1.535 62.943 61.300 0.179 0.000 1.413 100 I CB 0.199 38.255 38.000 0.093 0.000 1.073 100 I HN 0.129 nan 8.210 nan 0.000 0.424 101 D N 0.921 121.434 120.400 0.189 0.000 2.348 101 D HA -0.118 4.522 4.640 0.000 0.000 0.216 101 D C 1.851 178.234 176.300 0.139 0.000 0.970 101 D CA 0.457 54.558 54.000 0.168 0.000 0.889 101 D CB 0.084 41.023 40.800 0.231 0.000 0.912 101 D HN 0.291 nan 8.370 nan 0.000 0.524 102 K N 0.011 120.532 120.400 0.202 0.000 2.366 102 K HA -0.043 4.277 4.320 0.000 0.000 0.198 102 K C 1.598 178.302 176.600 0.173 0.000 1.044 102 K CA -0.047 56.365 56.287 0.209 0.000 0.973 102 K CB -0.375 32.305 32.500 0.299 0.000 0.767 102 K HN 0.197 nan 8.250 nan 0.000 0.475 103 F N 1.616 121.543 119.950 -0.037 0.000 2.451 103 F HA -0.154 4.373 4.527 0.000 0.000 0.299 103 F C 1.645 177.327 175.800 -0.196 0.000 1.101 103 F CA 0.426 58.241 58.000 -0.308 0.000 1.436 103 F CB -0.046 38.739 39.000 -0.358 0.000 1.074 103 F HN -0.268 nan 8.300 nan 0.000 0.553 104 V N -0.203 119.638 119.914 -0.122 0.000 2.392 104 V HA -0.348 3.772 4.120 0.000 0.000 0.249 104 V C 1.838 177.761 176.094 -0.286 0.000 1.059 104 V CA 2.371 64.548 62.300 -0.204 0.000 1.051 104 V CB -1.308 30.400 31.823 -0.192 0.000 0.658 104 V HN 0.338 nan 8.190 nan 0.000 0.455 105 N N 0.464 119.022 118.700 -0.236 0.000 2.188 105 N HA -0.105 4.635 4.740 0.000 0.000 0.184 105 N C 1.679 177.015 175.510 -0.289 0.000 1.018 105 N CA 1.285 54.214 53.050 -0.203 0.000 0.858 105 N CB -0.332 38.093 38.487 -0.104 0.000 0.989 105 N HN 0.343 nan 8.380 nan 0.000 0.426 106 V N 1.138 120.770 119.914 -0.469 0.000 2.358 106 V HA -0.165 3.956 4.120 0.000 0.000 0.246 106 V C 1.999 177.745 176.094 -0.580 0.000 1.047 106 V CA 1.315 63.277 62.300 -0.562 0.000 1.035 106 V CB -0.442 30.817 31.823 -0.941 0.000 0.658 106 V HN 0.302 nan 8.190 nan 0.000 0.452 107 I N -0.305 119.831 120.570 -0.723 0.000 2.179 107 I HA -0.314 3.856 4.170 0.000 0.000 0.242 107 I C 2.665 178.522 176.117 -0.432 0.000 1.088 107 I CA 1.673 62.590 61.300 -0.638 0.000 1.357 107 I CB -0.383 37.285 38.000 -0.552 0.000 1.051 107 I HN 0.346 nan 8.210 nan 0.000 0.409 108 Q N 0.389 119.996 119.800 -0.321 0.000 2.170 108 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 108 Q C 2.331 178.232 176.000 -0.165 0.000 0.976 108 Q CA 1.451 57.124 55.803 -0.216 0.000 0.858 108 Q CB -0.421 28.207 28.738 -0.184 0.000 0.907 108 Q HN 0.645 nan 8.270 nan 0.000 0.433 109 G N 1.415 110.114 108.800 -0.168 0.000 2.470 109 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 109 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 109 G C 1.085 175.937 174.900 -0.080 0.000 1.121 109 G CA 0.883 45.918 45.100 -0.109 0.000 0.766 109 G HN 0.495 nan 8.290 nan 0.000 0.553 110 Q N -0.712 119.025 119.800 -0.105 0.000 2.155 110 Q HA 0.451 4.791 4.340 0.000 0.000 0.220 110 Q C -0.198 175.786 176.000 -0.026 0.000 0.819 110 Q CA -0.298 55.481 55.803 -0.040 0.000 1.032 110 Q CB 0.165 28.904 28.738 0.002 0.000 1.151 110 Q HN 0.258 nan 8.270 nan 0.000 0.487 111 L N 2.139 123.323 121.223 -0.066 0.000 2.287 111 L HA 0.528 4.868 4.340 0.000 0.000 0.287 111 L C -0.635 176.234 176.870 -0.002 0.000 1.022 111 L CA -0.757 54.066 54.840 -0.028 0.000 0.814 111 L CB 1.561 43.575 42.059 -0.076 0.000 1.217 111 L HN 0.233 nan 8.230 nan 0.000 0.420 112 M N 2.154 121.778 119.600 0.039 0.000 2.167 112 M HA 0.307 4.787 4.480 0.000 0.000 0.333 112 M C -0.026 176.306 176.300 0.054 0.000 1.030 112 M CA -0.506 54.824 55.300 0.050 0.000 0.963 112 M CB 1.273 33.925 32.600 0.086 0.000 1.589 112 M HN 0.358 nan 8.290 nan 0.000 0.431 113 S N 2.003 117.723 115.700 0.033 0.000 2.575 113 S HA 0.102 4.572 4.470 0.000 0.000 0.295 113 S C 1.701 176.330 174.600 0.048 0.000 1.267 113 S CA -0.427 57.793 58.200 0.034 0.000 1.074 113 S CB 0.632 63.840 63.200 0.014 0.000 0.829 113 S HN 0.532 nan 8.310 nan 0.000 0.497 114 V N 2.938 122.892 119.914 0.066 0.000 2.270 114 V HA -0.032 4.088 4.120 0.000 0.000 0.245 114 V C 1.255 177.334 176.094 -0.025 0.000 1.043 114 V CA 1.530 63.851 62.300 0.036 0.000 1.014 114 V CB -0.073 31.797 31.823 0.078 0.000 0.645 114 V HN 0.787 nan 8.190 nan 0.000 0.447 115 S N -0.608 115.101 115.700 0.014 0.000 2.776 115 S HA 0.526 4.996 4.470 0.000 0.000 0.284 115 S C -1.109 173.489 174.600 -0.003 0.000 1.160 115 S CA -0.494 57.678 58.200 -0.046 0.000 1.051 115 S CB 1.459 64.581 63.200 -0.130 0.000 1.037 115 S HN 0.024 nan 8.310 nan 0.000 0.485 116 V N 7.740 127.639 119.914 -0.024 0.000 2.357 116 V HA 0.548 4.668 4.120 0.000 0.000 0.284 116 V C -1.956 174.118 176.094 -0.033 0.000 1.018 116 V CA -1.837 60.450 62.300 -0.022 0.000 0.841 116 V CB 1.347 33.157 31.823 -0.022 0.000 0.991 116 V HN 0.702 nan 8.190 nan 0.000 0.437 117 P HA 0.153 nan 4.420 nan 0.000 0.272 117 P C -0.120 177.153 177.300 -0.044 0.000 1.240 117 P CA -0.086 62.993 63.100 -0.034 0.000 0.791 117 P CB 0.935 32.617 31.700 -0.029 0.000 0.978 118 V N 2.247 122.137 119.914 -0.040 0.000 2.673 118 V HA -0.021 4.100 4.120 0.000 0.000 0.303 118 V C 1.237 177.276 176.094 -0.092 0.000 1.046 118 V CA 0.176 62.446 62.300 -0.049 0.000 1.126 118 V CB -0.478 31.337 31.823 -0.012 0.000 0.934 118 V HN 0.643 nan 8.190 nan 0.000 0.487 119 N N 3.272 121.909 118.700 -0.106 0.000 2.472 119 N HA 0.147 4.887 4.740 0.000 0.000 0.277 119 N C 0.440 175.777 175.510 -0.289 0.000 1.081 119 N CA 0.236 53.199 53.050 -0.146 0.000 0.973 119 N CB 1.690 40.121 38.487 -0.092 0.000 1.105 119 N HN 0.854 nan 8.380 nan 0.000 0.470 120 T N 0.980 115.249 114.554 -0.475 0.000 3.252 120 T HA 0.274 4.624 4.350 0.000 0.000 0.286 120 T C 0.716 174.963 174.700 -0.754 0.000 1.013 120 T CA -0.466 60.955 62.100 -1.131 0.000 0.914 120 T CB -0.515 67.818 68.868 -0.891 0.000 1.131 120 T HN 0.285 nan 8.240 nan 0.000 0.529 121 L N 2.015 123.064 121.223 -0.290 0.000 2.410 121 L HA 0.378 4.718 4.340 0.000 0.000 0.273 121 L C 0.084 177.023 176.870 0.114 0.000 1.152 121 L CA -0.774 54.018 54.840 -0.080 0.000 0.855 121 L CB 0.902 42.938 42.059 -0.038 0.000 1.129 121 L HN 0.081 nan 8.230 nan 0.000 0.463 122 V N 4.776 124.771 119.914 0.134 0.000 2.432 122 V HA 0.159 4.279 4.120 0.000 0.000 0.271 122 V C 0.240 176.399 176.094 0.108 0.000 1.046 122 V CA -0.441 61.978 62.300 0.197 0.000 0.945 122 V CB 1.495 33.415 31.823 0.162 0.000 0.992 122 V HN 0.422 nan 8.190 nan 0.000 0.471 123 V N 5.403 125.377 119.914 0.100 0.000 2.313 123 V HA 0.362 4.482 4.120 0.000 0.000 0.278 123 V C 0.178 176.297 176.094 0.041 0.000 1.017 123 V CA -0.443 61.893 62.300 0.060 0.000 0.823 123 V CB 1.369 33.227 31.823 0.058 0.000 1.010 123 V HN 1.059 nan 8.190 nan 0.000 0.443 124 D N 1.942 122.360 120.400 0.030 0.000 2.501 124 D HA 0.013 4.653 4.640 0.000 0.000 0.224 124 D C 1.098 177.404 176.300 0.009 0.000 1.202 124 D CA 0.192 54.200 54.000 0.014 0.000 0.829 124 D CB 0.393 41.200 40.800 0.012 0.000 1.023 124 D HN 0.554 nan 8.370 nan 0.000 0.499 125 T N -1.654 112.909 114.554 0.014 0.000 3.248 125 T HA 0.336 4.686 4.350 0.000 0.000 0.271 125 T C 0.679 175.387 174.700 0.014 0.000 1.005 125 T CA -0.559 61.548 62.100 0.012 0.000 0.902 125 T CB -0.281 68.594 68.868 0.013 0.000 1.102 125 T HN 0.017 nan 8.240 nan 0.000 0.548 126 L N 2.028 123.260 121.223 0.015 0.000 2.483 126 L HA 0.255 4.595 4.340 0.000 0.000 0.275 126 L C 1.155 178.033 176.870 0.013 0.000 1.220 126 L CA -0.429 54.423 54.840 0.019 0.000 0.833 126 L CB 0.440 42.512 42.059 0.022 0.000 1.102 126 L HN 0.295 nan 8.230 nan 0.000 0.490 127 S N 2.249 117.960 115.700 0.019 0.000 2.560 127 S HA 0.099 4.569 4.470 0.000 0.000 0.284 127 S C -1.430 173.176 174.600 0.009 0.000 1.327 127 S CA -1.070 57.139 58.200 0.015 0.000 1.055 127 S CB 0.787 63.999 63.200 0.021 0.000 0.868 127 S HN 0.395 nan 8.310 nan 0.000 0.506 128 P HA -0.058 nan 4.420 nan 0.000 0.223 128 P C 1.380 178.680 177.300 0.001 0.000 1.144 128 P CA 1.162 64.258 63.100 -0.007 0.000 0.783 128 P CB -0.320 31.375 31.700 -0.009 0.000 0.771 129 T N -5.027 109.536 114.554 0.015 0.000 2.995 129 T HA 0.034 4.384 4.350 0.000 0.000 0.269 129 T C 1.053 175.784 174.700 0.052 0.000 1.091 129 T CA 0.309 62.426 62.100 0.029 0.000 1.128 129 T CB -0.670 68.216 68.868 0.031 0.000 0.891 129 T HN -0.067 nan 8.240 nan 0.000 0.492 130 S N 1.102 116.834 115.700 0.054 0.000 2.580 130 S HA 0.340 4.811 4.470 0.000 0.000 0.274 130 S C -0.677 173.997 174.600 0.125 0.000 1.329 130 S CA -1.002 57.257 58.200 0.098 0.000 1.036 130 S CB 0.313 63.566 63.200 0.087 0.000 0.919 130 S HN 0.599 nan 8.310 nan 0.000 0.515 131 W N 2.940 124.247 121.300 0.011 0.000 2.266 131 W HA 0.289 4.949 4.660 0.000 0.000 0.317 131 W C 0.081 176.613 176.519 0.022 0.000 1.310 131 W CA 0.070 57.420 57.345 0.010 0.000 1.207 131 W CB 0.292 29.757 29.460 0.009 0.000 1.199 131 W HN 0.463 nan 8.180 nan 0.000 0.544 132 Q N 5.030 124.496 119.800 -0.556 0.000 2.274 132 Q HA 0.515 4.855 4.340 0.000 0.000 0.268 132 Q C -0.559 174.904 176.000 -0.894 0.000 1.015 132 Q CA -0.652 54.852 55.803 -0.499 0.000 0.775 132 Q CB 1.802 30.386 28.738 -0.258 0.000 1.256 132 Q HN 0.633 nan 8.270 nan 0.000 0.442 133 A N 1.911 124.327 122.820 -0.672 0.000 2.346 133 A HA 0.299 4.619 4.320 0.000 0.000 0.252 133 A C 0.611 178.005 177.584 -0.317 0.000 1.089 133 A CA -0.054 51.676 52.037 -0.511 0.000 0.797 133 A CB 0.581 19.625 19.000 0.073 0.000 1.047 133 A HN 0.817 nan 8.150 nan 0.000 0.494 134 S N -0.695 114.858 115.700 -0.245 0.000 2.556 134 S HA 0.157 4.627 4.470 0.000 0.000 0.216 134 S C 0.647 175.139 174.600 -0.181 0.000 0.970 134 S CA 0.601 58.680 58.200 -0.201 0.000 0.912 134 S CB -0.282 62.827 63.200 -0.152 0.000 0.790 134 S HN 1.117 nan 8.310 nan 0.000 0.504 135 T N -1.327 113.152 114.554 -0.124 0.000 2.883 135 T HA 0.647 4.997 4.350 0.000 0.000 0.296 135 T C -0.826 173.826 174.700 -0.079 0.000 1.117 135 T CA -0.779 61.261 62.100 -0.101 0.000 1.006 135 T CB 0.715 69.618 68.868 0.059 0.000 1.191 135 T HN -0.071 nan 8.240 nan 0.000 0.508 136 F N 3.190 123.210 119.950 0.117 0.000 2.605 136 F HA 0.360 4.887 4.527 0.000 0.000 0.352 136 F C 0.523 176.366 175.800 0.072 0.000 1.236 136 F CA -1.749 56.281 58.000 0.050 0.000 1.267 136 F CB -1.032 37.970 39.000 0.003 0.000 1.632 136 F HN 0.553 nan 8.300 nan 0.000 0.639 137 F N -0.687 119.354 119.950 0.153 0.000 2.435 137 F HA 0.498 5.025 4.527 0.000 0.000 0.316 137 F C -0.015 175.854 175.800 0.116 0.000 1.220 137 F CA -1.619 56.453 58.000 0.121 0.000 1.241 137 F CB -0.250 38.813 39.000 0.106 0.000 1.234 137 F HN -0.160 nan 8.300 nan 0.000 0.569 138 V N 2.822 122.858 119.914 0.204 0.000 2.446 138 V HA 0.306 4.426 4.120 0.000 0.000 0.276 138 V C 0.193 176.305 176.094 0.031 0.000 1.030 138 V CA -0.051 62.293 62.300 0.075 0.000 1.033 138 V CB -0.261 31.628 31.823 0.110 0.000 0.993 138 V HN 0.751 nan 8.190 nan 0.000 0.477 139 R N 3.653 124.081 120.500 -0.121 0.000 2.771 139 R HA 0.432 4.772 4.340 0.000 0.000 0.274 139 R C -0.041 176.215 176.300 -0.074 0.000 0.987 139 R CA -0.925 55.071 56.100 -0.173 0.000 0.908 139 R CB 1.383 31.445 30.300 -0.396 0.000 1.213 139 R HN 0.701 nan 8.270 nan 0.000 0.468 140 N N 0.791 119.471 118.700 -0.033 0.000 2.727 140 N HA -0.196 4.544 4.740 0.000 0.000 0.249 140 N C 0.427 175.925 175.510 -0.019 0.000 1.048 140 N CA 1.601 54.636 53.050 -0.024 0.000 0.714 140 N CB -1.157 37.308 38.487 -0.036 0.000 0.959 140 N HN 1.052 nan 8.380 nan 0.000 0.544 141 G N -1.914 106.880 108.800 -0.009 0.000 2.148 141 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 141 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 141 G C 0.269 175.161 174.900 -0.013 0.000 0.981 141 G CA 0.848 45.944 45.100 -0.007 0.000 0.670 141 G HN 1.294 nan 8.290 nan 0.000 0.528 142 S N -0.617 115.071 115.700 -0.021 0.000 2.592 142 S HA 0.529 4.999 4.470 0.000 0.000 0.271 142 S C 0.056 174.643 174.600 -0.021 0.000 1.326 142 S CA -0.115 58.069 58.200 -0.027 0.000 1.024 142 S CB 1.936 65.112 63.200 -0.040 0.000 0.921 142 S HN 0.642 nan 8.310 nan 0.000 0.527 143 N N 2.153 120.833 118.700 -0.034 0.000 2.501 143 N HA 0.369 5.109 4.740 0.000 0.000 0.245 143 N C -1.807 173.683 175.510 -0.032 0.000 0.974 143 N CA -2.543 50.479 53.050 -0.047 0.000 0.941 143 N CB 1.254 39.684 38.487 -0.095 0.000 1.122 143 N HN 0.345 nan 8.380 nan 0.000 0.507 144 P HA -0.023 nan 4.420 nan 0.000 0.233 144 P C 0.264 177.582 177.300 0.030 0.000 1.167 144 P CA 0.815 63.928 63.100 0.022 0.000 0.770 144 P CB 0.545 32.273 31.700 0.047 0.000 0.837 145 E N -0.307 119.897 120.200 0.005 0.000 2.427 145 E HA -0.072 4.278 4.350 0.000 0.000 0.196 145 E C 0.787 177.393 176.600 0.011 0.000 1.028 145 E CA 0.446 56.872 56.400 0.043 0.000 0.864 145 E CB -0.026 29.657 29.700 -0.028 0.000 0.813 145 E HN 0.285 nan 8.360 nan 0.000 0.514 146 Q N 2.219 121.993 119.800 -0.044 0.000 2.314 146 Q HA 0.028 4.368 4.340 0.000 0.000 0.257 146 Q C -0.831 175.178 176.000 0.017 0.000 0.975 146 Q CA -0.202 55.576 55.803 -0.042 0.000 0.933 146 Q CB 0.759 29.454 28.738 -0.072 0.000 1.195 146 Q HN -0.195 nan 8.270 nan 0.000 0.426 147 D N 6.039 126.470 120.400 0.052 0.000 2.382 147 D HA 0.043 4.683 4.640 0.000 0.000 0.259 147 D C -1.683 174.638 176.300 0.035 0.000 1.224 147 D CA -1.817 52.214 54.000 0.051 0.000 0.894 147 D CB 1.252 42.097 40.800 0.075 0.000 1.127 147 D HN 0.432 nan 8.370 nan 0.000 0.487 148 P HA -0.080 nan 4.420 nan 0.000 0.226 148 P C 1.252 178.560 177.300 0.013 0.000 1.153 148 P CA 0.675 63.778 63.100 0.004 0.000 0.777 148 P CB 0.309 31.998 31.700 -0.019 0.000 0.794 149 L N -1.222 120.013 121.223 0.020 0.000 2.592 149 L HA 0.178 4.518 4.340 0.000 0.000 0.227 149 L C 1.666 178.560 176.870 0.040 0.000 1.127 149 L CA 0.256 55.109 54.840 0.023 0.000 0.884 149 L CB -0.174 41.893 42.059 0.013 0.000 1.065 149 L HN -0.174 nan 8.230 nan 0.000 0.457 150 R N -0.435 120.100 120.500 0.058 0.000 2.690 150 R HA 0.199 4.539 4.340 0.000 0.000 0.419 150 R C -0.258 176.117 176.300 0.125 0.000 1.090 150 R CA -0.255 55.895 56.100 0.084 0.000 1.064 150 R CB 0.303 30.651 30.300 0.081 0.000 1.391 150 R HN 0.078 nan 8.270 nan 0.000 0.586 151 N N 0.595 119.347 118.700 0.087 0.000 2.485 151 N HA 0.376 5.116 4.740 0.000 0.000 0.280 151 N C -0.788 174.665 175.510 -0.095 0.000 1.205 151 N CA -0.520 52.568 53.050 0.064 0.000 0.959 151 N CB 1.094 39.610 38.487 0.048 0.000 1.206 151 N HN 0.045 nan 8.380 nan 0.000 0.545 152 L N 1.877 122.905 121.223 -0.325 0.000 2.387 152 L HA 0.235 4.576 4.340 0.000 0.000 0.259 152 L C 1.220 177.931 176.870 -0.265 0.000 1.050 152 L CA -0.295 54.221 54.840 -0.541 0.000 0.922 152 L CB 0.874 42.218 42.059 -1.191 0.000 1.280 152 L HN 0.636 nan 8.230 nan 0.000 0.449 153 S N -0.337 115.291 115.700 -0.120 0.000 2.428 153 S HA -0.081 4.389 4.470 0.000 0.000 0.230 153 S C 1.797 176.368 174.600 -0.049 0.000 1.014 153 S CA 0.786 58.958 58.200 -0.046 0.000 0.957 153 S CB -0.069 63.113 63.200 -0.030 0.000 0.784 153 S HN 0.650 nan 8.310 nan 0.000 0.499 154 G N 0.650 109.402 108.800 -0.080 0.000 2.572 154 G HA2 0.039 3.999 3.960 0.000 0.000 0.216 154 G HA3 0.039 3.999 3.960 0.000 0.000 0.216 154 G C 0.654 175.518 174.900 -0.061 0.000 1.133 154 G CA -0.128 44.932 45.100 -0.066 0.000 0.791 154 G HN 0.360 nan 8.290 nan 0.000 0.538 155 Q N 0.498 120.247 119.800 -0.085 0.000 2.337 155 Q HA 0.527 4.867 4.340 0.000 0.000 0.270 155 Q C -0.203 175.821 176.000 0.039 0.000 1.002 155 Q CA 0.252 56.033 55.803 -0.037 0.000 0.888 155 Q CB 1.430 30.138 28.738 -0.050 0.000 1.222 155 Q HN 0.269 nan 8.270 nan 0.000 0.400 156 A N 1.873 124.722 122.820 0.048 0.000 2.594 156 A HA 0.683 5.003 4.320 0.000 0.000 0.295 156 A C -1.010 176.624 177.584 0.083 0.000 1.071 156 A CA -0.603 51.469 52.037 0.057 0.000 0.685 156 A CB 1.312 20.329 19.000 0.028 0.000 1.285 156 A HN 0.458 nan 8.150 nan 0.000 0.405 157 V N -1.490 118.486 119.914 0.103 0.000 2.864 157 V HA 0.950 5.071 4.120 0.000 0.000 0.314 157 V C -0.373 175.804 176.094 0.139 0.000 1.073 157 V CA -0.522 61.861 62.300 0.140 0.000 0.956 157 V CB 1.659 33.609 31.823 0.212 0.000 1.023 157 V HN 0.869 nan 8.190 nan 0.000 0.435 158 T N 3.111 117.750 114.554 0.141 0.000 2.812 158 T HA 0.566 4.916 4.350 0.000 0.000 0.282 158 T C -0.316 174.434 174.700 0.082 0.000 0.990 158 T CA -0.476 61.698 62.100 0.123 0.000 0.960 158 T CB 1.069 70.040 68.868 0.171 0.000 0.948 158 T HN 0.766 nan 8.240 nan 0.000 0.438 159 R N 2.655 123.189 120.500 0.057 0.000 2.396 159 R HA 0.598 4.938 4.340 0.000 0.000 0.292 159 R C -0.725 175.591 176.300 0.026 0.000 1.240 159 R CA -0.601 55.503 56.100 0.008 0.000 1.270 159 R CB 0.745 31.016 30.300 -0.048 0.000 1.108 159 R HN 0.514 nan 8.270 nan 0.000 0.573 160 V N -1.637 118.294 119.914 0.027 0.000 3.120 160 V HA 0.441 4.561 4.120 0.000 0.000 0.303 160 V C -0.123 175.988 176.094 0.027 0.000 1.238 160 V CA -1.156 61.165 62.300 0.035 0.000 1.008 160 V CB 1.984 33.837 31.823 0.050 0.000 1.064 160 V HN 0.133 nan 8.190 nan 0.000 0.434 161 V N 3.416 123.349 119.914 0.032 0.000 2.529 161 V HA 0.559 4.679 4.120 0.000 0.000 0.292 161 V C 1.664 177.775 176.094 0.029 0.000 1.028 161 V CA 1.745 64.064 62.300 0.032 0.000 1.074 161 V CB 0.146 31.990 31.823 0.036 0.000 0.958 161 V HN 2.051 nan 8.190 nan 0.000 0.481 162 G N 3.325 112.137 108.800 0.020 0.000 2.213 162 G HA2 -0.023 3.937 3.960 0.000 0.000 0.236 162 G HA3 -0.023 3.937 3.960 0.000 0.000 0.236 162 G C 0.983 175.856 174.900 -0.044 0.000 0.991 162 G CA 0.255 45.355 45.100 -0.001 0.000 0.629 162 G HN 2.052 nan 8.290 nan 0.000 0.517 163 G N 0.261 109.045 108.800 -0.027 0.000 2.594 163 G HA2 -0.292 3.668 3.960 0.000 0.000 0.297 163 G HA3 -0.292 3.668 3.960 0.000 0.000 0.297 163 G C 1.218 176.054 174.900 -0.107 0.000 1.273 163 G CA 1.402 46.476 45.100 -0.043 0.000 0.974 163 G HN 1.111 nan 8.290 nan 0.000 0.552 164 M N 1.554 121.049 119.600 -0.173 0.000 2.557 164 M HA 0.007 4.487 4.480 0.000 0.000 0.259 164 M C 2.745 178.705 176.300 -0.567 0.000 1.086 164 M CA 1.676 56.727 55.300 -0.415 0.000 1.096 164 M CB -0.200 32.252 32.600 -0.247 0.000 1.424 164 M HN 0.707 nan 8.290 nan 0.000 0.488 165 S N -0.182 115.231 115.700 -0.478 0.000 2.507 165 S HA -0.089 4.381 4.470 0.000 0.000 0.235 165 S C 1.777 176.248 174.600 -0.215 0.000 0.988 165 S CA 1.324 59.138 58.200 -0.644 0.000 0.944 165 S CB -0.965 61.883 63.200 -0.587 0.000 0.762 165 S HN 0.588 nan 8.310 nan 0.000 0.526 166 T N -0.498 113.935 114.554 -0.203 0.000 3.051 166 T HA -0.069 4.281 4.350 0.000 0.000 0.269 166 T C 1.437 175.966 174.700 -0.285 0.000 1.127 166 T CA 1.131 63.140 62.100 -0.152 0.000 1.107 166 T CB -0.750 68.115 68.868 -0.004 0.000 0.898 166 T HN 0.927 nan 8.240 nan 0.000 0.517 167 H N -2.091 116.902 119.070 -0.130 0.000 3.540 167 H HA 0.201 4.757 4.556 0.000 0.000 0.259 167 H C 0.538 176.081 175.328 0.358 0.000 1.197 167 H CA -1.034 55.082 56.048 0.113 0.000 1.136 167 H CB -0.476 29.359 29.762 0.121 0.000 1.605 167 H HN 0.487 nan 8.280 nan 0.000 0.657 168 W N 2.794 124.061 121.300 -0.054 0.000 2.042 168 W HA 0.265 4.925 4.660 0.000 0.000 0.358 168 W C 0.054 176.700 176.519 0.212 0.000 1.325 168 W CA 0.021 57.446 57.345 0.132 0.000 1.311 168 W CB -0.287 29.183 29.460 0.018 0.000 1.210 168 W HN -0.170 nan 8.180 nan 0.000 0.620 169 T N 0.854 115.410 114.554 0.005 0.000 3.085 169 T HA -0.020 4.330 4.350 0.000 0.000 0.263 169 T C 1.039 175.378 174.700 -0.601 0.000 1.127 169 T CA 1.120 63.066 62.100 -0.257 0.000 1.103 169 T CB -0.598 68.278 68.868 0.013 0.000 0.921 169 T HN 0.656 nan 8.240 nan 0.000 0.510 170 C N 1.116 119.659 119.300 -1.262 0.000 4.465 170 C HA -0.103 4.357 4.460 0.000 0.000 0.274 170 C C 1.129 175.639 174.990 -0.801 0.000 1.337 170 C CA -0.702 57.297 59.018 -1.698 0.000 1.822 170 C CB -2.806 24.465 27.740 -0.781 0.000 1.357 170 C HN 0.775 nan 8.230 nan 0.000 0.753 171 A N 0.921 123.475 122.820 -0.443 0.000 2.362 171 A HA 0.616 4.936 4.320 0.000 0.000 0.276 171 A C 0.753 178.255 177.584 -0.137 0.000 1.153 171 A CA 0.979 52.907 52.037 -0.182 0.000 0.813 171 A CB 0.280 19.248 19.000 -0.053 0.000 1.081 171 A HN 1.454 nan 8.150 nan 0.000 0.507 172 T N 1.259 115.749 114.554 -0.108 0.000 3.542 172 T HA 0.482 4.833 4.350 0.000 0.000 0.276 172 T C -2.659 171.990 174.700 -0.084 0.000 1.412 172 T CA -1.329 60.735 62.100 -0.060 0.000 1.664 172 T CB 0.531 69.388 68.868 -0.019 0.000 0.863 172 T HN 0.460 nan 8.240 nan 0.000 0.661 173 P HA 0.331 nan 4.420 nan 0.000 0.274 173 P C -0.194 176.965 177.300 -0.236 0.000 1.231 173 P CA -0.530 62.476 63.100 -0.157 0.000 0.790 173 P CB 1.081 32.669 31.700 -0.186 0.000 0.951 174 R N 0.821 121.098 120.500 -0.372 0.000 2.582 174 R HA 0.386 4.726 4.340 0.000 0.000 0.271 174 R C 0.058 176.242 176.300 -0.195 0.000 1.078 174 R CA -0.401 55.281 56.100 -0.696 0.000 1.127 174 R CB 0.159 29.898 30.300 -0.935 0.000 1.038 174 R HN 0.378 nan 8.270 nan 0.000 0.500 175 F N 1.976 121.696 119.950 -0.383 0.000 2.396 175 F HA 0.068 4.595 4.527 0.000 0.000 0.343 175 F C 0.921 176.534 175.800 -0.310 0.000 1.104 175 F CA -1.575 56.229 58.000 -0.327 0.000 1.161 175 F CB 0.460 39.261 39.000 -0.332 0.000 1.146 175 F HN 0.551 nan 8.300 nan 0.000 0.522 176 D N 2.658 122.983 120.400 -0.126 0.000 2.414 176 D HA 0.129 4.769 4.640 0.000 0.000 0.251 176 D C 1.077 177.284 176.300 -0.154 0.000 1.252 176 D CA -0.412 53.513 54.000 -0.126 0.000 0.999 176 D CB 0.552 41.293 40.800 -0.099 0.000 1.093 176 D HN 0.467 nan 8.370 nan 0.000 0.515 177 R N -0.439 119.997 120.500 -0.108 0.000 2.103 177 R HA -0.212 4.128 4.340 0.000 0.000 0.242 177 R C 2.049 178.291 176.300 -0.096 0.000 1.142 177 R CA 1.897 57.943 56.100 -0.091 0.000 0.960 177 R CB -0.349 29.932 30.300 -0.031 0.000 0.858 177 R HN 0.695 nan 8.270 nan 0.000 0.439 178 E N 0.787 120.925 120.200 -0.103 0.000 2.204 178 E HA -0.198 4.152 4.350 0.000 0.000 0.195 178 E C 1.487 177.974 176.600 -0.187 0.000 0.990 178 E CA 1.126 57.472 56.400 -0.090 0.000 0.821 178 E CB 0.226 29.920 29.700 -0.009 0.000 0.750 178 E HN 0.389 nan 8.360 nan 0.000 0.477 179 Q N -0.564 119.030 119.800 -0.344 0.000 2.319 179 Q HA 0.152 4.492 4.340 0.000 0.000 0.209 179 Q C 0.202 176.081 176.000 -0.201 0.000 0.884 179 Q CA -0.148 55.373 55.803 -0.470 0.000 0.938 179 Q CB 0.716 28.858 28.738 -0.994 0.000 1.098 179 Q HN -0.050 nan 8.270 nan 0.000 0.517 180 R N 2.075 122.508 120.500 -0.111 0.000 2.393 180 R HA 0.303 4.643 4.340 0.000 0.000 0.310 180 R C -2.543 173.729 176.300 -0.046 0.000 0.968 180 R CA -2.130 53.907 56.100 -0.105 0.000 0.867 180 R CB 1.043 31.114 30.300 -0.382 0.000 1.124 180 R HN -0.116 nan 8.270 nan 0.000 0.450 181 P HA -0.004 nan 4.420 nan 0.000 0.269 181 P C -0.624 176.844 177.300 0.281 0.000 1.215 181 P CA 0.003 63.189 63.100 0.144 0.000 0.780 181 P CB 0.679 32.484 31.700 0.174 0.000 0.898 182 L N 2.607 123.951 121.223 0.202 0.000 2.305 182 L HA 0.199 4.540 4.340 0.000 0.000 0.281 182 L C 1.660 178.682 176.870 0.253 0.000 1.085 182 L CA -0.323 54.700 54.840 0.306 0.000 0.813 182 L CB 0.533 42.798 42.059 0.343 0.000 1.157 182 L HN 0.355 nan 8.230 nan 0.000 0.436 183 L N 3.685 125.095 121.223 0.311 0.000 2.515 183 L HA 0.192 4.532 4.340 0.000 0.000 0.223 183 L C -0.216 176.817 176.870 0.271 0.000 1.079 183 L CA 0.252 55.174 54.840 0.137 0.000 0.857 183 L CB 0.678 42.610 42.059 -0.211 0.000 1.050 183 L HN 0.318 nan 8.230 nan 0.000 0.476 184 V N 1.762 121.842 119.914 0.276 0.000 2.443 184 V HA 0.229 4.349 4.120 0.000 0.000 0.293 184 V C -0.334 175.845 176.094 0.142 0.000 1.021 184 V CA -1.063 61.338 62.300 0.169 0.000 0.848 184 V CB 1.614 33.491 31.823 0.090 0.000 0.998 184 V HN 0.121 nan 8.190 nan 0.000 0.424 185 K N 2.530 122.905 120.400 -0.042 0.000 2.249 185 K HA 0.299 4.619 4.320 0.000 0.000 0.280 185 K C -0.331 176.243 176.600 -0.043 0.000 1.033 185 K CA -0.269 55.959 56.287 -0.099 0.000 0.946 185 K CB 0.673 32.939 32.500 -0.390 0.000 1.005 185 K HN 0.689 nan 8.250 nan 0.000 0.469 186 D N 0.841 121.242 120.400 0.002 0.000 2.723 186 D HA -0.170 4.470 4.640 0.000 0.000 0.236 186 D C -0.853 175.456 176.300 0.015 0.000 1.138 186 D CA 1.345 55.349 54.000 0.007 0.000 0.676 186 D CB -0.883 39.908 40.800 -0.015 0.000 1.069 186 D HN 0.769 nan 8.370 nan 0.000 0.430 187 D N -1.460 118.961 120.400 0.035 0.000 2.491 187 D HA 0.355 4.995 4.640 0.000 0.000 0.232 187 D C 0.775 177.112 176.300 0.062 0.000 1.334 187 D CA 0.173 54.196 54.000 0.039 0.000 0.909 187 D CB 0.319 41.136 40.800 0.028 0.000 1.513 187 D HN 0.016 nan 8.370 nan 0.000 0.514 188 A N 2.172 125.030 122.820 0.063 0.000 2.015 188 A HA -0.114 4.206 4.320 0.000 0.000 0.219 188 A C 1.652 179.285 177.584 0.082 0.000 1.163 188 A CA 1.234 53.318 52.037 0.079 0.000 0.646 188 A CB 0.095 19.133 19.000 0.064 0.000 0.806 188 A HN 0.400 nan 8.150 nan 0.000 0.448 189 D N -0.037 120.402 120.400 0.064 0.000 2.123 189 D HA 0.037 4.677 4.640 0.000 0.000 0.200 189 D C 2.289 178.629 176.300 0.066 0.000 0.976 189 D CA 1.376 55.412 54.000 0.060 0.000 0.831 189 D CB -0.353 40.473 40.800 0.043 0.000 0.974 189 D HN 0.367 nan 8.370 nan 0.000 0.469 190 A N 0.732 123.587 122.820 0.058 0.000 1.902 190 A HA -0.227 4.093 4.320 0.000 0.000 0.217 190 A C 1.971 179.600 177.584 0.074 0.000 1.181 190 A CA 2.121 54.189 52.037 0.052 0.000 0.623 190 A CB -0.691 18.332 19.000 0.037 0.000 0.818 190 A HN 0.196 nan 8.150 nan 0.000 0.443 191 D N -0.365 120.103 120.400 0.114 0.000 2.097 191 D HA -0.158 4.482 4.640 0.000 0.000 0.195 191 D C 1.345 177.814 176.300 0.281 0.000 0.989 191 D CA 1.584 55.700 54.000 0.193 0.000 0.827 191 D CB -0.159 40.781 40.800 0.234 0.000 0.966 191 D HN 0.344 nan 8.370 nan 0.000 0.456 192 D N -0.276 120.256 120.400 0.220 0.000 2.123 192 D HA -0.148 4.492 4.640 0.000 0.000 0.196 192 D C 1.975 178.389 176.300 0.190 0.000 0.992 192 D CA 1.525 55.655 54.000 0.217 0.000 0.833 192 D CB -0.593 40.285 40.800 0.131 0.000 0.954 192 D HN 0.323 nan 8.370 nan 0.000 0.455 193 A N 0.596 123.487 122.820 0.118 0.000 1.902 193 A HA -0.210 4.110 4.320 0.000 0.000 0.217 193 A C 2.150 179.767 177.584 0.055 0.000 1.181 193 A CA 1.992 54.075 52.037 0.077 0.000 0.623 193 A CB -0.590 18.437 19.000 0.046 0.000 0.818 193 A HN 0.201 nan 8.150 nan 0.000 0.443 194 E N -0.819 119.392 120.200 0.018 0.000 2.051 194 E HA -0.217 4.133 4.350 0.000 0.000 0.192 194 E C 1.690 178.205 176.600 -0.141 0.000 0.991 194 E CA 1.705 58.044 56.400 -0.101 0.000 0.799 194 E CB -0.488 29.099 29.700 -0.189 0.000 0.748 194 E HN 0.724 nan 8.360 nan 0.000 0.449 195 W N 0.681 121.952 121.300 -0.048 0.000 2.363 195 W HA -0.112 4.548 4.660 0.000 0.000 0.296 195 W C 2.174 178.700 176.519 0.011 0.000 1.212 195 W CA 1.223 58.509 57.345 -0.098 0.000 1.260 195 W CB -0.369 29.076 29.460 -0.025 0.000 1.131 195 W HN 0.262 nan 8.180 nan 0.000 0.530 196 D N -0.067 120.510 120.400 0.295 0.000 2.097 196 D HA -0.203 4.437 4.640 0.000 0.000 0.195 196 D C 2.152 178.530 176.300 0.130 0.000 0.989 196 D CA 1.469 55.605 54.000 0.227 0.000 0.827 196 D CB -0.199 40.688 40.800 0.145 0.000 0.966 196 D HN -0.056 nan 8.370 nan 0.000 0.456 197 R N -0.375 120.154 120.500 0.049 0.000 2.083 197 R HA -0.105 4.235 4.340 0.000 0.000 0.237 197 R C 2.451 178.717 176.300 -0.057 0.000 1.137 197 R CA 1.290 57.380 56.100 -0.016 0.000 0.951 197 R CB -0.304 29.966 30.300 -0.050 0.000 0.851 197 R HN 0.270 nan 8.270 nan 0.000 0.434 198 L N -0.858 120.299 121.223 -0.109 0.000 2.056 198 L HA -0.167 4.173 4.340 0.000 0.000 0.207 198 L C 2.241 179.057 176.870 -0.091 0.000 1.078 198 L CA 1.059 55.783 54.840 -0.192 0.000 0.749 198 L CB -0.521 41.315 42.059 -0.371 0.000 0.901 198 L HN 0.206 nan 8.230 nan 0.000 0.433 199 Y N 0.234 120.544 120.300 0.017 0.000 2.293 199 Y HA -0.192 4.358 4.550 0.000 0.000 0.291 199 Y C 2.824 178.706 175.900 -0.031 0.000 1.137 199 Y CA 1.329 59.442 58.100 0.022 0.000 1.202 199 Y CB -0.975 37.530 38.460 0.074 0.000 0.990 199 Y HN 0.130 nan 8.280 nan 0.000 0.537 200 T N -0.537 114.081 114.554 0.106 0.000 2.812 200 T HA -0.157 4.193 4.350 0.000 0.000 0.264 200 T C 1.992 176.652 174.700 -0.066 0.000 1.042 200 T CA 1.343 63.458 62.100 0.025 0.000 1.140 200 T CB -0.083 68.794 68.868 0.015 0.000 0.870 200 T HN 0.207 nan 8.240 nan 0.000 0.445 201 K N 0.929 121.236 120.400 -0.154 0.000 2.026 201 K HA -0.018 4.303 4.320 0.000 0.000 0.208 201 K C 2.550 178.817 176.600 -0.556 0.000 1.048 201 K CA 1.187 57.255 56.287 -0.365 0.000 0.929 201 K CB -0.291 31.967 32.500 -0.402 0.000 0.713 201 K HN 0.267 nan 8.250 nan 0.000 0.439 202 A N 1.352 123.967 122.820 -0.340 0.000 1.902 202 A HA -0.199 4.121 4.320 0.000 0.000 0.217 202 A C 1.801 179.397 177.584 0.019 0.000 1.181 202 A CA 1.707 53.620 52.037 -0.207 0.000 0.623 202 A CB -0.455 18.541 19.000 -0.006 0.000 0.818 202 A HN 0.448 nan 8.150 nan 0.000 0.443 203 E N -0.616 119.630 120.200 0.076 0.000 2.153 203 E HA -0.134 4.216 4.350 0.000 0.000 0.194 203 E C 2.214 178.889 176.600 0.126 0.000 0.988 203 E CA 1.075 57.560 56.400 0.142 0.000 0.811 203 E CB -0.161 29.593 29.700 0.090 0.000 0.746 203 E HN 0.583 nan 8.360 nan 0.000 0.466 204 S N -0.365 115.354 115.700 0.032 0.000 2.368 204 S HA -0.153 4.317 4.470 0.000 0.000 0.225 204 S C 1.758 176.481 174.600 0.205 0.000 1.030 204 S CA 0.923 59.163 58.200 0.067 0.000 0.999 204 S CB -0.150 63.044 63.200 -0.010 0.000 0.844 204 S HN 0.268 nan 8.310 nan 0.000 0.459 205 Y N 0.068 120.385 120.300 0.029 0.000 2.200 205 Y HA 0.086 4.636 4.550 0.000 0.000 0.290 205 Y C 2.006 177.942 175.900 0.060 0.000 1.137 205 Y CA 0.203 58.289 58.100 -0.023 0.000 1.163 205 Y CB -1.058 37.302 38.460 -0.167 0.000 0.988 205 Y HN 0.317 nan 8.280 nan 0.000 0.518 206 F N 0.278 120.385 119.950 0.261 0.000 2.710 206 F HA 0.017 4.544 4.527 0.000 0.000 0.298 206 F C 0.780 176.689 175.800 0.181 0.000 1.137 206 F CA 0.285 58.426 58.000 0.236 0.000 1.444 206 F CB -0.318 38.837 39.000 0.259 0.000 1.111 206 F HN 0.010 nan 8.300 nan 0.000 0.580 207 Q N 0.429 120.423 119.800 0.324 0.000 2.470 207 Q HA -0.186 4.154 4.340 0.000 0.000 0.294 207 Q C 0.029 176.109 176.000 0.133 0.000 1.356 207 Q CA 0.729 56.642 55.803 0.183 0.000 0.805 207 Q CB -2.704 26.119 28.738 0.142 0.000 1.157 207 Q HN 0.214 nan 8.270 nan 0.000 0.431 208 T N 0.076 114.721 114.554 0.151 0.000 2.888 208 T HA 0.446 4.797 4.350 0.000 0.000 0.301 208 T C 0.802 175.525 174.700 0.039 0.000 1.001 208 T CA 0.593 62.743 62.100 0.084 0.000 1.147 208 T CB 1.260 70.187 68.868 0.097 0.000 0.931 208 T HN 0.484 nan 8.240 nan 0.000 0.541 209 G N 0.786 109.593 108.800 0.011 0.000 2.708 209 G HA2 0.575 4.535 3.960 0.000 0.000 0.289 209 G HA3 0.575 4.535 3.960 0.000 0.000 0.289 209 G C 0.049 174.952 174.900 0.004 0.000 1.416 209 G CA -0.619 44.480 45.100 -0.001 0.000 0.829 209 G HN 0.617 nan 8.290 nan 0.000 0.480 210 T N -2.457 112.101 114.554 0.006 0.000 3.337 210 T HA 0.267 4.617 4.350 0.000 0.000 0.299 210 T C 0.013 174.724 174.700 0.018 0.000 0.998 210 T CA 0.432 62.545 62.100 0.023 0.000 0.948 210 T CB 0.376 69.263 68.868 0.031 0.000 1.170 210 T HN 0.498 nan 8.240 nan 0.000 0.508 211 D N 0.230 120.621 120.400 -0.015 0.000 2.520 211 D HA 0.071 4.711 4.640 0.000 0.000 0.223 211 D C 1.241 177.474 176.300 -0.112 0.000 1.186 211 D CA -0.095 53.876 54.000 -0.048 0.000 0.821 211 D CB -0.044 40.724 40.800 -0.054 0.000 1.072 211 D HN 0.265 nan 8.370 nan 0.000 0.518 212 Q N -0.466 119.264 119.800 -0.116 0.000 2.435 212 Q HA 0.192 4.532 4.340 0.000 0.000 0.207 212 Q C 0.182 175.832 176.000 -0.583 0.000 0.956 212 Q CA 0.796 56.410 55.803 -0.314 0.000 0.917 212 Q CB -0.192 28.333 28.738 -0.354 0.000 0.997 212 Q HN 0.269 nan 8.270 nan 0.000 0.497 213 F N -0.284 119.502 119.950 -0.273 0.000 2.735 213 F HA 0.233 4.761 4.527 0.000 0.000 0.308 213 F C 1.252 176.830 175.800 -0.370 0.000 1.112 213 F CA -0.593 57.205 58.000 -0.338 0.000 1.235 213 F CB 0.408 39.145 39.000 -0.438 0.000 1.027 213 F HN -0.012 nan 8.300 nan 0.000 0.528 214 K N 0.416 120.709 120.400 -0.178 0.000 2.147 214 K HA -0.119 4.201 4.320 0.000 0.000 0.205 214 K C 0.703 177.210 176.600 -0.155 0.000 1.049 214 K CA 1.732 57.958 56.287 -0.101 0.000 0.936 214 K CB -0.221 32.217 32.500 -0.103 0.000 0.722 214 K HN 0.310 nan 8.250 nan 0.000 0.446 215 E N 1.672 121.662 120.200 -0.350 0.000 2.437 215 E HA 0.050 4.400 4.350 0.000 0.000 0.195 215 E C -0.648 175.819 176.600 -0.222 0.000 1.029 215 E CA -0.335 55.666 56.400 -0.665 0.000 0.948 215 E CB 0.821 29.942 29.700 -0.966 0.000 1.082 215 E HN 0.228 nan 8.360 nan 0.000 0.456 216 S N 0.748 116.445 115.700 -0.006 0.000 2.505 216 S HA 0.151 4.621 4.470 0.000 0.000 0.276 216 S C 1.260 175.929 174.600 0.115 0.000 1.274 216 S CA -0.462 57.785 58.200 0.079 0.000 1.053 216 S CB 0.443 63.753 63.200 0.183 0.000 0.919 216 S HN 0.228 nan 8.310 nan 0.000 0.490 217 I N 4.924 125.442 120.570 -0.087 0.000 2.226 217 I HA -0.181 3.989 4.170 0.000 0.000 0.245 217 I C 2.693 178.662 176.117 -0.248 0.000 1.100 217 I CA 1.227 62.240 61.300 -0.479 0.000 1.374 217 I CB -0.210 37.305 38.000 -0.809 0.000 1.057 217 I HN 0.715 nan 8.210 nan 0.000 0.413 218 R N -0.543 119.897 120.500 -0.101 0.000 2.075 218 R HA -0.210 4.130 4.340 0.000 0.000 0.232 218 R C 2.348 178.680 176.300 0.054 0.000 1.126 218 R CA 1.552 57.638 56.100 -0.023 0.000 0.963 218 R CB -0.623 29.673 30.300 -0.007 0.000 0.858 218 R HN 0.424 nan 8.270 nan 0.000 0.435 219 H N 1.272 120.359 119.070 0.028 0.000 2.319 219 H HA -0.068 4.488 4.556 0.000 0.000 0.299 219 H C 1.797 177.187 175.328 0.104 0.000 1.092 219 H CA 1.950 58.033 56.048 0.059 0.000 1.302 219 H CB -0.064 29.762 29.762 0.106 0.000 1.373 219 H HN 0.114 nan 8.280 nan 0.000 0.497 220 N N 0.006 118.806 118.700 0.167 0.000 2.216 220 N HA -0.124 4.616 4.740 0.000 0.000 0.183 220 N C 2.023 177.664 175.510 0.218 0.000 1.017 220 N CA 0.931 54.120 53.050 0.231 0.000 0.861 220 N CB -0.277 38.552 38.487 0.570 0.000 0.986 220 N HN 0.276 nan 8.380 nan 0.000 0.428 221 L N 1.385 122.757 121.223 0.247 0.000 2.021 221 L HA -0.171 4.169 4.340 0.000 0.000 0.215 221 L C 2.187 179.101 176.870 0.073 0.000 1.074 221 L CA 1.433 56.401 54.840 0.213 0.000 0.760 221 L CB -0.628 41.524 42.059 0.156 0.000 0.889 221 L HN -0.085 nan 8.230 nan 0.000 0.433 222 V N -1.163 118.747 119.914 -0.006 0.000 2.323 222 V HA -0.234 3.886 4.120 0.000 0.000 0.244 222 V C 2.362 178.368 176.094 -0.147 0.000 1.041 222 V CA 1.474 63.731 62.300 -0.071 0.000 1.025 222 V CB -0.591 31.163 31.823 -0.115 0.000 0.656 222 V HN 0.463 nan 8.190 nan 0.000 0.451 223 L N 1.136 122.235 121.223 -0.206 0.000 2.012 223 L HA -0.191 4.149 4.340 0.000 0.000 0.210 223 L C 2.217 179.022 176.870 -0.108 0.000 1.073 223 L CA 2.119 56.838 54.840 -0.202 0.000 0.748 223 L CB -0.946 40.950 42.059 -0.272 0.000 0.891 223 L HN 0.337 nan 8.230 nan 0.000 0.431 224 N N -0.307 118.377 118.700 -0.027 0.000 2.188 224 N HA -0.192 4.548 4.740 0.000 0.000 0.184 224 N C 1.834 177.328 175.510 -0.026 0.000 1.018 224 N CA 1.235 54.287 53.050 0.003 0.000 0.858 224 N CB -0.327 38.187 38.487 0.045 0.000 0.989 224 N HN 0.272 nan 8.380 nan 0.000 0.426 225 K N 1.430 121.810 120.400 -0.034 0.000 2.025 225 K HA 0.090 4.410 4.320 0.000 0.000 0.207 225 K C 1.949 178.507 176.600 -0.071 0.000 1.049 225 K CA 0.842 57.109 56.287 -0.032 0.000 0.933 225 K CB -0.463 32.032 32.500 -0.007 0.000 0.714 225 K HN 0.114 nan 8.250 nan 0.000 0.438 226 L N 0.081 121.193 121.223 -0.185 0.000 2.093 226 L HA -0.148 4.193 4.340 0.000 0.000 0.208 226 L C 2.201 178.919 176.870 -0.253 0.000 1.085 226 L CA 1.608 56.228 54.840 -0.367 0.000 0.755 226 L CB -0.724 40.692 42.059 -1.072 0.000 0.904 226 L HN 0.242 nan 8.230 nan 0.000 0.435 227 T N -0.777 113.668 114.554 -0.183 0.000 2.708 227 T HA -0.252 4.098 4.350 0.000 0.000 0.266 227 T C 1.768 176.525 174.700 0.095 0.000 1.037 227 T CA 1.678 63.820 62.100 0.070 0.000 1.146 227 T CB -0.182 68.733 68.868 0.079 0.000 0.865 227 T HN 0.420 nan 8.240 nan 0.000 0.435 228 E N 0.877 121.097 120.200 0.033 0.000 2.070 228 E HA -0.241 4.109 4.350 0.000 0.000 0.197 228 E C 2.050 178.660 176.600 0.016 0.000 1.004 228 E CA 1.271 57.682 56.400 0.019 0.000 0.805 228 E CB -0.049 29.644 29.700 -0.010 0.000 0.744 228 E HN 0.387 nan 8.360 nan 0.000 0.451 229 E N -0.374 119.829 120.200 0.004 0.000 2.150 229 E HA -0.146 4.204 4.350 0.000 0.000 0.193 229 E C 0.742 177.244 176.600 -0.163 0.000 0.985 229 E CA 0.891 57.233 56.400 -0.097 0.000 0.814 229 E CB -0.098 29.509 29.700 -0.154 0.000 0.752 229 E HN 0.460 nan 8.360 nan 0.000 0.466 230 Y N 0.644 120.987 120.300 0.072 0.000 2.801 230 Y HA 0.216 4.766 4.550 0.000 0.000 0.318 230 Y C 0.328 176.288 175.900 0.101 0.000 1.073 230 Y CA -0.384 57.787 58.100 0.118 0.000 1.360 230 Y CB 0.201 38.809 38.460 0.247 0.000 1.220 230 Y HN -0.311 nan 8.280 nan 0.000 0.536 231 K N 0.786 121.278 120.400 0.152 0.000 2.395 231 K HA 0.170 4.490 4.320 0.000 0.000 0.283 231 K C 1.129 177.791 176.600 0.103 0.000 1.068 231 K CA 1.003 57.361 56.287 0.117 0.000 1.039 231 K CB -0.227 32.309 32.500 0.060 0.000 0.924 231 K HN 0.735 nan 8.250 nan 0.000 0.468 232 G N 3.339 112.205 108.800 0.110 0.000 2.153 232 G HA2 -0.318 3.642 3.960 0.000 0.000 0.252 232 G HA3 -0.318 3.642 3.960 0.000 0.000 0.252 232 G C 0.525 175.478 174.900 0.090 0.000 0.994 232 G CA 0.787 45.937 45.100 0.084 0.000 0.698 232 G HN 0.741 nan 8.290 nan 0.000 0.521 233 Q N -1.226 118.653 119.800 0.131 0.000 2.462 233 Q HA 0.261 4.601 4.340 0.000 0.000 0.224 233 Q C 1.360 177.419 176.000 0.098 0.000 0.911 233 Q CA 0.465 56.345 55.803 0.128 0.000 0.925 233 Q CB 0.647 29.493 28.738 0.180 0.000 1.063 233 Q HN 0.561 nan 8.270 nan 0.000 0.572 234 R N 0.622 121.179 120.500 0.096 0.000 2.771 234 R HA 0.378 4.718 4.340 0.000 0.000 0.274 234 R C -1.514 174.746 176.300 -0.067 0.000 0.987 234 R CA -0.781 55.266 56.100 -0.088 0.000 0.908 234 R CB 1.590 31.620 30.300 -0.450 0.000 1.213 234 R HN -0.031 nan 8.270 nan 0.000 0.468 235 D N 1.551 121.848 120.400 -0.173 0.000 2.163 235 D HA 0.365 5.005 4.640 0.000 0.000 0.248 235 D C -0.686 175.412 176.300 -0.337 0.000 1.035 235 D CA 0.060 53.997 54.000 -0.105 0.000 0.872 235 D CB 1.158 41.927 40.800 -0.051 0.000 1.183 235 D HN 0.154 nan 8.370 nan 0.000 0.445 236 F N 0.736 120.678 119.950 -0.014 0.000 2.508 236 F HA 0.352 4.879 4.527 0.000 0.000 0.325 236 F C 0.712 176.514 175.800 0.003 0.000 1.090 236 F CA -0.629 57.355 58.000 -0.027 0.000 0.945 236 F CB 1.835 40.811 39.000 -0.039 0.000 1.156 236 F HN 0.220 nan 8.300 nan 0.000 0.463 237 Q N 0.207 120.101 119.800 0.158 0.000 2.831 237 Q HA 0.380 4.720 4.340 0.000 0.000 0.322 237 Q C -1.498 174.603 176.000 0.169 0.000 0.923 237 Q CA -1.302 54.585 55.803 0.140 0.000 0.767 237 Q CB 1.735 30.524 28.738 0.085 0.000 1.469 237 Q HN 0.616 nan 8.270 nan 0.000 0.496 238 Q N 0.758 120.677 119.800 0.200 0.000 2.352 238 Q HA 0.290 4.630 4.340 0.000 0.000 0.260 238 Q C -0.628 175.432 176.000 0.100 0.000 0.976 238 Q CA -0.325 55.608 55.803 0.217 0.000 0.881 238 Q CB 0.637 29.463 28.738 0.147 0.000 1.235 238 Q HN 0.569 nan 8.270 nan 0.000 0.419 239 I N 5.930 126.538 120.570 0.064 0.000 2.683 239 I HA 0.003 4.173 4.170 0.000 0.000 0.286 239 I C -1.968 174.164 176.117 0.024 0.000 1.175 239 I CA -1.627 59.689 61.300 0.026 0.000 1.429 239 I CB 0.346 38.335 38.000 -0.019 0.000 1.371 239 I HN 0.478 nan 8.210 nan 0.000 0.569 240 P HA 0.245 nan 4.420 nan 0.000 0.271 240 P C -0.962 176.328 177.300 -0.017 0.000 1.233 240 P CA 0.104 63.204 63.100 0.000 0.000 0.764 240 P CB 0.436 32.126 31.700 -0.018 0.000 0.825 241 L N 2.401 123.621 121.223 -0.005 0.000 2.365 241 L HA 0.620 4.961 4.340 0.000 0.000 0.273 241 L C 0.393 177.239 176.870 -0.039 0.000 1.000 241 L CA -1.201 53.630 54.840 -0.014 0.000 0.819 241 L CB 2.105 44.220 42.059 0.094 0.000 1.284 241 L HN 0.246 nan 8.230 nan 0.000 0.418 242 A N 3.184 125.938 122.820 -0.109 0.000 2.671 242 A HA 0.723 5.043 4.320 0.000 0.000 0.306 242 A C 0.095 177.674 177.584 -0.009 0.000 1.473 242 A CA 0.188 52.197 52.037 -0.046 0.000 1.155 242 A CB -0.477 18.419 19.000 -0.174 0.000 1.123 242 A HN 0.798 nan 8.150 nan 0.000 0.545 243 A N 1.836 124.620 122.820 -0.061 0.000 2.590 243 A HA 0.722 5.042 4.320 0.000 0.000 0.294 243 A C -0.488 176.962 177.584 -0.222 0.000 1.046 243 A CA -0.485 51.414 52.037 -0.230 0.000 0.684 243 A CB 0.700 19.348 19.000 -0.586 0.000 1.279 243 A HN 0.645 nan 8.150 nan 0.000 0.415 244 T N 1.395 115.798 114.554 -0.253 0.000 2.841 244 T HA 0.517 4.867 4.350 0.000 0.000 0.285 244 T C -0.042 174.507 174.700 -0.251 0.000 0.991 244 T CA -0.443 61.542 62.100 -0.190 0.000 0.966 244 T CB 1.258 70.074 68.868 -0.087 0.000 0.962 244 T HN 0.732 nan 8.240 nan 0.000 0.438 245 R N 2.186 122.529 120.500 -0.262 0.000 2.389 245 R HA 0.281 4.621 4.340 0.000 0.000 0.295 245 R C 0.651 176.875 176.300 -0.128 0.000 1.075 245 R CA -0.424 55.517 56.100 -0.263 0.000 1.005 245 R CB 0.392 30.502 30.300 -0.316 0.000 0.987 245 R HN 0.388 nan 8.270 nan 0.000 0.452 246 R N 1.070 121.551 120.500 -0.031 0.000 2.279 246 R HA 0.150 4.490 4.340 0.000 0.000 0.195 246 R C 0.157 176.443 176.300 -0.022 0.000 0.905 246 R CA 0.611 56.711 56.100 0.000 0.000 1.044 246 R CB 0.383 30.719 30.300 0.060 0.000 1.056 246 R HN 0.768 nan 8.270 nan 0.000 0.535 247 S N -1.464 114.233 115.700 -0.005 0.000 2.672 247 S HA 0.382 4.852 4.470 0.000 0.000 0.271 247 S C -2.579 171.992 174.600 -0.049 0.000 1.171 247 S CA -1.031 57.153 58.200 -0.027 0.000 0.817 247 S CB 2.021 65.220 63.200 -0.003 0.000 1.150 247 S HN -0.258 nan 8.310 nan 0.000 0.478 248 P HA -0.010 nan 4.420 nan 0.000 0.220 248 P C 1.056 178.330 177.300 -0.043 0.000 1.144 248 P CA 1.927 64.987 63.100 -0.066 0.000 0.800 248 P CB -0.241 31.437 31.700 -0.037 0.000 0.772 249 T N -6.782 107.781 114.554 0.014 0.000 3.084 249 T HA 0.298 4.648 4.350 0.000 0.000 0.270 249 T C -0.206 174.564 174.700 0.116 0.000 1.008 249 T CA -0.364 61.767 62.100 0.052 0.000 0.900 249 T CB -0.509 68.403 68.868 0.075 0.000 1.084 249 T HN -0.108 nan 8.240 nan 0.000 0.538 250 F N 1.441 121.338 119.950 -0.089 0.000 2.573 250 F HA 0.647 5.174 4.527 0.000 0.000 0.316 250 F C -1.750 173.938 175.800 -0.187 0.000 1.148 250 F CA -1.212 56.735 58.000 -0.089 0.000 0.940 250 F CB 1.972 40.936 39.000 -0.061 0.000 1.214 250 F HN -0.111 nan 8.300 nan 0.000 0.448 251 V N 5.112 124.645 119.914 -0.635 0.000 2.448 251 V HA 0.307 4.427 4.120 0.000 0.000 0.295 251 V C -0.432 175.109 176.094 -0.921 0.000 1.025 251 V CA -0.855 61.007 62.300 -0.730 0.000 0.859 251 V CB 1.689 32.929 31.823 -0.971 0.000 0.988 251 V HN 0.735 nan 8.190 nan 0.000 0.431 252 E N 4.296 124.229 120.200 -0.446 0.000 1.996 252 E HA 0.168 4.518 4.350 0.000 0.000 0.280 252 E C -1.112 175.285 176.600 -0.338 0.000 1.092 252 E CA -0.555 55.728 56.400 -0.195 0.000 0.862 252 E CB 0.434 30.190 29.700 0.094 0.000 1.066 252 E HN 0.628 nan 8.360 nan 0.000 0.396 253 W N 2.983 124.178 121.300 -0.175 0.000 2.216 253 W HA 0.102 4.762 4.660 0.000 0.000 0.326 253 W C 0.669 177.210 176.519 0.038 0.000 1.319 253 W CA -0.482 56.736 57.345 -0.211 0.000 1.213 253 W CB 0.774 29.860 29.460 -0.624 0.000 1.171 253 W HN 0.322 nan 8.180 nan 0.000 0.557 254 S N 1.783 117.673 115.700 0.316 0.000 2.634 254 S HA 0.626 5.096 4.470 0.000 0.000 0.261 254 S C 0.200 175.226 174.600 0.710 0.000 1.271 254 S CA -0.409 58.053 58.200 0.438 0.000 0.985 254 S CB 1.163 64.631 63.200 0.447 0.000 0.968 254 S HN 0.546 nan 8.310 nan 0.000 0.568 255 S N -0.884 115.197 115.700 0.635 0.000 2.671 255 S HA 0.621 5.092 4.470 0.000 0.000 0.270 255 S C 0.668 175.471 174.600 0.337 0.000 1.166 255 S CA -0.321 58.188 58.200 0.515 0.000 0.868 255 S CB 0.384 63.817 63.200 0.389 0.000 1.190 255 S HN 0.794 nan 8.310 nan 0.000 0.494 256 A N 1.612 124.521 122.820 0.148 0.000 1.917 256 A HA -0.172 4.149 4.320 0.000 0.000 0.219 256 A C 2.011 179.640 177.584 0.076 0.000 1.182 256 A CA 2.170 54.248 52.037 0.068 0.000 0.633 256 A CB -1.567 17.446 19.000 0.022 0.000 0.819 256 A HN 0.858 nan 8.150 nan 0.000 0.448 257 N N -0.564 118.192 118.700 0.093 0.000 2.149 257 N HA -0.158 4.582 4.740 0.000 0.000 0.188 257 N C 1.538 177.076 175.510 0.046 0.000 1.019 257 N CA 2.052 55.132 53.050 0.050 0.000 0.857 257 N CB -0.209 38.322 38.487 0.073 0.000 0.997 257 N HN 0.481 nan 8.380 nan 0.000 0.426 258 T N 0.446 115.077 114.554 0.128 0.000 2.777 258 T HA -0.052 4.298 4.350 0.000 0.000 0.266 258 T C 2.085 176.822 174.700 0.062 0.000 1.040 258 T CA 1.103 63.282 62.100 0.133 0.000 1.141 258 T CB -0.214 68.813 68.868 0.264 0.000 0.868 258 T HN 0.055 nan 8.240 nan 0.000 0.444 259 V N -0.374 119.556 119.914 0.027 0.000 2.379 259 V HA 0.142 4.262 4.120 0.000 0.000 0.245 259 V C 0.504 176.550 176.094 -0.080 0.000 1.044 259 V CA 0.951 63.185 62.300 -0.111 0.000 1.036 259 V CB -0.387 31.310 31.823 -0.209 0.000 0.664 259 V HN 0.473 nan 8.190 nan 0.000 0.453 260 F N 1.015 120.833 119.950 -0.220 0.000 2.605 260 F HA 0.394 4.921 4.527 0.000 0.000 0.320 260 F C 0.249 175.927 175.800 -0.203 0.000 1.159 260 F CA -1.813 56.029 58.000 -0.264 0.000 0.999 260 F CB 1.454 40.245 39.000 -0.348 0.000 1.258 260 F HN 0.163 nan 8.300 nan 0.000 0.464 261 D N 4.515 124.438 120.400 -0.796 0.000 2.371 261 D HA -0.043 4.597 4.640 0.000 0.000 0.221 261 D C 1.167 177.178 176.300 -0.483 0.000 0.986 261 D CA 1.097 54.800 54.000 -0.494 0.000 0.899 261 D CB -0.051 40.522 40.800 -0.379 0.000 0.902 261 D HN 0.658 nan 8.370 nan 0.000 0.530 262 L N -1.945 118.791 121.223 -0.811 0.000 4.696 262 L HA -0.241 4.099 4.340 0.000 0.000 0.425 262 L C -0.223 176.593 176.870 -0.089 0.000 1.115 262 L CA 0.406 55.063 54.840 -0.305 0.000 0.996 262 L CB -1.347 40.709 42.059 -0.006 0.000 2.077 262 L HN 0.238 nan 8.230 nan 0.000 0.792 263 Q N 0.987 120.641 119.800 -0.243 0.000 2.332 263 Q HA 0.222 4.562 4.340 0.000 0.000 0.263 263 Q C 0.410 176.474 176.000 0.107 0.000 0.979 263 Q CA -0.024 55.734 55.803 -0.075 0.000 0.885 263 Q CB 0.631 29.294 28.738 -0.125 0.000 1.218 263 Q HN 0.148 nan 8.270 nan 0.000 0.405 264 N N 2.017 120.778 118.700 0.102 0.000 2.441 264 N HA 0.109 4.849 4.740 0.000 0.000 0.251 264 N C -0.238 175.333 175.510 0.102 0.000 1.242 264 N CA 0.404 53.517 53.050 0.106 0.000 0.898 264 N CB 0.630 39.080 38.487 -0.063 0.000 1.100 264 N HN 0.274 nan 8.380 nan 0.000 0.443 265 R N 0.839 121.421 120.500 0.136 0.000 2.725 265 R HA 0.450 4.790 4.340 0.000 0.000 0.277 265 R C -2.607 173.746 176.300 0.088 0.000 0.987 265 R CA -1.625 54.549 56.100 0.122 0.000 0.901 265 R CB 1.896 32.303 30.300 0.178 0.000 1.207 265 R HN 0.339 nan 8.270 nan 0.000 0.463 266 P HA 0.076 nan 4.420 nan 0.000 0.271 266 P C -1.242 176.111 177.300 0.089 0.000 1.216 266 P CA -0.196 62.990 63.100 0.144 0.000 0.776 266 P CB 0.587 32.429 31.700 0.238 0.000 0.881 267 N N -0.758 117.983 118.700 0.069 0.000 3.102 267 N HA 0.294 5.034 4.740 0.000 0.000 0.299 267 N C 0.497 176.023 175.510 0.026 0.000 1.482 267 N CA -0.760 52.312 53.050 0.035 0.000 0.785 267 N CB -0.513 37.982 38.487 0.014 0.000 1.680 267 N HN 0.027 nan 8.380 nan 0.000 0.594 268 T N -0.841 113.720 114.554 0.011 0.000 2.788 268 T HA -0.093 4.257 4.350 0.000 0.000 0.268 268 T C 0.317 175.018 174.700 0.003 0.000 1.044 268 T CA 1.594 63.697 62.100 0.005 0.000 1.139 268 T CB -0.430 68.437 68.868 -0.002 0.000 0.867 268 T HN 0.499 nan 8.240 nan 0.000 0.454 269 D N 0.988 121.386 120.400 -0.003 0.000 2.317 269 D HA 0.206 4.846 4.640 0.000 0.000 0.211 269 D C 0.762 177.064 176.300 0.002 0.000 0.966 269 D CA 0.386 54.381 54.000 -0.008 0.000 0.876 269 D CB 0.118 40.903 40.800 -0.025 0.000 0.927 269 D HN 0.400 nan 8.370 nan 0.000 0.519 270 A N 0.767 123.598 122.820 0.018 0.000 3.266 270 A HA 0.325 4.645 4.320 0.000 0.000 0.310 270 A C -1.896 175.733 177.584 0.076 0.000 1.066 270 A CA -0.848 51.214 52.037 0.043 0.000 0.839 270 A CB 0.913 19.940 19.000 0.045 0.000 1.192 270 A HN -0.173 nan 8.150 nan 0.000 0.496 271 P HA -0.181 nan 4.420 nan 0.000 0.218 271 P C 0.612 178.005 177.300 0.156 0.000 1.146 271 P CA 1.404 64.551 63.100 0.078 0.000 0.813 271 P CB 0.352 32.064 31.700 0.021 0.000 0.778 272 E N -0.730 119.577 120.200 0.178 0.000 2.501 272 E HA 0.115 4.465 4.350 0.000 0.000 0.201 272 E C 0.275 177.110 176.600 0.392 0.000 1.016 272 E CA -0.089 56.509 56.400 0.330 0.000 0.920 272 E CB 0.371 30.169 29.700 0.164 0.000 1.023 272 E HN 0.464 nan 8.360 nan 0.000 0.474 273 E N 1.119 121.465 120.200 0.243 0.000 2.250 273 E HA 0.413 4.763 4.350 0.000 0.000 0.269 273 E C -0.295 176.350 176.600 0.075 0.000 1.018 273 E CA -0.502 55.981 56.400 0.138 0.000 0.873 273 E CB 1.371 31.148 29.700 0.129 0.000 1.134 273 E HN -0.104 nan 8.360 nan 0.000 0.403 274 R N 1.987 122.500 120.500 0.021 0.000 2.468 274 R HA 0.396 4.736 4.340 0.000 0.000 0.302 274 R C -1.589 174.791 176.300 0.133 0.000 1.041 274 R CA -0.524 55.557 56.100 -0.031 0.000 0.899 274 R CB 0.940 31.095 30.300 -0.241 0.000 1.167 274 R HN 0.381 nan 8.270 nan 0.000 0.483 275 F N 2.147 122.083 119.950 -0.024 0.000 2.588 275 F HA 0.454 4.981 4.527 0.000 0.000 0.314 275 F C -1.604 174.136 175.800 -0.101 0.000 1.134 275 F CA -0.683 57.298 58.000 -0.030 0.000 0.961 275 F CB 2.069 41.124 39.000 0.091 0.000 1.239 275 F HN 0.374 nan 8.300 nan 0.000 0.448 276 N N 4.581 122.552 118.700 -1.216 0.000 2.295 276 N HA 0.596 5.336 4.740 0.000 0.000 0.293 276 N C -2.074 172.447 175.510 -1.648 0.000 1.040 276 N CA -0.651 51.671 53.050 -1.213 0.000 0.840 276 N CB 2.384 40.369 38.487 -0.836 0.000 1.468 276 N HN 0.576 nan 8.380 nan 0.000 0.478 277 L N 2.588 123.070 121.223 -1.235 0.000 2.296 277 L HA 0.639 4.979 4.340 0.000 0.000 0.286 277 L C -1.689 174.660 176.870 -0.869 0.000 1.023 277 L CA -0.292 54.071 54.840 -0.796 0.000 0.812 277 L CB 0.182 42.113 42.059 -0.214 0.000 1.223 277 L HN 0.463 nan 8.230 nan 0.000 0.421 278 F N 6.687 126.391 119.950 -0.410 0.000 2.359 278 F HA 0.544 5.071 4.527 0.000 0.000 0.370 278 F C -2.099 173.649 175.800 -0.088 0.000 1.077 278 F CA -2.036 55.817 58.000 -0.245 0.000 1.136 278 F CB 0.629 39.445 39.000 -0.307 0.000 1.387 278 F HN 0.423 nan 8.300 nan 0.000 0.468 279 P HA 0.298 nan 4.420 nan 0.000 0.276 279 P C -0.029 177.332 177.300 0.101 0.000 1.261 279 P CA -0.298 62.847 63.100 0.075 0.000 0.800 279 P CB 0.982 32.704 31.700 0.037 0.000 1.066 280 A N -1.183 121.681 122.820 0.072 0.000 2.745 280 A HA -0.099 4.221 4.320 0.000 0.000 0.296 280 A C -0.066 177.557 177.584 0.064 0.000 1.500 280 A CA 0.745 52.818 52.037 0.060 0.000 0.766 280 A CB -2.414 16.621 19.000 0.059 0.000 1.030 280 A HN 0.255 nan 8.150 nan 0.000 0.489 281 V N -0.176 119.790 119.914 0.088 0.000 2.409 281 V HA 0.657 4.777 4.120 0.000 0.000 0.290 281 V C 0.616 176.728 176.094 0.031 0.000 1.017 281 V CA -0.334 62.024 62.300 0.096 0.000 0.841 281 V CB 1.493 33.467 31.823 0.252 0.000 1.003 281 V HN 1.464 nan 8.190 nan 0.000 0.426 282 A N 4.231 127.037 122.820 -0.024 0.000 2.354 282 A HA 0.437 4.757 4.320 0.000 0.000 0.281 282 A C 0.176 177.752 177.584 -0.012 0.000 1.174 282 A CA -0.169 51.841 52.037 -0.045 0.000 0.828 282 A CB -0.104 18.888 19.000 -0.013 0.000 1.099 282 A HN 0.885 nan 8.150 nan 0.000 0.516 283 C N 3.124 122.392 119.300 -0.054 0.000 2.394 283 C HA 0.327 4.787 4.460 0.000 0.000 0.362 283 C C 1.361 176.335 174.990 -0.026 0.000 1.268 283 C CA -0.326 58.652 59.018 -0.067 0.000 1.828 283 C CB -0.595 27.085 27.740 -0.101 0.000 2.442 283 C HN 1.013 nan 8.230 nan 0.000 0.549 284 E N 1.051 121.268 120.200 0.029 0.000 2.206 284 E HA 0.119 4.470 4.350 0.000 0.000 0.195 284 E C 0.458 177.049 176.600 -0.015 0.000 0.935 284 E CA 0.444 56.857 56.400 0.022 0.000 0.875 284 E CB 0.487 30.228 29.700 0.069 0.000 0.841 284 E HN 0.601 nan 8.360 nan 0.000 0.477 285 R N 0.471 120.975 120.500 0.007 0.000 2.604 285 R HA 0.258 4.598 4.340 0.000 0.000 0.270 285 R C -1.361 174.934 176.300 -0.008 0.000 1.052 285 R CA -0.496 55.596 56.100 -0.013 0.000 0.902 285 R CB 2.481 32.763 30.300 -0.032 0.000 1.233 285 R HN -0.058 nan 8.270 nan 0.000 0.455 286 V N 0.120 120.012 119.914 -0.037 0.000 2.532 286 V HA 0.624 4.744 4.120 0.000 0.000 0.295 286 V C -0.177 175.878 176.094 -0.066 0.000 1.041 286 V CA -0.736 61.512 62.300 -0.087 0.000 0.926 286 V CB 1.745 33.477 31.823 -0.150 0.000 0.992 286 V HN 0.388 nan 8.190 nan 0.000 0.457 287 V N 5.639 125.498 119.914 -0.091 0.000 2.364 287 V HA 0.443 4.563 4.120 0.000 0.000 0.272 287 V C 0.635 176.704 176.094 -0.042 0.000 1.036 287 V CA -0.417 61.852 62.300 -0.053 0.000 0.880 287 V CB 0.635 32.443 31.823 -0.025 0.000 0.991 287 V HN 0.936 nan 8.190 nan 0.000 0.460 288 R N 3.967 124.459 120.500 -0.014 0.000 2.410 288 R HA 0.304 4.644 4.340 0.000 0.000 0.288 288 R C 0.358 176.682 176.300 0.040 0.000 1.051 288 R CA -0.598 55.544 56.100 0.071 0.000 1.021 288 R CB 0.697 31.021 30.300 0.041 0.000 1.032 288 R HN 0.858 nan 8.270 nan 0.000 0.481 289 N N 1.692 120.425 118.700 0.054 0.000 2.326 289 N HA -0.025 4.715 4.740 0.000 0.000 0.239 289 N C 0.596 176.096 175.510 -0.017 0.000 1.301 289 N CA 0.162 53.217 53.050 0.008 0.000 0.909 289 N CB 0.439 38.926 38.487 0.000 0.000 1.156 289 N HN 0.578 nan 8.380 nan 0.000 0.462 290 A N 0.325 123.130 122.820 -0.026 0.000 1.972 290 A HA -0.058 4.262 4.320 0.000 0.000 0.219 290 A C 2.153 179.705 177.584 -0.053 0.000 1.169 290 A CA 0.908 52.924 52.037 -0.035 0.000 0.635 290 A CB -0.747 18.236 19.000 -0.027 0.000 0.810 290 A HN 0.651 nan 8.150 nan 0.000 0.446 291 L N -0.765 120.416 121.223 -0.071 0.000 2.599 291 L HA 0.002 4.342 4.340 0.000 0.000 0.230 291 L C -0.049 176.717 176.870 -0.173 0.000 1.141 291 L CA -0.112 54.669 54.840 -0.099 0.000 0.877 291 L CB -0.371 41.633 42.059 -0.091 0.000 1.009 291 L HN 0.391 nan 8.230 nan 0.000 0.447 292 N N 0.389 118.971 118.700 -0.196 0.000 2.705 292 N HA -0.183 4.557 4.740 0.000 0.000 0.255 292 N C 0.808 175.737 175.510 -0.968 0.000 1.008 292 N CA 1.051 53.861 53.050 -0.399 0.000 0.742 292 N CB -1.097 37.304 38.487 -0.145 0.000 0.906 292 N HN 0.514 nan 8.380 nan 0.000 0.541 293 S N -2.149 113.116 115.700 -0.725 0.000 2.666 293 S HA 0.290 4.760 4.470 0.000 0.000 0.239 293 S C 0.235 174.612 174.600 -0.371 0.000 1.031 293 S CA -0.294 57.537 58.200 -0.616 0.000 1.015 293 S CB 1.597 64.642 63.200 -0.258 0.000 0.981 293 S HN 0.384 nan 8.310 nan 0.000 0.547 294 E N 0.425 120.524 120.200 -0.170 0.000 2.378 294 E HA 0.372 4.722 4.350 0.000 0.000 0.283 294 E C -1.724 175.039 176.600 0.272 0.000 0.979 294 E CA -0.736 55.761 56.400 0.161 0.000 0.795 294 E CB 1.338 31.096 29.700 0.097 0.000 1.221 294 E HN 0.088 nan 8.360 nan 0.000 0.428 295 I N 3.506 124.202 120.570 0.210 0.000 2.395 295 I HA 0.123 4.293 4.170 0.000 0.000 0.289 295 I C 0.951 176.994 176.117 -0.122 0.000 1.023 295 I CA 0.125 61.373 61.300 -0.087 0.000 1.350 295 I CB 1.230 38.930 38.000 -0.500 0.000 1.409 295 I HN 0.675 nan 8.210 nan 0.000 0.507 296 E N 3.288 123.426 120.200 -0.104 0.000 2.389 296 E HA 0.087 4.437 4.350 0.000 0.000 0.199 296 E C 0.268 176.894 176.600 0.043 0.000 0.978 296 E CA 0.362 56.768 56.400 0.011 0.000 0.912 296 E CB 0.588 30.304 29.700 0.026 0.000 0.907 296 E HN 0.745 nan 8.360 nan 0.000 0.494 297 S N -0.508 115.148 115.700 -0.074 0.000 2.643 297 S HA 0.482 4.952 4.470 0.000 0.000 0.266 297 S C -1.613 172.980 174.600 -0.012 0.000 1.130 297 S CA -1.062 57.179 58.200 0.069 0.000 0.817 297 S CB 1.204 64.456 63.200 0.088 0.000 1.107 297 S HN 0.010 nan 8.310 nan 0.000 0.471 298 L N 1.644 122.935 121.223 0.113 0.000 2.356 298 L HA 0.672 5.012 4.340 0.000 0.000 0.277 298 L C -0.901 175.953 176.870 -0.027 0.000 0.996 298 L CA -0.179 54.685 54.840 0.041 0.000 0.822 298 L CB 1.357 43.463 42.059 0.077 0.000 1.256 298 L HN 1.013 nan 8.230 nan 0.000 0.413 299 H N 5.295 124.323 119.070 -0.070 0.000 2.517 299 H HA 0.685 5.241 4.556 0.000 0.000 0.317 299 H C -0.464 174.811 175.328 -0.089 0.000 1.080 299 H CA -0.361 55.649 56.048 -0.063 0.000 1.301 299 H CB 0.879 30.610 29.762 -0.051 0.000 1.425 299 H HN 0.690 nan 8.280 nan 0.000 0.471 300 I N 1.544 121.892 120.570 -0.371 0.000 3.002 300 I HA 0.458 4.628 4.170 0.000 0.000 0.310 300 I C -1.341 174.785 176.117 0.015 0.000 1.087 300 I CA -1.015 60.198 61.300 -0.145 0.000 1.017 300 I CB 2.677 40.494 38.000 -0.305 0.000 1.226 300 I HN 0.702 nan 8.210 nan 0.000 0.443 301 H N 2.416 121.486 119.070 -0.000 0.000 3.108 301 H HA 0.222 4.778 4.556 0.000 0.000 0.329 301 H C -1.679 173.695 175.328 0.076 0.000 0.978 301 H CA -0.706 55.366 56.048 0.041 0.000 1.413 301 H CB 1.564 31.370 29.762 0.075 0.000 1.670 301 H HN 0.796 nan 8.280 nan 0.000 0.512 302 D N 5.579 126.115 120.400 0.227 0.000 2.339 302 D HA 0.018 4.658 4.640 0.000 0.000 0.256 302 D C 1.019 177.287 176.300 -0.053 0.000 1.214 302 D CA -0.113 53.962 54.000 0.126 0.000 0.877 302 D CB 1.090 42.046 40.800 0.260 0.000 1.111 302 D HN 0.671 nan 8.370 nan 0.000 0.478 303 L N 4.063 125.204 121.223 -0.135 0.000 2.478 303 L HA -0.060 4.280 4.340 0.000 0.000 0.223 303 L C 1.779 178.630 176.870 -0.031 0.000 1.140 303 L CA 0.029 54.760 54.840 -0.182 0.000 0.842 303 L CB -0.026 41.967 42.059 -0.109 0.000 0.953 303 L HN 0.493 nan 8.230 nan 0.000 0.452 304 I N -0.519 120.065 120.570 0.024 0.000 2.429 304 I HA -0.112 4.058 4.170 0.000 0.000 0.247 304 I C 2.714 178.867 176.117 0.060 0.000 1.099 304 I CA 1.487 62.815 61.300 0.046 0.000 1.422 304 I CB -1.110 36.925 38.000 0.058 0.000 1.112 304 I HN 0.252 nan 8.210 nan 0.000 0.430 305 S N 0.390 116.140 115.700 0.085 0.000 2.425 305 S HA 0.135 4.605 4.470 0.000 0.000 0.225 305 S C 1.843 176.498 174.600 0.092 0.000 1.024 305 S CA 0.821 59.075 58.200 0.091 0.000 0.951 305 S CB 0.051 63.324 63.200 0.122 0.000 0.796 305 S HN 0.567 nan 8.310 nan 0.000 0.498 306 G N 1.005 109.882 108.800 0.129 0.000 2.175 306 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 306 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 306 G C -0.428 174.566 174.900 0.156 0.000 0.982 306 G CA 0.110 45.332 45.100 0.203 0.000 0.641 306 G HN 0.547 nan 8.290 nan 0.000 0.527 307 D N 0.678 121.120 120.400 0.071 0.000 2.341 307 D HA 0.513 5.153 4.640 0.000 0.000 0.245 307 D C 0.908 177.019 176.300 -0.314 0.000 1.106 307 D CA 0.161 54.047 54.000 -0.190 0.000 0.905 307 D CB 0.683 41.312 40.800 -0.286 0.000 1.202 307 D HN 0.393 nan 8.370 nan 0.000 0.426 308 R N 1.258 121.417 120.500 -0.567 0.000 2.589 308 R HA 0.625 4.965 4.340 0.000 0.000 0.293 308 R C -0.693 175.079 176.300 -0.881 0.000 0.963 308 R CA -0.666 55.135 56.100 -0.499 0.000 0.905 308 R CB 1.295 31.477 30.300 -0.196 0.000 1.144 308 R HN 0.290 nan 8.270 nan 0.000 0.459 309 F N -0.204 119.552 119.950 -0.323 0.000 2.629 309 F HA 0.352 4.879 4.527 0.000 0.000 0.316 309 F C 0.061 175.600 175.800 -0.436 0.000 1.081 309 F CA -1.068 56.763 58.000 -0.281 0.000 0.954 309 F CB 1.743 40.628 39.000 -0.193 0.000 1.337 309 F HN 0.140 nan 8.300 nan 0.000 0.474 310 E N 2.400 122.581 120.200 -0.032 0.000 2.145 310 E HA 0.394 4.744 4.350 0.000 0.000 0.270 310 E C -0.935 175.675 176.600 0.017 0.000 0.906 310 E CA -0.404 55.969 56.400 -0.045 0.000 0.761 310 E CB 2.115 31.829 29.700 0.023 0.000 1.116 310 E HN 0.304 nan 8.360 nan 0.000 0.408 311 I N 2.557 123.126 120.570 -0.002 0.000 2.359 311 I HA 0.279 4.449 4.170 0.000 0.000 0.294 311 I C 0.327 176.536 176.117 0.152 0.000 0.987 311 I CA -0.769 60.564 61.300 0.055 0.000 1.225 311 I CB 1.316 39.308 38.000 -0.014 0.000 1.366 311 I HN 0.257 nan 8.210 nan 0.000 0.466 312 K N 4.626 125.117 120.400 0.152 0.000 2.164 312 K HA 0.832 5.152 4.320 0.000 0.000 0.258 312 K C -1.118 175.546 176.600 0.106 0.000 0.951 312 K CA -0.351 56.043 56.287 0.179 0.000 0.844 312 K CB 1.887 34.458 32.500 0.117 0.000 1.099 312 K HN 0.800 nan 8.250 nan 0.000 0.435 313 A N 2.616 125.441 122.820 0.008 0.000 2.606 313 A HA 0.335 4.655 4.320 0.000 0.000 0.293 313 A C -0.490 176.986 177.584 -0.180 0.000 1.082 313 A CA -0.706 51.188 52.037 -0.239 0.000 0.685 313 A CB 1.111 19.713 19.000 -0.663 0.000 1.284 313 A HN 0.814 nan 8.150 nan 0.000 0.408 314 D N -0.305 120.033 120.400 -0.104 0.000 2.144 314 D HA 0.038 4.678 4.640 0.000 0.000 0.200 314 D C 0.352 176.575 176.300 -0.130 0.000 0.978 314 D CA 1.839 55.844 54.000 0.009 0.000 0.833 314 D CB 0.168 41.032 40.800 0.107 0.000 0.961 314 D HN 0.233 nan 8.370 nan 0.000 0.470 315 V N 0.603 120.275 119.914 -0.404 0.000 2.638 315 V HA 0.246 4.366 4.120 0.000 0.000 0.306 315 V C -1.300 174.514 176.094 -0.467 0.000 1.052 315 V CA -0.853 61.204 62.300 -0.406 0.000 0.885 315 V CB 1.884 33.318 31.823 -0.649 0.000 0.999 315 V HN -0.060 nan 8.190 nan 0.000 0.424 316 Y N 3.092 123.379 120.300 -0.022 0.000 2.328 316 Y HA 0.698 5.248 4.550 0.000 0.000 0.336 316 Y C -0.088 175.783 175.900 -0.048 0.000 0.960 316 Y CA -0.957 57.122 58.100 -0.035 0.000 1.134 316 Y CB 2.051 40.496 38.460 -0.025 0.000 1.166 316 Y HN 0.351 nan 8.280 nan 0.000 0.464 317 V N 5.425 125.307 119.914 -0.053 0.000 2.444 317 V HA 0.392 4.512 4.120 0.000 0.000 0.294 317 V C -0.426 175.542 176.094 -0.211 0.000 1.022 317 V CA -0.958 61.199 62.300 -0.239 0.000 0.850 317 V CB 1.676 33.134 31.823 -0.608 0.000 0.992 317 V HN 0.599 nan 8.190 nan 0.000 0.426 318 L N 5.093 126.193 121.223 -0.206 0.000 2.262 318 L HA 0.545 4.885 4.340 0.000 0.000 0.288 318 L C 0.436 177.208 176.870 -0.164 0.000 1.035 318 L CA -0.139 54.599 54.840 -0.170 0.000 0.820 318 L CB 1.516 43.457 42.059 -0.197 0.000 1.204 318 L HN 0.838 nan 8.230 nan 0.000 0.424 319 T N -1.572 112.917 114.554 -0.107 0.000 3.584 319 T HA 0.347 4.697 4.350 0.000 0.000 0.259 319 T C 0.653 175.357 174.700 0.007 0.000 1.009 319 T CA -0.159 61.917 62.100 -0.041 0.000 1.103 319 T CB 0.948 69.789 68.868 -0.046 0.000 1.099 319 T HN 0.522 nan 8.240 nan 0.000 0.539 320 A N 0.850 123.683 122.820 0.021 0.000 2.370 320 A HA 0.752 5.072 4.320 0.000 0.000 0.238 320 A C 1.416 179.073 177.584 0.121 0.000 1.289 320 A CA 0.072 52.144 52.037 0.060 0.000 0.885 320 A CB -0.958 18.073 19.000 0.051 0.000 0.961 320 A HN 1.701 nan 8.150 nan 0.000 0.499 321 G N -2.406 106.463 108.800 0.115 0.000 2.746 321 G HA2 0.221 4.181 3.960 0.000 0.000 0.685 321 G HA3 0.221 4.181 3.960 0.000 0.000 0.685 321 G C 0.788 175.782 174.900 0.158 0.000 1.350 321 G CA -0.334 44.843 45.100 0.128 0.000 0.837 321 G HN 1.303 nan 8.290 nan 0.000 0.564 322 A N -0.527 122.371 122.820 0.131 0.000 1.930 322 A HA 0.264 4.584 4.320 0.000 0.000 0.217 322 A C 2.666 180.329 177.584 0.131 0.000 1.175 322 A CA 3.025 55.137 52.037 0.125 0.000 0.627 322 A CB -0.349 18.689 19.000 0.063 0.000 0.815 322 A HN 1.569 nan 8.150 nan 0.000 0.443 323 V N -0.736 119.207 119.914 0.049 0.000 2.346 323 V HA -0.212 3.908 4.120 0.000 0.000 0.244 323 V C 2.234 178.312 176.094 -0.026 0.000 1.037 323 V CA 2.203 64.495 62.300 -0.014 0.000 1.029 323 V CB -1.029 30.667 31.823 -0.212 0.000 0.663 323 V HN 0.735 nan 8.190 nan 0.000 0.454 324 H N -0.286 118.854 119.070 0.117 0.000 2.502 324 H HA -0.023 4.533 4.556 0.000 0.000 0.283 324 H C 2.275 177.600 175.328 -0.005 0.000 1.015 324 H CA 0.931 57.004 56.048 0.042 0.000 1.298 324 H CB 0.083 29.849 29.762 0.007 0.000 1.411 324 H HN 0.330 nan 8.280 nan 0.000 0.556 325 N N -0.063 118.710 118.700 0.121 0.000 2.069 325 N HA -0.127 4.613 4.740 0.000 0.000 0.191 325 N C 1.797 177.289 175.510 -0.031 0.000 1.031 325 N CA 1.840 54.895 53.050 0.009 0.000 0.852 325 N CB -0.553 37.928 38.487 -0.011 0.000 1.018 325 N HN 0.317 nan 8.380 nan 0.000 0.423 326 T N 1.020 115.626 114.554 0.087 0.000 2.708 326 T HA -0.176 4.174 4.350 0.000 0.000 0.266 326 T C 1.862 176.442 174.700 -0.200 0.000 1.037 326 T CA 1.165 63.310 62.100 0.075 0.000 1.146 326 T CB -0.264 68.782 68.868 0.296 0.000 0.865 326 T HN 0.349 nan 8.240 nan 0.000 0.435 327 Q N 0.196 119.790 119.800 -0.345 0.000 2.061 327 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 327 Q C 2.323 178.064 176.000 -0.432 0.000 0.984 327 Q CA 1.246 56.539 55.803 -0.850 0.000 0.846 327 Q CB -0.259 28.269 28.738 -0.350 0.000 0.902 327 Q HN 0.364 nan 8.270 nan 0.000 0.421 328 L N 0.740 121.841 121.223 -0.204 0.000 2.083 328 L HA -0.127 4.213 4.340 0.000 0.000 0.209 328 L C 1.952 178.743 176.870 -0.132 0.000 1.083 328 L CA 1.545 56.302 54.840 -0.139 0.000 0.752 328 L CB -1.025 40.976 42.059 -0.098 0.000 0.899 328 L HN 0.351 nan 8.230 nan 0.000 0.433 329 L N -1.420 119.704 121.223 -0.165 0.000 2.027 329 L HA -0.175 4.165 4.340 0.000 0.000 0.206 329 L C 2.503 179.398 176.870 0.042 0.000 1.074 329 L CA 0.950 55.712 54.840 -0.130 0.000 0.745 329 L CB -0.531 41.339 42.059 -0.315 0.000 0.898 329 L HN 0.064 nan 8.230 nan 0.000 0.433 330 V N -0.041 119.828 119.914 -0.075 0.000 2.407 330 V HA -0.272 3.848 4.120 0.000 0.000 0.248 330 V C 2.094 178.163 176.094 -0.042 0.000 1.055 330 V CA 1.945 64.225 62.300 -0.034 0.000 1.049 330 V CB -0.713 31.042 31.823 -0.114 0.000 0.662 330 V HN 0.487 nan 8.190 nan 0.000 0.455 331 N N 0.098 118.734 118.700 -0.107 0.000 2.453 331 N HA -0.095 4.645 4.740 0.000 0.000 0.183 331 N C 1.516 177.005 175.510 -0.036 0.000 1.041 331 N CA 1.162 54.166 53.050 -0.076 0.000 0.900 331 N CB -0.031 38.397 38.487 -0.099 0.000 0.961 331 N HN 0.419 nan 8.380 nan 0.000 0.443 332 S N -1.542 114.164 115.700 0.010 0.000 2.557 332 S HA 0.347 4.817 4.470 0.000 0.000 0.223 332 S C 1.085 175.670 174.600 -0.025 0.000 0.969 332 S CA 0.205 58.420 58.200 0.025 0.000 0.927 332 S CB 0.606 63.870 63.200 0.107 0.000 0.806 332 S HN 0.520 nan 8.310 nan 0.000 0.489 333 G N 1.050 109.838 108.800 -0.020 0.000 2.176 333 G HA2 -0.227 3.733 3.960 0.000 0.000 0.232 333 G HA3 -0.227 3.733 3.960 0.000 0.000 0.232 333 G C -0.069 174.747 174.900 -0.140 0.000 0.986 333 G CA -0.570 44.470 45.100 -0.100 0.000 0.643 333 G HN 0.420 nan 8.290 nan 0.000 0.522 334 F N 0.897 120.823 119.950 -0.041 0.000 2.370 334 F HA 0.543 5.070 4.527 0.000 0.000 0.324 334 F C 1.670 177.479 175.800 0.016 0.000 1.116 334 F CA 0.977 58.965 58.000 -0.020 0.000 1.123 334 F CB 0.921 39.880 39.000 -0.069 0.000 1.238 334 F HN 0.734 nan 8.300 nan 0.000 0.536 335 G N 1.767 110.711 108.800 0.239 0.000 2.582 335 G HA2 -0.302 3.658 3.960 0.000 0.000 0.288 335 G HA3 -0.302 3.658 3.960 0.000 0.000 0.288 335 G C -0.709 174.268 174.900 0.127 0.000 1.247 335 G CA 0.246 45.452 45.100 0.176 0.000 0.972 335 G HN 0.834 nan 8.290 nan 0.000 0.557 336 Q N -1.352 118.528 119.800 0.135 0.000 2.271 336 Q HA 0.623 4.963 4.340 0.000 0.000 0.268 336 Q C -1.074 175.014 176.000 0.146 0.000 1.021 336 Q CA -0.958 54.907 55.803 0.104 0.000 0.802 336 Q CB 1.725 30.508 28.738 0.076 0.000 1.282 336 Q HN 0.808 nan 8.270 nan 0.000 0.431 337 L N 3.256 124.554 121.223 0.125 0.000 2.395 337 L HA 0.788 5.129 4.340 0.000 0.000 0.269 337 L C 0.428 177.398 176.870 0.167 0.000 1.133 337 L CA 1.963 56.908 54.840 0.174 0.000 0.812 337 L CB 1.071 43.203 42.059 0.121 0.000 1.125 337 L HN 0.835 nan 8.230 nan 0.000 0.452 338 G N 3.519 112.483 108.800 0.273 0.000 2.757 338 G HA2 -0.214 3.746 3.960 0.000 0.000 0.638 338 G HA3 -0.214 3.746 3.960 0.000 0.000 0.638 338 G C -0.485 174.349 174.900 -0.109 0.000 1.344 338 G CA -0.278 44.941 45.100 0.200 0.000 0.855 338 G HN 0.871 nan 8.290 nan 0.000 0.537 339 R N 0.797 120.978 120.500 -0.531 0.000 2.484 339 R HA 0.381 4.721 4.340 0.000 0.000 0.293 339 R C -1.876 174.008 176.300 -0.693 0.000 1.023 339 R CA -0.694 54.644 56.100 -1.269 0.000 1.037 339 R CB 0.039 29.818 30.300 -0.868 0.000 0.951 339 R HN 0.359 nan 8.270 nan 0.000 0.418 340 P HA 0.048 nan 4.420 nan 0.000 0.268 340 P C -1.257 175.899 177.300 -0.240 0.000 1.205 340 P CA -0.077 62.829 63.100 -0.324 0.000 0.771 340 P CB 0.592 32.143 31.700 -0.250 0.000 0.858 341 N N 2.817 121.432 118.700 -0.142 0.000 2.531 341 N HA 0.315 5.055 4.740 0.000 0.000 0.268 341 N C -2.170 173.301 175.510 -0.065 0.000 1.023 341 N CA -2.203 50.785 53.050 -0.103 0.000 0.896 341 N CB 0.975 39.411 38.487 -0.084 0.000 1.233 341 N HN 0.055 nan 8.380 nan 0.000 0.512 342 P HA 0.037 nan 4.420 nan 0.000 0.226 342 P C 0.260 177.545 177.300 -0.025 0.000 1.153 342 P CA 0.595 63.672 63.100 -0.037 0.000 0.777 342 P CB 0.288 31.965 31.700 -0.040 0.000 0.794 343 A N -0.670 122.132 122.820 -0.030 0.000 2.310 343 A HA 0.090 4.410 4.320 0.000 0.000 0.230 343 A C 1.271 178.843 177.584 -0.019 0.000 1.294 343 A CA 0.527 52.551 52.037 -0.021 0.000 0.898 343 A CB -1.126 17.860 19.000 -0.023 0.000 0.917 343 A HN 0.089 nan 8.150 nan 0.000 0.491 344 N N -0.618 118.071 118.700 -0.019 0.000 2.261 344 N HA 0.112 4.852 4.740 0.000 0.000 0.241 344 N C -2.924 172.583 175.510 -0.006 0.000 1.374 344 N CA -0.885 52.157 53.050 -0.015 0.000 0.802 344 N CB 0.557 39.031 38.487 -0.022 0.000 1.339 344 N HN 0.116 nan 8.380 nan 0.000 0.498 345 P HA 0.126 nan 4.420 nan 0.000 0.267 345 P C -2.545 174.770 177.300 0.025 0.000 1.195 345 P CA -0.342 62.768 63.100 0.016 0.000 0.773 345 P CB -0.133 31.581 31.700 0.023 0.000 0.837 346 P HA 0.119 nan 4.420 nan 0.000 0.274 346 P C 0.828 178.157 177.300 0.048 0.000 1.237 346 P CA -0.177 62.951 63.100 0.047 0.000 0.793 346 P CB 1.114 32.857 31.700 0.072 0.000 0.977 347 E N 0.514 120.736 120.200 0.038 0.000 2.047 347 E HA -0.045 4.305 4.350 0.000 0.000 0.191 347 E C 0.145 176.784 176.600 0.064 0.000 0.987 347 E CA 0.739 57.161 56.400 0.036 0.000 0.799 347 E CB 0.026 29.735 29.700 0.015 0.000 0.752 347 E HN 0.390 nan 8.360 nan 0.000 0.449 348 L N 1.739 123.011 121.223 0.080 0.000 2.282 348 L HA 0.233 4.573 4.340 0.000 0.000 0.288 348 L C 0.128 177.128 176.870 0.216 0.000 1.033 348 L CA -0.531 54.397 54.840 0.147 0.000 0.807 348 L CB 1.404 43.516 42.059 0.088 0.000 1.209 348 L HN 0.223 nan 8.230 nan 0.000 0.423 349 L N 4.732 126.101 121.223 0.243 0.000 3.823 349 L HA -0.196 4.145 4.340 0.000 0.000 0.525 349 L C -1.373 175.607 176.870 0.183 0.000 1.247 349 L CA -0.551 54.427 54.840 0.229 0.000 0.776 349 L CB -0.864 41.349 42.059 0.258 0.000 1.443 349 L HN 0.594 nan 8.230 nan 0.000 0.831 350 P HA -0.147 nan 4.420 nan 0.000 0.221 350 P C 1.239 178.636 177.300 0.161 0.000 1.145 350 P CA 1.232 64.411 63.100 0.131 0.000 0.795 350 P CB 0.272 32.032 31.700 0.100 0.000 0.775 351 S N -0.720 115.097 115.700 0.194 0.000 2.593 351 S HA 0.059 4.529 4.470 0.000 0.000 0.217 351 S C 0.839 175.597 174.600 0.264 0.000 0.966 351 S CA -0.410 57.952 58.200 0.270 0.000 0.914 351 S CB -0.654 62.702 63.200 0.260 0.000 0.776 351 S HN 0.086 nan 8.310 nan 0.000 0.523 352 L N 2.255 123.608 121.223 0.218 0.000 2.462 352 L HA 0.466 4.806 4.340 0.000 0.000 0.272 352 L C 1.095 178.103 176.870 0.230 0.000 1.166 352 L CA 1.131 56.100 54.840 0.215 0.000 0.880 352 L CB -0.214 41.954 42.059 0.181 0.000 1.142 352 L HN 0.315 nan 8.230 nan 0.000 0.473 353 G N 2.357 111.303 108.800 0.243 0.000 2.159 353 G HA2 -0.259 3.701 3.960 0.000 0.000 0.256 353 G HA3 -0.259 3.701 3.960 0.000 0.000 0.256 353 G C 0.371 175.398 174.900 0.211 0.000 0.977 353 G CA 0.302 45.547 45.100 0.243 0.000 0.652 353 G HN 0.844 nan 8.290 nan 0.000 0.531 354 S N -1.575 114.253 115.700 0.213 0.000 2.739 354 S HA 0.661 5.131 4.470 0.000 0.000 0.306 354 S C 0.372 175.116 174.600 0.241 0.000 1.115 354 S CA 0.053 58.321 58.200 0.114 0.000 0.985 354 S CB 0.887 64.066 63.200 -0.035 0.000 1.133 354 S HN 0.937 nan 8.310 nan 0.000 0.541 355 Y N -0.870 119.494 120.300 0.107 0.000 3.929 355 Y HA -0.201 4.350 4.550 0.000 0.000 0.225 355 Y C 0.490 176.463 175.900 0.122 0.000 1.200 355 Y CA 0.183 58.343 58.100 0.099 0.000 1.791 355 Y CB -2.113 36.402 38.460 0.091 0.000 1.561 355 Y HN 0.595 nan 8.280 nan 0.000 0.657 356 I N -0.023 120.688 120.570 0.235 0.000 2.634 356 I HA 0.469 4.639 4.170 0.000 0.000 0.284 356 I C 0.632 176.896 176.117 0.245 0.000 1.124 356 I CA 0.399 61.834 61.300 0.226 0.000 1.417 356 I CB 1.298 39.431 38.000 0.221 0.000 1.396 356 I HN 0.206 nan 8.210 nan 0.000 0.571 357 T N 1.925 116.579 114.554 0.167 0.000 2.841 357 T HA 0.653 5.003 4.350 0.000 0.000 0.283 357 T C -0.652 174.047 174.700 -0.002 0.000 1.000 357 T CA -0.698 61.474 62.100 0.121 0.000 0.977 357 T CB 2.055 70.954 68.868 0.051 0.000 0.979 357 T HN 0.807 nan 8.240 nan 0.000 0.446 358 E N 1.377 121.547 120.200 -0.049 0.000 2.317 358 E HA 0.362 4.712 4.350 0.000 0.000 0.270 358 E C -0.941 175.748 176.600 0.148 0.000 0.885 358 E CA -0.606 55.754 56.400 -0.067 0.000 0.760 358 E CB 1.956 31.450 29.700 -0.344 0.000 1.227 358 E HN 0.701 nan 8.360 nan 0.000 0.434 359 Q N 1.172 121.087 119.800 0.191 0.000 2.327 359 Q HA 0.374 4.714 4.340 0.000 0.000 0.254 359 Q C -0.395 175.829 176.000 0.374 0.000 0.952 359 Q CA -0.288 55.693 55.803 0.297 0.000 0.884 359 Q CB 1.253 30.216 28.738 0.375 0.000 1.224 359 Q HN 0.443 nan 8.270 nan 0.000 0.422 360 S N 1.570 117.458 115.700 0.314 0.000 2.572 360 S HA 0.312 4.783 4.470 0.000 0.000 0.279 360 S C -0.652 174.030 174.600 0.137 0.000 1.341 360 S CA -0.407 57.861 58.200 0.112 0.000 1.043 360 S CB 0.347 63.506 63.200 -0.067 0.000 0.887 360 S HN 0.382 nan 8.310 nan 0.000 0.516 361 L N 4.590 125.853 121.223 0.067 0.000 2.439 361 L HA 0.676 5.016 4.340 0.000 0.000 0.270 361 L C -0.824 175.932 176.870 -0.190 0.000 0.972 361 L CA -0.669 54.111 54.840 -0.101 0.000 0.836 361 L CB 1.562 43.544 42.059 -0.128 0.000 1.255 361 L HN 0.451 nan 8.230 nan 0.000 0.404 362 V N 2.173 121.889 119.914 -0.329 0.000 2.667 362 V HA 0.780 4.900 4.120 0.000 0.000 0.308 362 V C -0.891 175.072 176.094 -0.219 0.000 1.048 362 V CA -0.617 61.395 62.300 -0.480 0.000 0.928 362 V CB 1.627 32.986 31.823 -0.773 0.000 1.004 362 V HN 0.840 nan 8.190 nan 0.000 0.444 363 F N 4.347 124.079 119.950 -0.362 0.000 2.631 363 F HA 0.868 5.395 4.527 0.000 0.000 0.308 363 F C -0.426 175.233 175.800 -0.235 0.000 1.097 363 F CA -0.002 57.863 58.000 -0.224 0.000 0.952 363 F CB 1.613 40.523 39.000 -0.150 0.000 1.307 363 F HN 1.234 nan 8.300 nan 0.000 0.450 364 C N 2.216 120.780 119.300 -1.226 0.000 3.295 364 C HA 0.766 5.226 4.460 0.000 0.000 0.341 364 C C -1.961 172.460 174.990 -0.949 0.000 1.418 364 C CA -0.696 57.694 59.018 -1.048 0.000 1.240 364 C CB 1.649 29.008 27.740 -0.634 0.000 1.562 364 C HN 0.997 nan 8.230 nan 0.000 0.457 365 Q N 0.609 120.140 119.800 -0.449 0.000 2.394 365 Q HA 0.744 5.084 4.340 0.000 0.000 0.273 365 Q C -0.668 175.365 176.000 0.054 0.000 1.089 365 Q CA -0.220 55.509 55.803 -0.122 0.000 0.812 365 Q CB 2.753 31.419 28.738 -0.119 0.000 1.353 365 Q HN 0.947 nan 8.270 nan 0.000 0.438 366 T N -2.398 112.251 114.554 0.158 0.000 2.924 366 T HA 0.713 5.063 4.350 0.000 0.000 0.291 366 T C -0.474 174.276 174.700 0.083 0.000 1.045 366 T CA -0.706 61.457 62.100 0.105 0.000 1.015 366 T CB 1.290 70.229 68.868 0.117 0.000 1.103 366 T HN 0.259 nan 8.240 nan 0.000 0.496 367 V N 2.821 122.752 119.914 0.028 0.000 2.384 367 V HA 0.415 4.535 4.120 0.000 0.000 0.287 367 V C 0.318 176.415 176.094 0.006 0.000 1.020 367 V CA -0.939 61.369 62.300 0.014 0.000 0.850 367 V CB 1.145 32.967 31.823 -0.001 0.000 0.987 367 V HN 1.029 nan 8.190 nan 0.000 0.436 368 M N 4.488 124.100 119.600 0.018 0.000 2.252 368 M HA 0.128 4.608 4.480 0.000 0.000 0.329 368 M C 0.871 177.171 176.300 0.000 0.000 1.101 368 M CA 0.725 56.038 55.300 0.021 0.000 1.117 368 M CB 0.712 33.325 32.600 0.021 0.000 1.563 368 M HN 0.931 nan 8.290 nan 0.000 0.445 369 S N 2.202 117.899 115.700 -0.003 0.000 2.572 369 S HA 0.109 4.579 4.470 0.000 0.000 0.279 369 S C 0.971 175.569 174.600 -0.004 0.000 1.341 369 S CA -0.213 57.978 58.200 -0.016 0.000 1.043 369 S CB 0.635 63.821 63.200 -0.023 0.000 0.887 369 S HN 0.805 nan 8.310 nan 0.000 0.516 370 T N 1.400 115.949 114.554 -0.008 0.000 2.699 370 T HA -0.201 4.150 4.350 0.000 0.000 0.268 370 T C 1.679 176.383 174.700 0.007 0.000 1.036 370 T CA 1.835 63.935 62.100 -0.000 0.000 1.147 370 T CB -0.574 68.291 68.868 -0.005 0.000 0.862 370 T HN 0.891 nan 8.240 nan 0.000 0.446 371 E N 0.823 121.024 120.200 0.001 0.000 2.058 371 E HA -0.146 4.204 4.350 0.000 0.000 0.194 371 E C 2.217 178.831 176.600 0.023 0.000 0.997 371 E CA 1.058 57.462 56.400 0.006 0.000 0.801 371 E CB -0.280 29.416 29.700 -0.006 0.000 0.746 371 E HN 0.466 nan 8.360 nan 0.000 0.450 372 L N 0.586 121.825 121.223 0.027 0.000 2.056 372 L HA -0.168 4.172 4.340 0.000 0.000 0.207 372 L C 2.631 179.538 176.870 0.061 0.000 1.078 372 L CA 0.447 55.317 54.840 0.050 0.000 0.749 372 L CB -0.291 41.797 42.059 0.047 0.000 0.901 372 L HN 0.272 nan 8.230 nan 0.000 0.433 373 I N -0.078 120.516 120.570 0.040 0.000 2.179 373 I HA -0.282 3.889 4.170 0.000 0.000 0.242 373 I C 2.185 178.332 176.117 0.049 0.000 1.088 373 I CA 1.481 62.802 61.300 0.035 0.000 1.357 373 I CB -1.172 36.839 38.000 0.018 0.000 1.051 373 I HN 0.272 nan 8.210 nan 0.000 0.409 374 D N 0.836 121.263 120.400 0.044 0.000 2.123 374 D HA -0.156 4.484 4.640 0.000 0.000 0.196 374 D C 2.371 178.715 176.300 0.073 0.000 0.992 374 D CA 1.798 55.828 54.000 0.050 0.000 0.833 374 D CB -0.165 40.656 40.800 0.034 0.000 0.954 374 D HN 0.379 nan 8.370 nan 0.000 0.455 375 S N 0.071 115.822 115.700 0.086 0.000 2.419 375 S HA -0.137 4.333 4.470 0.000 0.000 0.235 375 S C 2.176 176.904 174.600 0.213 0.000 1.019 375 S CA 0.929 59.209 58.200 0.133 0.000 0.982 375 S CB -0.583 62.689 63.200 0.121 0.000 0.789 375 S HN 0.098 nan 8.310 nan 0.000 0.490 376 V N 2.999 123.022 119.914 0.181 0.000 2.392 376 V HA -0.180 3.940 4.120 0.000 0.000 0.249 376 V C 2.295 178.508 176.094 0.197 0.000 1.059 376 V CA 2.185 64.621 62.300 0.226 0.000 1.051 376 V CB -0.843 31.043 31.823 0.106 0.000 0.658 376 V HN 0.840 nan 8.190 nan 0.000 0.455 377 K N 0.349 120.832 120.400 0.138 0.000 2.440 377 K HA 0.158 4.478 4.320 0.000 0.000 0.206 377 K C 1.661 178.320 176.600 0.098 0.000 1.025 377 K CA 0.695 57.048 56.287 0.110 0.000 1.135 377 K CB 0.137 32.688 32.500 0.084 0.000 0.856 377 K HN 0.427 nan 8.250 nan 0.000 0.502 378 S N 0.933 116.706 115.700 0.122 0.000 2.419 378 S HA -0.165 4.305 4.470 0.000 0.000 0.235 378 S C 1.007 175.626 174.600 0.032 0.000 1.019 378 S CA 1.255 59.493 58.200 0.064 0.000 0.982 378 S CB -0.249 62.976 63.200 0.042 0.000 0.789 378 S HN 0.306 nan 8.310 nan 0.000 0.490 379 D N 0.757 121.188 120.400 0.051 0.000 2.339 379 D HA 0.222 4.862 4.640 0.000 0.000 0.217 379 D C 0.050 176.392 176.300 0.071 0.000 1.050 379 D CA 0.258 54.275 54.000 0.028 0.000 0.856 379 D CB 0.006 40.808 40.800 0.003 0.000 0.922 379 D HN 0.376 nan 8.370 nan 0.000 0.518 380 M N 0.535 120.176 119.600 0.068 0.000 2.216 380 M HA 0.215 4.695 4.480 0.000 0.000 0.356 380 M C 0.269 176.598 176.300 0.050 0.000 1.205 380 M CA -0.001 55.346 55.300 0.078 0.000 1.122 380 M CB 1.168 33.806 32.600 0.064 0.000 1.571 380 M HN -0.328 nan 8.290 nan 0.000 0.464 381 T N 4.516 119.093 114.554 0.039 0.000 2.794 381 T HA 0.721 5.072 4.350 0.000 0.000 0.280 381 T C -0.032 174.652 174.700 -0.028 0.000 0.987 381 T CA -0.367 61.737 62.100 0.006 0.000 0.993 381 T CB 0.894 69.761 68.868 -0.002 0.000 0.939 381 T HN 0.451 nan 8.240 nan 0.000 0.449 382 I N 3.463 124.013 120.570 -0.034 0.000 2.436 382 I HA 0.525 4.695 4.170 0.000 0.000 0.289 382 I C 0.141 176.224 176.117 -0.057 0.000 1.010 382 I CA -0.724 60.526 61.300 -0.083 0.000 1.098 382 I CB 1.623 39.617 38.000 -0.010 0.000 1.266 382 I HN 0.367 nan 8.210 nan 0.000 0.434 383 R N 3.310 123.741 120.500 -0.115 0.000 2.867 383 R HA 0.820 5.160 4.340 0.000 0.000 0.268 383 R C -0.023 176.296 176.300 0.032 0.000 1.014 383 R CA -0.644 55.439 56.100 -0.028 0.000 0.946 383 R CB 2.046 32.325 30.300 -0.035 0.000 1.208 383 R HN 0.827 nan 8.270 nan 0.000 0.477 384 G N 0.455 109.312 108.800 0.096 0.000 2.642 384 G HA2 -0.262 3.699 3.960 0.000 0.000 0.231 384 G HA3 -0.262 3.699 3.960 0.000 0.000 0.231 384 G C -0.718 174.332 174.900 0.251 0.000 1.338 384 G CA -0.196 44.999 45.100 0.158 0.000 0.883 384 G HN 0.794 nan 8.290 nan 0.000 0.570 385 T N -0.919 113.757 114.554 0.204 0.000 2.812 385 T HA 0.680 5.030 4.350 0.000 0.000 0.282 385 T C -2.771 171.849 174.700 -0.134 0.000 0.990 385 T CA -1.422 60.714 62.100 0.060 0.000 0.960 385 T CB 2.482 71.360 68.868 0.016 0.000 0.948 385 T HN 0.516 nan 8.240 nan 0.000 0.438 386 P HA 0.286 nan 4.420 nan 0.000 0.265 386 P C 1.259 178.346 177.300 -0.356 0.000 1.187 386 P CA 1.166 63.761 63.100 -0.842 0.000 0.766 386 P CB 0.242 31.523 31.700 -0.699 0.000 0.820 387 G N 0.980 109.614 108.800 -0.276 0.000 2.176 387 G HA2 -0.210 3.750 3.960 0.000 0.000 0.253 387 G HA3 -0.210 3.750 3.960 0.000 0.000 0.253 387 G C -0.005 174.858 174.900 -0.062 0.000 0.979 387 G CA -0.125 44.903 45.100 -0.121 0.000 0.641 387 G HN 0.575 nan 8.290 nan 0.000 0.530 388 E N -0.210 119.962 120.200 -0.047 0.000 2.299 388 E HA 0.557 4.907 4.350 0.000 0.000 0.260 388 E C 1.632 178.264 176.600 0.052 0.000 0.944 388 E CA -0.440 55.964 56.400 0.007 0.000 0.815 388 E CB 1.080 30.785 29.700 0.009 0.000 1.252 388 E HN 0.274 nan 8.360 nan 0.000 0.418 389 L N -1.121 120.128 121.223 0.043 0.000 2.362 389 L HA -0.037 4.303 4.340 0.000 0.000 0.219 389 L C 1.675 178.581 176.870 0.059 0.000 1.134 389 L CA 1.694 56.562 54.840 0.046 0.000 0.807 389 L CB -1.056 41.019 42.059 0.027 0.000 0.927 389 L HN 0.516 nan 8.230 nan 0.000 0.447 390 T N -3.846 110.750 114.554 0.070 0.000 3.118 390 T HA -0.073 4.277 4.350 0.000 0.000 0.260 390 T C 0.699 175.468 174.700 0.115 0.000 1.139 390 T CA -0.156 61.988 62.100 0.072 0.000 1.085 390 T CB -0.603 68.303 68.868 0.064 0.000 0.934 390 T HN 0.369 nan 8.240 nan 0.000 0.518 391 Y N 2.415 122.714 120.300 -0.002 0.000 2.411 391 Y HA 0.474 5.024 4.550 0.000 0.000 0.333 391 Y C 0.147 176.047 175.900 -0.001 0.000 1.186 391 Y CA -0.879 57.220 58.100 -0.001 0.000 1.381 391 Y CB 0.721 39.178 38.460 -0.004 0.000 1.273 391 Y HN 0.181 nan 8.280 nan 0.000 0.546 392 S N 4.665 120.086 115.700 -0.467 0.000 2.614 392 S HA 0.696 5.166 4.470 0.000 0.000 0.275 392 S C -2.164 172.143 174.600 -0.487 0.000 1.161 392 S CA -0.681 57.308 58.200 -0.351 0.000 0.969 392 S CB 0.641 63.744 63.200 -0.161 0.000 1.059 392 S HN 0.465 nan 8.310 nan 0.000 0.482 393 V N 4.540 124.254 119.914 -0.333 0.000 2.443 393 V HA 0.745 4.865 4.120 0.000 0.000 0.293 393 V C 0.063 176.128 176.094 -0.048 0.000 1.021 393 V CA -0.457 61.727 62.300 -0.193 0.000 0.848 393 V CB 1.358 33.089 31.823 -0.153 0.000 0.998 393 V HN 1.017 nan 8.190 nan 0.000 0.424 394 T N 1.648 116.203 114.554 0.002 0.000 2.883 394 T HA 0.902 5.252 4.350 0.000 0.000 0.296 394 T C -1.028 173.765 174.700 0.155 0.000 1.117 394 T CA -0.774 61.350 62.100 0.040 0.000 1.006 394 T CB 2.450 71.294 68.868 -0.041 0.000 1.191 394 T HN 0.914 nan 8.240 nan 0.000 0.508 395 Y N -1.925 118.365 120.300 -0.017 0.000 2.625 395 Y HA 0.741 5.291 4.550 0.000 0.000 0.338 395 Y C -0.947 174.945 175.900 -0.014 0.000 1.123 395 Y CA -1.309 56.784 58.100 -0.012 0.000 1.046 395 Y CB 0.732 39.193 38.460 0.001 0.000 1.299 395 Y HN 0.670 nan 8.280 nan 0.000 0.464 396 T N 3.888 118.427 114.554 -0.026 0.000 2.738 396 T HA 0.387 4.737 4.350 0.000 0.000 0.298 396 T C -2.811 171.856 174.700 -0.054 0.000 0.962 396 T CA -1.327 60.700 62.100 -0.122 0.000 0.972 396 T CB 0.651 69.496 68.868 -0.040 0.000 0.928 396 T HN 0.345 nan 8.240 nan 0.000 0.474 397 P HA 0.246 nan 4.420 nan 0.000 0.267 397 P C 1.120 178.442 177.300 0.037 0.000 1.209 397 P CA 0.713 63.814 63.100 0.001 0.000 0.763 397 P CB 0.355 32.009 31.700 -0.077 0.000 0.816 398 G N 2.428 111.275 108.800 0.078 0.000 2.179 398 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 398 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 398 G C 0.453 175.364 174.900 0.019 0.000 0.977 398 G CA -0.028 45.097 45.100 0.041 0.000 0.641 398 G HN 0.848 nan 8.290 nan 0.000 0.533 399 A N 0.763 123.594 122.820 0.019 0.000 2.520 399 A HA 0.613 4.933 4.320 0.000 0.000 0.245 399 A C 1.673 179.247 177.584 -0.016 0.000 1.072 399 A CA 1.206 53.242 52.037 -0.000 0.000 0.761 399 A CB 0.258 19.258 19.000 0.001 0.000 1.004 399 A HN 1.528 nan 8.150 nan 0.000 0.499 400 S N 1.643 117.330 115.700 -0.021 0.000 2.474 400 S HA -0.143 4.327 4.470 0.000 0.000 0.235 400 S C 1.463 176.033 174.600 -0.050 0.000 0.997 400 S CA 1.371 59.551 58.200 -0.034 0.000 0.949 400 S CB -0.728 62.456 63.200 -0.027 0.000 0.766 400 S HN 1.040 nan 8.310 nan 0.000 0.517 401 T N -0.510 114.016 114.554 -0.047 0.000 3.085 401 T HA 0.110 4.460 4.350 0.000 0.000 0.263 401 T C 0.521 175.169 174.700 -0.088 0.000 1.127 401 T CA -0.243 61.821 62.100 -0.061 0.000 1.103 401 T CB -0.531 68.309 68.868 -0.046 0.000 0.921 401 T HN 0.168 nan 8.240 nan 0.000 0.510 402 N N 2.342 120.990 118.700 -0.086 0.000 2.458 402 N HA 0.141 4.881 4.740 0.000 0.000 0.258 402 N C 1.004 176.367 175.510 -0.245 0.000 1.219 402 N CA -0.219 52.753 53.050 -0.131 0.000 0.902 402 N CB 0.907 39.343 38.487 -0.087 0.000 1.076 402 N HN 0.116 nan 8.380 nan 0.000 0.455 403 K N 1.235 121.401 120.400 -0.391 0.000 2.296 403 K HA 0.014 4.335 4.320 0.000 0.000 0.200 403 K C 0.172 176.237 176.600 -0.892 0.000 1.048 403 K CA 1.105 57.005 56.287 -0.646 0.000 0.966 403 K CB -0.028 31.963 32.500 -0.848 0.000 0.754 403 K HN 0.582 nan 8.250 nan 0.000 0.466 404 H N -0.161 118.608 119.070 -0.501 0.000 2.797 404 H HA 0.321 4.877 4.556 0.000 0.000 0.372 404 H C -2.291 172.727 175.328 -0.516 0.000 1.168 404 H CA -2.253 53.342 56.048 -0.755 0.000 1.163 404 H CB 1.654 30.524 29.762 -1.487 0.000 1.778 404 H HN -0.133 nan 8.280 nan 0.000 0.551 405 P HA 0.018 nan 4.420 nan 0.000 0.274 405 P C 0.173 177.269 177.300 -0.340 0.000 1.256 405 P CA -0.264 62.638 63.100 -0.330 0.000 0.795 405 P CB 1.400 32.888 31.700 -0.354 0.000 1.038 406 D N -0.130 120.201 120.400 -0.114 0.000 2.144 406 D HA -0.131 4.510 4.640 0.000 0.000 0.199 406 D C 1.951 178.255 176.300 0.008 0.000 0.984 406 D CA 1.307 55.323 54.000 0.028 0.000 0.834 406 D CB -0.570 40.342 40.800 0.187 0.000 0.955 406 D HN 0.611 nan 8.370 nan 0.000 0.465 407 W N 0.336 121.711 121.300 0.126 0.000 2.363 407 W HA -0.156 4.505 4.660 0.000 0.000 0.296 407 W C 1.959 178.546 176.519 0.113 0.000 1.212 407 W CA 0.160 57.569 57.345 0.107 0.000 1.260 407 W CB -1.337 28.180 29.460 0.095 0.000 1.131 407 W HN 0.047 nan 8.180 nan 0.000 0.530 408 W N 3.477 124.277 121.300 -0.833 0.000 2.353 408 W HA -0.196 4.464 4.660 0.000 0.000 0.319 408 W C 1.955 178.216 176.519 -0.430 0.000 1.207 408 W CA 1.925 58.837 57.345 -0.721 0.000 1.291 408 W CB -1.048 27.758 29.460 -1.090 0.000 1.159 408 W HN -0.094 nan 8.180 nan 0.000 0.478 409 N N 0.897 119.525 118.700 -0.120 0.000 2.166 409 N HA -0.199 4.541 4.740 0.000 0.000 0.186 409 N C 1.501 176.703 175.510 -0.513 0.000 1.019 409 N CA 1.878 54.646 53.050 -0.469 0.000 0.856 409 N CB -0.695 37.102 38.487 -1.150 0.000 0.993 409 N HN 0.222 nan 8.380 nan 0.000 0.426 410 E N 1.501 121.537 120.200 -0.272 0.000 2.058 410 E HA -0.115 4.235 4.350 0.000 0.000 0.194 410 E C 1.639 178.273 176.600 0.057 0.000 0.997 410 E CA 1.447 57.883 56.400 0.061 0.000 0.801 410 E CB 0.034 29.842 29.700 0.181 0.000 0.746 410 E HN 0.280 nan 8.360 nan 0.000 0.450 411 K N -0.571 119.848 120.400 0.031 0.000 2.025 411 K HA -0.079 4.241 4.320 0.000 0.000 0.207 411 K C 2.157 178.758 176.600 0.001 0.000 1.049 411 K CA 1.348 57.651 56.287 0.026 0.000 0.933 411 K CB -0.167 32.331 32.500 -0.003 0.000 0.714 411 K HN 0.013 nan 8.250 nan 0.000 0.438 412 V N 2.252 122.129 119.914 -0.062 0.000 2.261 412 V HA -0.292 3.828 4.120 0.000 0.000 0.246 412 V C 2.425 178.551 176.094 0.053 0.000 1.047 412 V CA 1.779 64.063 62.300 -0.026 0.000 1.015 412 V CB -0.499 31.299 31.823 -0.041 0.000 0.642 412 V HN 0.368 nan 8.190 nan 0.000 0.446 413 K N 0.258 120.681 120.400 0.039 0.000 2.044 413 K HA -0.276 4.044 4.320 0.000 0.000 0.210 413 K C 1.962 178.612 176.600 0.082 0.000 1.049 413 K CA 2.221 58.560 56.287 0.087 0.000 0.927 413 K CB -0.325 32.283 32.500 0.180 0.000 0.713 413 K HN 0.452 nan 8.250 nan 0.000 0.443 414 N N 0.275 119.029 118.700 0.091 0.000 2.142 414 N HA -0.164 4.576 4.740 0.000 0.000 0.186 414 N C 1.793 177.353 175.510 0.082 0.000 1.023 414 N CA 1.334 54.431 53.050 0.079 0.000 0.852 414 N CB -0.632 37.909 38.487 0.090 0.000 0.998 414 N HN 0.457 nan 8.380 nan 0.000 0.424 415 H N 0.657 119.747 119.070 0.034 0.000 2.321 415 H HA 0.085 4.641 4.556 0.000 0.000 0.300 415 H C 2.006 177.376 175.328 0.069 0.000 1.087 415 H CA 1.772 57.855 56.048 0.058 0.000 1.319 415 H CB -0.065 29.655 29.762 -0.069 0.000 1.379 415 H HN 0.101 nan 8.280 nan 0.000 0.501 416 M N -1.138 118.445 119.600 -0.030 0.000 2.254 416 M HA -0.077 4.403 4.480 0.000 0.000 0.265 416 M C 2.092 178.429 176.300 0.062 0.000 1.066 416 M CA 1.185 56.480 55.300 -0.009 0.000 1.123 416 M CB 0.007 32.673 32.600 0.111 0.000 1.388 416 M HN 0.338 nan 8.290 nan 0.000 0.425 417 M N 0.321 119.938 119.600 0.029 0.000 2.236 417 M HA -0.112 4.368 4.480 0.000 0.000 0.266 417 M C 1.881 178.160 176.300 -0.034 0.000 1.070 417 M CA 1.928 57.252 55.300 0.040 0.000 1.137 417 M CB -0.111 32.494 32.600 0.009 0.000 1.378 417 M HN 0.132 nan 8.290 nan 0.000 0.426 418 Q N -1.184 118.519 119.800 -0.162 0.000 2.269 418 Q HA -0.001 4.339 4.340 0.000 0.000 0.201 418 Q C -0.163 175.443 176.000 -0.656 0.000 0.946 418 Q CA 0.728 56.303 55.803 -0.379 0.000 0.877 418 Q CB 0.310 28.779 28.738 -0.449 0.000 0.963 418 Q HN 0.500 nan 8.270 nan 0.000 0.472 419 H N 0.136 119.121 119.070 -0.141 0.000 2.423 419 H HA 0.197 4.753 4.556 0.000 0.000 0.237 419 H C -0.039 175.196 175.328 -0.155 0.000 1.391 419 H CA -0.091 55.873 56.048 -0.141 0.000 1.453 419 H CB 0.534 30.169 29.762 -0.212 0.000 1.484 419 H HN 0.268 nan 8.280 nan 0.000 0.505 420 Q N 0.692 120.473 119.800 -0.031 0.000 2.378 420 Q HA -0.094 4.246 4.340 0.000 0.000 0.205 420 Q C 1.669 177.606 176.000 -0.104 0.000 0.954 420 Q CA 0.722 56.468 55.803 -0.096 0.000 0.901 420 Q CB 0.485 29.119 28.738 -0.173 0.000 0.981 420 Q HN 0.491 nan 8.270 nan 0.000 0.483 421 E N 1.305 121.492 120.200 -0.021 0.000 2.435 421 E HA -0.084 4.266 4.350 0.000 0.000 0.195 421 E C -0.343 176.283 176.600 0.043 0.000 1.029 421 E CA 0.400 56.801 56.400 0.001 0.000 0.865 421 E CB -0.044 29.674 29.700 0.030 0.000 0.833 421 E HN 0.138 nan 8.360 nan 0.000 0.510 422 D N 2.523 122.966 120.400 0.072 0.000 2.312 422 D HA 0.092 4.732 4.640 0.000 0.000 0.252 422 D C -1.479 174.869 176.300 0.079 0.000 1.150 422 D CA -1.906 52.162 54.000 0.114 0.000 0.870 422 D CB 1.451 42.334 40.800 0.139 0.000 1.153 422 D HN -0.115 nan 8.370 nan 0.000 0.457 423 P HA 0.080 nan 4.420 nan 0.000 0.249 423 P C -0.209 177.130 177.300 0.066 0.000 1.229 423 P CA 0.184 63.319 63.100 0.059 0.000 0.788 423 P CB 0.362 32.088 31.700 0.044 0.000 1.072 424 L N 1.549 122.822 121.223 0.083 0.000 2.331 424 L HA 0.384 4.724 4.340 0.000 0.000 0.275 424 L C -1.475 175.429 176.870 0.057 0.000 1.022 424 L CA -2.272 52.593 54.840 0.042 0.000 0.812 424 L CB 2.368 44.424 42.059 -0.006 0.000 1.257 424 L HN -0.306 nan 8.230 nan 0.000 0.435 425 P HA 0.125 nan 4.420 nan 0.000 0.255 425 P C 0.143 177.326 177.300 -0.195 0.000 1.248 425 P CA 0.405 63.519 63.100 0.023 0.000 0.807 425 P CB 0.325 32.038 31.700 0.022 0.000 1.150 426 I N 2.333 122.691 120.570 -0.354 0.000 2.416 426 I HA 0.202 4.372 4.170 0.000 0.000 0.288 426 I C -2.097 173.516 176.117 -0.839 0.000 1.051 426 I CA -2.656 58.370 61.300 -0.458 0.000 1.375 426 I CB 0.562 38.390 38.000 -0.288 0.000 1.407 426 I HN -0.236 nan 8.210 nan 0.000 0.516 427 P HA -0.029 nan 4.420 nan 0.000 0.266 427 P C 0.273 177.343 177.300 -0.383 0.000 1.193 427 P CA 0.100 62.838 63.100 -0.603 0.000 0.770 427 P CB 0.361 31.944 31.700 -0.196 0.000 0.836 428 F N 0.578 120.418 119.950 -0.183 0.000 2.186 428 F HA -0.092 4.435 4.527 0.000 0.000 0.299 428 F C 1.661 177.425 175.800 -0.060 0.000 1.090 428 F CA 1.516 59.451 58.000 -0.108 0.000 1.307 428 F CB -0.776 38.176 39.000 -0.079 0.000 1.019 428 F HN 0.375 nan 8.300 nan 0.000 0.489 429 E N -0.095 120.187 120.200 0.137 0.000 2.423 429 E HA 0.017 4.367 4.350 0.000 0.000 0.198 429 E C -0.395 176.227 176.600 0.037 0.000 1.038 429 E CA -0.215 56.236 56.400 0.086 0.000 1.011 429 E CB -0.296 29.456 29.700 0.086 0.000 1.118 429 E HN 0.172 nan 8.360 nan 0.000 0.451 430 D N 2.841 123.240 120.400 -0.001 0.000 2.417 430 D HA 0.039 4.679 4.640 0.000 0.000 0.250 430 D C -2.239 174.078 176.300 0.028 0.000 1.166 430 D CA -1.671 52.315 54.000 -0.024 0.000 0.881 430 D CB 0.784 41.530 40.800 -0.090 0.000 1.164 430 D HN -0.095 nan 8.370 nan 0.000 0.467 431 P HA 0.056 nan 4.420 nan 0.000 0.270 431 P C -0.253 177.160 177.300 0.188 0.000 1.223 431 P CA -0.346 62.849 63.100 0.159 0.000 0.785 431 P CB 0.348 32.157 31.700 0.182 0.000 0.923 432 E N 2.757 123.079 120.200 0.203 0.000 2.422 432 E HA 0.094 4.444 4.350 0.000 0.000 0.260 432 E C -2.393 174.250 176.600 0.072 0.000 1.108 432 E CA -1.583 54.874 56.400 0.094 0.000 0.943 432 E CB -1.039 28.677 29.700 0.027 0.000 0.961 432 E HN 0.249 nan 8.360 nan 0.000 0.443 433 P HA 0.077 nan 4.420 nan 0.000 0.272 433 P C -0.471 176.821 177.300 -0.012 0.000 1.230 433 P CA -0.033 63.127 63.100 0.100 0.000 0.788 433 P CB 0.437 32.148 31.700 0.017 0.000 0.949 434 Q N 0.693 120.561 119.800 0.113 0.000 3.662 434 Q HA 0.307 4.647 4.340 0.000 0.000 0.237 434 Q C -1.100 174.966 176.000 0.110 0.000 0.895 434 Q CA -0.308 55.457 55.803 -0.063 0.000 0.767 434 Q CB 1.125 29.582 28.738 -0.467 0.000 1.469 434 Q HN 0.176 nan 8.270 nan 0.000 0.424 435 V N 0.564 120.495 119.914 0.030 0.000 2.547 435 V HA 0.728 4.848 4.120 0.000 0.000 0.299 435 V C 0.174 176.252 176.094 -0.027 0.000 1.040 435 V CA -0.393 61.919 62.300 0.020 0.000 0.913 435 V CB 2.056 33.828 31.823 -0.085 0.000 0.992 435 V HN 0.424 nan 8.190 nan 0.000 0.449 436 T N 1.893 116.467 114.554 0.035 0.000 2.916 436 T HA 0.471 4.821 4.350 0.000 0.000 0.305 436 T C -0.852 173.808 174.700 -0.067 0.000 1.119 436 T CA -0.314 61.760 62.100 -0.044 0.000 1.008 436 T CB 1.756 70.580 68.868 -0.073 0.000 1.129 436 T HN 0.827 nan 8.240 nan 0.000 0.480 437 T N 4.940 119.327 114.554 -0.278 0.000 2.772 437 T HA 0.602 4.952 4.350 0.000 0.000 0.288 437 T C -0.084 174.472 174.700 -0.239 0.000 0.994 437 T CA -0.592 61.179 62.100 -0.549 0.000 0.951 437 T CB -0.176 67.937 68.868 -1.259 0.000 0.933 437 T HN 0.503 nan 8.240 nan 0.000 0.447 438 L N 4.547 125.699 121.223 -0.117 0.000 2.452 438 L HA 0.386 4.726 4.340 0.000 0.000 0.267 438 L C 0.711 177.570 176.870 -0.018 0.000 1.188 438 L CA -0.919 53.931 54.840 0.016 0.000 0.821 438 L CB 0.189 42.263 42.059 0.024 0.000 1.102 438 L HN 0.625 nan 8.230 nan 0.000 0.470 439 F N 3.094 122.960 119.950 -0.140 0.000 2.537 439 F HA -0.109 4.418 4.527 0.000 0.000 0.402 439 F C 0.305 175.837 175.800 -0.447 0.000 1.005 439 F CA 0.619 58.440 58.000 -0.297 0.000 1.203 439 F CB 0.034 38.923 39.000 -0.185 0.000 0.955 439 F HN 0.401 nan 8.300 nan 0.000 0.547 440 Q N 7.139 126.425 119.800 -0.856 0.000 2.484 440 Q HA 0.295 4.635 4.340 0.000 0.000 0.285 440 Q C -1.920 173.639 176.000 -0.735 0.000 1.097 440 Q CA -1.805 53.598 55.803 -0.667 0.000 0.802 440 Q CB 1.407 29.659 28.738 -0.811 0.000 1.444 440 Q HN 0.238 nan 8.270 nan 0.000 0.429 441 P HA -0.152 nan 4.420 nan 0.000 0.218 441 P C 1.075 178.166 177.300 -0.349 0.000 1.148 441 P CA 1.612 64.545 63.100 -0.278 0.000 0.822 441 P CB 0.200 31.832 31.700 -0.114 0.000 0.784 442 S N -1.320 114.180 115.700 -0.334 0.000 2.562 442 S HA -0.079 4.391 4.470 0.000 0.000 0.221 442 S C 0.466 174.878 174.600 -0.313 0.000 0.975 442 S CA 0.018 58.087 58.200 -0.219 0.000 0.918 442 S CB -1.320 61.851 63.200 -0.049 0.000 0.772 442 S HN 0.451 nan 8.310 nan 0.000 0.531 443 H N -1.669 116.933 119.070 -0.779 0.000 2.643 443 H HA 0.436 4.992 4.556 0.000 0.000 0.229 443 H C -3.297 170.892 175.328 -1.899 0.000 1.410 443 H CA -1.587 53.592 56.048 -1.449 0.000 1.458 443 H CB 0.237 29.442 29.762 -0.928 0.000 1.792 443 H HN 0.049 nan 8.280 nan 0.000 0.563 444 P HA 0.090 nan 4.420 nan 0.000 0.226 444 P C -1.223 175.542 177.300 -0.892 0.000 1.783 444 P CA 0.259 62.263 63.100 -1.827 0.000 0.980 444 P CB -1.099 30.057 31.700 -0.906 0.000 1.967 445 W N -0.221 120.780 121.300 -0.499 0.000 3.213 445 W HA 0.507 5.167 4.660 0.000 0.000 0.318 445 W C -0.920 175.689 176.519 0.150 0.000 1.248 445 W CA -1.276 56.095 57.345 0.043 0.000 1.187 445 W CB 0.120 29.630 29.460 0.082 0.000 1.403 445 W HN 0.004 nan 8.180 nan 0.000 0.556 446 H N 1.193 120.519 119.070 0.427 0.000 2.505 446 H HA 0.683 5.239 4.556 0.000 0.000 0.351 446 H C -0.129 175.345 175.328 0.244 0.000 1.151 446 H CA 0.560 56.762 56.048 0.257 0.000 1.339 446 H CB 1.473 31.334 29.762 0.166 0.000 1.483 446 H HN 0.572 nan 8.280 nan 0.000 0.558 447 T N 2.148 116.325 114.554 -0.627 0.000 2.893 447 T HA 0.495 4.845 4.350 0.000 0.000 0.293 447 T C -0.797 173.573 174.700 -0.550 0.000 1.027 447 T CA -1.107 60.644 62.100 -0.582 0.000 0.988 447 T CB 1.610 70.030 68.868 -0.747 0.000 1.043 447 T HN 0.678 nan 8.240 nan 0.000 0.461 448 Q N 1.953 121.630 119.800 -0.205 0.000 2.285 448 Q HA 0.568 4.908 4.340 0.000 0.000 0.269 448 Q C -1.185 174.673 176.000 -0.237 0.000 1.030 448 Q CA -0.664 54.949 55.803 -0.317 0.000 0.788 448 Q CB 2.620 31.089 28.738 -0.449 0.000 1.266 448 Q HN 0.732 nan 8.270 nan 0.000 0.438 449 I N 3.597 123.983 120.570 -0.307 0.000 2.495 449 I HA 0.378 4.548 4.170 0.000 0.000 0.277 449 I C -0.353 175.637 176.117 -0.213 0.000 1.045 449 I CA -0.302 60.724 61.300 -0.457 0.000 1.135 449 I CB 0.373 37.952 38.000 -0.701 0.000 1.241 449 I HN 0.749 nan 8.210 nan 0.000 0.469 450 H N 3.655 122.550 119.070 -0.293 0.000 3.001 450 H HA 0.660 5.216 4.556 0.000 0.000 0.266 450 H C -1.201 174.054 175.328 -0.123 0.000 1.532 450 H CA -1.365 54.575 56.048 -0.180 0.000 1.187 450 H CB 1.433 31.108 29.762 -0.145 0.000 1.881 450 H HN 0.123 nan 8.280 nan 0.000 0.643 451 R N 1.323 121.645 120.500 -0.297 0.000 2.575 451 R HA 0.270 4.610 4.340 0.000 0.000 0.293 451 R C -1.490 174.503 176.300 -0.513 0.000 0.983 451 R CA -0.582 55.325 56.100 -0.323 0.000 0.887 451 R CB 1.801 32.042 30.300 -0.098 0.000 1.184 451 R HN 0.911 nan 8.270 nan 0.000 0.445 452 D N 0.498 120.616 120.400 -0.469 0.000 2.585 452 D HA 0.451 5.091 4.640 0.000 0.000 0.254 452 D C -0.522 175.736 176.300 -0.070 0.000 1.067 452 D CA -0.818 53.011 54.000 -0.285 0.000 1.090 452 D CB 0.623 41.253 40.800 -0.282 0.000 1.408 452 D HN 0.408 nan 8.370 nan 0.000 0.554 453 A N -0.241 122.569 122.820 -0.017 0.000 2.600 453 A HA 0.332 4.652 4.320 0.000 0.000 0.244 453 A C -0.688 176.946 177.584 0.083 0.000 1.016 453 A CA 0.445 52.519 52.037 0.061 0.000 0.778 453 A CB -1.038 18.034 19.000 0.119 0.000 0.920 453 A HN 0.483 nan 8.150 nan 0.000 0.513 454 F N 1.612 121.454 119.950 -0.179 0.000 2.641 454 F HA 0.459 4.986 4.527 0.000 0.000 0.308 454 F C 0.087 175.621 175.800 -0.444 0.000 1.105 454 F CA -0.377 57.409 58.000 -0.357 0.000 0.964 454 F CB 1.923 40.614 39.000 -0.515 0.000 1.294 454 F HN 0.348 nan 8.300 nan 0.000 0.442 455 S N 4.243 119.189 115.700 -1.257 0.000 2.411 455 S HA 0.298 4.768 4.470 0.000 0.000 0.304 455 S C -1.233 172.904 174.600 -0.771 0.000 1.098 455 S CA -0.147 57.548 58.200 -0.843 0.000 1.068 455 S CB -0.534 62.263 63.200 -0.672 0.000 1.032 455 S HN 0.367 nan 8.310 nan 0.000 0.511 456 Y N 2.289 122.549 120.300 -0.066 0.000 2.425 456 Y HA 0.396 4.946 4.550 0.000 0.000 0.347 456 Y C 1.305 177.228 175.900 0.037 0.000 0.976 456 Y CA -0.706 57.458 58.100 0.108 0.000 1.190 456 Y CB 0.185 38.752 38.460 0.177 0.000 1.136 456 Y HN 0.681 nan 8.280 nan 0.000 0.517 457 G N 1.401 110.318 108.800 0.196 0.000 2.744 457 G HA2 0.200 4.160 3.960 0.000 0.000 0.257 457 G HA3 0.200 4.160 3.960 0.000 0.000 0.257 457 G C 0.916 175.896 174.900 0.132 0.000 1.244 457 G CA -0.002 45.172 45.100 0.123 0.000 0.916 457 G HN 0.842 nan 8.290 nan 0.000 0.564 458 A N -0.739 122.132 122.820 0.084 0.000 2.239 458 A HA 0.201 4.521 4.320 0.000 0.000 0.209 458 A C 2.244 179.865 177.584 0.061 0.000 1.171 458 A CA 1.121 53.197 52.037 0.065 0.000 0.768 458 A CB -0.170 18.857 19.000 0.043 0.000 0.790 458 A HN 0.423 nan 8.150 nan 0.000 0.478 459 V N -0.556 119.406 119.914 0.079 0.000 2.300 459 V HA -0.219 3.901 4.120 0.000 0.000 0.241 459 V C 2.495 178.630 176.094 0.069 0.000 1.034 459 V CA 2.187 64.530 62.300 0.072 0.000 1.021 459 V CB -0.588 31.288 31.823 0.089 0.000 0.662 459 V HN 0.619 nan 8.190 nan 0.000 0.458 460 Q N -0.393 119.482 119.800 0.125 0.000 2.364 460 Q HA -0.170 4.170 4.340 0.000 0.000 0.207 460 Q C 2.122 178.058 176.000 -0.107 0.000 0.970 460 Q CA 1.115 56.954 55.803 0.060 0.000 0.888 460 Q CB -0.157 28.808 28.738 0.378 0.000 0.951 460 Q HN 0.657 nan 8.270 nan 0.000 0.469 461 Q N -0.725 119.083 119.800 0.013 0.000 2.297 461 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 461 Q C 1.960 177.947 176.000 -0.023 0.000 0.962 461 Q CA 0.959 56.756 55.803 -0.010 0.000 0.879 461 Q CB -0.007 28.759 28.738 0.047 0.000 0.947 461 Q HN 0.244 nan 8.270 nan 0.000 0.462 462 S N -0.086 115.609 115.700 -0.008 0.000 2.402 462 S HA -0.039 4.431 4.470 0.000 0.000 0.229 462 S C 0.848 175.435 174.600 -0.022 0.000 1.021 462 S CA 0.435 58.632 58.200 -0.006 0.000 0.974 462 S CB 0.223 63.428 63.200 0.008 0.000 0.800 462 S HN 0.119 nan 8.310 nan 0.000 0.484 463 I N 2.659 123.200 120.570 -0.047 0.000 2.353 463 I HA 0.262 4.432 4.170 0.000 0.000 0.293 463 I C 0.263 176.337 176.117 -0.072 0.000 0.992 463 I CA -1.021 60.249 61.300 -0.049 0.000 1.268 463 I CB 1.002 38.971 38.000 -0.053 0.000 1.387 463 I HN 0.172 nan 8.210 nan 0.000 0.478 464 D N 4.071 124.448 120.400 -0.038 0.000 2.450 464 D HA -0.056 4.585 4.640 0.000 0.000 0.247 464 D C 1.165 177.434 176.300 -0.052 0.000 1.162 464 D CA 0.183 54.167 54.000 -0.027 0.000 0.879 464 D CB 1.150 41.958 40.800 0.014 0.000 1.163 464 D HN 0.639 nan 8.370 nan 0.000 0.472 465 S N 4.197 119.859 115.700 -0.064 0.000 2.474 465 S HA -0.150 4.320 4.470 0.000 0.000 0.235 465 S C 1.642 176.227 174.600 -0.026 0.000 0.997 465 S CA 0.439 58.592 58.200 -0.079 0.000 0.949 465 S CB -0.032 63.131 63.200 -0.062 0.000 0.766 465 S HN 0.547 nan 8.310 nan 0.000 0.517 466 R N 0.761 121.258 120.500 -0.006 0.000 2.193 466 R HA 0.147 4.487 4.340 0.000 0.000 0.229 466 R C 1.754 178.044 176.300 -0.016 0.000 1.110 466 R CA 1.163 57.257 56.100 -0.011 0.000 0.988 466 R CB -0.565 29.720 30.300 -0.025 0.000 0.871 466 R HN 0.451 nan 8.270 nan 0.000 0.458 467 L N 0.401 121.615 121.223 -0.016 0.000 2.492 467 L HA 0.112 4.453 4.340 0.000 0.000 0.223 467 L C 0.665 177.539 176.870 0.006 0.000 1.132 467 L CA 0.262 55.098 54.840 -0.008 0.000 0.850 467 L CB 0.086 42.139 42.059 -0.010 0.000 0.966 467 L HN 0.061 nan 8.230 nan 0.000 0.454 468 I N 0.035 120.605 120.570 -0.000 0.000 2.359 468 I HA 0.274 4.444 4.170 0.000 0.000 0.294 468 I C -0.613 175.526 176.117 0.037 0.000 0.987 468 I CA -0.484 60.828 61.300 0.020 0.000 1.225 468 I CB 1.923 39.916 38.000 -0.011 0.000 1.366 468 I HN -0.312 nan 8.210 nan 0.000 0.466 469 V N 4.761 124.717 119.914 0.070 0.000 2.656 469 V HA 0.348 4.468 4.120 0.000 0.000 0.307 469 V C -0.820 175.293 176.094 0.032 0.000 1.051 469 V CA -0.816 61.495 62.300 0.018 0.000 0.893 469 V CB 2.135 33.970 31.823 0.021 0.000 0.999 469 V HN 0.581 nan 8.190 nan 0.000 0.426 470 D N 2.761 123.117 120.400 -0.073 0.000 2.177 470 D HA 0.436 5.076 4.640 0.000 0.000 0.247 470 D C -1.002 175.223 176.300 -0.126 0.000 1.063 470 D CA 0.027 54.003 54.000 -0.039 0.000 0.867 470 D CB 1.416 42.236 40.800 0.032 0.000 1.168 470 D HN 0.433 nan 8.370 nan 0.000 0.445 471 W N 1.783 123.003 121.300 -0.133 0.000 2.471 471 W HA 0.449 5.109 4.660 0.000 0.000 0.318 471 W C 0.376 176.892 176.519 -0.005 0.000 1.034 471 W CA -0.848 56.478 57.345 -0.031 0.000 1.224 471 W CB 1.216 30.559 29.460 -0.194 0.000 1.335 471 W HN -0.085 nan 8.180 nan 0.000 0.452 472 R N 3.172 123.896 120.500 0.373 0.000 2.483 472 R HA 0.484 4.824 4.340 0.000 0.000 0.303 472 R C -1.581 174.936 176.300 0.362 0.000 0.987 472 R CA -0.894 55.340 56.100 0.224 0.000 0.881 472 R CB 1.623 32.010 30.300 0.146 0.000 1.177 472 R HN 0.191 nan 8.270 nan 0.000 0.451 473 F N 2.865 122.697 119.950 -0.197 0.000 2.495 473 F HA 0.511 5.038 4.527 0.000 0.000 0.327 473 F C -0.300 175.408 175.800 -0.153 0.000 1.103 473 F CA -1.559 56.416 58.000 -0.041 0.000 0.949 473 F CB 1.140 40.081 39.000 -0.099 0.000 1.142 473 F HN 0.296 nan 8.300 nan 0.000 0.457 474 F N 1.320 121.477 119.950 0.346 0.000 2.449 474 F HA 0.660 5.187 4.527 0.000 0.000 0.342 474 F C 0.628 176.648 175.800 0.366 0.000 1.127 474 F CA -1.101 57.100 58.000 0.335 0.000 0.975 474 F CB 1.436 40.673 39.000 0.396 0.000 1.146 474 F HN 0.519 nan 8.300 nan 0.000 0.444 475 G N 2.147 111.218 108.800 0.451 0.000 2.462 475 G HA2 0.650 4.610 3.960 0.000 0.000 0.319 475 G HA3 0.650 4.610 3.960 0.000 0.000 0.319 475 G C -0.888 174.212 174.900 0.334 0.000 1.171 475 G CA -1.048 44.293 45.100 0.403 0.000 0.920 475 G HN 0.716 nan 8.290 nan 0.000 0.499 476 R N -0.999 119.687 120.500 0.310 0.000 2.540 476 R HA 0.714 5.054 4.340 0.000 0.000 0.287 476 R C -1.116 175.290 176.300 0.176 0.000 0.980 476 R CA -0.579 55.628 56.100 0.178 0.000 0.966 476 R CB 1.485 31.903 30.300 0.196 0.000 1.106 476 R HN 0.289 nan 8.270 nan 0.000 0.480 477 T N 1.570 116.191 114.554 0.111 0.000 2.841 477 T HA 0.132 4.482 4.350 0.000 0.000 0.285 477 T C -0.944 173.830 174.700 0.124 0.000 0.991 477 T CA -0.641 61.572 62.100 0.190 0.000 0.966 477 T CB 1.474 70.508 68.868 0.276 0.000 0.962 477 T HN 0.671 nan 8.240 nan 0.000 0.438 478 E N 4.000 124.279 120.200 0.132 0.000 2.376 478 E HA 0.138 4.488 4.350 0.000 0.000 0.266 478 E C -2.263 174.406 176.600 0.115 0.000 1.009 478 E CA -1.675 54.790 56.400 0.109 0.000 0.902 478 E CB 0.511 30.269 29.700 0.096 0.000 0.972 478 E HN 0.169 nan 8.360 nan 0.000 0.439 479 P HA 0.111 nan 4.420 nan 0.000 0.276 479 P C -1.298 176.146 177.300 0.240 0.000 1.253 479 P CA 0.023 63.251 63.100 0.214 0.000 0.766 479 P CB 0.584 32.432 31.700 0.247 0.000 0.845 480 K N 2.644 123.126 120.400 0.136 0.000 2.378 480 K HA 0.187 4.507 4.320 0.000 0.000 0.252 480 K C 0.955 177.392 176.600 -0.272 0.000 0.931 480 K CA -0.719 55.568 56.287 -0.001 0.000 0.794 480 K CB 2.086 34.547 32.500 -0.065 0.000 1.181 480 K HN 0.428 nan 8.250 nan 0.000 0.425 481 E N 2.260 122.142 120.200 -0.530 0.000 2.118 481 E HA -0.219 4.131 4.350 0.000 0.000 0.195 481 E C 0.931 177.275 176.600 -0.427 0.000 0.992 481 E CA 1.504 57.343 56.400 -0.935 0.000 0.804 481 E CB 0.458 29.806 29.700 -0.587 0.000 0.741 481 E HN 0.558 nan 8.360 nan 0.000 0.458 482 E N 0.343 120.398 120.200 -0.242 0.000 2.338 482 E HA -0.129 4.221 4.350 0.000 0.000 0.197 482 E C -0.014 176.520 176.600 -0.110 0.000 1.007 482 E CA 0.372 56.684 56.400 -0.146 0.000 0.849 482 E CB -0.308 29.321 29.700 -0.118 0.000 0.774 482 E HN 0.089 nan 8.360 nan 0.000 0.506 483 N N 2.150 120.774 118.700 -0.127 0.000 2.415 483 N HA 0.161 4.901 4.740 0.000 0.000 0.246 483 N C -0.697 174.868 175.510 0.092 0.000 1.078 483 N CA 0.140 53.167 53.050 -0.039 0.000 0.942 483 N CB 0.989 39.418 38.487 -0.097 0.000 1.140 483 N HN 0.138 nan 8.380 nan 0.000 0.501 484 K N 0.958 121.466 120.400 0.180 0.000 2.395 484 K HA 0.513 4.833 4.320 0.000 0.000 0.247 484 K C -1.024 175.748 176.600 0.286 0.000 0.973 484 K CA -1.002 55.421 56.287 0.226 0.000 0.828 484 K CB 2.260 34.898 32.500 0.230 0.000 1.272 484 K HN 0.137 nan 8.250 nan 0.000 0.439 485 L N 3.328 124.673 121.223 0.204 0.000 2.319 485 L HA 0.530 4.870 4.340 0.000 0.000 0.281 485 L C -1.325 175.517 176.870 -0.046 0.000 1.005 485 L CA -0.119 54.697 54.840 -0.039 0.000 0.828 485 L CB 0.526 42.581 42.059 -0.008 0.000 1.227 485 L HN 0.707 nan 8.230 nan 0.000 0.415 486 W N 3.571 124.633 121.300 -0.398 0.000 2.967 486 W HA 0.656 5.316 4.660 0.000 0.000 0.342 486 W C -2.073 174.014 176.519 -0.719 0.000 1.162 486 W CA -1.269 55.885 57.345 -0.318 0.000 1.085 486 W CB 0.864 30.269 29.460 -0.091 0.000 1.460 486 W HN 0.318 nan 8.180 nan 0.000 0.584 487 F N 1.429 121.553 119.950 0.291 0.000 2.529 487 F HA 0.329 4.856 4.527 0.000 0.000 0.320 487 F C 0.790 176.736 175.800 0.244 0.000 1.118 487 F CA -0.922 57.130 58.000 0.086 0.000 0.915 487 F CB 2.087 41.130 39.000 0.071 0.000 1.161 487 F HN 0.255 nan 8.300 nan 0.000 0.445 488 S N 1.173 116.979 115.700 0.177 0.000 2.560 488 S HA 0.034 4.504 4.470 0.000 0.000 0.284 488 S C 0.773 175.511 174.600 0.230 0.000 1.327 488 S CA -0.469 57.877 58.200 0.243 0.000 1.055 488 S CB 0.326 63.575 63.200 0.082 0.000 0.868 488 S HN 0.688 nan 8.310 nan 0.000 0.506 489 D N 2.905 123.434 120.400 0.216 0.000 2.340 489 D HA 0.119 4.759 4.640 0.000 0.000 0.220 489 D C 0.974 177.336 176.300 0.102 0.000 1.039 489 D CA 0.281 54.366 54.000 0.141 0.000 0.866 489 D CB 0.226 41.095 40.800 0.114 0.000 0.913 489 D HN 0.350 nan 8.370 nan 0.000 0.523 490 K N -0.069 120.394 120.400 0.104 0.000 2.493 490 K HA 0.165 4.485 4.320 0.000 0.000 0.201 490 K C 0.016 176.655 176.600 0.066 0.000 1.355 490 K CA 0.045 56.378 56.287 0.076 0.000 0.953 490 K CB 0.871 33.418 32.500 0.077 0.000 1.316 490 K HN 0.014 nan 8.250 nan 0.000 0.522 491 I N 3.275 123.885 120.570 0.067 0.000 2.440 491 I HA 0.202 4.372 4.170 0.000 0.000 0.294 491 I C 0.448 176.595 176.117 0.051 0.000 0.995 491 I CA -0.185 61.142 61.300 0.046 0.000 1.306 491 I CB 1.100 39.114 38.000 0.023 0.000 1.407 491 I HN 0.107 nan 8.210 nan 0.000 0.501 492 T N 1.035 115.616 114.554 0.046 0.000 2.916 492 T HA 0.596 4.947 4.350 0.000 0.000 0.292 492 T C -0.403 174.329 174.700 0.054 0.000 1.055 492 T CA -0.915 61.220 62.100 0.058 0.000 1.009 492 T CB 2.415 71.315 68.868 0.053 0.000 1.118 492 T HN 0.546 nan 8.240 nan 0.000 0.497 493 D N 0.843 121.292 120.400 0.082 0.000 2.507 493 D HA 0.497 5.137 4.640 0.000 0.000 0.280 493 D C 1.517 177.862 176.300 0.076 0.000 1.219 493 D CA -0.497 53.558 54.000 0.092 0.000 1.085 493 D CB -0.031 40.859 40.800 0.150 0.000 1.134 493 D HN 0.648 nan 8.370 nan 0.000 0.583 494 A N -1.577 121.289 122.820 0.077 0.000 2.168 494 A HA -0.042 4.278 4.320 0.000 0.000 0.215 494 A C 0.995 178.436 177.584 -0.239 0.000 1.152 494 A CA 0.636 52.633 52.037 -0.066 0.000 0.716 494 A CB -0.859 18.086 19.000 -0.093 0.000 0.794 494 A HN 0.523 nan 8.150 nan 0.000 0.465 495 Y N -1.007 119.303 120.300 0.017 0.000 2.658 495 Y HA 0.242 4.792 4.550 0.000 0.000 0.276 495 Y C 0.718 176.636 175.900 0.031 0.000 1.167 495 Y CA -0.317 57.791 58.100 0.014 0.000 1.230 495 Y CB -0.504 37.947 38.460 -0.015 0.000 1.144 495 Y HN 0.458 nan 8.280 nan 0.000 0.529 496 N N -0.274 118.495 118.700 0.116 0.000 2.747 496 N HA -0.170 4.570 4.740 0.000 0.000 0.249 496 N C -0.622 174.941 175.510 0.089 0.000 1.107 496 N CA 0.436 53.537 53.050 0.085 0.000 0.707 496 N CB -0.430 38.100 38.487 0.071 0.000 1.054 496 N HN 0.102 nan 8.380 nan 0.000 0.555 497 M N -0.254 119.414 119.600 0.112 0.000 2.528 497 M HA 0.436 4.916 4.480 0.000 0.000 0.318 497 M C -2.099 174.262 176.300 0.102 0.000 1.195 497 M CA -2.189 53.164 55.300 0.088 0.000 1.000 497 M CB 0.310 32.965 32.600 0.091 0.000 1.615 497 M HN -0.253 nan 8.290 nan 0.000 0.469 498 P HA -0.008 nan 4.420 nan 0.000 0.261 498 P C -0.634 176.815 177.300 0.249 0.000 1.183 498 P CA 0.088 63.282 63.100 0.157 0.000 0.761 498 P CB 0.203 32.001 31.700 0.162 0.000 0.785 499 Q N 7.066 126.953 119.800 0.145 0.000 2.286 499 Q HA 0.166 4.506 4.340 0.000 0.000 0.267 499 Q C -2.236 173.702 176.000 -0.104 0.000 1.028 499 Q CA -2.010 53.821 55.803 0.046 0.000 0.901 499 Q CB -0.173 28.547 28.738 -0.030 0.000 1.183 499 Q HN 0.293 nan 8.270 nan 0.000 0.392 500 P HA 0.065 nan 4.420 nan 0.000 0.268 500 P C -1.042 175.744 177.300 -0.857 0.000 1.204 500 P CA -0.023 62.621 63.100 -0.761 0.000 0.768 500 P CB 0.924 32.294 31.700 -0.551 0.000 0.842 501 T N 3.191 117.018 114.554 -1.211 0.000 2.921 501 T HA 0.506 4.856 4.350 0.000 0.000 0.297 501 T C -0.580 173.439 174.700 -1.135 0.000 1.013 501 T CA -0.124 61.264 62.100 -1.186 0.000 0.990 501 T CB 0.536 68.431 68.868 -1.623 0.000 1.023 501 T HN 0.049 nan 8.240 nan 0.000 0.447 502 F N 2.033 121.719 119.950 -0.441 0.000 2.425 502 F HA 0.535 5.062 4.527 0.000 0.000 0.331 502 F C 0.568 176.346 175.800 -0.036 0.000 1.085 502 F CA -1.068 56.805 58.000 -0.212 0.000 1.028 502 F CB 1.218 40.139 39.000 -0.133 0.000 1.177 502 F HN 0.412 nan 8.300 nan 0.000 0.487 503 D N 3.335 123.933 120.400 0.330 0.000 2.420 503 D HA 0.240 4.880 4.640 0.000 0.000 0.255 503 D C -1.816 174.627 176.300 0.238 0.000 1.185 503 D CA -0.110 54.059 54.000 0.282 0.000 0.904 503 D CB 0.346 41.330 40.800 0.306 0.000 1.102 503 D HN 0.288 nan 8.370 nan 0.000 0.534 504 F N 3.462 123.418 119.950 0.011 0.000 2.574 504 F HA 0.567 5.094 4.527 0.000 0.000 0.313 504 F C -1.289 174.431 175.800 -0.134 0.000 1.130 504 F CA -0.598 57.345 58.000 -0.095 0.000 0.936 504 F CB 1.389 40.267 39.000 -0.202 0.000 1.219 504 F HN 0.050 nan 8.300 nan 0.000 0.445 505 R N 4.842 124.816 120.500 -0.877 0.000 2.621 505 R HA 0.332 4.672 4.340 0.000 0.000 0.284 505 R C -1.527 174.224 176.300 -0.914 0.000 0.998 505 R CA -0.941 54.801 56.100 -0.596 0.000 0.895 505 R CB 1.736 31.886 30.300 -0.250 0.000 1.195 505 R HN 0.609 nan 8.270 nan 0.000 0.450 506 F N 3.556 123.302 119.950 -0.340 0.000 2.612 506 F HA 0.073 4.600 4.527 0.000 0.000 0.389 506 F C -1.226 174.460 175.800 -0.190 0.000 1.055 506 F CA -0.407 57.486 58.000 -0.177 0.000 1.232 506 F CB -0.109 38.895 39.000 0.007 0.000 1.044 506 F HN 0.179 nan 8.300 nan 0.000 0.560 507 P HA 0.177 nan 4.420 nan 0.000 0.269 507 P C -0.660 176.659 177.300 0.031 0.000 1.209 507 P CA -0.372 62.711 63.100 -0.028 0.000 0.776 507 P CB 0.558 32.249 31.700 -0.014 0.000 0.876 508 A N 2.439 125.262 122.820 0.005 0.000 2.492 508 A HA 0.485 4.805 4.320 0.000 0.000 0.236 508 A C 1.151 178.752 177.584 0.028 0.000 1.078 508 A CA 0.989 53.034 52.037 0.013 0.000 0.773 508 A CB -1.175 17.825 19.000 -0.001 0.000 1.023 508 A HN 0.869 nan 8.150 nan 0.000 0.504 509 G N 0.189 109.007 108.800 0.030 0.000 2.503 509 G HA2 -0.246 3.714 3.960 0.000 0.000 0.235 509 G HA3 -0.246 3.714 3.960 0.000 0.000 0.235 509 G C 1.015 175.946 174.900 0.053 0.000 1.179 509 G CA 0.713 45.835 45.100 0.038 0.000 0.944 509 G HN 1.057 nan 8.290 nan 0.000 0.580 510 R N -0.074 120.465 120.500 0.064 0.000 2.105 510 R HA -0.076 4.264 4.340 0.000 0.000 0.239 510 R C 2.761 179.122 176.300 0.101 0.000 1.135 510 R CA 2.642 58.790 56.100 0.080 0.000 0.967 510 R CB -0.868 29.481 30.300 0.082 0.000 0.861 510 R HN 0.613 nan 8.270 nan 0.000 0.442 511 T N 0.036 114.655 114.554 0.108 0.000 2.684 511 T HA -0.111 4.239 4.350 0.000 0.000 0.267 511 T C 1.910 176.673 174.700 0.104 0.000 1.036 511 T CA 1.829 64.010 62.100 0.136 0.000 1.148 511 T CB -0.164 68.807 68.868 0.172 0.000 0.863 511 T HN 0.272 nan 8.240 nan 0.000 0.436 512 S N 0.509 116.252 115.700 0.071 0.000 2.355 512 S HA -0.039 4.431 4.470 0.000 0.000 0.222 512 S C 2.048 176.660 174.600 0.020 0.000 1.031 512 S CA 1.005 59.215 58.200 0.017 0.000 0.993 512 S CB -0.211 62.994 63.200 0.009 0.000 0.859 512 S HN 0.472 nan 8.310 nan 0.000 0.453 513 K N 1.255 121.683 120.400 0.046 0.000 2.026 513 K HA -0.153 4.167 4.320 0.000 0.000 0.208 513 K C 1.916 178.568 176.600 0.087 0.000 1.048 513 K CA 1.527 57.848 56.287 0.056 0.000 0.929 513 K CB -0.170 32.367 32.500 0.062 0.000 0.713 513 K HN 0.363 nan 8.250 nan 0.000 0.439 514 E N 0.028 120.306 120.200 0.130 0.000 2.085 514 E HA -0.199 4.151 4.350 0.000 0.000 0.194 514 E C 1.982 178.660 176.600 0.131 0.000 0.994 514 E CA 1.091 57.617 56.400 0.211 0.000 0.801 514 E CB -0.155 29.710 29.700 0.275 0.000 0.743 514 E HN 0.456 nan 8.360 nan 0.000 0.453 515 A N 1.285 124.160 122.820 0.093 0.000 1.908 515 A HA -0.267 4.053 4.320 0.000 0.000 0.218 515 A C 2.080 179.715 177.584 0.085 0.000 1.181 515 A CA 1.853 53.937 52.037 0.078 0.000 0.627 515 A CB -0.385 18.635 19.000 0.034 0.000 0.818 515 A HN 0.128 nan 8.150 nan 0.000 0.445 516 E N 0.374 120.614 120.200 0.066 0.000 2.107 516 E HA -0.120 4.230 4.350 0.000 0.000 0.191 516 E C 1.336 177.913 176.600 -0.039 0.000 0.982 516 E CA 1.324 57.761 56.400 0.061 0.000 0.809 516 E CB -0.256 29.465 29.700 0.036 0.000 0.756 516 E HN 0.540 nan 8.360 nan 0.000 0.459 517 D N -0.057 120.319 120.400 -0.040 0.000 2.144 517 D HA -0.189 4.452 4.640 0.000 0.000 0.199 517 D C 1.911 177.944 176.300 -0.444 0.000 0.984 517 D CA 1.082 55.039 54.000 -0.071 0.000 0.834 517 D CB -0.342 40.557 40.800 0.165 0.000 0.955 517 D HN 0.299 nan 8.370 nan 0.000 0.465 518 M N -0.181 118.943 119.600 -0.793 0.000 2.108 518 M HA -0.217 4.263 4.480 0.000 0.000 0.261 518 M C 2.055 177.940 176.300 -0.692 0.000 1.066 518 M CA 1.282 55.815 55.300 -1.278 0.000 1.107 518 M CB 0.025 32.112 32.600 -0.854 0.000 1.356 518 M HN -0.013 nan 8.290 nan 0.000 0.406 519 M N 0.093 119.422 119.600 -0.453 0.000 2.099 519 M HA -0.127 4.353 4.480 0.000 0.000 0.262 519 M C 1.793 177.883 176.300 -0.349 0.000 1.067 519 M CA 2.317 57.352 55.300 -0.442 0.000 1.124 519 M CB -0.937 31.460 32.600 -0.338 0.000 1.353 519 M HN 0.219 nan 8.290 nan 0.000 0.410 520 T N 0.258 114.674 114.554 -0.229 0.000 2.665 520 T HA -0.195 4.155 4.350 0.000 0.000 0.268 520 T C 1.504 176.134 174.700 -0.117 0.000 1.035 520 T CA 1.931 63.948 62.100 -0.139 0.000 1.151 520 T CB -0.678 68.151 68.868 -0.064 0.000 0.862 520 T HN 0.541 nan 8.240 nan 0.000 0.438 521 D N 0.411 120.743 120.400 -0.114 0.000 2.123 521 D HA -0.071 4.569 4.640 0.000 0.000 0.196 521 D C 2.068 178.374 176.300 0.009 0.000 0.992 521 D CA 0.882 54.929 54.000 0.079 0.000 0.833 521 D CB -0.245 40.711 40.800 0.259 0.000 0.954 521 D HN 0.297 nan 8.370 nan 0.000 0.455 522 M N -0.504 118.881 119.600 -0.358 0.000 2.086 522 M HA -0.191 4.289 4.480 0.000 0.000 0.261 522 M C 1.958 177.973 176.300 -0.475 0.000 1.067 522 M CA 1.431 56.262 55.300 -0.782 0.000 1.116 522 M CB -0.137 31.733 32.600 -1.216 0.000 1.348 522 M HN 0.205 nan 8.290 nan 0.000 0.407 523 C N -0.549 118.568 119.300 -0.305 0.000 2.440 523 C HA -0.086 4.374 4.460 0.000 0.000 0.278 523 C C 2.651 177.546 174.990 -0.159 0.000 1.295 523 C CA 0.668 59.600 59.018 -0.143 0.000 1.738 523 C CB -0.989 26.723 27.740 -0.047 0.000 1.987 523 C HN 0.488 nan 8.230 nan 0.000 0.492 524 V N 0.565 120.419 119.914 -0.099 0.000 2.270 524 V HA -0.277 3.843 4.120 0.000 0.000 0.245 524 V C 2.434 178.511 176.094 -0.028 0.000 1.043 524 V CA 2.225 64.499 62.300 -0.043 0.000 1.014 524 V CB -0.646 31.204 31.823 0.045 0.000 0.645 524 V HN 0.565 nan 8.190 nan 0.000 0.447 525 M N 0.723 120.357 119.600 0.056 0.000 2.086 525 M HA -0.171 4.309 4.480 0.000 0.000 0.261 525 M C 2.463 178.666 176.300 -0.163 0.000 1.067 525 M CA 2.348 57.758 55.300 0.183 0.000 1.116 525 M CB -0.211 32.654 32.600 0.441 0.000 1.348 525 M HN 0.562 nan 8.290 nan 0.000 0.407 526 S N 0.421 115.697 115.700 -0.707 0.000 2.419 526 S HA -0.059 4.411 4.470 0.000 0.000 0.233 526 S C 1.958 176.184 174.600 -0.624 0.000 1.016 526 S CA 0.961 58.341 58.200 -1.367 0.000 0.974 526 S CB -0.831 61.323 63.200 -1.743 0.000 0.786 526 S HN 0.567 nan 8.310 nan 0.000 0.492 527 A N 2.025 124.577 122.820 -0.447 0.000 2.070 527 A HA -0.017 4.303 4.320 0.000 0.000 0.220 527 A C 2.168 179.633 177.584 -0.199 0.000 1.159 527 A CA 1.409 53.239 52.037 -0.345 0.000 0.656 527 A CB -0.550 18.279 19.000 -0.286 0.000 0.800 527 A HN 0.622 nan 8.150 nan 0.000 0.453 528 K N -0.603 119.725 120.400 -0.120 0.000 2.283 528 K HA 0.005 4.325 4.320 0.000 0.000 0.202 528 K C 1.272 177.867 176.600 -0.008 0.000 1.048 528 K CA 0.931 57.191 56.287 -0.044 0.000 0.948 528 K CB -0.027 32.483 32.500 0.016 0.000 0.742 528 K HN 0.414 nan 8.250 nan 0.000 0.458 529 I N -0.814 119.769 120.570 0.021 0.000 2.927 529 I HA 0.152 4.322 4.170 0.000 0.000 0.268 529 I C 1.136 177.267 176.117 0.022 0.000 1.153 529 I CA 0.608 61.963 61.300 0.093 0.000 1.459 529 I CB -0.110 38.083 38.000 0.321 0.000 1.149 529 I HN 0.133 nan 8.210 nan 0.000 0.443 530 G N -0.639 108.120 108.800 -0.068 0.000 2.322 530 G HA2 0.449 4.409 3.960 0.000 0.000 0.295 530 G HA3 0.449 4.409 3.960 0.000 0.000 0.295 530 G C -0.730 174.020 174.900 -0.251 0.000 1.369 530 G CA -0.169 44.865 45.100 -0.109 0.000 0.821 530 G HN 0.286 nan 8.290 nan 0.000 0.536 531 G N -1.187 107.463 108.800 -0.249 0.000 2.528 531 G HA2 0.583 4.543 3.960 0.000 0.000 0.289 531 G HA3 0.583 4.543 3.960 0.000 0.000 0.289 531 G C -0.334 174.362 174.900 -0.339 0.000 1.192 531 G CA -0.567 44.294 45.100 -0.398 0.000 0.921 531 G HN 0.427 nan 8.290 nan 0.000 0.512 532 F N -0.810 119.055 119.950 -0.142 0.000 2.545 532 F HA 0.223 4.750 4.527 0.000 0.000 0.348 532 F C 0.710 176.459 175.800 -0.085 0.000 1.163 532 F CA -0.702 57.209 58.000 -0.147 0.000 1.331 532 F CB 0.694 39.600 39.000 -0.157 0.000 1.138 532 F HN 0.150 nan 8.300 nan 0.000 0.602 533 L N 5.383 126.694 121.223 0.146 0.000 2.313 533 L HA 0.415 4.756 4.340 0.000 0.000 0.282 533 L C -2.391 174.538 176.870 0.097 0.000 1.092 533 L CA -2.023 52.872 54.840 0.091 0.000 0.831 533 L CB 0.171 42.279 42.059 0.082 0.000 1.159 533 L HN 0.278 nan 8.230 nan 0.000 0.442 534 P HA 0.209 nan 4.420 nan 0.000 0.264 534 P C 0.615 177.964 177.300 0.082 0.000 1.183 534 P CA 0.997 64.139 63.100 0.071 0.000 0.763 534 P CB 0.681 32.415 31.700 0.056 0.000 0.807 535 G N 2.167 111.008 108.800 0.067 0.000 2.253 535 G HA2 -0.245 3.715 3.960 0.000 0.000 0.251 535 G HA3 -0.245 3.715 3.960 0.000 0.000 0.251 535 G C 0.510 175.481 174.900 0.119 0.000 0.998 535 G CA 0.271 45.424 45.100 0.088 0.000 0.621 535 G HN 0.520 nan 8.290 nan 0.000 0.524 536 S N 1.000 116.758 115.700 0.097 0.000 2.558 536 S HA 0.600 5.070 4.470 0.000 0.000 0.238 536 S C 0.889 175.417 174.600 -0.119 0.000 1.183 536 S CA 0.167 58.421 58.200 0.090 0.000 1.185 536 S CB 0.762 64.036 63.200 0.123 0.000 1.003 536 S HN 1.127 nan 8.310 nan 0.000 0.478 537 G N 2.715 111.403 108.800 -0.187 0.000 2.651 537 G HA2 0.443 4.403 3.960 0.000 0.000 0.260 537 G HA3 0.443 4.403 3.960 0.000 0.000 0.260 537 G C -2.844 171.710 174.900 -0.576 0.000 1.216 537 G CA -1.462 43.325 45.100 -0.521 0.000 0.913 537 G HN 0.153 nan 8.290 nan 0.000 0.535 538 P HA 0.142 nan 4.420 nan 0.000 0.268 538 P C -0.590 176.489 177.300 -0.368 0.000 1.205 538 P CA 0.342 63.058 63.100 -0.639 0.000 0.771 538 P CB 0.781 32.063 31.700 -0.697 0.000 0.858 539 Q N 1.100 120.723 119.800 -0.295 0.000 2.545 539 Q HA 0.443 4.783 4.340 0.000 0.000 0.273 539 Q C -1.639 174.231 176.000 -0.216 0.000 0.975 539 Q CA -0.792 54.924 55.803 -0.145 0.000 0.876 539 Q CB 0.481 29.209 28.738 -0.018 0.000 1.472 539 Q HN 0.102 nan 8.270 nan 0.000 0.389 540 F N 1.630 121.533 119.950 -0.078 0.000 2.412 540 F HA 0.360 4.887 4.527 0.000 0.000 0.348 540 F C 0.618 176.389 175.800 -0.049 0.000 1.102 540 F CA -0.325 57.627 58.000 -0.079 0.000 1.196 540 F CB 1.099 40.038 39.000 -0.101 0.000 1.144 540 F HN 0.405 nan 8.300 nan 0.000 0.541 541 M N 1.796 121.452 119.600 0.094 0.000 2.288 541 M HA 0.129 4.609 4.480 0.000 0.000 0.334 541 M C 0.253 176.593 176.300 0.068 0.000 1.150 541 M CA -0.451 54.870 55.300 0.036 0.000 1.118 541 M CB 0.704 33.285 32.600 -0.032 0.000 1.501 541 M HN 0.575 nan 8.290 nan 0.000 0.462 542 E N 2.805 123.019 120.200 0.023 0.000 2.765 542 E HA -0.052 4.298 4.350 0.000 0.000 0.256 542 E C -2.124 174.493 176.600 0.029 0.000 0.935 542 E CA -1.000 55.410 56.400 0.018 0.000 0.954 542 E CB 0.274 29.962 29.700 -0.020 0.000 0.908 542 E HN 0.192 nan 8.360 nan 0.000 0.500 543 P HA 0.007 nan 4.420 nan 0.000 0.262 543 P C 0.347 177.580 177.300 -0.111 0.000 1.199 543 P CA 0.949 64.076 63.100 0.045 0.000 0.763 543 P CB 0.677 32.411 31.700 0.057 0.000 0.790 544 G N 2.537 111.268 108.800 -0.116 0.000 2.254 544 G HA2 -0.298 3.662 3.960 0.000 0.000 0.225 544 G HA3 -0.298 3.662 3.960 0.000 0.000 0.225 544 G C 0.740 175.591 174.900 -0.081 0.000 1.003 544 G CA 0.133 45.130 45.100 -0.172 0.000 0.622 544 G HN 0.507 nan 8.290 nan 0.000 0.507 545 L N 1.465 122.657 121.223 -0.052 0.000 2.079 545 L HA 0.097 4.437 4.340 0.000 0.000 0.210 545 L C 2.960 179.811 176.870 -0.033 0.000 1.081 545 L CA 2.672 57.486 54.840 -0.043 0.000 0.752 545 L CB -0.620 41.410 42.059 -0.049 0.000 0.896 545 L HN 0.729 nan 8.230 nan 0.000 0.433 546 V N 0.258 120.162 119.914 -0.016 0.000 2.313 546 V HA -0.290 3.830 4.120 0.000 0.000 0.253 546 V C 1.573 177.547 176.094 -0.200 0.000 1.070 546 V CA 1.837 64.114 62.300 -0.039 0.000 1.057 546 V CB -0.362 31.515 31.823 0.090 0.000 0.653 546 V HN 0.502 nan 8.190 nan 0.000 0.450 547 L N -0.005 121.168 121.223 -0.084 0.000 3.677 547 L HA -0.234 4.106 4.340 0.000 0.000 0.464 547 L C 0.148 177.052 176.870 0.057 0.000 1.278 547 L CA 0.966 55.799 54.840 -0.011 0.000 0.806 547 L CB -2.337 39.748 42.059 0.044 0.000 1.610 547 L HN 0.651 nan 8.230 nan 0.000 0.867 548 H N -0.516 118.652 119.070 0.163 0.000 2.528 548 H HA 0.305 4.861 4.556 0.000 0.000 0.256 548 H C 0.334 175.781 175.328 0.200 0.000 1.204 548 H CA -1.109 55.071 56.048 0.220 0.000 0.955 548 H CB 0.682 30.629 29.762 0.309 0.000 1.817 548 H HN 0.212 nan 8.280 nan 0.000 0.579 549 L N 2.089 123.435 121.223 0.205 0.000 2.601 549 L HA 0.151 4.491 4.340 0.000 0.000 0.277 549 L C 0.686 177.666 176.870 0.183 0.000 1.219 549 L CA 0.764 55.679 54.840 0.124 0.000 0.915 549 L CB 0.162 42.263 42.059 0.070 0.000 1.160 549 L HN 0.375 nan 8.230 nan 0.000 0.494 550 G N 2.168 111.085 108.800 0.194 0.000 2.569 550 G HA2 0.536 4.496 3.960 0.000 0.000 0.300 550 G HA3 0.536 4.496 3.960 0.000 0.000 0.300 550 G C 0.371 175.364 174.900 0.155 0.000 1.269 550 G CA -0.267 44.980 45.100 0.246 0.000 0.959 550 G HN 1.253 nan 8.290 nan 0.000 0.478 551 G N -0.741 108.123 108.800 0.105 0.000 2.162 551 G HA2 -0.255 3.706 3.960 0.000 0.000 0.260 551 G HA3 -0.255 3.706 3.960 0.000 0.000 0.260 551 G C 1.353 176.309 174.900 0.092 0.000 0.976 551 G CA 1.540 46.704 45.100 0.106 0.000 0.655 551 G HN 1.851 nan 8.290 nan 0.000 0.533 552 T N -2.002 112.562 114.554 0.016 0.000 2.995 552 T HA 0.115 4.465 4.350 0.000 0.000 0.269 552 T C 1.083 175.871 174.700 0.147 0.000 1.091 552 T CA 1.869 64.026 62.100 0.094 0.000 1.128 552 T CB -0.286 68.645 68.868 0.106 0.000 0.891 552 T HN 1.507 nan 8.240 nan 0.000 0.492 553 H N -0.103 119.034 119.070 0.111 0.000 2.695 553 H HA 0.476 5.032 4.556 0.000 0.000 0.222 553 H C -0.114 175.247 175.328 0.056 0.000 1.412 553 H CA -1.327 54.763 56.048 0.069 0.000 1.347 553 H CB -0.268 29.501 29.762 0.012 0.000 1.858 553 H HN 0.361 nan 8.280 nan 0.000 0.519 554 R N 0.735 121.315 120.500 0.133 0.000 2.615 554 R HA 0.338 4.679 4.340 0.000 0.000 0.270 554 R C -0.352 175.996 176.300 0.079 0.000 1.081 554 R CA -0.761 55.386 56.100 0.078 0.000 1.154 554 R CB 1.030 31.366 30.300 0.060 0.000 1.063 554 R HN 0.465 nan 8.270 nan 0.000 0.519 555 M N 1.014 120.636 119.600 0.036 0.000 2.342 555 M HA 0.471 4.951 4.480 0.000 0.000 0.332 555 M C -0.463 175.819 176.300 -0.030 0.000 1.166 555 M CA 0.205 55.499 55.300 -0.010 0.000 1.086 555 M CB 1.683 34.255 32.600 -0.046 0.000 1.541 555 M HN 0.952 nan 8.290 nan 0.000 0.462 556 G N 1.735 110.518 108.800 -0.028 0.000 2.495 556 G HA2 0.380 4.340 3.960 0.000 0.000 0.294 556 G HA3 0.380 4.340 3.960 0.000 0.000 0.294 556 G C -0.957 173.930 174.900 -0.021 0.000 1.397 556 G CA -0.699 44.337 45.100 -0.106 0.000 0.790 556 G HN 0.660 nan 8.290 nan 0.000 0.486 557 F N 0.005 120.059 119.950 0.173 0.000 2.234 557 F HA 0.268 4.795 4.527 0.000 0.000 0.296 557 F C 1.128 177.062 175.800 0.224 0.000 1.089 557 F CA 1.045 59.152 58.000 0.177 0.000 1.343 557 F CB 0.354 39.413 39.000 0.098 0.000 1.040 557 F HN 0.393 nan 8.300 nan 0.000 0.498 558 D N -0.939 119.619 120.400 0.262 0.000 2.757 558 D HA 0.137 4.777 4.640 0.000 0.000 0.249 558 D C 0.747 176.870 176.300 -0.294 0.000 1.168 558 D CA -0.242 53.743 54.000 -0.024 0.000 0.870 558 D CB 1.314 42.126 40.800 0.019 0.000 1.411 558 D HN 0.062 nan 8.370 nan 0.000 0.525 559 E N 3.084 122.756 120.200 -0.879 0.000 2.049 559 E HA -0.296 4.054 4.350 0.000 0.000 0.198 559 E C 1.445 177.872 176.600 -0.288 0.000 1.007 559 E CA 1.392 57.285 56.400 -0.845 0.000 0.809 559 E CB 0.239 29.384 29.700 -0.925 0.000 0.749 559 E HN 0.503 nan 8.360 nan 0.000 0.450 560 K N 0.309 120.586 120.400 -0.205 0.000 2.021 560 K HA -0.141 4.180 4.320 0.000 0.000 0.205 560 K C 1.948 178.520 176.600 -0.046 0.000 1.047 560 K CA 1.501 57.735 56.287 -0.087 0.000 0.943 560 K CB -0.040 32.422 32.500 -0.064 0.000 0.725 560 K HN 0.064 nan 8.250 nan 0.000 0.439 561 E N 0.313 120.490 120.200 -0.039 0.000 2.150 561 E HA -0.133 4.217 4.350 0.000 0.000 0.193 561 E C 0.705 177.307 176.600 0.002 0.000 0.985 561 E CA 1.108 57.507 56.400 -0.001 0.000 0.814 561 E CB 0.144 29.856 29.700 0.021 0.000 0.752 561 E HN 0.398 nan 8.360 nan 0.000 0.466 562 D N -0.005 120.389 120.400 -0.010 0.000 2.402 562 D HA 0.068 4.708 4.640 0.000 0.000 0.216 562 D C -0.687 175.557 176.300 -0.093 0.000 1.128 562 D CA -0.072 53.916 54.000 -0.020 0.000 0.833 562 D CB 0.111 40.930 40.800 0.032 0.000 0.971 562 D HN 0.036 nan 8.370 nan 0.000 0.503 563 N N 0.725 119.370 118.700 -0.091 0.000 2.650 563 N HA -0.197 4.544 4.740 0.000 0.000 0.272 563 N C -0.317 175.120 175.510 -0.121 0.000 1.058 563 N CA 0.689 53.667 53.050 -0.120 0.000 0.765 563 N CB -1.239 37.089 38.487 -0.265 0.000 0.902 563 N HN 0.425 nan 8.380 nan 0.000 0.551 564 C N -3.197 116.114 119.300 0.018 0.000 3.323 564 C HA 0.783 5.243 4.460 0.000 0.000 0.324 564 C C 1.245 176.410 174.990 0.291 0.000 1.428 564 C CA -0.643 58.452 59.018 0.128 0.000 1.368 564 C CB 1.553 29.385 27.740 0.153 0.000 1.731 564 C HN 0.495 nan 8.230 nan 0.000 0.455 565 C N 0.313 119.804 119.300 0.319 0.000 3.294 565 C HA 0.494 4.955 4.460 0.000 0.000 0.441 565 C C 0.626 175.699 174.990 0.138 0.000 1.364 565 C CA 0.601 59.805 59.018 0.310 0.000 2.059 565 C CB -0.374 27.466 27.740 0.167 0.000 2.925 565 C HN 0.984 nan 8.230 nan 0.000 0.633 566 V N 1.360 121.225 119.914 -0.080 0.000 2.914 566 V HA 0.699 4.819 4.120 0.000 0.000 0.314 566 V C -0.655 175.033 176.094 -0.676 0.000 1.084 566 V CA -0.635 61.381 62.300 -0.473 0.000 0.963 566 V CB 1.461 33.142 31.823 -0.236 0.000 1.025 566 V HN 0.398 nan 8.190 nan 0.000 0.432 567 N N 1.122 119.260 118.700 -0.936 0.000 2.366 567 N HA 0.208 4.949 4.740 0.000 0.000 0.277 567 N C 1.071 176.427 175.510 -0.256 0.000 1.275 567 N CA 0.303 53.037 53.050 -0.527 0.000 0.964 567 N CB -0.053 38.153 38.487 -0.469 0.000 1.167 567 N HN 0.947 nan 8.380 nan 0.000 0.568 568 T N -4.695 109.772 114.554 -0.146 0.000 3.163 568 T HA 0.002 4.352 4.350 0.000 0.000 0.260 568 T C 0.130 174.753 174.700 -0.127 0.000 1.156 568 T CA 0.662 62.684 62.100 -0.130 0.000 1.072 568 T CB -0.375 68.455 68.868 -0.064 0.000 0.937 568 T HN 0.456 nan 8.240 nan 0.000 0.528 569 D N 0.994 121.301 120.400 -0.156 0.000 2.340 569 D HA 0.197 4.837 4.640 0.000 0.000 0.217 569 D C 0.485 176.786 176.300 0.001 0.000 1.081 569 D CA 0.080 54.008 54.000 -0.120 0.000 0.842 569 D CB 0.183 40.789 40.800 -0.323 0.000 0.934 569 D HN 0.333 nan 8.370 nan 0.000 0.511 570 S N 0.285 115.954 115.700 -0.053 0.000 3.476 570 S HA -0.255 4.215 4.470 0.000 0.000 0.309 570 S C 0.561 175.130 174.600 -0.053 0.000 1.222 570 S CA 0.486 58.688 58.200 0.003 0.000 0.922 570 S CB -1.347 61.940 63.200 0.145 0.000 1.023 570 S HN 0.472 nan 8.310 nan 0.000 0.591 571 R N 1.085 121.427 120.500 -0.264 0.000 2.349 571 R HA 0.481 4.821 4.340 0.000 0.000 0.299 571 R C -0.090 175.906 176.300 -0.507 0.000 1.027 571 R CA -0.445 55.313 56.100 -0.570 0.000 0.958 571 R CB 0.699 30.637 30.300 -0.604 0.000 1.047 571 R HN 0.128 nan 8.270 nan 0.000 0.468 572 V N 6.120 125.777 119.914 -0.428 0.000 2.479 572 V HA 0.028 4.148 4.120 0.000 0.000 0.281 572 V C 0.106 176.179 176.094 -0.036 0.000 1.031 572 V CA 0.102 62.250 62.300 -0.255 0.000 1.038 572 V CB -0.134 31.510 31.823 -0.298 0.000 0.981 572 V HN 0.575 nan 8.190 nan 0.000 0.478 573 F N 4.114 124.105 119.950 0.068 0.000 2.604 573 F HA 0.343 4.870 4.527 0.000 0.000 0.393 573 F C 1.597 177.536 175.800 0.231 0.000 1.043 573 F CA 1.637 59.704 58.000 0.112 0.000 1.227 573 F CB -0.232 38.824 39.000 0.094 0.000 1.016 573 F HN 0.805 nan 8.300 nan 0.000 0.556 574 G N 2.250 111.244 108.800 0.324 0.000 2.241 574 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 574 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 574 G C -0.089 174.764 174.900 -0.078 0.000 0.998 574 G CA -0.456 44.714 45.100 0.117 0.000 0.621 574 G HN 0.438 nan 8.290 nan 0.000 0.519 575 F N 1.642 121.625 119.950 0.054 0.000 2.427 575 F HA 0.551 5.078 4.527 0.000 0.000 0.346 575 F C 1.558 177.356 175.800 -0.004 0.000 1.120 575 F CA -0.947 57.069 58.000 0.026 0.000 1.033 575 F CB 1.583 40.594 39.000 0.018 0.000 1.126 575 F HN -0.188 nan 8.300 nan 0.000 0.462 576 K N 1.652 122.157 120.400 0.174 0.000 2.147 576 K HA -0.127 4.193 4.320 0.000 0.000 0.205 576 K C 0.599 177.421 176.600 0.369 0.000 1.049 576 K CA 1.301 57.736 56.287 0.245 0.000 0.936 576 K CB -0.055 32.591 32.500 0.243 0.000 0.722 576 K HN 0.635 nan 8.250 nan 0.000 0.446 577 N N -0.066 118.816 118.700 0.304 0.000 2.387 577 N HA 0.058 4.798 4.740 0.000 0.000 0.259 577 N C -0.808 174.838 175.510 0.227 0.000 1.369 577 N CA -0.334 52.942 53.050 0.377 0.000 0.867 577 N CB -0.047 38.711 38.487 0.453 0.000 1.341 577 N HN -0.053 nan 8.380 nan 0.000 0.495 578 L N 0.742 121.880 121.223 -0.141 0.000 2.349 578 L HA 0.706 5.046 4.340 0.000 0.000 0.278 578 L C -1.780 174.725 176.870 -0.607 0.000 0.996 578 L CA -0.628 54.090 54.840 -0.202 0.000 0.825 578 L CB 0.893 42.811 42.059 -0.235 0.000 1.243 578 L HN -0.008 nan 8.230 nan 0.000 0.412 579 F N 4.916 124.795 119.950 -0.119 0.000 2.551 579 F HA 0.663 5.190 4.527 0.000 0.000 0.316 579 F C -0.575 175.082 175.800 -0.238 0.000 1.089 579 F CA -0.703 57.207 58.000 -0.150 0.000 0.915 579 F CB 1.815 40.755 39.000 -0.100 0.000 1.186 579 F HN 0.170 nan 8.300 nan 0.000 0.456 580 L N 1.941 123.119 121.223 -0.074 0.000 2.346 580 L HA 0.888 5.228 4.340 0.000 0.000 0.276 580 L C 0.066 176.941 176.870 0.009 0.000 1.006 580 L CA -0.802 53.929 54.840 -0.183 0.000 0.817 580 L CB 1.915 43.712 42.059 -0.436 0.000 1.272 580 L HN 0.789 nan 8.230 nan 0.000 0.421 581 G N 0.260 109.081 108.800 0.035 0.000 2.533 581 G HA2 0.812 4.772 3.960 0.000 0.000 0.304 581 G HA3 0.812 4.772 3.960 0.000 0.000 0.304 581 G C -0.511 174.510 174.900 0.202 0.000 1.263 581 G CA -0.318 44.898 45.100 0.192 0.000 0.964 581 G HN 0.969 nan 8.290 nan 0.000 0.479 582 G N -1.547 107.358 108.800 0.175 0.000 2.343 582 G HA2 0.063 4.023 3.960 0.000 0.000 0.465 582 G HA3 0.063 4.023 3.960 0.000 0.000 0.465 582 G C 0.776 175.717 174.900 0.069 0.000 1.282 582 G CA 0.049 45.226 45.100 0.127 0.000 0.996 582 G HN 1.212 nan 8.290 nan 0.000 0.521 583 C N 0.669 119.990 119.300 0.034 0.000 2.419 583 C HA 0.192 4.652 4.460 0.000 0.000 0.283 583 C C 3.104 178.068 174.990 -0.044 0.000 1.373 583 C CA 1.776 60.797 59.018 0.006 0.000 1.781 583 C CB -1.410 26.375 27.740 0.074 0.000 1.886 583 C HN 1.357 nan 8.230 nan 0.000 0.520 584 G N 1.440 110.120 108.800 -0.200 0.000 2.485 584 G HA2 -0.262 3.698 3.960 0.000 0.000 0.221 584 G HA3 -0.262 3.698 3.960 0.000 0.000 0.221 584 G C 1.407 175.967 174.900 -0.565 0.000 1.115 584 G CA 1.033 45.723 45.100 -0.682 0.000 0.751 584 G HN 0.572 nan 8.290 nan 0.000 0.567 585 N N 0.221 118.799 118.700 -0.204 0.000 2.457 585 N HA 0.044 4.784 4.740 0.000 0.000 0.180 585 N C 0.793 176.315 175.510 0.020 0.000 1.050 585 N CA 0.154 53.214 53.050 0.017 0.000 0.906 585 N CB 0.103 38.645 38.487 0.092 0.000 0.968 585 N HN 0.314 nan 8.380 nan 0.000 0.445 586 I N 2.931 123.515 120.570 0.023 0.000 2.396 586 I HA 0.072 4.243 4.170 0.000 0.000 0.289 586 I C -1.339 174.863 176.117 0.143 0.000 1.056 586 I CA -1.188 60.157 61.300 0.076 0.000 1.365 586 I CB 1.449 39.460 38.000 0.018 0.000 1.407 586 I HN -0.097 nan 8.210 nan 0.000 0.509 587 P HA 0.053 nan 4.420 nan 0.000 0.261 587 P C 0.274 177.648 177.300 0.124 0.000 1.268 587 P CA 0.230 63.387 63.100 0.096 0.000 0.833 587 P CB 0.163 31.878 31.700 0.024 0.000 1.231 588 T N -2.247 112.415 114.554 0.180 0.000 2.912 588 T HA 0.684 5.034 4.350 0.000 0.000 0.280 588 T C 0.158 174.970 174.700 0.187 0.000 0.989 588 T CA -0.868 61.325 62.100 0.155 0.000 0.995 588 T CB 1.252 70.194 68.868 0.124 0.000 1.077 588 T HN 0.061 nan 8.240 nan 0.000 0.531 589 A N 1.802 124.674 122.820 0.087 0.000 2.302 589 A HA 0.614 4.934 4.320 0.000 0.000 0.295 589 A C -0.649 176.903 177.584 -0.053 0.000 1.235 589 A CA -0.884 51.157 52.037 0.006 0.000 0.876 589 A CB -0.771 18.256 19.000 0.045 0.000 1.133 589 A HN 0.894 nan 8.150 nan 0.000 0.533 590 Y N -0.186 120.033 120.300 -0.134 0.000 2.462 590 Y HA 0.708 5.258 4.550 0.000 0.000 0.346 590 Y C 0.737 176.521 175.900 -0.192 0.000 0.976 590 Y CA -0.640 57.204 58.100 -0.427 0.000 1.044 590 Y CB 1.451 39.462 38.460 -0.749 0.000 1.230 590 Y HN 0.410 nan 8.280 nan 0.000 0.455 591 G N 0.926 109.677 108.800 -0.082 0.000 2.608 591 G HA2 0.346 4.306 3.960 0.000 0.000 0.210 591 G HA3 0.346 4.306 3.960 0.000 0.000 0.210 591 G C 0.531 175.519 174.900 0.147 0.000 1.139 591 G CA 0.164 45.389 45.100 0.209 0.000 0.812 591 G HN 0.966 nan 8.290 nan 0.000 0.529 592 A N 0.807 123.545 122.820 -0.136 0.000 2.448 592 A HA 0.398 4.718 4.320 0.000 0.000 0.239 592 A C 0.003 177.486 177.584 -0.169 0.000 1.080 592 A CA -0.392 51.452 52.037 -0.322 0.000 0.779 592 A CB -0.045 18.792 19.000 -0.273 0.000 1.026 592 A HN 0.397 nan 8.150 nan 0.000 0.499 593 N N 2.195 120.637 118.700 -0.430 0.000 2.440 593 N HA 0.209 4.949 4.740 0.000 0.000 0.265 593 N C -1.950 173.441 175.510 -0.198 0.000 1.239 593 N CA -0.740 52.049 53.050 -0.434 0.000 0.909 593 N CB 0.425 38.721 38.487 -0.319 0.000 1.066 593 N HN 0.438 nan 8.380 nan 0.000 0.474 594 P HA -0.018 nan 4.420 nan 0.000 0.245 594 P C 0.386 177.548 177.300 -0.231 0.000 1.206 594 P CA 0.626 63.566 63.100 -0.266 0.000 0.781 594 P CB 0.321 31.826 31.700 -0.326 0.000 0.994 595 T N 0.845 115.352 114.554 -0.078 0.000 2.788 595 T HA -0.124 4.226 4.350 0.000 0.000 0.268 595 T C 1.752 176.524 174.700 0.121 0.000 1.044 595 T CA 0.872 62.995 62.100 0.038 0.000 1.139 595 T CB -0.718 68.212 68.868 0.102 0.000 0.867 595 T HN 0.029 nan 8.240 nan 0.000 0.454 596 L N 1.072 122.377 121.223 0.138 0.000 2.083 596 L HA -0.057 4.283 4.340 0.000 0.000 0.209 596 L C 2.466 179.410 176.870 0.123 0.000 1.083 596 L CA 1.688 56.666 54.840 0.231 0.000 0.752 596 L CB -0.960 41.213 42.059 0.190 0.000 0.899 596 L HN 0.171 nan 8.230 nan 0.000 0.433 597 T N -0.571 113.921 114.554 -0.103 0.000 2.812 597 T HA -0.061 4.289 4.350 0.000 0.000 0.264 597 T C 1.894 176.511 174.700 -0.139 0.000 1.042 597 T CA 1.099 63.058 62.100 -0.235 0.000 1.140 597 T CB -0.393 67.915 68.868 -0.934 0.000 0.870 597 T HN 0.483 nan 8.240 nan 0.000 0.445 598 A N 1.500 124.239 122.820 -0.135 0.000 1.933 598 A HA -0.032 4.288 4.320 0.000 0.000 0.218 598 A C 2.290 179.843 177.584 -0.051 0.000 1.175 598 A CA 1.646 53.645 52.037 -0.065 0.000 0.628 598 A CB -0.699 18.280 19.000 -0.035 0.000 0.814 598 A HN 0.523 nan 8.150 nan 0.000 0.444 599 M N -0.369 119.208 119.600 -0.038 0.000 2.132 599 M HA -0.127 4.353 4.480 0.000 0.000 0.263 599 M C 2.037 178.259 176.300 -0.130 0.000 1.065 599 M CA 2.050 57.305 55.300 -0.074 0.000 1.122 599 M CB -0.110 32.456 32.600 -0.057 0.000 1.365 599 M HN 0.354 nan 8.290 nan 0.000 0.411 600 S N 1.064 116.686 115.700 -0.131 0.000 2.383 600 S HA -0.074 4.396 4.470 0.000 0.000 0.227 600 S C 1.751 176.170 174.600 -0.301 0.000 1.026 600 S CA 1.189 59.249 58.200 -0.233 0.000 0.981 600 S CB -0.440 62.577 63.200 -0.304 0.000 0.818 600 S HN 0.500 nan 8.310 nan 0.000 0.472 601 L N 1.181 122.266 121.223 -0.230 0.000 2.056 601 L HA -0.112 4.228 4.340 0.000 0.000 0.207 601 L C 2.848 179.590 176.870 -0.213 0.000 1.078 601 L CA 1.166 55.874 54.840 -0.221 0.000 0.749 601 L CB -0.810 41.187 42.059 -0.104 0.000 0.901 601 L HN 0.316 nan 8.230 nan 0.000 0.433 602 A N 0.554 123.244 122.820 -0.217 0.000 1.908 602 A HA -0.223 4.097 4.320 0.000 0.000 0.218 602 A C 2.228 179.491 177.584 -0.536 0.000 1.181 602 A CA 1.745 53.524 52.037 -0.430 0.000 0.627 602 A CB -0.754 17.994 19.000 -0.421 0.000 0.818 602 A HN 0.361 nan 8.150 nan 0.000 0.445 603 I N -0.611 119.745 120.570 -0.357 0.000 2.163 603 I HA -0.307 3.864 4.170 0.000 0.000 0.243 603 I C 2.593 178.553 176.117 -0.262 0.000 1.085 603 I CA 2.048 63.177 61.300 -0.284 0.000 1.347 603 I CB -0.275 37.585 38.000 -0.234 0.000 1.044 603 I HN 0.407 nan 8.210 nan 0.000 0.408 604 K N 0.441 120.684 120.400 -0.263 0.000 2.057 604 K HA -0.206 4.114 4.320 0.000 0.000 0.207 604 K C 2.369 178.885 176.600 -0.140 0.000 1.049 604 K CA 1.730 57.891 56.287 -0.210 0.000 0.931 604 K CB -0.106 32.234 32.500 -0.266 0.000 0.714 604 K HN 0.113 nan 8.250 nan 0.000 0.440 605 S N 0.216 115.816 115.700 -0.167 0.000 2.359 605 S HA -0.198 4.272 4.470 0.000 0.000 0.223 605 S C 2.088 176.605 174.600 -0.137 0.000 1.039 605 S CA 1.612 59.761 58.200 -0.084 0.000 1.042 605 S CB -0.538 62.645 63.200 -0.028 0.000 0.915 605 S HN 0.578 nan 8.310 nan 0.000 0.439 606 C N 1.444 120.561 119.300 -0.305 0.000 2.413 606 C HA -0.058 4.402 4.460 0.000 0.000 0.277 606 C C 2.506 177.422 174.990 -0.124 0.000 1.265 606 C CA 0.896 59.758 59.018 -0.261 0.000 1.752 606 C CB -1.581 25.972 27.740 -0.312 0.000 1.998 606 C HN 0.682 nan 8.230 nan 0.000 0.489 607 E N -0.733 119.417 120.200 -0.083 0.000 2.110 607 E HA -0.250 4.100 4.350 0.000 0.000 0.193 607 E C 1.843 178.466 176.600 0.039 0.000 0.988 607 E CA 1.461 57.846 56.400 -0.025 0.000 0.804 607 E CB -0.306 29.374 29.700 -0.034 0.000 0.745 607 E HN 0.849 nan 8.360 nan 0.000 0.458 608 Y N 1.033 121.310 120.300 -0.038 0.000 2.242 608 Y HA -0.176 4.374 4.550 0.000 0.000 0.291 608 Y C 1.927 177.869 175.900 0.070 0.000 1.137 608 Y CA 1.289 59.410 58.100 0.035 0.000 1.181 608 Y CB -0.008 38.510 38.460 0.096 0.000 0.989 608 Y HN -0.054 nan 8.280 nan 0.000 0.527 609 I N 0.288 120.907 120.570 0.080 0.000 2.226 609 I HA -0.322 3.848 4.170 0.000 0.000 0.245 609 I C 2.293 178.457 176.117 0.080 0.000 1.100 609 I CA 1.579 62.895 61.300 0.027 0.000 1.374 609 I CB -0.351 37.463 38.000 -0.310 0.000 1.057 609 I HN 0.151 nan 8.210 nan 0.000 0.413 610 K N 0.358 120.777 120.400 0.031 0.000 2.097 610 K HA -0.219 4.101 4.320 0.000 0.000 0.206 610 K C 2.012 178.663 176.600 0.084 0.000 1.049 610 K CA 1.337 57.709 56.287 0.142 0.000 0.933 610 K CB -0.166 32.395 32.500 0.103 0.000 0.717 610 K HN 0.427 nan 8.250 nan 0.000 0.442 611 Q N -0.099 119.685 119.800 -0.027 0.000 2.435 611 Q HA 0.022 4.362 4.340 0.000 0.000 0.207 611 Q C 0.869 176.762 176.000 -0.179 0.000 0.956 611 Q CA 0.602 56.348 55.803 -0.094 0.000 0.917 611 Q CB 0.322 28.988 28.738 -0.120 0.000 0.997 611 Q HN 0.292 nan 8.270 nan 0.000 0.497 612 N N -1.150 117.416 118.700 -0.224 0.000 2.143 612 N HA 0.157 4.897 4.740 0.000 0.000 0.222 612 N C -1.034 174.088 175.510 -0.647 0.000 1.264 612 N CA 0.208 52.985 53.050 -0.455 0.000 0.897 612 N CB 1.089 39.130 38.487 -0.742 0.000 1.092 612 N HN -0.004 nan 8.380 nan 0.000 0.516 613 F N 0.443 120.409 119.950 0.027 0.000 2.591 613 F HA 0.331 4.858 4.527 0.000 0.000 0.309 613 F C -0.047 175.874 175.800 0.202 0.000 1.098 613 F CA -0.649 57.424 58.000 0.121 0.000 0.937 613 F CB 1.882 40.963 39.000 0.135 0.000 1.250 613 F HN -0.362 nan 8.300 nan 0.000 0.447 614 T N 3.401 118.117 114.554 0.271 0.000 2.795 614 T HA 0.455 4.805 4.350 0.000 0.000 0.282 614 T C -2.609 172.105 174.700 0.024 0.000 0.980 614 T CA -1.516 60.636 62.100 0.087 0.000 1.012 614 T CB 1.327 70.209 68.868 0.024 0.000 0.936 614 T HN 0.118 nan 8.240 nan 0.000 0.457 615 P HA 0.140 nan 4.420 nan 0.000 0.267 615 P C 0.003 177.228 177.300 -0.126 0.000 1.200 615 P CA -0.410 62.449 63.100 -0.402 0.000 0.772 615 P CB 0.313 31.630 31.700 -0.639 0.000 0.855 616 S N 3.007 118.676 115.700 -0.052 0.000 2.584 616 S HA 0.361 4.831 4.470 0.000 0.000 0.270 616 S C -2.106 172.476 174.600 -0.029 0.000 1.346 616 S CA -0.949 57.238 58.200 -0.023 0.000 1.018 616 S CB -0.565 62.626 63.200 -0.014 0.000 0.899 616 S HN 0.307 nan 8.310 nan 0.000 0.542 617 P HA 0.270 nan 4.420 nan 0.000 0.278 617 P C -0.959 176.411 177.300 0.116 0.000 1.238 617 P CA -0.606 62.521 63.100 0.044 0.000 0.794 617 P CB 0.235 31.958 31.700 0.038 0.000 0.955 618 F N 2.518 122.452 119.950 -0.026 0.000 2.466 618 F HA 0.387 4.914 4.527 0.000 0.000 0.363 618 F C 0.451 176.243 175.800 -0.013 0.000 1.109 618 F CA 0.219 58.209 58.000 -0.016 0.000 1.161 618 F CB -0.175 38.817 39.000 -0.013 0.000 1.117 618 F HN 0.217 nan 8.300 nan 0.000 0.539 619 T N 0.000 114.837 114.554 0.472 0.000 3.816 619 T HA 0.000 4.350 4.350 0.000 0.000 0.228 619 T CA 0.000 62.228 62.100 0.213 0.000 1.349 619 T CB 0.000 68.935 68.868 0.111 0.000 0.612 619 T HN 0.000 nan 8.240 nan 0.000 0.658