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 2igk_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 LPGSLPQFME 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 0.000 176.259 176.300 -0.068 0.000 1.140 43 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 43 M CB 0.000 32.409 32.600 -0.319 0.000 1.302 44 D N 2.227 122.625 120.400 -0.003 0.000 2.400 44 D HA 0.263 4.903 4.640 0.000 0.000 0.238 44 D C 1.234 177.490 176.300 -0.073 0.000 1.157 44 D CA 0.390 54.334 54.000 -0.094 0.000 0.889 44 D CB 0.889 41.517 40.800 -0.288 0.000 1.199 44 D HN 0.727 nan 8.370 nan 0.000 0.436 45 I N -1.504 119.021 120.570 -0.076 0.000 3.974 45 I HA 0.276 4.446 4.170 0.000 0.000 0.334 45 I C 0.075 176.189 176.117 -0.005 0.000 1.437 45 I CA -0.312 61.001 61.300 0.021 0.000 1.113 45 I CB 0.260 38.305 38.000 0.075 0.000 1.063 45 I HN -0.052 nan 8.210 nan 0.000 0.400 46 K N 1.019 121.275 120.400 -0.240 0.000 2.463 46 K HA 0.575 4.896 4.320 0.000 0.000 0.255 46 K C -1.902 174.388 176.600 -0.517 0.000 0.942 46 K CA -0.432 55.720 56.287 -0.226 0.000 0.814 46 K CB 0.921 33.352 32.500 -0.115 0.000 1.122 46 K HN 0.178 nan 8.250 nan 0.000 0.425 47 Y N 1.140 121.434 120.300 -0.009 0.000 2.605 47 Y HA 0.274 4.824 4.550 0.000 0.000 0.343 47 Y C 0.665 176.543 175.900 -0.037 0.000 1.036 47 Y CA -0.846 57.237 58.100 -0.028 0.000 1.065 47 Y CB 1.795 40.229 38.460 -0.044 0.000 1.288 47 Y HN 0.585 nan 8.280 nan 0.000 0.481 48 D N 0.136 120.621 120.400 0.142 0.000 2.103 48 D HA 0.011 4.651 4.640 0.000 0.000 0.199 48 D C -0.265 176.034 176.300 -0.001 0.000 0.978 48 D CA 1.519 55.588 54.000 0.114 0.000 0.829 48 D CB 0.226 41.167 40.800 0.236 0.000 0.981 48 D HN 0.114 nan 8.370 nan 0.000 0.464 49 V N 1.111 121.013 119.914 -0.021 0.000 2.638 49 V HA 0.363 4.483 4.120 0.000 0.000 0.306 49 V C -0.298 175.694 176.094 -0.170 0.000 1.052 49 V CA -1.053 61.142 62.300 -0.174 0.000 0.885 49 V CB 2.468 34.161 31.823 -0.216 0.000 0.999 49 V HN -0.003 nan 8.190 nan 0.000 0.424 50 V N 3.131 122.901 119.914 -0.239 0.000 2.555 50 V HA 0.757 4.877 4.120 0.000 0.000 0.302 50 V C -0.642 175.388 176.094 -0.107 0.000 1.038 50 V CA -0.567 61.647 62.300 -0.143 0.000 0.887 50 V CB 1.694 33.514 31.823 -0.005 0.000 0.991 50 V HN 0.692 nan 8.190 nan 0.000 0.434 51 I N 4.406 124.937 120.570 -0.065 0.000 2.436 51 I HA 0.469 4.640 4.170 0.000 0.000 0.289 51 I C -0.557 175.584 176.117 0.040 0.000 1.010 51 I CA -0.939 60.313 61.300 -0.080 0.000 1.098 51 I CB 2.252 40.191 38.000 -0.101 0.000 1.266 51 I HN 0.446 nan 8.210 nan 0.000 0.434 52 V N 5.610 125.536 119.914 0.019 0.000 2.348 52 V HA 0.770 4.890 4.120 0.000 0.000 0.270 52 V C 0.502 176.607 176.094 0.020 0.000 1.037 52 V CA -0.202 62.134 62.300 0.060 0.000 0.872 52 V CB 0.500 32.330 31.823 0.013 0.000 1.002 52 V HN 1.065 nan 8.190 nan 0.000 0.464 53 G N 4.042 112.870 108.800 0.046 0.000 2.906 53 G HA2 -0.011 3.949 3.960 0.000 0.000 0.686 53 G HA3 -0.011 3.949 3.960 0.000 0.000 0.686 53 G C -0.071 174.847 174.900 0.030 0.000 1.170 53 G CA -0.251 44.864 45.100 0.026 0.000 0.775 53 G HN 1.324 nan 8.290 nan 0.000 0.630 54 S N 0.900 116.619 115.700 0.032 0.000 2.651 54 S HA 0.617 5.087 4.470 0.000 0.000 0.246 54 S C 1.263 175.874 174.600 0.019 0.000 1.039 54 S CA 0.722 58.948 58.200 0.043 0.000 1.013 54 S CB 0.648 63.886 63.200 0.063 0.000 0.861 54 S HN 1.940 nan 8.310 nan 0.000 0.485 55 G N 2.707 111.507 108.800 -0.000 0.000 2.570 55 G HA2 0.400 4.360 3.960 0.000 0.000 0.276 55 G HA3 0.400 4.360 3.960 0.000 0.000 0.276 55 G C -1.191 173.685 174.900 -0.040 0.000 1.346 55 G CA -1.278 43.802 45.100 -0.034 0.000 1.034 55 G HN 0.240 nan 8.290 nan 0.000 0.512 56 P HA -0.050 nan 4.420 nan 0.000 0.220 56 P C 1.676 178.919 177.300 -0.095 0.000 1.148 56 P CA 0.706 63.755 63.100 -0.084 0.000 0.803 56 P CB 0.201 31.872 31.700 -0.050 0.000 0.782 57 I N 0.111 120.658 120.570 -0.038 0.000 2.333 57 I HA -0.020 4.150 4.170 0.000 0.000 0.246 57 I C 2.708 178.881 176.117 0.093 0.000 1.106 57 I CA 1.446 62.753 61.300 0.011 0.000 1.411 57 I CB -2.269 35.765 38.000 0.057 0.000 1.082 57 I HN -0.005 nan 8.210 nan 0.000 0.420 58 G N 0.389 109.227 108.800 0.065 0.000 2.469 58 G HA2 -0.268 3.693 3.960 0.000 0.000 0.219 58 G HA3 -0.268 3.693 3.960 0.000 0.000 0.219 58 G C 1.747 176.651 174.900 0.007 0.000 1.150 58 G CA 1.132 46.265 45.100 0.055 0.000 0.763 58 G HN 0.415 nan 8.290 nan 0.000 0.561 59 C N 0.433 119.707 119.300 -0.044 0.000 2.448 59 C HA 0.083 4.544 4.460 0.000 0.000 0.280 59 C C 3.157 178.009 174.990 -0.231 0.000 1.398 59 C CA 1.257 60.207 59.018 -0.113 0.000 1.774 59 C CB -0.886 26.837 27.740 -0.028 0.000 1.888 59 C HN 0.453 nan 8.230 nan 0.000 0.519 60 T N 0.016 114.455 114.554 -0.192 0.000 2.737 60 T HA -0.141 4.209 4.350 0.000 0.000 0.265 60 T C 1.455 175.979 174.700 -0.294 0.000 1.038 60 T CA 1.557 63.502 62.100 -0.258 0.000 1.144 60 T CB -0.389 68.347 68.868 -0.219 0.000 0.866 60 T HN 0.547 nan 8.240 nan 0.000 0.434 61 Y N 1.569 121.719 120.300 -0.249 0.000 2.165 61 Y HA -0.073 4.477 4.550 0.000 0.000 0.286 61 Y C 2.767 178.442 175.900 -0.375 0.000 1.155 61 Y CA 0.970 58.905 58.100 -0.276 0.000 1.164 61 Y CB -0.712 37.606 38.460 -0.237 0.000 0.978 61 Y HN 0.194 nan 8.280 nan 0.000 0.513 62 A N 0.150 122.775 122.820 -0.325 0.000 1.877 62 A HA -0.243 4.077 4.320 0.000 0.000 0.216 62 A C 2.296 179.280 177.584 -0.999 0.000 1.186 62 A CA 1.884 53.484 52.037 -0.728 0.000 0.620 62 A CB -0.763 17.591 19.000 -1.077 0.000 0.822 62 A HN 0.430 nan 8.150 nan 0.000 0.443 63 R N -0.491 119.488 120.500 -0.869 0.000 2.083 63 R HA -0.161 4.179 4.340 0.000 0.000 0.237 63 R C 2.023 178.092 176.300 -0.386 0.000 1.137 63 R CA 1.724 57.453 56.100 -0.618 0.000 0.951 63 R CB -0.238 29.723 30.300 -0.564 0.000 0.851 63 R HN 0.552 nan 8.270 nan 0.000 0.434 64 E N 0.337 120.345 120.200 -0.320 0.000 2.072 64 E HA -0.162 4.188 4.350 0.000 0.000 0.191 64 E C 2.075 178.594 176.600 -0.136 0.000 0.985 64 E CA 1.140 57.432 56.400 -0.181 0.000 0.801 64 E CB 0.009 29.598 29.700 -0.185 0.000 0.750 64 E HN 0.428 nan 8.360 nan 0.000 0.452 65 L N 0.010 121.122 121.223 -0.185 0.000 2.298 65 L HA -0.015 4.325 4.340 0.000 0.000 0.209 65 L C 2.455 179.352 176.870 0.045 0.000 1.084 65 L CA 0.141 54.920 54.840 -0.101 0.000 0.816 65 L CB -0.122 41.767 42.059 -0.283 0.000 0.967 65 L HN -0.073 nan 8.230 nan 0.000 0.460 66 V N 0.634 120.483 119.914 -0.107 0.000 2.343 66 V HA -0.193 3.927 4.120 0.000 0.000 0.247 66 V C 2.605 178.705 176.094 0.010 0.000 1.051 66 V CA 2.128 64.403 62.300 -0.042 0.000 1.036 66 V CB -1.141 30.592 31.823 -0.149 0.000 0.654 66 V HN 0.557 nan 8.190 nan 0.000 0.451 67 G N -0.609 108.174 108.800 -0.027 0.000 2.443 67 G HA2 -0.090 3.870 3.960 0.000 0.000 0.219 67 G HA3 -0.090 3.870 3.960 0.000 0.000 0.219 67 G C 1.439 176.359 174.900 0.034 0.000 1.131 67 G CA 0.776 45.880 45.100 0.006 0.000 0.775 67 G HN 0.628 nan 8.290 nan 0.000 0.547 68 A N -0.407 122.459 122.820 0.077 0.000 2.278 68 A HA 0.497 4.817 4.320 0.000 0.000 0.212 68 A C 1.832 179.433 177.584 0.029 0.000 1.213 68 A CA 1.151 53.250 52.037 0.103 0.000 0.840 68 A CB -0.398 18.733 19.000 0.218 0.000 0.866 68 A HN 1.524 nan 8.150 nan 0.000 0.489 69 G N -2.110 106.705 108.800 0.026 0.000 2.141 69 G HA2 -0.258 3.702 3.960 0.000 0.000 0.231 69 G HA3 -0.258 3.702 3.960 0.000 0.000 0.231 69 G C -0.092 174.717 174.900 -0.152 0.000 0.984 69 G CA 0.043 45.102 45.100 -0.068 0.000 0.660 69 G HN 0.390 nan 8.290 nan 0.000 0.525 70 Y N 0.420 120.699 120.300 -0.035 0.000 2.336 70 Y HA 0.432 4.982 4.550 0.000 0.000 0.331 70 Y C 1.098 176.972 175.900 -0.044 0.000 1.211 70 Y CA 0.058 58.138 58.100 -0.035 0.000 1.346 70 Y CB 0.770 39.204 38.460 -0.043 0.000 1.271 70 Y HN 0.095 nan 8.280 nan 0.000 0.538 71 K N 2.899 123.364 120.400 0.108 0.000 2.273 71 K HA 0.430 4.750 4.320 0.000 0.000 0.287 71 K C -1.607 175.084 176.600 0.153 0.000 1.089 71 K CA -0.166 56.167 56.287 0.076 0.000 0.909 71 K CB 0.088 32.606 32.500 0.029 0.000 1.123 71 K HN 0.502 nan 8.250 nan 0.000 0.473 72 V N 3.239 123.213 119.914 0.100 0.000 2.555 72 V HA 0.576 4.696 4.120 0.000 0.000 0.302 72 V C -0.294 175.628 176.094 -0.286 0.000 1.038 72 V CA -0.957 61.336 62.300 -0.011 0.000 0.887 72 V CB 1.452 33.324 31.823 0.083 0.000 0.991 72 V HN 0.892 nan 8.190 nan 0.000 0.434 73 A N 5.668 128.142 122.820 -0.578 0.000 2.337 73 A HA 0.932 5.252 4.320 0.000 0.000 0.329 73 A C -0.621 176.530 177.584 -0.721 0.000 1.146 73 A CA -0.606 50.851 52.037 -0.965 0.000 0.800 73 A CB 1.471 19.544 19.000 -1.546 0.000 1.220 73 A HN 0.914 nan 8.150 nan 0.000 0.472 74 M N 2.347 121.444 119.600 -0.838 0.000 2.395 74 M HA 0.736 5.216 4.480 0.000 0.000 0.307 74 M C -2.157 173.788 176.300 -0.591 0.000 1.091 74 M CA -0.424 54.601 55.300 -0.459 0.000 0.919 74 M CB 1.192 33.739 32.600 -0.088 0.000 1.662 74 M HN 0.599 nan 8.290 nan 0.000 0.440 75 F N 2.224 122.162 119.950 -0.020 0.000 2.495 75 F HA 0.556 5.083 4.527 0.000 0.000 0.327 75 F C -0.164 175.633 175.800 -0.006 0.000 1.103 75 F CA -0.544 57.467 58.000 0.018 0.000 0.949 75 F CB 1.503 40.496 39.000 -0.011 0.000 1.142 75 F HN 0.452 nan 8.300 nan 0.000 0.457 76 D N 2.718 123.221 120.400 0.171 0.000 2.780 76 D HA 0.237 4.877 4.640 0.000 0.000 0.242 76 D C 0.548 176.872 176.300 0.041 0.000 1.135 76 D CA -0.346 53.700 54.000 0.075 0.000 0.859 76 D CB 2.490 43.315 40.800 0.042 0.000 1.530 76 D HN 0.656 nan 8.370 nan 0.000 0.493 77 I N 1.960 122.503 120.570 -0.044 0.000 2.614 77 I HA 0.012 4.182 4.170 0.000 0.000 0.258 77 I C 1.112 177.181 176.117 -0.079 0.000 1.189 77 I CA 0.800 62.027 61.300 -0.121 0.000 1.462 77 I CB 0.161 37.967 38.000 -0.324 0.000 1.092 77 I HN 0.331 nan 8.210 nan 0.000 0.442 78 G N -0.115 108.658 108.800 -0.045 0.000 2.537 78 G HA2 0.415 4.375 3.960 0.000 0.000 0.297 78 G HA3 0.415 4.375 3.960 0.000 0.000 0.297 78 G C -0.872 174.043 174.900 0.025 0.000 1.310 78 G CA -0.432 44.667 45.100 -0.002 0.000 1.027 78 G HN 0.299 nan 8.290 nan 0.000 0.505 79 E N -1.408 118.813 120.200 0.036 0.000 2.339 79 E HA 0.381 4.731 4.350 0.000 0.000 0.262 79 E C -0.433 176.191 176.600 0.039 0.000 0.934 79 E CA -0.785 55.639 56.400 0.039 0.000 0.802 79 E CB 2.502 32.229 29.700 0.044 0.000 1.275 79 E HN 0.255 nan 8.360 nan 0.000 0.427 80 I N 2.496 123.087 120.570 0.036 0.000 2.533 80 I HA 0.005 4.175 4.170 0.000 0.000 0.284 80 I C -0.190 175.955 176.117 0.047 0.000 1.109 80 I CA 0.710 62.032 61.300 0.037 0.000 1.412 80 I CB 0.151 38.168 38.000 0.027 0.000 1.396 80 I HN 0.565 nan 8.210 nan 0.000 0.543 81 D N 3.097 123.531 120.400 0.057 0.000 3.629 81 D HA 0.013 4.653 4.640 0.000 0.000 0.306 81 D C -0.334 176.022 176.300 0.093 0.000 1.431 81 D CA -0.349 53.693 54.000 0.070 0.000 0.748 81 D CB -0.244 40.595 40.800 0.065 0.000 1.315 81 D HN 0.273 nan 8.370 nan 0.000 0.667 82 S N -0.177 115.581 115.700 0.096 0.000 2.754 82 S HA 0.644 5.114 4.470 0.000 0.000 0.247 82 S C 1.002 175.674 174.600 0.120 0.000 1.031 82 S CA -0.016 58.260 58.200 0.128 0.000 1.014 82 S CB 0.993 64.274 63.200 0.134 0.000 0.918 82 S HN 0.929 nan 8.310 nan 0.000 0.519 83 G N 1.799 110.656 108.800 0.094 0.000 2.527 83 G HA2 -0.221 3.739 3.960 0.000 0.000 0.227 83 G HA3 -0.221 3.739 3.960 0.000 0.000 0.227 83 G C 0.275 175.209 174.900 0.057 0.000 1.291 83 G CA -0.250 44.897 45.100 0.078 0.000 0.904 83 G HN 0.287 nan 8.290 nan 0.000 0.577 84 L N 0.423 121.674 121.223 0.047 0.000 2.313 84 L HA 0.146 4.486 4.340 0.000 0.000 0.214 84 L C 1.413 178.294 176.870 0.018 0.000 1.119 84 L CA 0.897 55.752 54.840 0.026 0.000 0.809 84 L CB -0.328 41.742 42.059 0.017 0.000 0.933 84 L HN 0.305 nan 8.230 nan 0.000 0.449 85 K N 1.797 122.217 120.400 0.034 0.000 2.273 85 K HA 0.323 4.643 4.320 0.000 0.000 0.287 85 K C -0.316 176.302 176.600 0.031 0.000 1.089 85 K CA -0.203 56.100 56.287 0.026 0.000 0.909 85 K CB 0.917 33.447 32.500 0.051 0.000 1.123 85 K HN 0.080 nan 8.250 nan 0.000 0.473 86 I N 1.971 122.541 120.570 0.000 0.000 2.598 86 I HA -0.053 4.117 4.170 0.000 0.000 0.284 86 I C 1.342 177.471 176.117 0.020 0.000 1.140 86 I CA 0.741 62.045 61.300 0.007 0.000 1.420 86 I CB 0.476 38.467 38.000 -0.015 0.000 1.387 86 I HN 0.953 nan 8.210 nan 0.000 0.553 87 G N 4.414 113.240 108.800 0.043 0.000 2.179 87 G HA2 -0.219 3.741 3.960 0.000 0.000 0.257 87 G HA3 -0.219 3.741 3.960 0.000 0.000 0.257 87 G C 0.343 175.291 174.900 0.081 0.000 1.010 87 G CA 0.152 45.282 45.100 0.051 0.000 0.736 87 G HN 0.962 nan 8.290 nan 0.000 0.513 88 A N -0.530 122.356 122.820 0.109 0.000 2.259 88 A HA 0.618 4.938 4.320 0.000 0.000 0.278 88 A C 0.597 178.315 177.584 0.224 0.000 1.107 88 A CA -0.283 51.857 52.037 0.172 0.000 0.828 88 A CB 0.295 19.396 19.000 0.169 0.000 1.111 88 A HN 0.650 nan 8.150 nan 0.000 0.498 89 H N 0.296 119.502 119.070 0.226 0.000 2.767 89 H HA 0.145 4.701 4.556 0.000 0.000 0.316 89 H C 0.648 176.110 175.328 0.224 0.000 1.059 89 H CA 0.573 56.773 56.048 0.252 0.000 1.461 89 H CB 0.876 30.807 29.762 0.281 0.000 1.475 89 H HN 0.666 nan 8.280 nan 0.000 0.531 90 K N 3.288 123.933 120.400 0.408 0.000 2.439 90 K HA -0.090 4.231 4.320 0.000 0.000 0.197 90 K C 1.641 178.507 176.600 0.443 0.000 1.041 90 K CA 0.784 57.344 56.287 0.456 0.000 0.970 90 K CB 0.313 33.102 32.500 0.482 0.000 0.773 90 K HN 0.527 nan 8.250 nan 0.000 0.479 91 K N 0.219 120.741 120.400 0.203 0.000 2.444 91 K HA 0.042 4.362 4.320 0.000 0.000 0.193 91 K C 0.245 176.862 176.600 0.028 0.000 1.024 91 K CA 0.388 56.456 56.287 -0.366 0.000 1.077 91 K CB 0.240 31.885 32.500 -1.424 0.000 0.833 91 K HN -0.104 nan 8.250 nan 0.000 0.517 92 N N 2.548 121.376 118.700 0.213 0.000 2.484 92 N HA -0.005 4.735 4.740 0.000 0.000 0.245 92 N C -0.665 175.111 175.510 0.443 0.000 1.184 92 N CA 0.361 53.583 53.050 0.286 0.000 0.884 92 N CB 0.714 39.406 38.487 0.341 0.000 1.182 92 N HN 0.413 nan 8.380 nan 0.000 0.493 93 T N -4.198 110.597 114.554 0.401 0.000 2.925 93 T HA 0.334 4.684 4.350 0.000 0.000 0.285 93 T C 1.574 176.492 174.700 0.363 0.000 1.021 93 T CA -0.783 61.525 62.100 0.347 0.000 1.042 93 T CB 1.744 70.759 68.868 0.245 0.000 1.037 93 T HN -0.188 nan 8.240 nan 0.000 0.481 94 V N 1.268 121.342 119.914 0.268 0.000 2.332 94 V HA -0.142 3.978 4.120 0.000 0.000 0.248 94 V C 2.825 179.000 176.094 0.135 0.000 1.055 94 V CA 2.362 64.798 62.300 0.227 0.000 1.038 94 V CB -1.028 30.850 31.823 0.091 0.000 0.651 94 V HN 1.035 nan 8.190 nan 0.000 0.450 95 E N -0.324 119.895 120.200 0.030 0.000 2.085 95 E HA -0.222 4.128 4.350 0.000 0.000 0.194 95 E C 2.002 178.539 176.600 -0.105 0.000 0.994 95 E CA 1.754 58.101 56.400 -0.089 0.000 0.801 95 E CB -0.350 29.223 29.700 -0.212 0.000 0.743 95 E HN 0.691 nan 8.360 nan 0.000 0.453 96 Y N 0.699 121.086 120.300 0.144 0.000 2.314 96 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 96 Y C 2.249 178.195 175.900 0.077 0.000 1.129 96 Y CA 1.206 59.381 58.100 0.126 0.000 1.201 96 Y CB -0.198 38.341 38.460 0.131 0.000 0.999 96 Y HN 0.139 nan 8.280 nan 0.000 0.541 97 Q N 0.124 120.049 119.800 0.209 0.000 2.297 97 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 97 Q C 1.687 177.767 176.000 0.134 0.000 0.962 97 Q CA 0.993 56.878 55.803 0.137 0.000 0.879 97 Q CB -0.105 28.702 28.738 0.115 0.000 0.947 97 Q HN 0.507 nan 8.270 nan 0.000 0.462 98 K N 0.356 120.832 120.400 0.127 0.000 2.314 98 K HA 0.065 4.385 4.320 0.000 0.000 0.198 98 K C 0.388 177.043 176.600 0.092 0.000 1.045 98 K CA 0.317 56.661 56.287 0.095 0.000 0.988 98 K CB 0.496 33.037 32.500 0.068 0.000 0.783 98 K HN 0.091 nan 8.250 nan 0.000 0.484 99 N N 1.393 120.166 118.700 0.122 0.000 2.723 99 N HA 0.060 4.800 4.740 0.000 0.000 0.290 99 N C 0.310 175.955 175.510 0.225 0.000 1.882 99 N CA 0.027 53.163 53.050 0.143 0.000 0.851 99 N CB 1.041 39.596 38.487 0.112 0.000 1.234 99 N HN 0.070 nan 8.380 nan 0.000 0.491 100 I N 0.314 121.001 120.570 0.194 0.000 2.361 100 I HA -0.217 3.953 4.170 0.000 0.000 0.251 100 I C 0.789 177.040 176.117 0.223 0.000 1.133 100 I CA 1.530 62.950 61.300 0.200 0.000 1.413 100 I CB 0.326 38.400 38.000 0.124 0.000 1.073 100 I HN 0.095 nan 8.210 nan 0.000 0.424 101 D N 1.133 121.661 120.400 0.214 0.000 2.263 101 D HA -0.161 4.479 4.640 0.000 0.000 0.208 101 D C 1.960 178.364 176.300 0.174 0.000 0.971 101 D CA 0.753 54.878 54.000 0.208 0.000 0.867 101 D CB -0.064 40.893 40.800 0.261 0.000 0.929 101 D HN 0.349 nan 8.370 nan 0.000 0.492 102 K N 0.025 120.564 120.400 0.232 0.000 2.365 102 K HA -0.070 4.250 4.320 0.000 0.000 0.199 102 K C 1.766 178.485 176.600 0.199 0.000 1.045 102 K CA -0.032 56.400 56.287 0.240 0.000 0.962 102 K CB -0.338 32.363 32.500 0.335 0.000 0.759 102 K HN 0.191 nan 8.250 nan 0.000 0.469 103 F N 1.409 121.353 119.950 -0.011 0.000 2.333 103 F HA -0.161 4.366 4.527 0.000 0.000 0.300 103 F C 2.055 177.742 175.800 -0.189 0.000 1.083 103 F CA 0.467 58.287 58.000 -0.299 0.000 1.395 103 F CB -0.206 38.600 39.000 -0.323 0.000 1.056 103 F HN -0.234 nan 8.300 nan 0.000 0.529 104 V N 0.480 120.325 119.914 -0.115 0.000 2.469 104 V HA -0.355 3.765 4.120 0.000 0.000 0.251 104 V C 1.782 177.701 176.094 -0.292 0.000 1.064 104 V CA 2.747 64.923 62.300 -0.206 0.000 1.066 104 V CB -0.615 31.102 31.823 -0.176 0.000 0.667 104 V HN 0.452 nan 8.190 nan 0.000 0.461 105 N N -0.595 117.960 118.700 -0.243 0.000 2.171 105 N HA -0.112 4.628 4.740 0.000 0.000 0.184 105 N C 1.697 177.032 175.510 -0.291 0.000 1.021 105 N CA 1.488 54.415 53.050 -0.205 0.000 0.854 105 N CB -0.217 38.214 38.487 -0.095 0.000 0.994 105 N HN 0.402 nan 8.380 nan 0.000 0.426 106 V N 1.366 120.998 119.914 -0.471 0.000 2.287 106 V HA -0.238 3.882 4.120 0.000 0.000 0.248 106 V C 2.038 177.792 176.094 -0.566 0.000 1.053 106 V CA 1.502 63.458 62.300 -0.573 0.000 1.027 106 V CB -0.533 30.690 31.823 -1.000 0.000 0.646 106 V HN 0.305 nan 8.190 nan 0.000 0.447 107 I N -0.381 119.756 120.570 -0.722 0.000 2.127 107 I HA -0.331 3.839 4.170 0.000 0.000 0.241 107 I C 2.716 178.580 176.117 -0.422 0.000 1.075 107 I CA 1.792 62.716 61.300 -0.627 0.000 1.334 107 I CB -0.441 37.232 38.000 -0.544 0.000 1.040 107 I HN 0.350 nan 8.210 nan 0.000 0.405 108 Q N 0.310 119.920 119.800 -0.317 0.000 2.170 108 Q HA -0.144 4.196 4.340 0.000 0.000 0.203 108 Q C 2.267 178.169 176.000 -0.164 0.000 0.976 108 Q CA 1.454 57.129 55.803 -0.214 0.000 0.858 108 Q CB -0.400 28.228 28.738 -0.184 0.000 0.907 108 Q HN 0.656 nan 8.270 nan 0.000 0.433 109 G N 1.169 109.869 108.800 -0.168 0.000 2.534 109 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 109 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 109 G C 0.970 175.822 174.900 -0.079 0.000 1.128 109 G CA 0.530 45.565 45.100 -0.107 0.000 0.784 109 G HN 0.463 nan 8.290 nan 0.000 0.542 110 Q N -0.570 119.167 119.800 -0.105 0.000 2.135 110 Q HA 0.425 4.765 4.340 0.000 0.000 0.231 110 Q C -0.308 175.678 176.000 -0.023 0.000 0.817 110 Q CA -0.291 55.490 55.803 -0.037 0.000 1.073 110 Q CB 0.178 28.920 28.738 0.007 0.000 1.176 110 Q HN 0.232 nan 8.270 nan 0.000 0.478 111 L N 2.329 123.515 121.223 -0.062 0.000 2.277 111 L HA 0.496 4.836 4.340 0.000 0.000 0.284 111 L C -0.697 176.174 176.870 0.002 0.000 1.028 111 L CA -0.728 54.096 54.840 -0.026 0.000 0.835 111 L CB 1.364 43.375 42.059 -0.080 0.000 1.215 111 L HN 0.253 nan 8.230 nan 0.000 0.425 112 M N 2.185 121.813 119.600 0.046 0.000 2.088 112 M HA 0.285 4.765 4.480 0.000 0.000 0.346 112 M C 0.189 176.526 176.300 0.062 0.000 1.111 112 M CA -0.411 54.922 55.300 0.056 0.000 1.017 112 M CB 0.940 33.595 32.600 0.091 0.000 1.568 112 M HN 0.329 nan 8.290 nan 0.000 0.445 113 S N 2.077 117.800 115.700 0.038 0.000 2.563 113 S HA 0.116 4.586 4.470 0.000 0.000 0.294 113 S C 1.703 176.338 174.600 0.058 0.000 1.279 113 S CA -0.489 57.734 58.200 0.039 0.000 1.069 113 S CB 0.768 63.977 63.200 0.015 0.000 0.828 113 S HN 0.540 nan 8.310 nan 0.000 0.497 114 V N 2.662 122.624 119.914 0.081 0.000 2.307 114 V HA -0.013 4.107 4.120 0.000 0.000 0.245 114 V C 1.230 177.319 176.094 -0.009 0.000 1.045 114 V CA 1.481 63.816 62.300 0.060 0.000 1.024 114 V CB -0.030 31.864 31.823 0.119 0.000 0.651 114 V HN 0.789 nan 8.190 nan 0.000 0.449 115 S N -0.509 115.205 115.700 0.023 0.000 2.776 115 S HA 0.535 5.005 4.470 0.000 0.000 0.284 115 S C -1.116 173.482 174.600 -0.004 0.000 1.160 115 S CA -0.470 57.706 58.200 -0.040 0.000 1.051 115 S CB 1.448 64.581 63.200 -0.111 0.000 1.037 115 S HN 0.013 nan 8.310 nan 0.000 0.485 116 V N 7.828 127.729 119.914 -0.023 0.000 2.384 116 V HA 0.557 4.677 4.120 0.000 0.000 0.287 116 V C -2.000 174.074 176.094 -0.032 0.000 1.020 116 V CA -1.828 60.459 62.300 -0.022 0.000 0.850 116 V CB 1.507 33.317 31.823 -0.022 0.000 0.987 116 V HN 0.701 nan 8.190 nan 0.000 0.436 117 P HA 0.181 nan 4.420 nan 0.000 0.274 117 P C -0.187 177.088 177.300 -0.042 0.000 1.246 117 P CA -0.176 62.903 63.100 -0.035 0.000 0.795 117 P CB 0.810 32.491 31.700 -0.032 0.000 1.006 118 V N 2.148 122.041 119.914 -0.035 0.000 2.617 118 V HA -0.056 4.064 4.120 0.000 0.000 0.304 118 V C 1.294 177.339 176.094 -0.080 0.000 1.040 118 V CA 0.260 62.536 62.300 -0.040 0.000 1.149 118 V CB -0.798 31.025 31.823 -0.000 0.000 0.914 118 V HN 0.616 nan 8.190 nan 0.000 0.487 119 N N 3.533 122.179 118.700 -0.090 0.000 2.488 119 N HA 0.108 4.848 4.740 0.000 0.000 0.274 119 N C 0.577 175.931 175.510 -0.259 0.000 1.111 119 N CA 0.389 53.360 53.050 -0.132 0.000 0.974 119 N CB 1.549 39.987 38.487 -0.082 0.000 1.089 119 N HN 0.884 nan 8.380 nan 0.000 0.465 120 T N 0.740 115.017 114.554 -0.461 0.000 3.252 120 T HA 0.268 4.618 4.350 0.000 0.000 0.286 120 T C 0.754 174.995 174.700 -0.765 0.000 1.013 120 T CA -0.425 60.979 62.100 -1.160 0.000 0.914 120 T CB -0.417 67.855 68.868 -0.994 0.000 1.131 120 T HN 0.278 nan 8.240 nan 0.000 0.529 121 L N 2.131 123.177 121.223 -0.294 0.000 2.455 121 L HA 0.299 4.639 4.340 0.000 0.000 0.272 121 L C 0.142 177.063 176.870 0.086 0.000 1.174 121 L CA -0.528 54.258 54.840 -0.089 0.000 0.869 121 L CB 0.814 42.850 42.059 -0.037 0.000 1.130 121 L HN 0.094 nan 8.230 nan 0.000 0.474 122 V N 5.291 125.270 119.914 0.109 0.000 2.408 122 V HA 0.123 4.243 4.120 0.000 0.000 0.267 122 V C 0.183 176.345 176.094 0.114 0.000 1.047 122 V CA -0.396 62.021 62.300 0.195 0.000 0.937 122 V CB 1.343 33.263 31.823 0.162 0.000 0.999 122 V HN 0.393 nan 8.190 nan 0.000 0.472 123 V N 5.671 125.654 119.914 0.116 0.000 2.311 123 V HA 0.349 4.469 4.120 0.000 0.000 0.275 123 V C 0.285 176.410 176.094 0.052 0.000 1.022 123 V CA -0.417 61.925 62.300 0.071 0.000 0.830 123 V CB 1.334 33.199 31.823 0.069 0.000 1.012 123 V HN 1.057 nan 8.190 nan 0.000 0.452 124 D N 1.990 122.413 120.400 0.038 0.000 2.571 124 D HA 0.014 4.654 4.640 0.000 0.000 0.239 124 D C 1.037 177.346 176.300 0.016 0.000 1.267 124 D CA 0.191 54.204 54.000 0.023 0.000 0.823 124 D CB 0.380 41.193 40.800 0.021 0.000 1.056 124 D HN 0.543 nan 8.370 nan 0.000 0.494 125 T N -1.687 112.879 114.554 0.020 0.000 3.228 125 T HA 0.334 4.684 4.350 0.000 0.000 0.278 125 T C 0.755 175.466 174.700 0.018 0.000 1.014 125 T CA -0.543 61.567 62.100 0.016 0.000 0.904 125 T CB -0.212 68.666 68.868 0.016 0.000 1.110 125 T HN 0.019 nan 8.240 nan 0.000 0.541 126 L N 2.020 123.256 121.223 0.021 0.000 2.499 126 L HA 0.229 4.570 4.340 0.000 0.000 0.281 126 L C 1.155 178.036 176.870 0.017 0.000 1.234 126 L CA -0.380 54.475 54.840 0.025 0.000 0.839 126 L CB 0.274 42.352 42.059 0.031 0.000 1.104 126 L HN 0.261 nan 8.230 nan 0.000 0.500 127 S N 2.007 117.720 115.700 0.022 0.000 2.560 127 S HA 0.110 4.580 4.470 0.000 0.000 0.284 127 S C -1.386 173.220 174.600 0.010 0.000 1.327 127 S CA -1.098 57.112 58.200 0.016 0.000 1.055 127 S CB 0.848 64.061 63.200 0.022 0.000 0.868 127 S HN 0.394 nan 8.310 nan 0.000 0.506 128 P HA -0.097 nan 4.420 nan 0.000 0.218 128 P C 1.430 178.729 177.300 -0.002 0.000 1.146 128 P CA 1.424 64.519 63.100 -0.008 0.000 0.813 128 P CB -0.260 31.435 31.700 -0.009 0.000 0.778 129 T N -5.160 109.402 114.554 0.013 0.000 2.995 129 T HA 0.041 4.391 4.350 0.000 0.000 0.269 129 T C 1.047 175.776 174.700 0.048 0.000 1.091 129 T CA 0.283 62.398 62.100 0.025 0.000 1.128 129 T CB -0.669 68.217 68.868 0.029 0.000 0.891 129 T HN -0.073 nan 8.240 nan 0.000 0.492 130 S N 1.205 116.937 115.700 0.054 0.000 2.580 130 S HA 0.303 4.773 4.470 0.000 0.000 0.274 130 S C -0.561 174.116 174.600 0.129 0.000 1.329 130 S CA -1.015 57.246 58.200 0.102 0.000 1.036 130 S CB 0.209 63.465 63.200 0.094 0.000 0.919 130 S HN 0.592 nan 8.310 nan 0.000 0.515 131 W N 3.140 124.447 121.300 0.011 0.000 2.264 131 W HA 0.167 4.827 4.660 0.000 0.000 0.331 131 W C 0.280 176.811 176.519 0.021 0.000 1.364 131 W CA 0.387 57.738 57.345 0.010 0.000 1.253 131 W CB 0.283 29.749 29.460 0.010 0.000 1.215 131 W HN 0.453 nan 8.180 nan 0.000 0.561 132 Q N 4.228 123.691 119.800 -0.562 0.000 2.372 132 Q HA 0.563 4.903 4.340 0.000 0.000 0.273 132 Q C -0.880 174.645 176.000 -0.791 0.000 1.078 132 Q CA -0.806 54.748 55.803 -0.415 0.000 0.806 132 Q CB 2.160 30.739 28.738 -0.265 0.000 1.332 132 Q HN 0.602 nan 8.270 nan 0.000 0.435 133 A N 1.639 124.238 122.820 -0.368 0.000 2.371 133 A HA 0.326 4.646 4.320 0.000 0.000 0.257 133 A C 0.618 178.027 177.584 -0.291 0.000 1.089 133 A CA -0.052 51.825 52.037 -0.266 0.000 0.794 133 A CB 0.696 19.772 19.000 0.127 0.000 1.029 133 A HN 0.813 nan 8.150 nan 0.000 0.488 134 S N -0.358 115.191 115.700 -0.251 0.000 2.501 134 S HA 0.101 4.572 4.470 0.000 0.000 0.220 134 S C 0.855 175.342 174.600 -0.188 0.000 0.997 134 S CA 0.961 59.039 58.200 -0.204 0.000 0.919 134 S CB -0.127 62.977 63.200 -0.161 0.000 0.778 134 S HN 1.087 nan 8.310 nan 0.000 0.523 135 T N -1.412 113.062 114.554 -0.133 0.000 2.841 135 T HA 0.632 4.982 4.350 0.000 0.000 0.296 135 T C -0.974 173.641 174.700 -0.142 0.000 1.166 135 T CA -0.766 61.255 62.100 -0.131 0.000 1.007 135 T CB 0.707 69.609 68.868 0.057 0.000 1.253 135 T HN -0.084 nan 8.240 nan 0.000 0.511 136 F N 2.913 122.944 119.950 0.135 0.000 2.499 136 F HA 0.421 4.949 4.527 0.000 0.000 0.353 136 F C 0.340 176.191 175.800 0.085 0.000 1.196 136 F CA -1.660 56.380 58.000 0.066 0.000 1.244 136 F CB -0.746 38.261 39.000 0.012 0.000 1.577 136 F HN 0.553 nan 8.300 nan 0.000 0.614 137 F N -0.533 119.512 119.950 0.158 0.000 2.375 137 F HA 0.613 5.140 4.527 0.000 0.000 0.313 137 F C -0.060 175.811 175.800 0.119 0.000 1.176 137 F CA -1.761 56.312 58.000 0.123 0.000 1.142 137 F CB -0.195 38.868 39.000 0.104 0.000 1.275 137 F HN -0.150 nan 8.300 nan 0.000 0.544 138 V N 2.801 122.842 119.914 0.213 0.000 2.421 138 V HA 0.237 4.357 4.120 0.000 0.000 0.271 138 V C 0.124 176.220 176.094 0.003 0.000 1.031 138 V CA 0.089 62.434 62.300 0.075 0.000 1.032 138 V CB -0.822 31.073 31.823 0.120 0.000 1.009 138 V HN 0.698 nan 8.190 nan 0.000 0.477 139 R N 3.974 124.376 120.500 -0.164 0.000 2.744 139 R HA 0.477 4.817 4.340 0.000 0.000 0.279 139 R C 0.214 176.464 176.300 -0.084 0.000 0.977 139 R CA -0.905 55.077 56.100 -0.198 0.000 0.906 139 R CB 1.297 31.349 30.300 -0.413 0.000 1.197 139 R HN 0.677 nan 8.270 nan 0.000 0.463 140 N N 0.746 119.422 118.700 -0.039 0.000 2.725 140 N HA -0.191 4.549 4.740 0.000 0.000 0.249 140 N C 0.483 175.979 175.510 -0.023 0.000 1.103 140 N CA 1.543 54.575 53.050 -0.030 0.000 0.707 140 N CB -1.130 37.332 38.487 -0.041 0.000 1.043 140 N HN 1.085 nan 8.380 nan 0.000 0.553 141 G N -1.826 106.966 108.800 -0.013 0.000 2.159 141 G HA2 -0.327 3.633 3.960 0.000 0.000 0.256 141 G HA3 -0.327 3.633 3.960 0.000 0.000 0.256 141 G C 0.287 175.180 174.900 -0.012 0.000 0.977 141 G CA 0.973 46.069 45.100 -0.007 0.000 0.652 141 G HN 1.343 nan 8.290 nan 0.000 0.531 142 S N -0.495 115.192 115.700 -0.021 0.000 2.584 142 S HA 0.465 4.935 4.470 0.000 0.000 0.270 142 S C 0.119 174.708 174.600 -0.019 0.000 1.346 142 S CA 0.208 58.393 58.200 -0.026 0.000 1.018 142 S CB 1.709 64.886 63.200 -0.038 0.000 0.899 142 S HN 0.760 nan 8.310 nan 0.000 0.542 143 N N 1.766 120.448 118.700 -0.030 0.000 2.558 143 N HA 0.383 5.123 4.740 0.000 0.000 0.242 143 N C -1.811 173.683 175.510 -0.027 0.000 0.979 143 N CA -2.559 50.467 53.050 -0.041 0.000 0.931 143 N CB 1.338 39.773 38.487 -0.087 0.000 1.122 143 N HN 0.323 nan 8.380 nan 0.000 0.508 144 P HA -0.075 nan 4.420 nan 0.000 0.225 144 P C 0.348 177.668 177.300 0.034 0.000 1.148 144 P CA 0.957 64.073 63.100 0.028 0.000 0.779 144 P CB 0.526 32.258 31.700 0.054 0.000 0.780 145 E N -0.226 119.980 120.200 0.010 0.000 2.347 145 E HA -0.104 4.246 4.350 0.000 0.000 0.196 145 E C 0.924 177.528 176.600 0.008 0.000 1.008 145 E CA 0.546 56.970 56.400 0.040 0.000 0.852 145 E CB -0.149 29.522 29.700 -0.049 0.000 0.783 145 E HN 0.322 nan 8.360 nan 0.000 0.505 146 Q N 2.196 121.967 119.800 -0.048 0.000 2.314 146 Q HA 0.028 4.368 4.340 0.000 0.000 0.257 146 Q C -0.790 175.216 176.000 0.010 0.000 0.975 146 Q CA -0.194 55.579 55.803 -0.050 0.000 0.933 146 Q CB 0.795 29.488 28.738 -0.075 0.000 1.195 146 Q HN -0.201 nan 8.270 nan 0.000 0.426 147 D N 5.983 126.409 120.400 0.043 0.000 2.358 147 D HA 0.053 4.693 4.640 0.000 0.000 0.258 147 D C -1.683 174.633 176.300 0.026 0.000 1.223 147 D CA -1.833 52.194 54.000 0.044 0.000 0.886 147 D CB 1.305 42.145 40.800 0.068 0.000 1.120 147 D HN 0.448 nan 8.370 nan 0.000 0.482 148 P HA -0.079 nan 4.420 nan 0.000 0.223 148 P C 1.274 178.576 177.300 0.003 0.000 1.151 148 P CA 0.673 63.770 63.100 -0.004 0.000 0.787 148 P CB 0.350 32.036 31.700 -0.024 0.000 0.788 149 L N -1.253 119.976 121.223 0.010 0.000 2.592 149 L HA 0.176 4.516 4.340 0.000 0.000 0.227 149 L C 1.547 178.432 176.870 0.024 0.000 1.127 149 L CA 0.244 55.092 54.840 0.012 0.000 0.884 149 L CB -0.211 41.851 42.059 0.005 0.000 1.065 149 L HN -0.177 nan 8.230 nan 0.000 0.457 150 R N -0.043 120.482 120.500 0.041 0.000 2.776 150 R HA 0.211 4.551 4.340 0.000 0.000 0.391 150 R C -0.373 175.986 176.300 0.098 0.000 1.116 150 R CA -0.274 55.864 56.100 0.063 0.000 1.056 150 R CB 0.279 30.619 30.300 0.067 0.000 1.369 150 R HN 0.062 nan 8.270 nan 0.000 0.590 151 N N 0.531 119.266 118.700 0.058 0.000 2.483 151 N HA 0.364 5.104 4.740 0.000 0.000 0.285 151 N C -0.735 174.695 175.510 -0.133 0.000 1.210 151 N CA -0.601 52.467 53.050 0.031 0.000 0.931 151 N CB 1.158 39.659 38.487 0.024 0.000 1.220 151 N HN 0.086 nan 8.380 nan 0.000 0.542 152 L N 2.053 123.045 121.223 -0.385 0.000 2.426 152 L HA 0.211 4.551 4.340 0.000 0.000 0.255 152 L C 1.428 178.124 176.870 -0.290 0.000 1.080 152 L CA -0.288 54.202 54.840 -0.584 0.000 0.960 152 L CB 0.519 41.829 42.059 -1.249 0.000 1.326 152 L HN 0.662 nan 8.230 nan 0.000 0.441 153 S N 0.005 115.623 115.700 -0.137 0.000 2.400 153 S HA -0.138 4.332 4.470 0.000 0.000 0.232 153 S C 1.753 176.317 174.600 -0.060 0.000 1.025 153 S CA 1.157 59.321 58.200 -0.060 0.000 0.993 153 S CB -0.228 62.949 63.200 -0.040 0.000 0.808 153 S HN 0.645 nan 8.310 nan 0.000 0.478 154 G N 0.427 109.174 108.800 -0.089 0.000 2.813 154 G HA2 0.106 4.066 3.960 0.000 0.000 0.209 154 G HA3 0.106 4.066 3.960 0.000 0.000 0.209 154 G C 0.531 175.394 174.900 -0.062 0.000 1.150 154 G CA -0.323 44.736 45.100 -0.069 0.000 0.785 154 G HN 0.370 nan 8.290 nan 0.000 0.535 155 Q N 0.592 120.337 119.800 -0.092 0.000 2.330 155 Q HA 0.503 4.843 4.340 0.000 0.000 0.279 155 Q C -0.100 175.929 176.000 0.048 0.000 1.024 155 Q CA 0.283 56.063 55.803 -0.039 0.000 0.900 155 Q CB 1.407 30.104 28.738 -0.069 0.000 1.221 155 Q HN 0.289 nan 8.270 nan 0.000 0.396 156 A N 2.033 124.892 122.820 0.064 0.000 2.593 156 A HA 0.760 5.080 4.320 0.000 0.000 0.290 156 A C -1.035 176.616 177.584 0.112 0.000 1.126 156 A CA -0.512 51.572 52.037 0.078 0.000 0.695 156 A CB 1.343 20.369 19.000 0.042 0.000 1.290 156 A HN 0.485 nan 8.150 nan 0.000 0.414 157 V N -2.349 117.644 119.914 0.132 0.000 3.001 157 V HA 0.949 5.069 4.120 0.000 0.000 0.314 157 V C -0.490 175.694 176.094 0.149 0.000 1.099 157 V CA -0.520 61.882 62.300 0.170 0.000 0.989 157 V CB 1.605 33.590 31.823 0.270 0.000 1.040 157 V HN 0.900 nan 8.190 nan 0.000 0.434 158 T N 2.625 117.267 114.554 0.147 0.000 2.812 158 T HA 0.593 4.943 4.350 0.000 0.000 0.282 158 T C -0.421 174.324 174.700 0.074 0.000 0.990 158 T CA -0.491 61.682 62.100 0.123 0.000 0.960 158 T CB 1.185 70.157 68.868 0.172 0.000 0.948 158 T HN 0.772 nan 8.240 nan 0.000 0.438 159 R N 2.553 123.082 120.500 0.049 0.000 2.335 159 R HA 0.624 4.964 4.340 0.000 0.000 0.302 159 R C -0.803 175.509 176.300 0.021 0.000 1.147 159 R CA -0.628 55.471 56.100 -0.001 0.000 1.111 159 R CB 0.938 31.209 30.300 -0.050 0.000 1.122 159 R HN 0.521 nan 8.270 nan 0.000 0.557 160 V N -1.486 118.442 119.914 0.023 0.000 3.120 160 V HA 0.435 4.555 4.120 0.000 0.000 0.303 160 V C -0.093 176.016 176.094 0.025 0.000 1.238 160 V CA -1.155 61.165 62.300 0.034 0.000 1.008 160 V CB 1.886 33.740 31.823 0.051 0.000 1.064 160 V HN 0.165 nan 8.190 nan 0.000 0.434 161 V N 3.161 123.094 119.914 0.031 0.000 2.673 161 V HA 0.510 4.630 4.120 0.000 0.000 0.303 161 V C 1.766 177.876 176.094 0.027 0.000 1.046 161 V CA 1.908 64.227 62.300 0.030 0.000 1.126 161 V CB 0.275 32.118 31.823 0.035 0.000 0.934 161 V HN 2.145 nan 8.190 nan 0.000 0.487 162 G N 3.140 111.952 108.800 0.019 0.000 2.225 162 G HA2 -0.028 3.932 3.960 0.000 0.000 0.254 162 G HA3 -0.028 3.932 3.960 0.000 0.000 0.254 162 G C 1.047 175.921 174.900 -0.043 0.000 0.988 162 G CA 0.364 45.463 45.100 -0.002 0.000 0.625 162 G HN 2.211 nan 8.290 nan 0.000 0.527 163 G N -0.032 108.751 108.800 -0.027 0.000 2.574 163 G HA2 -0.246 3.714 3.960 0.000 0.000 0.282 163 G HA3 -0.246 3.714 3.960 0.000 0.000 0.282 163 G C 1.141 175.980 174.900 -0.103 0.000 1.257 163 G CA 1.102 46.177 45.100 -0.041 0.000 0.956 163 G HN 1.090 nan 8.290 nan 0.000 0.560 164 M N 1.417 120.920 119.600 -0.162 0.000 2.549 164 M HA -0.024 4.456 4.480 0.000 0.000 0.260 164 M C 2.685 178.626 176.300 -0.599 0.000 1.076 164 M CA 1.802 56.864 55.300 -0.397 0.000 1.090 164 M CB -0.299 32.171 32.600 -0.216 0.000 1.418 164 M HN 0.755 nan 8.290 nan 0.000 0.486 165 S N -0.437 114.969 115.700 -0.491 0.000 2.603 165 S HA -0.057 4.413 4.470 0.000 0.000 0.229 165 S C 1.634 176.104 174.600 -0.217 0.000 0.972 165 S CA 1.106 58.912 58.200 -0.656 0.000 0.935 165 S CB -0.927 61.895 63.200 -0.629 0.000 0.769 165 S HN 0.572 nan 8.310 nan 0.000 0.536 166 T N -0.744 113.682 114.554 -0.213 0.000 3.113 166 T HA 0.051 4.401 4.350 0.000 0.000 0.256 166 T C 1.314 175.862 174.700 -0.253 0.000 1.131 166 T CA 0.798 62.811 62.100 -0.145 0.000 1.074 166 T CB -0.655 68.218 68.868 0.007 0.000 0.944 166 T HN 0.904 nan 8.240 nan 0.000 0.516 167 H N -1.907 117.086 119.070 -0.128 0.000 3.540 167 H HA 0.203 4.759 4.556 0.000 0.000 0.259 167 H C 0.435 175.953 175.328 0.316 0.000 1.197 167 H CA -1.048 55.059 56.048 0.099 0.000 1.136 167 H CB -0.454 29.389 29.762 0.135 0.000 1.605 167 H HN 0.473 nan 8.280 nan 0.000 0.657 168 W N 2.669 123.888 121.300 -0.136 0.000 2.034 168 W HA 0.299 4.959 4.660 0.000 0.000 0.357 168 W C 0.127 176.760 176.519 0.190 0.000 1.326 168 W CA -0.099 57.303 57.345 0.094 0.000 1.318 168 W CB -0.273 29.175 29.460 -0.020 0.000 1.193 168 W HN -0.188 nan 8.180 nan 0.000 0.620 169 T N 0.730 115.299 114.554 0.025 0.000 3.055 169 T HA -0.030 4.320 4.350 0.000 0.000 0.265 169 T C 1.038 175.354 174.700 -0.640 0.000 1.111 169 T CA 1.323 63.265 62.100 -0.264 0.000 1.118 169 T CB -0.512 68.358 68.868 0.003 0.000 0.909 169 T HN 0.664 nan 8.240 nan 0.000 0.501 170 C N 0.791 119.356 119.300 -1.225 0.000 4.761 170 C HA -0.089 4.371 4.460 0.000 0.000 0.250 170 C C 1.056 175.571 174.990 -0.793 0.000 1.232 170 C CA -0.758 57.259 59.018 -1.668 0.000 1.596 170 C CB -2.597 24.657 27.740 -0.810 0.000 1.604 170 C HN 0.776 nan 8.230 nan 0.000 0.685 171 A N 1.073 123.640 122.820 -0.421 0.000 2.354 171 A HA 0.589 4.910 4.320 0.000 0.000 0.281 171 A C 0.720 178.226 177.584 -0.130 0.000 1.174 171 A CA 1.038 52.971 52.037 -0.174 0.000 0.828 171 A CB 0.212 19.179 19.000 -0.054 0.000 1.099 171 A HN 1.329 nan 8.150 nan 0.000 0.516 172 T N 1.584 116.075 114.554 -0.105 0.000 3.410 172 T HA 0.527 4.877 4.350 0.000 0.000 0.328 172 T C -2.789 171.858 174.700 -0.088 0.000 1.567 172 T CA -1.519 60.549 62.100 -0.054 0.000 1.626 172 T CB 0.586 69.460 68.868 0.010 0.000 0.939 172 T HN 0.439 nan 8.240 nan 0.000 0.656 173 P HA 0.405 nan 4.420 nan 0.000 0.281 173 P C -0.142 176.998 177.300 -0.266 0.000 1.249 173 P CA -0.674 62.319 63.100 -0.179 0.000 0.810 173 P CB 1.153 32.724 31.700 -0.215 0.000 1.008 174 R N 0.800 121.062 120.500 -0.397 0.000 2.615 174 R HA 0.400 4.740 4.340 0.000 0.000 0.270 174 R C 0.057 176.206 176.300 -0.252 0.000 1.081 174 R CA -0.373 55.276 56.100 -0.750 0.000 1.154 174 R CB 0.174 29.894 30.300 -0.967 0.000 1.063 174 R HN 0.375 nan 8.270 nan 0.000 0.519 175 F N 1.641 121.346 119.950 -0.409 0.000 2.384 175 F HA 0.083 4.611 4.527 0.000 0.000 0.338 175 F C 0.936 176.546 175.800 -0.316 0.000 1.103 175 F CA -1.624 56.171 58.000 -0.341 0.000 1.157 175 F CB 0.494 39.288 39.000 -0.345 0.000 1.167 175 F HN 0.552 nan 8.300 nan 0.000 0.529 176 D N 2.077 122.406 120.400 -0.118 0.000 2.433 176 D HA 0.162 4.802 4.640 0.000 0.000 0.255 176 D C 1.011 177.223 176.300 -0.146 0.000 1.226 176 D CA -0.436 53.492 54.000 -0.121 0.000 1.015 176 D CB 0.575 41.316 40.800 -0.098 0.000 1.091 176 D HN 0.458 nan 8.370 nan 0.000 0.527 177 R N -0.426 120.013 120.500 -0.102 0.000 2.091 177 R HA -0.163 4.177 4.340 0.000 0.000 0.238 177 R C 2.064 178.306 176.300 -0.096 0.000 1.136 177 R CA 1.868 57.915 56.100 -0.088 0.000 0.959 177 R CB -0.358 29.925 30.300 -0.029 0.000 0.856 177 R HN 0.742 nan 8.270 nan 0.000 0.437 178 E N 0.722 120.861 120.200 -0.102 0.000 2.268 178 E HA -0.223 4.127 4.350 0.000 0.000 0.195 178 E C 1.287 177.776 176.600 -0.184 0.000 0.995 178 E CA 1.080 57.425 56.400 -0.091 0.000 0.836 178 E CB -0.007 29.684 29.700 -0.015 0.000 0.763 178 E HN 0.453 nan 8.360 nan 0.000 0.491 179 Q N 0.117 119.712 119.800 -0.341 0.000 2.356 179 Q HA 0.175 4.515 4.340 0.000 0.000 0.205 179 Q C 0.318 176.180 176.000 -0.230 0.000 0.901 179 Q CA -0.190 55.333 55.803 -0.468 0.000 0.938 179 Q CB 0.648 28.802 28.738 -0.974 0.000 1.081 179 Q HN 0.043 nan 8.270 nan 0.000 0.517 180 R N 2.005 122.431 120.500 -0.124 0.000 2.460 180 R HA 0.305 4.645 4.340 0.000 0.000 0.303 180 R C -2.546 173.728 176.300 -0.044 0.000 0.968 180 R CA -2.123 53.914 56.100 -0.105 0.000 0.889 180 R CB 1.008 31.078 30.300 -0.383 0.000 1.123 180 R HN -0.121 nan 8.270 nan 0.000 0.455 181 P HA 0.023 nan 4.420 nan 0.000 0.272 181 P C -0.571 176.898 177.300 0.282 0.000 1.223 181 P CA -0.041 63.148 63.100 0.148 0.000 0.784 181 P CB 0.633 32.444 31.700 0.184 0.000 0.923 182 L N 2.683 124.033 121.223 0.212 0.000 2.380 182 L HA 0.169 4.509 4.340 0.000 0.000 0.273 182 L C 1.692 178.726 176.870 0.274 0.000 1.138 182 L CA -0.218 54.818 54.840 0.327 0.000 0.832 182 L CB 0.378 42.675 42.059 0.397 0.000 1.124 182 L HN 0.373 nan 8.230 nan 0.000 0.454 183 L N 3.451 124.870 121.223 0.327 0.000 2.425 183 L HA 0.187 4.527 4.340 0.000 0.000 0.215 183 L C -0.124 176.915 176.870 0.281 0.000 1.065 183 L CA 0.286 55.204 54.840 0.129 0.000 0.842 183 L CB 0.689 42.607 42.059 -0.235 0.000 1.033 183 L HN 0.322 nan 8.230 nan 0.000 0.474 184 V N 1.651 121.728 119.914 0.273 0.000 2.444 184 V HA 0.210 4.330 4.120 0.000 0.000 0.294 184 V C -0.227 175.956 176.094 0.150 0.000 1.022 184 V CA -1.048 61.355 62.300 0.172 0.000 0.850 184 V CB 1.523 33.400 31.823 0.090 0.000 0.992 184 V HN 0.182 nan 8.190 nan 0.000 0.426 185 K N 2.677 123.048 120.400 -0.049 0.000 2.237 185 K HA 0.305 4.625 4.320 0.000 0.000 0.270 185 K C -0.296 176.270 176.600 -0.057 0.000 1.015 185 K CA -0.452 55.758 56.287 -0.130 0.000 0.949 185 K CB 0.539 32.750 32.500 -0.482 0.000 0.976 185 K HN 0.678 nan 8.250 nan 0.000 0.472 186 D N 1.244 121.634 120.400 -0.017 0.000 2.686 186 D HA -0.177 4.463 4.640 0.000 0.000 0.235 186 D C -0.735 175.570 176.300 0.008 0.000 1.160 186 D CA 1.327 55.325 54.000 -0.004 0.000 0.645 186 D CB -0.721 40.064 40.800 -0.024 0.000 1.039 186 D HN 0.771 nan 8.370 nan 0.000 0.423 187 D N -1.575 118.843 120.400 0.030 0.000 2.926 187 D HA 0.240 4.880 4.640 0.000 0.000 0.234 187 D C 0.955 177.289 176.300 0.058 0.000 1.434 187 D CA 0.231 54.252 54.000 0.035 0.000 0.951 187 D CB 0.005 40.819 40.800 0.024 0.000 1.500 187 D HN 0.046 nan 8.370 nan 0.000 0.558 188 A N 1.569 124.425 122.820 0.060 0.000 1.948 188 A HA -0.210 4.110 4.320 0.000 0.000 0.220 188 A C 1.697 179.328 177.584 0.078 0.000 1.177 188 A CA 1.740 53.822 52.037 0.075 0.000 0.636 188 A CB -0.036 19.000 19.000 0.060 0.000 0.815 188 A HN 0.406 nan 8.150 nan 0.000 0.449 189 D N -0.370 120.066 120.400 0.060 0.000 2.117 189 D HA 0.034 4.674 4.640 0.000 0.000 0.198 189 D C 2.258 178.595 176.300 0.062 0.000 0.982 189 D CA 1.458 55.491 54.000 0.056 0.000 0.828 189 D CB -0.357 40.467 40.800 0.040 0.000 0.967 189 D HN 0.412 nan 8.370 nan 0.000 0.464 190 A N 0.516 123.370 122.820 0.056 0.000 1.898 190 A HA -0.187 4.133 4.320 0.000 0.000 0.216 190 A C 1.945 179.572 177.584 0.072 0.000 1.181 190 A CA 1.917 53.983 52.037 0.050 0.000 0.620 190 A CB -0.644 18.378 19.000 0.036 0.000 0.819 190 A HN 0.183 nan 8.150 nan 0.000 0.442 191 D N -0.146 120.319 120.400 0.109 0.000 2.104 191 D HA -0.173 4.467 4.640 0.000 0.000 0.194 191 D C 1.319 177.777 176.300 0.263 0.000 0.994 191 D CA 1.669 55.780 54.000 0.185 0.000 0.830 191 D CB -0.154 40.782 40.800 0.227 0.000 0.959 191 D HN 0.341 nan 8.370 nan 0.000 0.452 192 D N -0.380 120.142 120.400 0.204 0.000 2.104 192 D HA -0.138 4.502 4.640 0.000 0.000 0.194 192 D C 1.966 178.374 176.300 0.180 0.000 0.994 192 D CA 1.609 55.730 54.000 0.200 0.000 0.830 192 D CB -0.596 40.278 40.800 0.123 0.000 0.959 192 D HN 0.327 nan 8.370 nan 0.000 0.452 193 A N 0.449 123.336 122.820 0.113 0.000 1.930 193 A HA -0.177 4.143 4.320 0.000 0.000 0.217 193 A C 2.115 179.729 177.584 0.050 0.000 1.175 193 A CA 1.860 53.941 52.037 0.074 0.000 0.627 193 A CB -0.478 18.548 19.000 0.044 0.000 0.815 193 A HN 0.202 nan 8.150 nan 0.000 0.443 194 E N -0.923 119.290 120.200 0.022 0.000 2.072 194 E HA -0.184 4.166 4.350 0.000 0.000 0.191 194 E C 1.656 178.172 176.600 -0.139 0.000 0.985 194 E CA 1.402 57.746 56.400 -0.093 0.000 0.801 194 E CB -0.443 29.158 29.700 -0.165 0.000 0.750 194 E HN 0.722 nan 8.360 nan 0.000 0.452 195 W N 0.718 121.983 121.300 -0.059 0.000 2.363 195 W HA -0.082 4.578 4.660 0.000 0.000 0.296 195 W C 2.090 178.598 176.519 -0.018 0.000 1.212 195 W CA 1.178 58.450 57.345 -0.121 0.000 1.260 195 W CB -0.307 29.125 29.460 -0.047 0.000 1.131 195 W HN 0.242 nan 8.180 nan 0.000 0.530 196 D N -0.001 120.570 120.400 0.284 0.000 2.117 196 D HA -0.212 4.428 4.640 0.000 0.000 0.197 196 D C 2.155 178.524 176.300 0.116 0.000 0.987 196 D CA 1.438 55.568 54.000 0.216 0.000 0.829 196 D CB -0.172 40.713 40.800 0.143 0.000 0.961 196 D HN -0.053 nan 8.370 nan 0.000 0.460 197 R N -0.421 120.101 120.500 0.037 0.000 2.081 197 R HA -0.087 4.253 4.340 0.000 0.000 0.235 197 R C 2.388 178.645 176.300 -0.073 0.000 1.131 197 R CA 1.120 57.203 56.100 -0.027 0.000 0.960 197 R CB -0.230 30.034 30.300 -0.060 0.000 0.856 197 R HN 0.271 nan 8.270 nan 0.000 0.436 198 L N -0.858 120.289 121.223 -0.126 0.000 2.044 198 L HA -0.149 4.191 4.340 0.000 0.000 0.205 198 L C 2.292 179.089 176.870 -0.122 0.000 1.075 198 L CA 1.007 55.717 54.840 -0.217 0.000 0.747 198 L CB -0.615 41.203 42.059 -0.402 0.000 0.903 198 L HN 0.174 nan 8.230 nan 0.000 0.435 199 Y N 0.465 120.769 120.300 0.007 0.000 2.207 199 Y HA -0.258 4.293 4.550 0.000 0.000 0.287 199 Y C 2.870 178.745 175.900 -0.041 0.000 1.156 199 Y CA 1.576 59.683 58.100 0.011 0.000 1.182 199 Y CB -1.132 37.364 38.460 0.059 0.000 0.979 199 Y HN 0.142 nan 8.280 nan 0.000 0.521 200 T N -0.528 114.093 114.554 0.111 0.000 2.821 200 T HA -0.177 4.173 4.350 0.000 0.000 0.267 200 T C 1.993 176.653 174.700 -0.067 0.000 1.046 200 T CA 1.520 63.637 62.100 0.027 0.000 1.139 200 T CB -0.123 68.753 68.868 0.014 0.000 0.871 200 T HN 0.235 nan 8.240 nan 0.000 0.454 201 K N 0.904 121.208 120.400 -0.160 0.000 2.057 201 K HA 0.014 4.334 4.320 0.000 0.000 0.206 201 K C 2.475 178.743 176.600 -0.553 0.000 1.050 201 K CA 1.135 57.196 56.287 -0.377 0.000 0.935 201 K CB -0.267 31.974 32.500 -0.431 0.000 0.715 201 K HN 0.259 nan 8.250 nan 0.000 0.439 202 A N 1.170 123.792 122.820 -0.331 0.000 1.933 202 A HA -0.181 4.139 4.320 0.000 0.000 0.218 202 A C 1.785 179.373 177.584 0.008 0.000 1.175 202 A CA 1.651 53.565 52.037 -0.205 0.000 0.628 202 A CB -0.415 18.575 19.000 -0.016 0.000 0.814 202 A HN 0.456 nan 8.150 nan 0.000 0.444 203 E N -0.643 119.593 120.200 0.060 0.000 2.106 203 E HA -0.124 4.226 4.350 0.000 0.000 0.192 203 E C 2.220 178.890 176.600 0.117 0.000 0.984 203 E CA 1.071 57.551 56.400 0.133 0.000 0.806 203 E CB -0.149 29.604 29.700 0.089 0.000 0.750 203 E HN 0.584 nan 8.360 nan 0.000 0.458 204 S N -0.384 115.331 115.700 0.025 0.000 2.382 204 S HA -0.157 4.313 4.470 0.000 0.000 0.228 204 S C 1.753 176.473 174.600 0.200 0.000 1.027 204 S CA 0.909 59.149 58.200 0.066 0.000 0.991 204 S CB -0.158 63.041 63.200 -0.002 0.000 0.823 204 S HN 0.270 nan 8.310 nan 0.000 0.469 205 Y N 0.040 120.348 120.300 0.012 0.000 2.200 205 Y HA 0.112 4.662 4.550 0.000 0.000 0.290 205 Y C 1.939 177.860 175.900 0.034 0.000 1.137 205 Y CA 0.218 58.290 58.100 -0.046 0.000 1.163 205 Y CB -0.964 37.381 38.460 -0.191 0.000 0.988 205 Y HN 0.328 nan 8.280 nan 0.000 0.518 206 F N 0.226 120.330 119.950 0.255 0.000 2.789 206 F HA 0.050 4.577 4.527 0.000 0.000 0.300 206 F C 0.787 176.695 175.800 0.180 0.000 1.132 206 F CA 0.177 58.318 58.000 0.235 0.000 1.404 206 F CB -0.238 38.924 39.000 0.270 0.000 1.114 206 F HN -0.021 nan 8.300 nan 0.000 0.584 207 Q N 0.460 120.443 119.800 0.305 0.000 2.478 207 Q HA -0.188 4.152 4.340 0.000 0.000 0.286 207 Q C 0.076 176.161 176.000 0.141 0.000 1.299 207 Q CA 0.731 56.640 55.803 0.177 0.000 0.826 207 Q CB -2.665 26.154 28.738 0.136 0.000 1.199 207 Q HN 0.213 nan 8.270 nan 0.000 0.451 208 T N 0.019 114.672 114.554 0.165 0.000 2.928 208 T HA 0.420 4.770 4.350 0.000 0.000 0.305 208 T C 0.785 175.514 174.700 0.048 0.000 1.035 208 T CA 0.659 62.819 62.100 0.101 0.000 1.145 208 T CB 1.193 70.131 68.868 0.116 0.000 0.963 208 T HN 0.490 nan 8.240 nan 0.000 0.545 209 G N 0.733 109.545 108.800 0.021 0.000 2.695 209 G HA2 0.557 4.517 3.960 0.000 0.000 0.290 209 G HA3 0.557 4.517 3.960 0.000 0.000 0.290 209 G C -0.001 174.905 174.900 0.010 0.000 1.410 209 G CA -0.639 44.464 45.100 0.005 0.000 0.844 209 G HN 0.617 nan 8.290 nan 0.000 0.478 210 T N -2.313 112.247 114.554 0.011 0.000 3.339 210 T HA 0.278 4.628 4.350 0.000 0.000 0.292 210 T C 0.085 174.799 174.700 0.024 0.000 1.012 210 T CA 0.414 62.531 62.100 0.029 0.000 0.937 210 T CB 0.382 69.272 68.868 0.037 0.000 1.164 210 T HN 0.507 nan 8.240 nan 0.000 0.509 211 D N 0.328 120.722 120.400 -0.011 0.000 2.500 211 D HA 0.037 4.677 4.640 0.000 0.000 0.218 211 D C 1.364 177.597 176.300 -0.112 0.000 1.140 211 D CA -0.018 53.954 54.000 -0.047 0.000 0.830 211 D CB -0.092 40.674 40.800 -0.057 0.000 1.055 211 D HN 0.272 nan 8.370 nan 0.000 0.512 212 Q N -0.374 119.357 119.800 -0.115 0.000 2.369 212 Q HA 0.139 4.479 4.340 0.000 0.000 0.206 212 Q C 0.245 175.886 176.000 -0.600 0.000 0.963 212 Q CA 0.869 56.474 55.803 -0.329 0.000 0.894 212 Q CB -0.236 28.281 28.738 -0.370 0.000 0.965 212 Q HN 0.272 nan 8.270 nan 0.000 0.475 213 F N -0.166 119.612 119.950 -0.286 0.000 2.764 213 F HA 0.231 4.758 4.527 0.000 0.000 0.310 213 F C 1.213 176.782 175.800 -0.384 0.000 1.124 213 F CA -0.572 57.213 58.000 -0.359 0.000 1.252 213 F CB 0.384 39.096 39.000 -0.479 0.000 1.010 213 F HN -0.006 nan 8.300 nan 0.000 0.518 214 K N 0.252 120.544 120.400 -0.180 0.000 2.283 214 K HA -0.083 4.237 4.320 0.000 0.000 0.202 214 K C 0.707 177.202 176.600 -0.176 0.000 1.048 214 K CA 1.625 57.851 56.287 -0.102 0.000 0.948 214 K CB -0.114 32.326 32.500 -0.099 0.000 0.742 214 K HN 0.315 nan 8.250 nan 0.000 0.458 215 E N 1.593 121.581 120.200 -0.353 0.000 2.499 215 E HA 0.057 4.407 4.350 0.000 0.000 0.199 215 E C -0.735 175.701 176.600 -0.273 0.000 1.016 215 E CA -0.361 55.611 56.400 -0.713 0.000 0.933 215 E CB 1.000 30.102 29.700 -0.997 0.000 1.050 215 E HN 0.227 nan 8.360 nan 0.000 0.462 216 S N 0.566 116.247 115.700 -0.033 0.000 2.531 216 S HA 0.129 4.599 4.470 0.000 0.000 0.279 216 S C 1.178 175.852 174.600 0.123 0.000 1.305 216 S CA -0.353 57.894 58.200 0.078 0.000 1.058 216 S CB 0.454 63.763 63.200 0.181 0.000 0.899 216 S HN 0.221 nan 8.310 nan 0.000 0.493 217 I N 4.894 125.416 120.570 -0.080 0.000 2.252 217 I HA -0.120 4.050 4.170 0.000 0.000 0.245 217 I C 2.700 178.633 176.117 -0.306 0.000 1.102 217 I CA 1.030 62.034 61.300 -0.494 0.000 1.385 217 I CB -0.182 37.261 38.000 -0.928 0.000 1.064 217 I HN 0.690 nan 8.210 nan 0.000 0.414 218 R N -0.505 119.910 120.500 -0.141 0.000 2.081 218 R HA -0.223 4.117 4.340 0.000 0.000 0.235 218 R C 2.355 178.677 176.300 0.037 0.000 1.131 218 R CA 1.663 57.730 56.100 -0.055 0.000 0.960 218 R CB -0.649 29.635 30.300 -0.027 0.000 0.856 218 R HN 0.409 nan 8.270 nan 0.000 0.436 219 H N 1.199 120.276 119.070 0.012 0.000 2.290 219 H HA -0.078 4.478 4.556 0.000 0.000 0.298 219 H C 1.770 177.155 175.328 0.095 0.000 1.087 219 H CA 1.988 58.065 56.048 0.049 0.000 1.291 219 H CB -0.097 29.724 29.762 0.099 0.000 1.369 219 H HN 0.123 nan 8.280 nan 0.000 0.492 220 N N -0.006 118.794 118.700 0.168 0.000 2.270 220 N HA -0.120 4.620 4.740 0.000 0.000 0.181 220 N C 2.037 177.691 175.510 0.240 0.000 1.016 220 N CA 0.966 54.159 53.050 0.239 0.000 0.870 220 N CB -0.211 38.617 38.487 0.567 0.000 0.979 220 N HN 0.313 nan 8.380 nan 0.000 0.431 221 L N 1.244 122.605 121.223 0.230 0.000 2.012 221 L HA -0.117 4.223 4.340 0.000 0.000 0.210 221 L C 2.117 179.040 176.870 0.088 0.000 1.073 221 L CA 1.356 56.337 54.840 0.234 0.000 0.748 221 L CB -0.515 41.631 42.059 0.145 0.000 0.891 221 L HN -0.127 nan 8.230 nan 0.000 0.431 222 V N -0.869 119.045 119.914 0.001 0.000 2.283 222 V HA -0.236 3.884 4.120 0.000 0.000 0.243 222 V C 2.426 178.442 176.094 -0.131 0.000 1.039 222 V CA 1.513 63.779 62.300 -0.056 0.000 1.016 222 V CB -0.636 31.126 31.823 -0.101 0.000 0.650 222 V HN 0.495 nan 8.190 nan 0.000 0.449 223 L N 1.238 122.342 121.223 -0.198 0.000 1.997 223 L HA -0.248 4.092 4.340 0.000 0.000 0.216 223 L C 2.217 179.014 176.870 -0.121 0.000 1.074 223 L CA 2.278 56.996 54.840 -0.204 0.000 0.763 223 L CB -1.060 40.849 42.059 -0.251 0.000 0.890 223 L HN 0.350 nan 8.230 nan 0.000 0.434 224 N N -0.300 118.384 118.700 -0.026 0.000 2.166 224 N HA -0.205 4.535 4.740 0.000 0.000 0.186 224 N C 1.836 177.330 175.510 -0.027 0.000 1.019 224 N CA 1.405 54.459 53.050 0.007 0.000 0.856 224 N CB -0.354 38.170 38.487 0.062 0.000 0.993 224 N HN 0.332 nan 8.380 nan 0.000 0.426 225 K N 1.412 121.794 120.400 -0.031 0.000 2.026 225 K HA 0.056 4.376 4.320 0.000 0.000 0.208 225 K C 1.941 178.492 176.600 -0.081 0.000 1.048 225 K CA 0.943 57.210 56.287 -0.033 0.000 0.929 225 K CB -0.464 32.035 32.500 -0.002 0.000 0.713 225 K HN 0.120 nan 8.250 nan 0.000 0.439 226 L N 0.109 121.208 121.223 -0.207 0.000 2.093 226 L HA -0.135 4.205 4.340 0.000 0.000 0.208 226 L C 2.248 178.929 176.870 -0.315 0.000 1.085 226 L CA 1.540 56.148 54.840 -0.386 0.000 0.755 226 L CB -0.753 40.665 42.059 -1.069 0.000 0.904 226 L HN 0.251 nan 8.230 nan 0.000 0.435 227 T N -0.729 113.680 114.554 -0.242 0.000 2.684 227 T HA -0.261 4.089 4.350 0.000 0.000 0.267 227 T C 1.794 176.549 174.700 0.091 0.000 1.036 227 T CA 1.711 63.841 62.100 0.051 0.000 1.148 227 T CB -0.127 68.782 68.868 0.070 0.000 0.863 227 T HN 0.391 nan 8.240 nan 0.000 0.436 228 E N 0.564 120.779 120.200 0.026 0.000 2.031 228 E HA -0.187 4.163 4.350 0.000 0.000 0.193 228 E C 2.224 178.830 176.600 0.011 0.000 0.994 228 E CA 1.004 57.415 56.400 0.018 0.000 0.800 228 E CB 0.023 29.717 29.700 -0.010 0.000 0.752 228 E HN 0.342 nan 8.360 nan 0.000 0.447 229 E N -0.245 119.947 120.200 -0.014 0.000 2.118 229 E HA -0.182 4.168 4.350 0.000 0.000 0.195 229 E C 1.063 177.537 176.600 -0.210 0.000 0.992 229 E CA 1.110 57.436 56.400 -0.123 0.000 0.804 229 E CB -0.140 29.459 29.700 -0.170 0.000 0.741 229 E HN 0.468 nan 8.360 nan 0.000 0.458 230 Y N 0.439 120.784 120.300 0.076 0.000 2.708 230 Y HA 0.182 4.732 4.550 0.000 0.000 0.287 230 Y C 0.427 176.398 175.900 0.118 0.000 1.145 230 Y CA -0.311 57.871 58.100 0.136 0.000 1.249 230 Y CB 0.342 38.983 38.460 0.302 0.000 1.152 230 Y HN -0.343 nan 8.280 nan 0.000 0.532 231 K N 0.687 121.186 120.400 0.165 0.000 2.436 231 K HA 0.131 4.451 4.320 0.000 0.000 0.282 231 K C 1.091 177.757 176.600 0.111 0.000 1.044 231 K CA 1.110 57.476 56.287 0.132 0.000 1.028 231 K CB 0.305 32.850 32.500 0.074 0.000 0.919 231 K HN 0.666 nan 8.250 nan 0.000 0.474 232 G N 3.082 111.950 108.800 0.113 0.000 2.179 232 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 232 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 232 G C 0.694 175.651 174.900 0.096 0.000 0.977 232 G CA 0.608 45.759 45.100 0.086 0.000 0.641 232 G HN 0.684 nan 8.290 nan 0.000 0.533 233 Q N -1.073 118.811 119.800 0.141 0.000 2.548 233 Q HA 0.322 4.662 4.340 0.000 0.000 0.230 233 Q C 1.280 177.358 176.000 0.130 0.000 0.899 233 Q CA 0.384 56.277 55.803 0.149 0.000 0.936 233 Q CB 0.694 29.552 28.738 0.200 0.000 1.114 233 Q HN 0.516 nan 8.270 nan 0.000 0.606 234 R N 0.412 120.996 120.500 0.140 0.000 2.771 234 R HA 0.407 4.747 4.340 0.000 0.000 0.274 234 R C -1.541 174.736 176.300 -0.039 0.000 0.987 234 R CA -0.785 55.284 56.100 -0.051 0.000 0.908 234 R CB 1.599 31.645 30.300 -0.423 0.000 1.213 234 R HN -0.034 nan 8.270 nan 0.000 0.468 235 D N 1.128 121.430 120.400 -0.164 0.000 2.163 235 D HA 0.423 5.063 4.640 0.000 0.000 0.248 235 D C -0.777 175.335 176.300 -0.314 0.000 1.035 235 D CA 0.043 53.997 54.000 -0.077 0.000 0.872 235 D CB 1.234 42.012 40.800 -0.036 0.000 1.183 235 D HN 0.144 nan 8.370 nan 0.000 0.445 236 F N 0.537 120.484 119.950 -0.004 0.000 2.546 236 F HA 0.399 4.926 4.527 0.000 0.000 0.320 236 F C 0.535 176.340 175.800 0.009 0.000 1.076 236 F CA -0.657 57.332 58.000 -0.018 0.000 0.928 236 F CB 1.882 40.864 39.000 -0.030 0.000 1.189 236 F HN 0.209 nan 8.300 nan 0.000 0.465 237 Q N 0.049 119.962 119.800 0.188 0.000 2.737 237 Q HA 0.355 4.695 4.340 0.000 0.000 0.307 237 Q C -1.591 174.513 176.000 0.173 0.000 0.905 237 Q CA -1.290 54.604 55.803 0.152 0.000 0.753 237 Q CB 1.828 30.622 28.738 0.093 0.000 1.463 237 Q HN 0.623 nan 8.270 nan 0.000 0.455 238 Q N 0.729 120.653 119.800 0.207 0.000 2.373 238 Q HA 0.259 4.599 4.340 0.000 0.000 0.255 238 Q C -0.577 175.490 176.000 0.111 0.000 0.980 238 Q CA -0.258 55.682 55.803 0.228 0.000 0.882 238 Q CB 0.585 29.427 28.738 0.172 0.000 1.249 238 Q HN 0.584 nan 8.270 nan 0.000 0.438 239 I N 5.932 126.547 120.570 0.074 0.000 2.741 239 I HA -0.028 4.142 4.170 0.000 0.000 0.288 239 I C -1.977 174.158 176.117 0.029 0.000 1.192 239 I CA -1.461 59.859 61.300 0.034 0.000 1.426 239 I CB 0.294 38.284 38.000 -0.016 0.000 1.367 239 I HN 0.449 nan 8.210 nan 0.000 0.563 240 P HA 0.201 nan 4.420 nan 0.000 0.271 240 P C -0.931 176.363 177.300 -0.010 0.000 1.233 240 P CA 0.195 63.297 63.100 0.004 0.000 0.764 240 P CB 0.379 32.069 31.700 -0.018 0.000 0.825 241 L N 2.418 123.645 121.223 0.007 0.000 2.365 241 L HA 0.646 4.986 4.340 0.000 0.000 0.273 241 L C 0.383 177.244 176.870 -0.016 0.000 1.000 241 L CA -1.197 53.646 54.840 0.004 0.000 0.819 241 L CB 2.090 44.224 42.059 0.124 0.000 1.284 241 L HN 0.233 nan 8.230 nan 0.000 0.418 242 A N 3.056 125.828 122.820 -0.080 0.000 2.666 242 A HA 0.764 5.084 4.320 0.000 0.000 0.312 242 A C 0.024 177.617 177.584 0.015 0.000 1.471 242 A CA 0.089 52.117 52.037 -0.014 0.000 1.134 242 A CB -0.313 18.626 19.000 -0.102 0.000 1.129 242 A HN 0.817 nan 8.150 nan 0.000 0.539 243 A N 1.887 124.680 122.820 -0.044 0.000 2.590 243 A HA 0.721 5.041 4.320 0.000 0.000 0.294 243 A C -0.533 176.915 177.584 -0.227 0.000 1.046 243 A CA -0.459 51.437 52.037 -0.234 0.000 0.684 243 A CB 0.673 19.337 19.000 -0.561 0.000 1.279 243 A HN 0.677 nan 8.150 nan 0.000 0.415 244 T N 1.363 115.751 114.554 -0.275 0.000 2.879 244 T HA 0.512 4.862 4.350 0.000 0.000 0.290 244 T C -0.114 174.418 174.700 -0.281 0.000 0.993 244 T CA -0.452 61.523 62.100 -0.209 0.000 0.975 244 T CB 1.291 70.097 68.868 -0.102 0.000 0.981 244 T HN 0.751 nan 8.240 nan 0.000 0.439 245 R N 2.314 122.641 120.500 -0.288 0.000 2.389 245 R HA 0.285 4.625 4.340 0.000 0.000 0.295 245 R C 0.671 176.882 176.300 -0.148 0.000 1.075 245 R CA -0.438 55.484 56.100 -0.297 0.000 1.005 245 R CB 0.405 30.491 30.300 -0.358 0.000 0.987 245 R HN 0.370 nan 8.270 nan 0.000 0.452 246 R N 1.146 121.616 120.500 -0.050 0.000 2.254 246 R HA 0.137 4.477 4.340 0.000 0.000 0.193 246 R C 0.134 176.429 176.300 -0.010 0.000 0.929 246 R CA 0.679 56.788 56.100 0.015 0.000 1.038 246 R CB 0.237 30.616 30.300 0.132 0.000 1.009 246 R HN 0.789 nan 8.270 nan 0.000 0.512 247 S N -1.787 113.907 115.700 -0.010 0.000 2.636 247 S HA 0.333 4.803 4.470 0.000 0.000 0.266 247 S C -2.668 171.899 174.600 -0.054 0.000 1.147 247 S CA -0.991 57.194 58.200 -0.025 0.000 0.815 247 S CB 1.850 65.055 63.200 0.008 0.000 1.119 247 S HN -0.245 nan 8.310 nan 0.000 0.470 248 P HA 0.034 nan 4.420 nan 0.000 0.223 248 P C 1.003 178.279 177.300 -0.041 0.000 1.144 248 P CA 1.758 64.817 63.100 -0.067 0.000 0.783 248 P CB -0.144 31.534 31.700 -0.037 0.000 0.771 249 T N -6.758 107.805 114.554 0.015 0.000 3.091 249 T HA 0.281 4.631 4.350 0.000 0.000 0.277 249 T C -0.198 174.570 174.700 0.114 0.000 0.996 249 T CA -0.334 61.798 62.100 0.052 0.000 0.897 249 T CB -0.526 68.389 68.868 0.078 0.000 1.109 249 T HN -0.120 nan 8.240 nan 0.000 0.534 250 F N 1.548 121.444 119.950 -0.090 0.000 2.557 250 F HA 0.662 5.190 4.527 0.000 0.000 0.316 250 F C -1.542 174.137 175.800 -0.201 0.000 1.141 250 F CA -1.081 56.861 58.000 -0.096 0.000 0.922 250 F CB 1.992 40.950 39.000 -0.070 0.000 1.194 250 F HN -0.129 nan 8.300 nan 0.000 0.443 251 V N 5.244 124.700 119.914 -0.764 0.000 2.448 251 V HA 0.263 4.384 4.120 0.000 0.000 0.295 251 V C -0.390 175.068 176.094 -1.061 0.000 1.025 251 V CA -0.844 60.953 62.300 -0.840 0.000 0.859 251 V CB 1.664 32.843 31.823 -1.073 0.000 0.988 251 V HN 0.727 nan 8.190 nan 0.000 0.431 252 E N 4.636 124.507 120.200 -0.549 0.000 1.932 252 E HA 0.135 4.485 4.350 0.000 0.000 0.275 252 E C -0.978 175.390 176.600 -0.386 0.000 1.159 252 E CA -0.539 55.705 56.400 -0.260 0.000 0.905 252 E CB 0.384 30.115 29.700 0.051 0.000 1.059 252 E HN 0.621 nan 8.360 nan 0.000 0.400 253 W N 2.890 124.058 121.300 -0.219 0.000 2.190 253 W HA 0.088 4.748 4.660 0.000 0.000 0.330 253 W C 0.700 177.225 176.519 0.009 0.000 1.299 253 W CA -0.445 56.758 57.345 -0.235 0.000 1.215 253 W CB 0.797 29.877 29.460 -0.634 0.000 1.147 253 W HN 0.322 nan 8.180 nan 0.000 0.563 254 S N 1.493 117.383 115.700 0.316 0.000 2.624 254 S HA 0.643 5.113 4.470 0.000 0.000 0.263 254 S C 0.117 175.139 174.600 0.702 0.000 1.287 254 S CA -0.536 57.926 58.200 0.436 0.000 0.990 254 S CB 1.187 64.656 63.200 0.448 0.000 0.950 254 S HN 0.518 nan 8.310 nan 0.000 0.561 255 S N -0.588 115.479 115.700 0.611 0.000 2.724 255 S HA 0.668 5.138 4.470 0.000 0.000 0.278 255 S C 0.786 175.590 174.600 0.340 0.000 1.190 255 S CA -0.331 58.178 58.200 0.514 0.000 0.860 255 S CB 0.450 63.868 63.200 0.363 0.000 1.206 255 S HN 0.740 nan 8.310 nan 0.000 0.507 256 A N 1.740 124.653 122.820 0.155 0.000 1.903 256 A HA -0.222 4.098 4.320 0.000 0.000 0.219 256 A C 2.020 179.649 177.584 0.075 0.000 1.191 256 A CA 2.312 54.394 52.037 0.075 0.000 0.638 256 A CB -1.643 17.370 19.000 0.022 0.000 0.823 256 A HN 0.876 nan 8.150 nan 0.000 0.451 257 N N -0.664 118.087 118.700 0.085 0.000 2.137 257 N HA -0.168 4.572 4.740 0.000 0.000 0.190 257 N C 1.570 177.102 175.510 0.036 0.000 1.017 257 N CA 2.120 55.192 53.050 0.037 0.000 0.859 257 N CB -0.273 38.251 38.487 0.060 0.000 1.002 257 N HN 0.482 nan 8.380 nan 0.000 0.428 258 T N 0.440 115.067 114.554 0.121 0.000 2.746 258 T HA -0.047 4.303 4.350 0.000 0.000 0.267 258 T C 2.054 176.788 174.700 0.057 0.000 1.039 258 T CA 1.048 63.224 62.100 0.127 0.000 1.142 258 T CB -0.165 68.857 68.868 0.256 0.000 0.866 258 T HN 0.056 nan 8.240 nan 0.000 0.444 259 V N -0.350 119.583 119.914 0.030 0.000 2.379 259 V HA 0.140 4.260 4.120 0.000 0.000 0.245 259 V C 0.463 176.510 176.094 -0.079 0.000 1.044 259 V CA 0.993 63.229 62.300 -0.108 0.000 1.036 259 V CB -0.327 31.385 31.823 -0.185 0.000 0.664 259 V HN 0.495 nan 8.190 nan 0.000 0.453 260 F N 0.783 120.601 119.950 -0.220 0.000 2.623 260 F HA 0.356 4.883 4.527 0.000 0.000 0.323 260 F C 0.202 175.872 175.800 -0.217 0.000 1.158 260 F CA -1.627 56.211 58.000 -0.271 0.000 1.030 260 F CB 1.277 40.062 39.000 -0.358 0.000 1.280 260 F HN 0.152 nan 8.300 nan 0.000 0.474 261 D N 4.859 124.775 120.400 -0.806 0.000 2.371 261 D HA -0.065 4.575 4.640 0.000 0.000 0.221 261 D C 1.254 177.247 176.300 -0.511 0.000 0.986 261 D CA 1.270 54.958 54.000 -0.520 0.000 0.899 261 D CB -0.009 40.557 40.800 -0.390 0.000 0.902 261 D HN 0.699 nan 8.370 nan 0.000 0.530 262 L N -2.111 118.602 121.223 -0.850 0.000 4.884 262 L HA -0.236 4.104 4.340 0.000 0.000 0.430 262 L C -0.249 176.535 176.870 -0.144 0.000 1.087 262 L CA 0.446 55.054 54.840 -0.388 0.000 1.033 262 L CB -1.362 40.663 42.059 -0.058 0.000 2.030 262 L HN 0.213 nan 8.230 nan 0.000 0.762 263 Q N 1.211 120.835 119.800 -0.293 0.000 2.311 263 Q HA 0.177 4.517 4.340 0.000 0.000 0.272 263 Q C 0.384 176.422 176.000 0.063 0.000 1.012 263 Q CA 0.063 55.800 55.803 -0.110 0.000 0.891 263 Q CB 0.487 29.132 28.738 -0.154 0.000 1.201 263 Q HN 0.140 nan 8.270 nan 0.000 0.391 264 N N 2.260 121.010 118.700 0.083 0.000 2.356 264 N HA -0.006 4.734 4.740 0.000 0.000 0.252 264 N C -0.237 175.325 175.510 0.088 0.000 1.241 264 N CA 0.585 53.690 53.050 0.093 0.000 0.861 264 N CB 0.496 38.948 38.487 -0.058 0.000 1.075 264 N HN 0.259 nan 8.380 nan 0.000 0.461 265 R N 1.620 122.200 120.500 0.133 0.000 2.807 265 R HA 0.511 4.851 4.340 0.000 0.000 0.276 265 R C -2.439 173.887 176.300 0.044 0.000 0.979 265 R CA -1.653 54.500 56.100 0.089 0.000 0.928 265 R CB 1.656 32.032 30.300 0.127 0.000 1.191 265 R HN 0.360 nan 8.270 nan 0.000 0.471 266 P HA 0.140 nan 4.420 nan 0.000 0.274 266 P C -1.328 176.008 177.300 0.061 0.000 1.231 266 P CA -0.361 62.788 63.100 0.082 0.000 0.790 266 P CB 0.648 32.447 31.700 0.164 0.000 0.951 267 N N -1.560 117.169 118.700 0.049 0.000 2.853 267 N HA 0.247 4.987 4.740 0.000 0.000 0.258 267 N C 0.461 175.985 175.510 0.023 0.000 1.444 267 N CA -0.788 52.277 53.050 0.026 0.000 0.837 267 N CB -0.567 37.922 38.487 0.002 0.000 1.489 267 N HN 0.056 nan 8.380 nan 0.000 0.529 268 T N -0.609 113.951 114.554 0.011 0.000 2.737 268 T HA -0.155 4.195 4.350 0.000 0.000 0.269 268 T C 0.220 174.923 174.700 0.006 0.000 1.040 268 T CA 2.218 64.323 62.100 0.009 0.000 1.142 268 T CB -0.603 68.266 68.868 0.001 0.000 0.861 268 T HN 0.651 nan 8.240 nan 0.000 0.456 269 D N 1.200 121.598 120.400 -0.004 0.000 2.277 269 D HA 0.295 4.935 4.640 0.000 0.000 0.208 269 D C 0.819 177.120 176.300 0.001 0.000 0.962 269 D CA 0.747 54.742 54.000 -0.009 0.000 0.865 269 D CB 0.124 40.907 40.800 -0.028 0.000 0.939 269 D HN 0.433 nan 8.370 nan 0.000 0.510 270 A N 0.751 123.579 122.820 0.013 0.000 3.266 270 A HA 0.297 4.617 4.320 0.000 0.000 0.310 270 A C -1.988 175.635 177.584 0.063 0.000 1.066 270 A CA -0.937 51.120 52.037 0.033 0.000 0.839 270 A CB 0.704 19.721 19.000 0.027 0.000 1.192 270 A HN -0.128 nan 8.150 nan 0.000 0.496 271 P HA -0.094 nan 4.420 nan 0.000 0.226 271 P C 0.415 177.834 177.300 0.198 0.000 1.153 271 P CA 1.130 64.293 63.100 0.105 0.000 0.777 271 P CB 0.456 32.197 31.700 0.067 0.000 0.794 272 E N -0.285 120.026 120.200 0.187 0.000 2.501 272 E HA 0.144 4.494 4.350 0.000 0.000 0.201 272 E C 0.245 176.960 176.600 0.191 0.000 1.016 272 E CA 0.053 56.633 56.400 0.300 0.000 0.920 272 E CB 0.647 30.467 29.700 0.201 0.000 1.023 272 E HN 0.495 nan 8.360 nan 0.000 0.474 273 E N 1.157 121.411 120.200 0.089 0.000 2.227 273 E HA 0.462 4.812 4.350 0.000 0.000 0.268 273 E C -0.257 176.302 176.600 -0.069 0.000 0.990 273 E CA -0.528 55.879 56.400 0.011 0.000 0.856 273 E CB 1.466 31.205 29.700 0.064 0.000 1.159 273 E HN -0.140 nan 8.360 nan 0.000 0.401 274 R N 1.719 122.172 120.500 -0.078 0.000 2.483 274 R HA 0.449 4.789 4.340 0.000 0.000 0.303 274 R C -1.571 174.786 176.300 0.095 0.000 0.987 274 R CA -0.564 55.477 56.100 -0.097 0.000 0.881 274 R CB 1.122 31.248 30.300 -0.290 0.000 1.177 274 R HN 0.415 nan 8.270 nan 0.000 0.451 275 F N 2.293 122.209 119.950 -0.056 0.000 2.605 275 F HA 0.431 4.958 4.527 0.000 0.000 0.320 275 F C -1.686 174.037 175.800 -0.128 0.000 1.159 275 F CA -0.598 57.370 58.000 -0.054 0.000 0.999 275 F CB 1.944 40.988 39.000 0.074 0.000 1.258 275 F HN 0.413 nan 8.300 nan 0.000 0.464 276 N N 4.665 122.696 118.700 -1.115 0.000 2.258 276 N HA 0.635 5.376 4.740 0.000 0.000 0.299 276 N C -2.019 172.449 175.510 -1.736 0.000 1.047 276 N CA -0.695 51.637 53.050 -1.197 0.000 0.814 276 N CB 2.406 40.345 38.487 -0.913 0.000 1.413 276 N HN 0.592 nan 8.380 nan 0.000 0.478 277 L N 2.305 122.751 121.223 -1.295 0.000 2.313 277 L HA 0.653 4.993 4.340 0.000 0.000 0.283 277 L C -1.726 174.592 176.870 -0.920 0.000 1.013 277 L CA -0.328 53.990 54.840 -0.870 0.000 0.816 277 L CB 0.269 42.198 42.059 -0.216 0.000 1.236 277 L HN 0.453 nan 8.230 nan 0.000 0.419 278 F N 6.339 126.049 119.950 -0.400 0.000 2.359 278 F HA 0.570 5.097 4.527 0.000 0.000 0.369 278 F C -2.159 173.601 175.800 -0.066 0.000 1.084 278 F CA -2.056 55.811 58.000 -0.223 0.000 1.096 278 F CB 0.740 39.595 39.000 -0.242 0.000 1.335 278 F HN 0.414 nan 8.300 nan 0.000 0.457 279 P HA 0.333 nan 4.420 nan 0.000 0.276 279 P C -0.068 177.292 177.300 0.100 0.000 1.261 279 P CA -0.265 62.883 63.100 0.080 0.000 0.800 279 P CB 1.043 32.768 31.700 0.041 0.000 1.066 280 A N -1.035 121.825 122.820 0.067 0.000 2.791 280 A HA -0.106 4.214 4.320 0.000 0.000 0.292 280 A C -0.058 177.556 177.584 0.050 0.000 1.487 280 A CA 0.721 52.789 52.037 0.052 0.000 0.760 280 A CB -2.418 16.613 19.000 0.052 0.000 1.031 280 A HN 0.253 nan 8.150 nan 0.000 0.503 281 V N -0.153 119.804 119.914 0.072 0.000 2.409 281 V HA 0.648 4.769 4.120 0.000 0.000 0.290 281 V C 0.627 176.722 176.094 0.002 0.000 1.017 281 V CA -0.333 62.007 62.300 0.066 0.000 0.841 281 V CB 1.461 33.408 31.823 0.206 0.000 1.003 281 V HN 1.473 nan 8.190 nan 0.000 0.426 282 A N 4.270 127.065 122.820 -0.042 0.000 2.396 282 A HA 0.403 4.723 4.320 0.000 0.000 0.279 282 A C 0.187 177.742 177.584 -0.049 0.000 1.165 282 A CA -0.109 51.889 52.037 -0.064 0.000 0.824 282 A CB -0.173 18.824 19.000 -0.004 0.000 1.100 282 A HN 0.868 nan 8.150 nan 0.000 0.516 283 C N 3.121 122.369 119.300 -0.088 0.000 2.325 283 C HA 0.325 4.785 4.460 0.000 0.000 0.347 283 C C 1.371 176.324 174.990 -0.062 0.000 1.263 283 C CA -0.280 58.674 59.018 -0.106 0.000 1.806 283 C CB -0.531 27.138 27.740 -0.118 0.000 2.405 283 C HN 1.014 nan 8.230 nan 0.000 0.537 284 E N 0.985 121.167 120.200 -0.029 0.000 2.244 284 E HA 0.137 4.487 4.350 0.000 0.000 0.196 284 E C 0.527 177.106 176.600 -0.036 0.000 0.939 284 E CA 0.384 56.777 56.400 -0.012 0.000 0.884 284 E CB 0.581 30.299 29.700 0.030 0.000 0.850 284 E HN 0.589 nan 8.360 nan 0.000 0.481 285 R N 0.483 120.956 120.500 -0.045 0.000 2.604 285 R HA 0.210 4.550 4.340 0.000 0.000 0.261 285 R C -1.484 174.734 176.300 -0.136 0.000 1.080 285 R CA -0.430 55.615 56.100 -0.091 0.000 0.917 285 R CB 2.147 32.377 30.300 -0.117 0.000 1.252 285 R HN -0.055 nan 8.270 nan 0.000 0.456 286 V N 0.438 120.265 119.914 -0.146 0.000 2.539 286 V HA 0.655 4.775 4.120 0.000 0.000 0.292 286 V C -0.208 175.750 176.094 -0.227 0.000 1.045 286 V CA -0.712 61.465 62.300 -0.206 0.000 0.945 286 V CB 1.741 33.431 31.823 -0.222 0.000 0.993 286 V HN 0.376 nan 8.190 nan 0.000 0.464 287 V N 5.431 125.174 119.914 -0.285 0.000 2.350 287 V HA 0.463 4.583 4.120 0.000 0.000 0.276 287 V C 0.575 176.586 176.094 -0.139 0.000 1.028 287 V CA -0.460 61.694 62.300 -0.244 0.000 0.860 287 V CB 1.000 32.658 31.823 -0.276 0.000 0.990 287 V HN 0.942 nan 8.190 nan 0.000 0.453 288 R N 3.775 124.224 120.500 -0.085 0.000 2.490 288 R HA 0.308 4.648 4.340 0.000 0.000 0.278 288 R C 0.309 176.615 176.300 0.010 0.000 1.069 288 R CA -0.602 55.522 56.100 0.039 0.000 1.080 288 R CB 0.680 30.991 30.300 0.019 0.000 1.030 288 R HN 0.860 nan 8.270 nan 0.000 0.491 289 N N 1.479 120.199 118.700 0.034 0.000 2.326 289 N HA -0.020 4.720 4.740 0.000 0.000 0.239 289 N C 0.601 176.092 175.510 -0.033 0.000 1.301 289 N CA 0.210 53.255 53.050 -0.008 0.000 0.909 289 N CB 0.420 38.900 38.487 -0.011 0.000 1.156 289 N HN 0.577 nan 8.380 nan 0.000 0.462 290 A N 0.496 123.294 122.820 -0.037 0.000 1.940 290 A HA -0.082 4.238 4.320 0.000 0.000 0.219 290 A C 2.180 179.726 177.584 -0.063 0.000 1.176 290 A CA 1.019 53.030 52.037 -0.044 0.000 0.631 290 A CB -0.879 18.101 19.000 -0.033 0.000 0.814 290 A HN 0.659 nan 8.150 nan 0.000 0.446 291 L N -0.587 120.588 121.223 -0.080 0.000 2.551 291 L HA -0.069 4.271 4.340 0.000 0.000 0.228 291 L C 0.050 176.809 176.870 -0.184 0.000 1.153 291 L CA 0.056 54.831 54.840 -0.108 0.000 0.851 291 L CB -0.551 41.448 42.059 -0.101 0.000 0.959 291 L HN 0.420 nan 8.230 nan 0.000 0.451 292 N N 0.171 118.746 118.700 -0.207 0.000 2.714 292 N HA -0.192 4.548 4.740 0.000 0.000 0.252 292 N C 0.890 175.784 175.510 -1.027 0.000 1.014 292 N CA 1.086 53.882 53.050 -0.423 0.000 0.735 292 N CB -1.119 37.271 38.487 -0.162 0.000 0.924 292 N HN 0.549 nan 8.380 nan 0.000 0.540 293 S N -2.128 113.110 115.700 -0.771 0.000 2.666 293 S HA 0.271 4.741 4.470 0.000 0.000 0.239 293 S C 0.233 174.587 174.600 -0.409 0.000 1.031 293 S CA -0.247 57.555 58.200 -0.664 0.000 1.015 293 S CB 1.526 64.555 63.200 -0.285 0.000 0.981 293 S HN 0.391 nan 8.310 nan 0.000 0.547 294 E N 0.352 120.422 120.200 -0.216 0.000 2.375 294 E HA 0.426 4.776 4.350 0.000 0.000 0.280 294 E C -1.661 175.106 176.600 0.278 0.000 0.972 294 E CA -0.831 55.655 56.400 0.143 0.000 0.782 294 E CB 1.324 31.075 29.700 0.086 0.000 1.229 294 E HN 0.109 nan 8.360 nan 0.000 0.439 295 I N 3.334 124.026 120.570 0.203 0.000 2.396 295 I HA 0.148 4.318 4.170 0.000 0.000 0.292 295 I C 0.863 176.902 176.117 -0.131 0.000 0.999 295 I CA 0.026 61.266 61.300 -0.099 0.000 1.310 295 I CB 1.355 39.048 38.000 -0.512 0.000 1.404 295 I HN 0.696 nan 8.210 nan 0.000 0.496 296 E N 2.984 123.105 120.200 -0.132 0.000 2.389 296 E HA 0.096 4.446 4.350 0.000 0.000 0.199 296 E C 0.200 176.843 176.600 0.071 0.000 0.978 296 E CA 0.353 56.761 56.400 0.013 0.000 0.912 296 E CB 0.627 30.340 29.700 0.021 0.000 0.907 296 E HN 0.734 nan 8.360 nan 0.000 0.494 297 S N -0.458 115.202 115.700 -0.067 0.000 2.643 297 S HA 0.482 4.952 4.470 0.000 0.000 0.266 297 S C -1.582 173.035 174.600 0.030 0.000 1.130 297 S CA -1.069 57.217 58.200 0.143 0.000 0.817 297 S CB 1.194 64.520 63.200 0.209 0.000 1.107 297 S HN 0.016 nan 8.310 nan 0.000 0.471 298 L N 1.557 122.924 121.223 0.240 0.000 2.325 298 L HA 0.577 4.917 4.340 0.000 0.000 0.281 298 L C -0.932 176.048 176.870 0.183 0.000 1.004 298 L CA -0.162 54.753 54.840 0.126 0.000 0.823 298 L CB 1.070 43.229 42.059 0.166 0.000 1.236 298 L HN 0.906 nan 8.230 nan 0.000 0.415 299 H N 6.207 125.243 119.070 -0.057 0.000 2.668 299 H HA 0.479 5.035 4.556 0.000 0.000 0.303 299 H C -0.180 175.097 175.328 -0.086 0.000 1.074 299 H CA -0.538 55.478 56.048 -0.053 0.000 1.406 299 H CB 1.165 30.901 29.762 -0.043 0.000 1.442 299 H HN 0.696 nan 8.280 nan 0.000 0.482 300 I N 0.336 120.910 120.570 0.006 0.000 2.910 300 I HA 0.436 4.606 4.170 0.000 0.000 0.310 300 I C -0.809 175.373 176.117 0.110 0.000 1.043 300 I CA -0.915 60.356 61.300 -0.049 0.000 1.053 300 I CB 2.839 40.661 38.000 -0.296 0.000 1.242 300 I HN 0.612 nan 8.210 nan 0.000 0.452 301 H N 2.695 121.763 119.070 -0.004 0.000 3.078 301 H HA 0.208 4.764 4.556 0.000 0.000 0.319 301 H C -1.526 173.846 175.328 0.074 0.000 0.995 301 H CA -0.698 55.375 56.048 0.041 0.000 1.417 301 H CB 1.420 31.199 29.762 0.029 0.000 1.598 301 H HN 0.763 nan 8.280 nan 0.000 0.515 302 D N 5.702 126.191 120.400 0.149 0.000 2.346 302 D HA 0.005 4.645 4.640 0.000 0.000 0.260 302 D C 1.178 177.392 176.300 -0.143 0.000 1.252 302 D CA -0.049 53.982 54.000 0.051 0.000 0.895 302 D CB 0.951 41.875 40.800 0.205 0.000 1.097 302 D HN 0.678 nan 8.370 nan 0.000 0.489 303 L N 4.086 125.198 121.223 -0.184 0.000 2.376 303 L HA -0.101 4.239 4.340 0.000 0.000 0.219 303 L C 1.794 178.629 176.870 -0.058 0.000 1.133 303 L CA 0.083 54.802 54.840 -0.202 0.000 0.816 303 L CB -0.069 41.938 42.059 -0.087 0.000 0.933 303 L HN 0.484 nan 8.230 nan 0.000 0.449 304 I N -0.430 120.138 120.570 -0.003 0.000 2.364 304 I HA -0.130 4.040 4.170 0.000 0.000 0.241 304 I C 2.777 178.919 176.117 0.042 0.000 1.082 304 I CA 1.604 62.921 61.300 0.027 0.000 1.401 304 I CB -1.226 36.800 38.000 0.044 0.000 1.126 304 I HN 0.240 nan 8.210 nan 0.000 0.429 305 S N 0.611 116.351 115.700 0.067 0.000 2.428 305 S HA 0.033 4.503 4.470 0.000 0.000 0.230 305 S C 1.883 176.535 174.600 0.086 0.000 1.014 305 S CA 1.019 59.270 58.200 0.085 0.000 0.957 305 S CB -0.306 62.970 63.200 0.127 0.000 0.784 305 S HN 0.638 nan 8.310 nan 0.000 0.499 306 G N 0.910 109.768 108.800 0.096 0.000 2.179 306 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 306 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 306 G C -0.425 174.596 174.900 0.202 0.000 0.977 306 G CA 0.194 45.395 45.100 0.170 0.000 0.641 306 G HN 0.580 nan 8.290 nan 0.000 0.533 307 D N 0.761 121.250 120.400 0.149 0.000 2.345 307 D HA 0.496 5.136 4.640 0.000 0.000 0.247 307 D C 1.055 177.350 176.300 -0.008 0.000 1.108 307 D CA 0.105 54.097 54.000 -0.014 0.000 0.894 307 D CB 0.631 41.389 40.800 -0.070 0.000 1.203 307 D HN 0.455 nan 8.370 nan 0.000 0.430 308 R N 1.270 121.603 120.500 -0.279 0.000 2.598 308 R HA 0.678 5.018 4.340 0.000 0.000 0.279 308 R C -0.520 175.432 176.300 -0.579 0.000 0.984 308 R CA -0.589 55.373 56.100 -0.229 0.000 0.999 308 R CB 1.158 31.332 30.300 -0.209 0.000 1.114 308 R HN 0.316 nan 8.270 nan 0.000 0.493 309 F N -0.335 119.538 119.950 -0.128 0.000 2.626 309 F HA 0.239 4.766 4.527 0.000 0.000 0.311 309 F C -0.315 175.366 175.800 -0.198 0.000 1.088 309 F CA -1.075 56.840 58.000 -0.141 0.000 0.949 309 F CB 1.992 40.929 39.000 -0.105 0.000 1.322 309 F HN 0.468 nan 8.300 nan 0.000 0.461 310 E N 2.698 122.921 120.200 0.039 0.000 2.129 310 E HA 0.500 4.850 4.350 0.000 0.000 0.268 310 E C -1.524 175.164 176.600 0.146 0.000 0.900 310 E CA -0.584 55.843 56.400 0.046 0.000 0.755 310 E CB 1.318 31.002 29.700 -0.027 0.000 1.117 310 E HN 0.409 nan 8.360 nan 0.000 0.410 311 I N 3.199 123.864 120.570 0.157 0.000 2.359 311 I HA 0.295 4.465 4.170 0.000 0.000 0.294 311 I C 0.015 176.281 176.117 0.250 0.000 0.987 311 I CA -0.847 60.558 61.300 0.176 0.000 1.225 311 I CB 1.192 39.259 38.000 0.112 0.000 1.366 311 I HN 0.616 nan 8.210 nan 0.000 0.466 312 K N 4.835 125.368 120.400 0.221 0.000 2.159 312 K HA 0.806 5.126 4.320 0.000 0.000 0.266 312 K C -1.044 175.634 176.600 0.129 0.000 0.975 312 K CA -0.303 56.116 56.287 0.220 0.000 0.865 312 K CB 1.698 34.293 32.500 0.158 0.000 1.087 312 K HN 0.807 nan 8.250 nan 0.000 0.446 313 A N 2.831 125.647 122.820 -0.007 0.000 2.587 313 A HA 0.356 4.676 4.320 0.000 0.000 0.293 313 A C -0.533 176.957 177.584 -0.157 0.000 1.087 313 A CA -0.710 51.197 52.037 -0.217 0.000 0.692 313 A CB 1.085 19.739 19.000 -0.577 0.000 1.291 313 A HN 0.776 nan 8.150 nan 0.000 0.407 314 D N -0.391 119.965 120.400 -0.073 0.000 2.178 314 D HA 0.081 4.721 4.640 0.000 0.000 0.202 314 D C 0.366 176.601 176.300 -0.108 0.000 0.974 314 D CA 1.786 55.809 54.000 0.038 0.000 0.841 314 D CB 0.130 41.010 40.800 0.133 0.000 0.953 314 D HN 0.241 nan 8.370 nan 0.000 0.478 315 V N 0.531 120.231 119.914 -0.356 0.000 2.638 315 V HA 0.272 4.392 4.120 0.000 0.000 0.306 315 V C -1.302 174.560 176.094 -0.387 0.000 1.052 315 V CA -0.904 61.179 62.300 -0.361 0.000 0.885 315 V CB 1.887 33.360 31.823 -0.583 0.000 0.999 315 V HN -0.080 nan 8.190 nan 0.000 0.424 316 Y N 2.941 123.225 120.300 -0.027 0.000 2.328 316 Y HA 0.693 5.243 4.550 0.000 0.000 0.336 316 Y C -0.078 175.778 175.900 -0.074 0.000 0.960 316 Y CA -0.896 57.177 58.100 -0.046 0.000 1.134 316 Y CB 2.103 40.540 38.460 -0.038 0.000 1.166 316 Y HN 0.364 nan 8.280 nan 0.000 0.464 317 V N 5.500 125.367 119.914 -0.079 0.000 2.448 317 V HA 0.415 4.535 4.120 0.000 0.000 0.295 317 V C -0.441 175.517 176.094 -0.225 0.000 1.025 317 V CA -0.943 61.194 62.300 -0.273 0.000 0.859 317 V CB 1.745 33.166 31.823 -0.671 0.000 0.988 317 V HN 0.581 nan 8.190 nan 0.000 0.431 318 L N 5.093 126.180 121.223 -0.227 0.000 2.276 318 L HA 0.557 4.897 4.340 0.000 0.000 0.286 318 L C 0.311 177.081 176.870 -0.166 0.000 1.024 318 L CA -0.206 54.526 54.840 -0.181 0.000 0.826 318 L CB 1.564 43.497 42.059 -0.209 0.000 1.211 318 L HN 0.815 nan 8.230 nan 0.000 0.422 319 T N -1.695 112.797 114.554 -0.102 0.000 3.624 319 T HA 0.343 4.693 4.350 0.000 0.000 0.244 319 T C 0.695 175.404 174.700 0.014 0.000 1.063 319 T CA -0.117 61.967 62.100 -0.028 0.000 1.252 319 T CB 1.002 69.861 68.868 -0.016 0.000 1.021 319 T HN 0.529 nan 8.240 nan 0.000 0.590 320 A N 0.826 123.660 122.820 0.024 0.000 2.278 320 A HA 0.749 5.069 4.320 0.000 0.000 0.212 320 A C 1.404 179.064 177.584 0.127 0.000 1.213 320 A CA 0.123 52.196 52.037 0.059 0.000 0.840 320 A CB -0.819 18.213 19.000 0.053 0.000 0.866 320 A HN 1.708 nan 8.150 nan 0.000 0.489 321 G N -2.666 106.211 108.800 0.128 0.000 2.662 321 G HA2 0.268 4.228 3.960 0.000 0.000 0.686 321 G HA3 0.268 4.228 3.960 0.000 0.000 0.686 321 G C 0.734 175.744 174.900 0.184 0.000 1.271 321 G CA -0.295 44.895 45.100 0.151 0.000 0.816 321 G HN 1.262 nan 8.290 nan 0.000 0.608 322 A N -0.413 122.505 122.820 0.164 0.000 1.933 322 A HA 0.198 4.518 4.320 0.000 0.000 0.218 322 A C 2.653 180.331 177.584 0.158 0.000 1.175 322 A CA 3.214 55.345 52.037 0.158 0.000 0.628 322 A CB -0.368 18.690 19.000 0.097 0.000 0.814 322 A HN 1.590 nan 8.150 nan 0.000 0.444 323 V N -1.036 118.931 119.914 0.088 0.000 2.346 323 V HA -0.187 3.933 4.120 0.000 0.000 0.244 323 V C 2.235 178.309 176.094 -0.034 0.000 1.037 323 V CA 2.167 64.473 62.300 0.010 0.000 1.029 323 V CB -0.959 30.759 31.823 -0.174 0.000 0.663 323 V HN 0.730 nan 8.190 nan 0.000 0.454 324 H N -0.259 118.891 119.070 0.133 0.000 2.470 324 H HA -0.013 4.543 4.556 0.000 0.000 0.289 324 H C 2.280 177.606 175.328 -0.003 0.000 1.033 324 H CA 1.033 57.112 56.048 0.051 0.000 1.331 324 H CB 0.067 29.838 29.762 0.014 0.000 1.414 324 H HN 0.310 nan 8.280 nan 0.000 0.545 325 N N -0.179 118.590 118.700 0.115 0.000 2.104 325 N HA -0.126 4.614 4.740 0.000 0.000 0.190 325 N C 1.737 177.224 175.510 -0.037 0.000 1.024 325 N CA 1.770 54.819 53.050 -0.002 0.000 0.853 325 N CB -0.485 37.978 38.487 -0.039 0.000 1.008 325 N HN 0.327 nan 8.380 nan 0.000 0.424 326 T N 0.864 115.469 114.554 0.085 0.000 2.708 326 T HA -0.178 4.172 4.350 0.000 0.000 0.266 326 T C 1.857 176.432 174.700 -0.208 0.000 1.037 326 T CA 1.162 63.318 62.100 0.092 0.000 1.146 326 T CB -0.246 68.826 68.868 0.341 0.000 0.865 326 T HN 0.350 nan 8.240 nan 0.000 0.435 327 Q N 0.374 119.923 119.800 -0.418 0.000 2.030 327 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 327 Q C 2.360 178.084 176.000 -0.460 0.000 0.986 327 Q CA 1.353 56.582 55.803 -0.957 0.000 0.843 327 Q CB -0.341 28.101 28.738 -0.493 0.000 0.904 327 Q HN 0.484 nan 8.270 nan 0.000 0.420 328 L N 0.322 121.412 121.223 -0.221 0.000 2.012 328 L HA -0.237 4.103 4.340 0.000 0.000 0.210 328 L C 2.327 179.115 176.870 -0.137 0.000 1.073 328 L CA 1.183 55.934 54.840 -0.149 0.000 0.748 328 L CB -0.211 41.781 42.059 -0.112 0.000 0.891 328 L HN 0.344 nan 8.230 nan 0.000 0.431 329 L N -1.457 119.670 121.223 -0.160 0.000 2.012 329 L HA -0.251 4.089 4.340 0.000 0.000 0.210 329 L C 2.440 179.347 176.870 0.062 0.000 1.073 329 L CA 1.172 55.950 54.840 -0.104 0.000 0.748 329 L CB -0.559 41.340 42.059 -0.267 0.000 0.891 329 L HN 0.119 nan 8.230 nan 0.000 0.431 330 V N -0.120 119.755 119.914 -0.064 0.000 2.407 330 V HA -0.275 3.845 4.120 0.000 0.000 0.248 330 V C 2.097 178.163 176.094 -0.045 0.000 1.055 330 V CA 1.990 64.272 62.300 -0.030 0.000 1.049 330 V CB -0.707 31.064 31.823 -0.088 0.000 0.662 330 V HN 0.486 nan 8.190 nan 0.000 0.455 331 N N -0.019 118.613 118.700 -0.114 0.000 2.453 331 N HA -0.101 4.639 4.740 0.000 0.000 0.183 331 N C 1.559 177.042 175.510 -0.046 0.000 1.041 331 N CA 1.177 54.180 53.050 -0.078 0.000 0.900 331 N CB -0.039 38.390 38.487 -0.096 0.000 0.961 331 N HN 0.393 nan 8.380 nan 0.000 0.443 332 S N -1.622 114.071 115.700 -0.011 0.000 2.540 332 S HA 0.322 4.792 4.470 0.000 0.000 0.218 332 S C 1.043 175.592 174.600 -0.085 0.000 0.977 332 S CA 0.261 58.452 58.200 -0.016 0.000 0.918 332 S CB 0.617 63.865 63.200 0.081 0.000 0.806 332 S HN 0.531 nan 8.310 nan 0.000 0.496 333 G N 1.138 109.904 108.800 -0.058 0.000 2.141 333 G HA2 -0.229 3.731 3.960 0.000 0.000 0.231 333 G HA3 -0.229 3.731 3.960 0.000 0.000 0.231 333 G C -0.079 174.700 174.900 -0.201 0.000 0.984 333 G CA -0.522 44.498 45.100 -0.135 0.000 0.660 333 G HN 0.417 nan 8.290 nan 0.000 0.525 334 F N 0.815 120.732 119.950 -0.054 0.000 2.371 334 F HA 0.546 5.073 4.527 0.000 0.000 0.329 334 F C 1.621 177.428 175.800 0.011 0.000 1.107 334 F CA 0.957 58.939 58.000 -0.031 0.000 1.137 334 F CB 1.040 39.990 39.000 -0.084 0.000 1.214 334 F HN 0.747 nan 8.300 nan 0.000 0.536 335 G N 1.897 110.835 108.800 0.229 0.000 2.566 335 G HA2 -0.289 3.671 3.960 0.000 0.000 0.280 335 G HA3 -0.289 3.671 3.960 0.000 0.000 0.280 335 G C -0.738 174.235 174.900 0.121 0.000 1.225 335 G CA 0.190 45.393 45.100 0.172 0.000 0.966 335 G HN 0.859 nan 8.290 nan 0.000 0.560 336 Q N -1.079 118.800 119.800 0.131 0.000 2.271 336 Q HA 0.621 4.961 4.340 0.000 0.000 0.268 336 Q C -1.055 175.028 176.000 0.138 0.000 1.021 336 Q CA -0.982 54.879 55.803 0.097 0.000 0.802 336 Q CB 1.784 30.560 28.738 0.063 0.000 1.282 336 Q HN 0.948 nan 8.270 nan 0.000 0.431 337 L N 3.711 125.004 121.223 0.116 0.000 2.371 337 L HA 0.756 5.096 4.340 0.000 0.000 0.272 337 L C 0.389 177.347 176.870 0.146 0.000 1.124 337 L CA 1.881 56.816 54.840 0.159 0.000 0.816 337 L CB 0.979 43.106 42.059 0.113 0.000 1.129 337 L HN 0.878 nan 8.230 nan 0.000 0.448 338 G N 3.640 112.586 108.800 0.243 0.000 2.760 338 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 338 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 338 G C -0.443 174.388 174.900 -0.116 0.000 1.359 338 G CA -0.151 45.062 45.100 0.189 0.000 0.861 338 G HN 0.939 nan 8.290 nan 0.000 0.541 339 R N 0.866 121.064 120.500 -0.502 0.000 2.502 339 R HA 0.343 4.683 4.340 0.000 0.000 0.292 339 R C -1.865 174.016 176.300 -0.697 0.000 0.998 339 R CA -0.532 54.847 56.100 -1.200 0.000 1.056 339 R CB -0.056 29.789 30.300 -0.759 0.000 0.939 339 R HN 0.354 nan 8.270 nan 0.000 0.411 340 P HA -0.040 nan 4.420 nan 0.000 0.265 340 P C -1.242 175.904 177.300 -0.257 0.000 1.187 340 P CA 0.363 63.240 63.100 -0.372 0.000 0.766 340 P CB 0.422 31.922 31.700 -0.333 0.000 0.820 341 N N 2.846 121.454 118.700 -0.153 0.000 2.648 341 N HA 0.247 4.987 4.740 0.000 0.000 0.261 341 N C -1.985 173.484 175.510 -0.068 0.000 1.138 341 N CA -1.655 51.330 53.050 -0.109 0.000 0.804 341 N CB 0.880 39.311 38.487 -0.092 0.000 1.237 341 N HN 0.131 nan 8.380 nan 0.000 0.532 342 P HA -0.068 nan 4.420 nan 0.000 0.222 342 P C 1.001 178.285 177.300 -0.027 0.000 1.147 342 P CA 0.592 63.668 63.100 -0.039 0.000 0.790 342 P CB 0.301 31.978 31.700 -0.039 0.000 0.780 343 A N -0.497 122.304 122.820 -0.031 0.000 1.940 343 A HA -0.166 4.154 4.320 0.000 0.000 0.219 343 A C 1.685 179.258 177.584 -0.018 0.000 1.176 343 A CA 1.508 53.531 52.037 -0.023 0.000 0.631 343 A CB -0.935 18.050 19.000 -0.026 0.000 0.814 343 A HN 0.140 nan 8.150 nan 0.000 0.446 344 N N 0.085 118.771 118.700 -0.022 0.000 2.886 344 N HA 0.303 5.043 4.740 0.000 0.000 0.285 344 N C -3.166 172.338 175.510 -0.010 0.000 1.706 344 N CA -1.601 51.440 53.050 -0.016 0.000 0.904 344 N CB 0.534 39.009 38.487 -0.019 0.000 1.224 344 N HN 0.108 nan 8.380 nan 0.000 0.488 345 P HA 0.263 nan 4.420 nan 0.000 0.272 345 P C -2.442 174.870 177.300 0.020 0.000 1.223 345 P CA -0.817 62.289 63.100 0.011 0.000 0.784 345 P CB 0.077 31.788 31.700 0.017 0.000 0.923 346 P HA 0.104 nan 4.420 nan 0.000 0.274 346 P C 0.735 178.060 177.300 0.042 0.000 1.237 346 P CA -0.100 63.024 63.100 0.041 0.000 0.793 346 P CB 1.089 32.829 31.700 0.066 0.000 0.977 347 E N 0.245 120.463 120.200 0.031 0.000 2.038 347 E HA -0.089 4.261 4.350 0.000 0.000 0.195 347 E C 0.245 176.879 176.600 0.058 0.000 1.000 347 E CA 1.101 57.518 56.400 0.029 0.000 0.803 347 E CB 0.003 29.705 29.700 0.004 0.000 0.750 347 E HN 0.413 nan 8.360 nan 0.000 0.448 348 L N 0.767 122.037 121.223 0.079 0.000 2.346 348 L HA 0.276 4.616 4.340 0.000 0.000 0.276 348 L C 0.114 177.114 176.870 0.217 0.000 1.006 348 L CA -0.684 54.251 54.840 0.157 0.000 0.817 348 L CB 1.792 43.931 42.059 0.133 0.000 1.272 348 L HN 0.121 nan 8.230 nan 0.000 0.421 349 L N 3.410 124.779 121.223 0.244 0.000 3.823 349 L HA -0.177 4.163 4.340 0.000 0.000 0.525 349 L C -1.475 175.507 176.870 0.186 0.000 1.247 349 L CA -0.488 54.491 54.840 0.232 0.000 0.776 349 L CB -0.810 41.406 42.059 0.262 0.000 1.443 349 L HN 0.601 nan 8.230 nan 0.000 0.831 350 P HA -0.094 nan 4.420 nan 0.000 0.226 350 P C 1.190 178.587 177.300 0.161 0.000 1.153 350 P CA 0.931 64.109 63.100 0.130 0.000 0.777 350 P CB 0.338 32.096 31.700 0.097 0.000 0.794 351 S N -0.553 115.263 115.700 0.193 0.000 2.593 351 S HA 0.070 4.541 4.470 0.000 0.000 0.217 351 S C 0.813 175.570 174.600 0.262 0.000 0.966 351 S CA -0.403 57.958 58.200 0.268 0.000 0.914 351 S CB -0.675 62.677 63.200 0.254 0.000 0.776 351 S HN 0.085 nan 8.310 nan 0.000 0.523 352 L N 2.237 123.592 121.223 0.219 0.000 2.462 352 L HA 0.456 4.796 4.340 0.000 0.000 0.272 352 L C 1.130 178.137 176.870 0.230 0.000 1.166 352 L CA 1.108 56.079 54.840 0.217 0.000 0.880 352 L CB -0.239 41.934 42.059 0.190 0.000 1.142 352 L HN 0.320 nan 8.230 nan 0.000 0.473 353 G N 2.426 111.371 108.800 0.241 0.000 2.162 353 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 353 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 353 G C 0.398 175.418 174.900 0.200 0.000 0.976 353 G CA 0.372 45.612 45.100 0.233 0.000 0.655 353 G HN 0.841 nan 8.290 nan 0.000 0.533 354 S N -1.624 114.200 115.700 0.207 0.000 2.704 354 S HA 0.657 5.127 4.470 0.000 0.000 0.305 354 S C 0.364 175.105 174.600 0.235 0.000 1.107 354 S CA 0.048 58.312 58.200 0.107 0.000 0.993 354 S CB 0.934 64.106 63.200 -0.045 0.000 1.110 354 S HN 0.916 nan 8.310 nan 0.000 0.534 355 Y N -0.846 119.520 120.300 0.110 0.000 4.177 355 Y HA -0.204 4.346 4.550 0.000 0.000 0.227 355 Y C 0.532 176.510 175.900 0.130 0.000 1.154 355 Y CA 0.219 58.381 58.100 0.104 0.000 1.887 355 Y CB -2.129 36.388 38.460 0.094 0.000 1.594 355 Y HN 0.604 nan 8.280 nan 0.000 0.668 356 I N -0.088 120.626 120.570 0.240 0.000 2.696 356 I HA 0.485 4.655 4.170 0.000 0.000 0.284 356 I C 0.658 176.938 176.117 0.272 0.000 1.129 356 I CA 0.425 61.870 61.300 0.242 0.000 1.410 356 I CB 1.302 39.444 38.000 0.237 0.000 1.399 356 I HN 0.202 nan 8.210 nan 0.000 0.579 357 T N 1.795 116.470 114.554 0.201 0.000 2.893 357 T HA 0.689 5.039 4.350 0.000 0.000 0.291 357 T C -0.716 174.014 174.700 0.050 0.000 1.028 357 T CA -0.703 61.504 62.100 0.177 0.000 0.995 357 T CB 2.156 71.075 68.868 0.085 0.000 1.051 357 T HN 0.832 nan 8.240 nan 0.000 0.470 358 E N 0.967 121.184 120.200 0.028 0.000 2.331 358 E HA 0.345 4.695 4.350 0.000 0.000 0.275 358 E C -1.146 175.582 176.600 0.214 0.000 0.895 358 E CA -0.550 55.834 56.400 -0.026 0.000 0.753 358 E CB 2.009 31.487 29.700 -0.370 0.000 1.216 358 E HN 0.708 nan 8.360 nan 0.000 0.434 359 Q N 1.188 121.124 119.800 0.226 0.000 2.327 359 Q HA 0.433 4.773 4.340 0.000 0.000 0.254 359 Q C -0.365 175.848 176.000 0.354 0.000 0.952 359 Q CA -0.358 55.626 55.803 0.302 0.000 0.884 359 Q CB 1.175 30.135 28.738 0.369 0.000 1.224 359 Q HN 0.453 nan 8.270 nan 0.000 0.422 360 S N 1.503 117.334 115.700 0.218 0.000 2.564 360 S HA 0.309 4.779 4.470 0.000 0.000 0.278 360 S C -0.633 174.022 174.600 0.091 0.000 1.333 360 S CA -0.471 57.723 58.200 -0.010 0.000 1.048 360 S CB 0.368 63.455 63.200 -0.188 0.000 0.900 360 S HN 0.384 nan 8.310 nan 0.000 0.505 361 L N 4.536 125.781 121.223 0.037 0.000 2.409 361 L HA 0.713 5.053 4.340 0.000 0.000 0.272 361 L C -0.783 175.957 176.870 -0.216 0.000 0.980 361 L CA -0.683 54.072 54.840 -0.142 0.000 0.826 361 L CB 1.595 43.536 42.059 -0.196 0.000 1.268 361 L HN 0.467 nan 8.230 nan 0.000 0.407 362 V N 2.168 121.870 119.914 -0.352 0.000 2.667 362 V HA 0.760 4.880 4.120 0.000 0.000 0.308 362 V C -0.987 174.959 176.094 -0.246 0.000 1.048 362 V CA -0.649 61.358 62.300 -0.489 0.000 0.928 362 V CB 1.642 32.982 31.823 -0.805 0.000 1.004 362 V HN 0.827 nan 8.190 nan 0.000 0.444 363 F N 4.760 124.492 119.950 -0.362 0.000 2.591 363 F HA 0.861 5.388 4.527 0.000 0.000 0.309 363 F C -0.377 175.283 175.800 -0.233 0.000 1.098 363 F CA -0.208 57.659 58.000 -0.223 0.000 0.937 363 F CB 1.462 40.371 39.000 -0.151 0.000 1.250 363 F HN 1.201 nan 8.300 nan 0.000 0.447 364 C N 2.764 121.385 119.300 -1.132 0.000 3.336 364 C HA 0.817 5.277 4.460 0.000 0.000 0.339 364 C C -1.637 172.744 174.990 -1.014 0.000 1.468 364 C CA -0.699 57.644 59.018 -1.125 0.000 1.287 364 C CB 1.722 29.065 27.740 -0.661 0.000 1.682 364 C HN 0.961 nan 8.230 nan 0.000 0.451 365 Q N 0.463 119.941 119.800 -0.537 0.000 2.413 365 Q HA 0.753 5.093 4.340 0.000 0.000 0.276 365 Q C -0.609 175.408 176.000 0.028 0.000 1.099 365 Q CA -0.231 55.479 55.803 -0.155 0.000 0.814 365 Q CB 2.713 31.357 28.738 -0.157 0.000 1.379 365 Q HN 0.941 nan 8.270 nan 0.000 0.436 366 T N -2.546 112.102 114.554 0.157 0.000 2.924 366 T HA 0.696 5.046 4.350 0.000 0.000 0.291 366 T C -0.522 174.230 174.700 0.086 0.000 1.045 366 T CA -0.715 61.446 62.100 0.102 0.000 1.015 366 T CB 1.254 70.182 68.868 0.100 0.000 1.103 366 T HN 0.258 nan 8.240 nan 0.000 0.496 367 V N 2.840 122.772 119.914 0.031 0.000 2.370 367 V HA 0.387 4.507 4.120 0.000 0.000 0.283 367 V C 0.344 176.444 176.094 0.010 0.000 1.023 367 V CA -0.911 61.401 62.300 0.019 0.000 0.857 367 V CB 1.116 32.942 31.823 0.004 0.000 0.985 367 V HN 1.019 nan 8.190 nan 0.000 0.443 368 M N 4.840 124.454 119.600 0.023 0.000 2.248 368 M HA 0.059 4.539 4.480 0.000 0.000 0.343 368 M C 0.871 177.173 176.300 0.002 0.000 1.243 368 M CA 0.735 56.049 55.300 0.023 0.000 1.025 368 M CB 0.565 33.177 32.600 0.020 0.000 1.759 368 M HN 0.918 nan 8.290 nan 0.000 0.452 369 S N 2.510 118.209 115.700 -0.002 0.000 2.572 369 S HA 0.088 4.558 4.470 0.000 0.000 0.279 369 S C 1.049 175.646 174.600 -0.005 0.000 1.341 369 S CA -0.157 58.033 58.200 -0.016 0.000 1.043 369 S CB 0.575 63.760 63.200 -0.024 0.000 0.887 369 S HN 0.805 nan 8.310 nan 0.000 0.516 370 T N 1.641 116.189 114.554 -0.010 0.000 2.653 370 T HA -0.197 4.153 4.350 0.000 0.000 0.268 370 T C 1.605 176.309 174.700 0.007 0.000 1.035 370 T CA 1.976 64.075 62.100 -0.001 0.000 1.154 370 T CB -0.578 68.287 68.868 -0.006 0.000 0.862 370 T HN 0.844 nan 8.240 nan 0.000 0.441 371 E N 0.336 120.537 120.200 0.001 0.000 2.058 371 E HA -0.114 4.236 4.350 0.000 0.000 0.194 371 E C 2.217 178.832 176.600 0.025 0.000 0.997 371 E CA 0.940 57.344 56.400 0.007 0.000 0.801 371 E CB -0.189 29.508 29.700 -0.005 0.000 0.746 371 E HN 0.444 nan 8.360 nan 0.000 0.450 372 L N 0.638 121.878 121.223 0.028 0.000 2.046 372 L HA -0.201 4.139 4.340 0.000 0.000 0.208 372 L C 2.460 179.368 176.870 0.063 0.000 1.077 372 L CA 0.470 55.342 54.840 0.053 0.000 0.747 372 L CB -0.291 41.798 42.059 0.051 0.000 0.896 372 L HN 0.271 nan 8.230 nan 0.000 0.432 373 I N -0.085 120.509 120.570 0.040 0.000 2.252 373 I HA -0.264 3.906 4.170 0.000 0.000 0.245 373 I C 2.127 178.275 176.117 0.051 0.000 1.102 373 I CA 1.477 62.797 61.300 0.033 0.000 1.385 373 I CB -1.072 36.938 38.000 0.015 0.000 1.064 373 I HN 0.273 nan 8.210 nan 0.000 0.414 374 D N 0.589 121.017 120.400 0.047 0.000 2.178 374 D HA -0.127 4.513 4.640 0.000 0.000 0.201 374 D C 2.337 178.685 176.300 0.079 0.000 0.980 374 D CA 1.557 55.590 54.000 0.054 0.000 0.842 374 D CB -0.061 40.761 40.800 0.037 0.000 0.948 374 D HN 0.363 nan 8.370 nan 0.000 0.472 375 S N -0.135 115.622 115.700 0.095 0.000 2.447 375 S HA -0.084 4.386 4.470 0.000 0.000 0.233 375 S C 2.120 176.870 174.600 0.250 0.000 1.006 375 S CA 0.476 58.762 58.200 0.142 0.000 0.957 375 S CB -0.382 62.894 63.200 0.127 0.000 0.773 375 S HN 0.060 nan 8.310 nan 0.000 0.507 376 V N 2.920 122.961 119.914 0.212 0.000 2.392 376 V HA -0.154 3.966 4.120 0.000 0.000 0.249 376 V C 2.222 178.465 176.094 0.248 0.000 1.059 376 V CA 2.108 64.572 62.300 0.272 0.000 1.051 376 V CB -0.760 31.131 31.823 0.114 0.000 0.658 376 V HN 0.816 nan 8.190 nan 0.000 0.455 377 K N 0.267 120.765 120.400 0.163 0.000 2.498 377 K HA 0.172 4.492 4.320 0.000 0.000 0.207 377 K C 1.613 178.276 176.600 0.105 0.000 1.033 377 K CA 0.682 57.045 56.287 0.128 0.000 1.138 377 K CB 0.192 32.750 32.500 0.096 0.000 0.860 377 K HN 0.415 nan 8.250 nan 0.000 0.490 378 S N 0.907 116.681 115.700 0.123 0.000 2.419 378 S HA -0.172 4.298 4.470 0.000 0.000 0.235 378 S C 1.030 175.641 174.600 0.018 0.000 1.019 378 S CA 1.313 59.545 58.200 0.054 0.000 0.982 378 S CB -0.251 62.959 63.200 0.017 0.000 0.789 378 S HN 0.309 nan 8.310 nan 0.000 0.490 379 D N 0.771 121.189 120.400 0.030 0.000 2.340 379 D HA 0.206 4.846 4.640 0.000 0.000 0.220 379 D C 0.207 176.543 176.300 0.061 0.000 1.039 379 D CA 0.312 54.316 54.000 0.007 0.000 0.866 379 D CB -0.044 40.735 40.800 -0.035 0.000 0.913 379 D HN 0.380 nan 8.370 nan 0.000 0.523 380 M N 0.522 120.161 119.600 0.065 0.000 2.235 380 M HA 0.195 4.675 4.480 0.000 0.000 0.351 380 M C 0.282 176.612 176.300 0.048 0.000 1.178 380 M CA 0.110 55.458 55.300 0.081 0.000 1.143 380 M CB 1.029 33.671 32.600 0.071 0.000 1.530 380 M HN -0.324 nan 8.290 nan 0.000 0.461 381 T N 4.469 119.045 114.554 0.037 0.000 2.767 381 T HA 0.686 5.037 4.350 0.000 0.000 0.284 381 T C 0.015 174.695 174.700 -0.033 0.000 0.973 381 T CA -0.356 61.745 62.100 0.002 0.000 0.996 381 T CB 0.649 69.514 68.868 -0.006 0.000 0.927 381 T HN 0.434 nan 8.240 nan 0.000 0.456 382 I N 3.740 124.290 120.570 -0.034 0.000 2.406 382 I HA 0.520 4.690 4.170 0.000 0.000 0.290 382 I C 0.242 176.325 176.117 -0.056 0.000 0.999 382 I CA -0.725 60.527 61.300 -0.080 0.000 1.124 382 I CB 1.524 39.518 38.000 -0.010 0.000 1.289 382 I HN 0.345 nan 8.210 nan 0.000 0.441 383 R N 3.429 123.861 120.500 -0.114 0.000 2.837 383 R HA 0.810 5.150 4.340 0.000 0.000 0.271 383 R C -0.006 176.303 176.300 0.015 0.000 0.993 383 R CA -0.620 55.457 56.100 -0.037 0.000 0.931 383 R CB 2.113 32.386 30.300 -0.045 0.000 1.206 383 R HN 0.842 nan 8.270 nan 0.000 0.474 384 G N 0.518 109.364 108.800 0.078 0.000 2.693 384 G HA2 -0.252 3.708 3.960 0.000 0.000 0.226 384 G HA3 -0.252 3.708 3.960 0.000 0.000 0.226 384 G C -0.895 174.146 174.900 0.236 0.000 1.354 384 G CA -0.320 44.863 45.100 0.138 0.000 0.873 384 G HN 0.643 nan 8.290 nan 0.000 0.562 385 T N 0.456 115.137 114.554 0.212 0.000 2.812 385 T HA 0.651 5.001 4.350 0.000 0.000 0.282 385 T C -2.829 171.824 174.700 -0.077 0.000 0.990 385 T CA -1.275 60.886 62.100 0.101 0.000 0.960 385 T CB 2.320 71.207 68.868 0.032 0.000 0.948 385 T HN 0.524 nan 8.240 nan 0.000 0.438 386 P HA 0.258 nan 4.420 nan 0.000 0.264 386 P C 1.204 178.291 177.300 -0.354 0.000 1.183 386 P CA 1.095 63.676 63.100 -0.865 0.000 0.763 386 P CB 0.213 31.489 31.700 -0.707 0.000 0.807 387 G N 1.378 110.012 108.800 -0.278 0.000 2.176 387 G HA2 -0.215 3.746 3.960 0.000 0.000 0.253 387 G HA3 -0.215 3.746 3.960 0.000 0.000 0.253 387 G C -0.019 174.848 174.900 -0.053 0.000 0.979 387 G CA -0.186 44.842 45.100 -0.120 0.000 0.641 387 G HN 0.553 nan 8.290 nan 0.000 0.530 388 E N -1.005 119.176 120.200 -0.031 0.000 2.281 388 E HA 0.621 4.971 4.350 0.000 0.000 0.262 388 E C 0.955 177.589 176.600 0.056 0.000 0.933 388 E CA -1.154 55.255 56.400 0.015 0.000 0.809 388 E CB 1.207 30.917 29.700 0.016 0.000 1.242 388 E HN -0.031 nan 8.360 nan 0.000 0.418 389 L N 0.805 122.055 121.223 0.044 0.000 2.129 389 L HA -0.213 4.127 4.340 0.000 0.000 0.212 389 L C 2.420 179.327 176.870 0.061 0.000 1.087 389 L CA 2.175 57.042 54.840 0.046 0.000 0.757 389 L CB -1.055 41.021 42.059 0.029 0.000 0.896 389 L HN 0.727 nan 8.230 nan 0.000 0.434 390 T N -4.761 109.836 114.554 0.072 0.000 3.085 390 T HA -0.143 4.207 4.350 0.000 0.000 0.263 390 T C 0.706 175.473 174.700 0.111 0.000 1.127 390 T CA -0.093 62.051 62.100 0.072 0.000 1.103 390 T CB -0.603 68.304 68.868 0.065 0.000 0.921 390 T HN 0.107 nan 8.240 nan 0.000 0.510 391 Y N 2.523 122.822 120.300 -0.001 0.000 2.442 391 Y HA 0.450 5.000 4.550 0.000 0.000 0.330 391 Y C 0.121 176.020 175.900 -0.000 0.000 1.129 391 Y CA -0.805 57.295 58.100 -0.000 0.000 1.365 391 Y CB 0.567 39.025 38.460 -0.002 0.000 1.233 391 Y HN 0.152 nan 8.280 nan 0.000 0.529 392 S N 5.205 120.630 115.700 -0.458 0.000 2.619 392 S HA 0.711 5.181 4.470 0.000 0.000 0.280 392 S C -2.003 172.304 174.600 -0.488 0.000 1.150 392 S CA -0.681 57.306 58.200 -0.354 0.000 0.978 392 S CB 0.673 63.772 63.200 -0.169 0.000 1.041 392 S HN 0.483 nan 8.310 nan 0.000 0.485 393 V N 4.563 124.265 119.914 -0.353 0.000 2.487 393 V HA 0.781 4.901 4.120 0.000 0.000 0.298 393 V C 0.038 176.093 176.094 -0.064 0.000 1.028 393 V CA -0.474 61.698 62.300 -0.213 0.000 0.860 393 V CB 1.496 33.225 31.823 -0.155 0.000 0.991 393 V HN 1.023 nan 8.190 nan 0.000 0.427 394 T N 1.664 116.210 114.554 -0.013 0.000 2.883 394 T HA 0.858 5.208 4.350 0.000 0.000 0.301 394 T C -1.075 173.696 174.700 0.118 0.000 1.158 394 T CA -0.760 61.349 62.100 0.015 0.000 1.007 394 T CB 2.247 71.077 68.868 -0.063 0.000 1.186 394 T HN 0.841 nan 8.240 nan 0.000 0.499 395 Y N -1.749 118.538 120.300 -0.021 0.000 2.644 395 Y HA 0.776 5.326 4.550 0.000 0.000 0.338 395 Y C -0.777 175.112 175.900 -0.019 0.000 1.119 395 Y CA -1.327 56.763 58.100 -0.018 0.000 1.060 395 Y CB 0.816 39.272 38.460 -0.007 0.000 1.294 395 Y HN 0.630 nan 8.280 nan 0.000 0.472 396 T N 4.172 118.723 114.554 -0.006 0.000 2.727 396 T HA 0.370 4.720 4.350 0.000 0.000 0.298 396 T C -2.763 171.934 174.700 -0.006 0.000 0.942 396 T CA -1.263 60.785 62.100 -0.087 0.000 0.997 396 T CB 0.457 69.315 68.868 -0.016 0.000 0.917 396 T HN 0.344 nan 8.240 nan 0.000 0.487 397 P HA 0.257 nan 4.420 nan 0.000 0.267 397 P C 1.085 178.424 177.300 0.064 0.000 1.205 397 P CA 0.555 63.694 63.100 0.064 0.000 0.765 397 P CB 0.412 32.099 31.700 -0.021 0.000 0.828 398 G N 2.038 110.895 108.800 0.095 0.000 2.179 398 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 398 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 398 G C 0.445 175.358 174.900 0.021 0.000 0.977 398 G CA -0.006 45.122 45.100 0.047 0.000 0.641 398 G HN 0.858 nan 8.290 nan 0.000 0.533 399 A N 0.571 123.404 122.820 0.021 0.000 2.477 399 A HA 0.644 4.964 4.320 0.000 0.000 0.246 399 A C 1.674 179.245 177.584 -0.022 0.000 1.078 399 A CA 1.193 53.229 52.037 -0.001 0.000 0.770 399 A CB 0.346 19.347 19.000 0.001 0.000 1.011 399 A HN 1.580 nan 8.150 nan 0.000 0.494 400 S N 1.274 116.958 115.700 -0.027 0.000 2.461 400 S HA -0.128 4.342 4.470 0.000 0.000 0.228 400 S C 1.439 176.004 174.600 -0.058 0.000 1.005 400 S CA 1.262 59.439 58.200 -0.039 0.000 0.942 400 S CB -0.776 62.406 63.200 -0.030 0.000 0.776 400 S HN 0.997 nan 8.310 nan 0.000 0.514 401 T N 0.049 114.570 114.554 -0.055 0.000 3.072 401 T HA 0.084 4.434 4.350 0.000 0.000 0.266 401 T C 0.517 175.155 174.700 -0.103 0.000 1.127 401 T CA -0.063 61.995 62.100 -0.071 0.000 1.107 401 T CB -0.653 68.182 68.868 -0.054 0.000 0.910 401 T HN 0.216 nan 8.240 nan 0.000 0.513 402 N N 2.295 120.933 118.700 -0.103 0.000 2.458 402 N HA 0.130 4.870 4.740 0.000 0.000 0.258 402 N C 1.004 176.349 175.510 -0.275 0.000 1.219 402 N CA -0.197 52.757 53.050 -0.160 0.000 0.902 402 N CB 0.827 39.243 38.487 -0.119 0.000 1.076 402 N HN 0.073 nan 8.380 nan 0.000 0.455 403 K N 1.258 121.396 120.400 -0.437 0.000 2.288 403 K HA 0.003 4.323 4.320 0.000 0.000 0.201 403 K C 0.133 176.162 176.600 -0.951 0.000 1.048 403 K CA 1.184 57.046 56.287 -0.710 0.000 0.956 403 K CB -0.049 31.877 32.500 -0.957 0.000 0.746 403 K HN 0.580 nan 8.250 nan 0.000 0.461 404 H N -0.547 118.201 119.070 -0.537 0.000 2.797 404 H HA 0.336 4.892 4.556 0.000 0.000 0.372 404 H C -2.338 172.652 175.328 -0.563 0.000 1.168 404 H CA -2.515 53.049 56.048 -0.806 0.000 1.163 404 H CB 1.575 30.427 29.762 -1.517 0.000 1.778 404 H HN -0.153 nan 8.280 nan 0.000 0.551 405 P HA 0.035 nan 4.420 nan 0.000 0.274 405 P C 0.321 177.382 177.300 -0.399 0.000 1.246 405 P CA -0.271 62.603 63.100 -0.378 0.000 0.795 405 P CB 1.304 32.773 31.700 -0.385 0.000 1.006 406 D N 0.282 120.591 120.400 -0.151 0.000 2.133 406 D HA -0.161 4.479 4.640 0.000 0.000 0.195 406 D C 1.938 178.232 176.300 -0.010 0.000 0.997 406 D CA 1.397 55.389 54.000 -0.013 0.000 0.840 406 D CB -0.589 40.308 40.800 0.162 0.000 0.947 406 D HN 0.611 nan 8.370 nan 0.000 0.452 407 W N 0.398 121.763 121.300 0.109 0.000 2.338 407 W HA -0.175 4.485 4.660 0.000 0.000 0.304 407 W C 2.011 178.604 176.519 0.124 0.000 1.212 407 W CA 0.359 57.767 57.345 0.106 0.000 1.264 407 W CB -1.431 28.086 29.460 0.095 0.000 1.142 407 W HN 0.080 nan 8.180 nan 0.000 0.512 408 W N 3.451 124.265 121.300 -0.810 0.000 2.378 408 W HA -0.167 4.493 4.660 0.000 0.000 0.313 408 W C 1.943 178.203 176.519 -0.431 0.000 1.197 408 W CA 1.782 58.696 57.345 -0.719 0.000 1.304 408 W CB -1.102 27.647 29.460 -1.185 0.000 1.148 408 W HN -0.106 nan 8.180 nan 0.000 0.494 409 N N 0.980 119.586 118.700 -0.156 0.000 2.166 409 N HA -0.205 4.536 4.740 0.000 0.000 0.186 409 N C 1.523 176.745 175.510 -0.481 0.000 1.019 409 N CA 1.950 54.705 53.050 -0.492 0.000 0.856 409 N CB -0.644 37.127 38.487 -1.194 0.000 0.993 409 N HN 0.256 nan 8.380 nan 0.000 0.426 410 E N 1.398 121.466 120.200 -0.221 0.000 2.077 410 E HA -0.085 4.265 4.350 0.000 0.000 0.193 410 E C 1.615 178.273 176.600 0.097 0.000 0.989 410 E CA 1.331 57.794 56.400 0.105 0.000 0.800 410 E CB 0.064 29.890 29.700 0.210 0.000 0.746 410 E HN 0.268 nan 8.360 nan 0.000 0.452 411 K N -0.470 119.973 120.400 0.072 0.000 2.026 411 K HA -0.102 4.218 4.320 0.000 0.000 0.208 411 K C 2.141 178.763 176.600 0.037 0.000 1.048 411 K CA 1.478 57.801 56.287 0.060 0.000 0.929 411 K CB -0.186 32.336 32.500 0.036 0.000 0.713 411 K HN 0.028 nan 8.250 nan 0.000 0.439 412 V N 2.058 121.964 119.914 -0.014 0.000 2.307 412 V HA -0.243 3.877 4.120 0.000 0.000 0.245 412 V C 2.404 178.550 176.094 0.087 0.000 1.045 412 V CA 1.570 63.877 62.300 0.013 0.000 1.024 412 V CB -0.422 31.405 31.823 0.007 0.000 0.651 412 V HN 0.340 nan 8.190 nan 0.000 0.449 413 K N 0.353 120.800 120.400 0.079 0.000 2.044 413 K HA -0.254 4.066 4.320 0.000 0.000 0.210 413 K C 1.946 178.609 176.600 0.106 0.000 1.049 413 K CA 2.088 58.449 56.287 0.123 0.000 0.927 413 K CB -0.254 32.388 32.500 0.238 0.000 0.713 413 K HN 0.437 nan 8.250 nan 0.000 0.443 414 N N 0.130 118.898 118.700 0.113 0.000 2.216 414 N HA -0.145 4.595 4.740 0.000 0.000 0.183 414 N C 1.749 177.309 175.510 0.083 0.000 1.017 414 N CA 1.076 54.179 53.050 0.089 0.000 0.861 414 N CB -0.533 38.013 38.487 0.099 0.000 0.986 414 N HN 0.427 nan 8.380 nan 0.000 0.428 415 H N 0.906 120.006 119.070 0.051 0.000 2.321 415 H HA 0.074 4.630 4.556 0.000 0.000 0.300 415 H C 2.024 177.400 175.328 0.080 0.000 1.087 415 H CA 1.790 57.881 56.048 0.071 0.000 1.319 415 H CB -0.060 29.674 29.762 -0.048 0.000 1.379 415 H HN 0.085 nan 8.280 nan 0.000 0.501 416 M N -1.115 118.477 119.600 -0.013 0.000 2.229 416 M HA -0.102 4.378 4.480 0.000 0.000 0.264 416 M C 2.174 178.524 176.300 0.084 0.000 1.063 416 M CA 1.458 56.768 55.300 0.017 0.000 1.114 416 M CB -0.036 32.649 32.600 0.142 0.000 1.387 416 M HN 0.361 nan 8.290 nan 0.000 0.420 417 M N 0.259 119.887 119.600 0.047 0.000 2.236 417 M HA -0.092 4.388 4.480 0.000 0.000 0.266 417 M C 1.826 178.118 176.300 -0.015 0.000 1.070 417 M CA 1.840 57.181 55.300 0.068 0.000 1.137 417 M CB -0.057 32.557 32.600 0.023 0.000 1.378 417 M HN 0.136 nan 8.290 nan 0.000 0.426 418 Q N -1.172 118.537 119.800 -0.151 0.000 2.389 418 Q HA 0.005 4.345 4.340 0.000 0.000 0.204 418 Q C -0.166 175.466 176.000 -0.614 0.000 0.944 418 Q CA 0.629 56.217 55.803 -0.359 0.000 0.908 418 Q CB 0.320 28.800 28.738 -0.430 0.000 1.002 418 Q HN 0.514 nan 8.270 nan 0.000 0.493 419 H N 0.093 119.095 119.070 -0.113 0.000 2.379 419 H HA 0.193 4.749 4.556 0.000 0.000 0.229 419 H C 0.032 175.288 175.328 -0.120 0.000 1.423 419 H CA -0.091 55.898 56.048 -0.099 0.000 1.375 419 H CB 0.516 30.193 29.762 -0.143 0.000 1.592 419 H HN 0.243 nan 8.280 nan 0.000 0.507 420 Q N 0.611 120.395 119.800 -0.026 0.000 2.369 420 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 420 Q C 1.740 177.672 176.000 -0.113 0.000 0.963 420 Q CA 0.794 56.526 55.803 -0.118 0.000 0.894 420 Q CB 0.463 29.074 28.738 -0.211 0.000 0.965 420 Q HN 0.491 nan 8.270 nan 0.000 0.475 421 E N 1.185 121.373 120.200 -0.020 0.000 2.435 421 E HA -0.095 4.255 4.350 0.000 0.000 0.195 421 E C -0.386 176.243 176.600 0.049 0.000 1.029 421 E CA 0.459 56.863 56.400 0.006 0.000 0.865 421 E CB -0.011 29.711 29.700 0.037 0.000 0.833 421 E HN 0.150 nan 8.360 nan 0.000 0.510 422 D N 2.177 122.624 120.400 0.079 0.000 2.249 422 D HA 0.125 4.765 4.640 0.000 0.000 0.246 422 D C -1.545 174.805 176.300 0.084 0.000 1.114 422 D CA -2.085 51.990 54.000 0.126 0.000 0.854 422 D CB 1.547 42.459 40.800 0.187 0.000 1.132 422 D HN -0.153 nan 8.370 nan 0.000 0.461 423 P HA 0.090 nan 4.420 nan 0.000 0.249 423 P C -0.242 177.094 177.300 0.061 0.000 1.229 423 P CA 0.184 63.318 63.100 0.056 0.000 0.788 423 P CB 0.371 32.096 31.700 0.042 0.000 1.072 424 L N 1.652 122.919 121.223 0.073 0.000 2.334 424 L HA 0.382 4.722 4.340 0.000 0.000 0.273 424 L C -1.369 175.525 176.870 0.041 0.000 1.013 424 L CA -2.301 52.554 54.840 0.025 0.000 0.816 424 L CB 2.448 44.486 42.059 -0.036 0.000 1.278 424 L HN -0.311 nan 8.230 nan 0.000 0.431 425 P HA 0.082 nan 4.420 nan 0.000 0.251 425 P C 0.260 177.435 177.300 -0.209 0.000 1.223 425 P CA 0.526 63.632 63.100 0.010 0.000 0.796 425 P CB 0.490 32.203 31.700 0.021 0.000 1.068 426 I N 2.442 122.785 120.570 -0.379 0.000 2.416 426 I HA 0.197 4.367 4.170 0.000 0.000 0.288 426 I C -2.119 173.474 176.117 -0.874 0.000 1.051 426 I CA -2.703 58.306 61.300 -0.484 0.000 1.375 426 I CB 0.613 38.422 38.000 -0.318 0.000 1.407 426 I HN -0.233 nan 8.210 nan 0.000 0.516 427 P HA -0.023 nan 4.420 nan 0.000 0.266 427 P C 0.293 177.352 177.300 -0.401 0.000 1.195 427 P CA 0.061 62.814 63.100 -0.579 0.000 0.768 427 P CB 0.324 31.919 31.700 -0.176 0.000 0.838 428 F N 0.857 120.717 119.950 -0.150 0.000 2.202 428 F HA -0.127 4.400 4.527 0.000 0.000 0.301 428 F C 1.744 177.513 175.800 -0.052 0.000 1.082 428 F CA 1.564 59.508 58.000 -0.093 0.000 1.313 428 F CB -0.814 38.143 39.000 -0.071 0.000 1.024 428 F HN 0.408 nan 8.300 nan 0.000 0.495 429 E N -0.312 119.975 120.200 0.145 0.000 2.419 429 E HA -0.007 4.343 4.350 0.000 0.000 0.190 429 E C -0.245 176.379 176.600 0.040 0.000 1.040 429 E CA -0.226 56.231 56.400 0.094 0.000 0.900 429 E CB -0.188 29.570 29.700 0.097 0.000 1.054 429 E HN 0.173 nan 8.360 nan 0.000 0.462 430 D N 2.430 122.829 120.400 -0.001 0.000 2.417 430 D HA 0.040 4.680 4.640 0.000 0.000 0.250 430 D C -2.293 174.022 176.300 0.024 0.000 1.166 430 D CA -1.616 52.369 54.000 -0.026 0.000 0.881 430 D CB 0.850 41.591 40.800 -0.098 0.000 1.164 430 D HN -0.119 nan 8.370 nan 0.000 0.467 431 P HA 0.099 nan 4.420 nan 0.000 0.273 431 P C -0.375 177.034 177.300 0.183 0.000 1.250 431 P CA -0.448 62.746 63.100 0.156 0.000 0.793 431 P CB 0.363 32.171 31.700 0.180 0.000 1.011 432 E N 1.002 121.330 120.200 0.212 0.000 2.371 432 E HA 0.235 4.585 4.350 0.000 0.000 0.257 432 E C -2.509 174.124 176.600 0.055 0.000 1.134 432 E CA -2.011 54.439 56.400 0.083 0.000 0.919 432 E CB -1.020 28.691 29.700 0.018 0.000 1.025 432 E HN 0.205 nan 8.360 nan 0.000 0.438 433 P HA 0.086 nan 4.420 nan 0.000 0.272 433 P C -0.551 176.761 177.300 0.020 0.000 1.223 433 P CA 0.014 63.186 63.100 0.120 0.000 0.784 433 P CB 0.392 32.102 31.700 0.017 0.000 0.923 434 Q N 1.009 120.934 119.800 0.208 0.000 3.429 434 Q HA 0.312 4.652 4.340 0.000 0.000 0.237 434 Q C -1.170 174.919 176.000 0.148 0.000 0.932 434 Q CA -0.303 55.483 55.803 -0.029 0.000 0.731 434 Q CB 1.282 29.762 28.738 -0.431 0.000 1.383 434 Q HN 0.175 nan 8.270 nan 0.000 0.446 435 V N 0.757 120.700 119.914 0.049 0.000 2.581 435 V HA 0.728 4.848 4.120 0.000 0.000 0.303 435 V C 0.166 176.260 176.094 0.000 0.000 1.041 435 V CA -0.376 61.946 62.300 0.037 0.000 0.907 435 V CB 2.054 33.830 31.823 -0.079 0.000 0.994 435 V HN 0.502 nan 8.190 nan 0.000 0.442 436 T N 1.730 116.320 114.554 0.059 0.000 2.900 436 T HA 0.507 4.857 4.350 0.000 0.000 0.303 436 T C -0.908 173.756 174.700 -0.059 0.000 1.142 436 T CA -0.333 61.752 62.100 -0.025 0.000 1.007 436 T CB 1.928 70.764 68.868 -0.053 0.000 1.156 436 T HN 0.827 nan 8.240 nan 0.000 0.490 437 T N 4.307 118.688 114.554 -0.288 0.000 2.772 437 T HA 0.596 4.946 4.350 0.000 0.000 0.288 437 T C -0.039 174.520 174.700 -0.235 0.000 0.994 437 T CA -0.636 61.129 62.100 -0.559 0.000 0.951 437 T CB -0.171 67.899 68.868 -1.329 0.000 0.933 437 T HN 0.533 nan 8.240 nan 0.000 0.447 438 L N 4.314 125.473 121.223 -0.107 0.000 2.473 438 L HA 0.357 4.697 4.340 0.000 0.000 0.268 438 L C 0.788 177.664 176.870 0.010 0.000 1.215 438 L CA -0.859 53.999 54.840 0.030 0.000 0.823 438 L CB 0.161 42.234 42.059 0.024 0.000 1.099 438 L HN 0.624 nan 8.230 nan 0.000 0.483 439 F N 2.611 122.486 119.950 -0.125 0.000 2.623 439 F HA -0.059 4.468 4.527 0.000 0.000 0.386 439 F C 0.322 175.852 175.800 -0.450 0.000 1.068 439 F CA 0.580 58.406 58.000 -0.289 0.000 1.265 439 F CB 0.117 39.007 39.000 -0.184 0.000 1.026 439 F HN 0.387 nan 8.300 nan 0.000 0.568 440 Q N 6.583 125.890 119.800 -0.821 0.000 2.495 440 Q HA 0.272 4.612 4.340 0.000 0.000 0.287 440 Q C -1.972 173.607 176.000 -0.701 0.000 1.078 440 Q CA -1.800 53.617 55.803 -0.645 0.000 0.793 440 Q CB 1.374 29.611 28.738 -0.836 0.000 1.459 440 Q HN 0.243 nan 8.270 nan 0.000 0.422 441 P HA -0.205 nan 4.420 nan 0.000 0.216 441 P C 1.121 178.209 177.300 -0.353 0.000 1.154 441 P CA 2.168 65.106 63.100 -0.270 0.000 0.865 441 P CB 0.213 31.838 31.700 -0.125 0.000 0.789 442 S N -1.877 113.621 115.700 -0.337 0.000 2.562 442 S HA -0.087 4.383 4.470 0.000 0.000 0.221 442 S C 0.421 174.838 174.600 -0.305 0.000 0.975 442 S CA 0.122 58.195 58.200 -0.211 0.000 0.918 442 S CB -1.254 61.924 63.200 -0.037 0.000 0.772 442 S HN 0.438 nan 8.310 nan 0.000 0.531 443 H N -1.299 117.327 119.070 -0.740 0.000 2.596 443 H HA 0.447 5.003 4.556 0.000 0.000 0.240 443 H C -3.264 170.868 175.328 -1.994 0.000 1.406 443 H CA -1.723 53.480 56.048 -1.409 0.000 1.504 443 H CB 0.464 29.693 29.762 -0.888 0.000 1.688 443 H HN 0.058 nan 8.280 nan 0.000 0.546 444 P HA 0.092 nan 4.420 nan 0.000 0.225 444 P C -1.276 175.309 177.300 -1.191 0.000 1.813 444 P CA 0.151 62.090 63.100 -1.935 0.000 1.013 444 P CB -0.989 30.155 31.700 -0.926 0.000 1.961 445 W N -0.024 120.886 121.300 -0.650 0.000 3.213 445 W HA 0.505 5.165 4.660 0.000 0.000 0.318 445 W C -0.953 175.637 176.519 0.118 0.000 1.248 445 W CA -1.263 56.070 57.345 -0.021 0.000 1.187 445 W CB 0.058 29.552 29.460 0.057 0.000 1.403 445 W HN 0.018 nan 8.180 nan 0.000 0.556 446 H N 1.217 120.544 119.070 0.429 0.000 2.511 446 H HA 0.700 5.256 4.556 0.000 0.000 0.346 446 H C -0.137 175.334 175.328 0.237 0.000 1.128 446 H CA 0.499 56.700 56.048 0.254 0.000 1.342 446 H CB 1.416 31.282 29.762 0.174 0.000 1.470 446 H HN 0.571 nan 8.280 nan 0.000 0.546 447 T N 2.158 116.333 114.554 -0.632 0.000 2.893 447 T HA 0.509 4.859 4.350 0.000 0.000 0.293 447 T C -0.750 173.634 174.700 -0.528 0.000 1.027 447 T CA -1.137 60.642 62.100 -0.536 0.000 0.988 447 T CB 1.723 70.155 68.868 -0.727 0.000 1.043 447 T HN 0.670 nan 8.240 nan 0.000 0.461 448 Q N 1.532 121.230 119.800 -0.170 0.000 2.304 448 Q HA 0.589 4.929 4.340 0.000 0.000 0.270 448 Q C -1.241 174.628 176.000 -0.218 0.000 1.035 448 Q CA -0.648 54.968 55.803 -0.312 0.000 0.781 448 Q CB 2.701 31.137 28.738 -0.503 0.000 1.261 448 Q HN 0.699 nan 8.270 nan 0.000 0.444 449 I N 3.781 124.187 120.570 -0.273 0.000 2.563 449 I HA 0.350 4.520 4.170 0.000 0.000 0.276 449 I C -0.435 175.560 176.117 -0.203 0.000 1.074 449 I CA -0.205 60.827 61.300 -0.447 0.000 1.124 449 I CB 0.451 38.068 38.000 -0.639 0.000 1.225 449 I HN 0.775 nan 8.210 nan 0.000 0.482 450 H N 3.768 122.655 119.070 -0.304 0.000 3.150 450 H HA 0.647 5.203 4.556 0.000 0.000 0.270 450 H C -1.171 174.082 175.328 -0.125 0.000 1.573 450 H CA -1.336 54.602 56.048 -0.183 0.000 1.195 450 H CB 1.370 31.047 29.762 -0.142 0.000 1.874 450 H HN 0.088 nan 8.280 nan 0.000 0.691 451 R N 1.350 121.662 120.500 -0.312 0.000 2.575 451 R HA 0.274 4.614 4.340 0.000 0.000 0.293 451 R C -1.628 174.369 176.300 -0.505 0.000 0.983 451 R CA -0.625 55.259 56.100 -0.361 0.000 0.887 451 R CB 1.854 32.087 30.300 -0.111 0.000 1.184 451 R HN 0.905 nan 8.270 nan 0.000 0.445 452 D N 0.465 120.590 120.400 -0.459 0.000 2.601 452 D HA 0.385 5.025 4.640 0.000 0.000 0.230 452 D C -0.537 175.742 176.300 -0.035 0.000 1.106 452 D CA -0.699 53.155 54.000 -0.243 0.000 0.873 452 D CB 1.601 42.265 40.800 -0.227 0.000 1.515 452 D HN 0.489 nan 8.370 nan 0.000 0.468 453 A N 1.132 123.961 122.820 0.014 0.000 2.517 453 A HA 0.219 4.539 4.320 0.000 0.000 0.286 453 A C -0.711 176.944 177.584 0.118 0.000 0.908 453 A CA 0.564 52.657 52.037 0.094 0.000 1.089 453 A CB -1.097 17.985 19.000 0.136 0.000 0.754 453 A HN 0.507 nan 8.150 nan 0.000 0.410 454 F N 2.214 122.103 119.950 -0.102 0.000 2.591 454 F HA 0.505 5.032 4.527 0.000 0.000 0.309 454 F C 0.314 175.923 175.800 -0.318 0.000 1.098 454 F CA -0.321 57.511 58.000 -0.281 0.000 0.937 454 F CB 2.092 40.805 39.000 -0.478 0.000 1.250 454 F HN 0.421 nan 8.300 nan 0.000 0.447 455 S N 5.015 120.112 115.700 -1.005 0.000 2.485 455 S HA 0.333 4.803 4.470 0.000 0.000 0.312 455 S C -1.045 173.187 174.600 -0.613 0.000 1.102 455 S CA -0.221 57.594 58.200 -0.642 0.000 1.066 455 S CB -0.604 62.293 63.200 -0.504 0.000 1.102 455 S HN 0.430 nan 8.310 nan 0.000 0.519 456 Y N 2.849 123.161 120.300 0.020 0.000 2.402 456 Y HA 0.375 4.925 4.550 0.000 0.000 0.333 456 Y C 1.439 177.377 175.900 0.064 0.000 1.076 456 Y CA -0.048 58.151 58.100 0.165 0.000 1.299 456 Y CB 0.420 39.005 38.460 0.209 0.000 1.197 456 Y HN 0.687 nan 8.280 nan 0.000 0.517 457 G N 1.250 110.171 108.800 0.202 0.000 2.664 457 G HA2 0.251 4.211 3.960 0.000 0.000 0.242 457 G HA3 0.251 4.211 3.960 0.000 0.000 0.242 457 G C 0.900 175.885 174.900 0.142 0.000 1.225 457 G CA -0.061 45.116 45.100 0.128 0.000 0.849 457 G HN 0.898 nan 8.290 nan 0.000 0.581 458 A N 0.624 123.498 122.820 0.089 0.000 2.019 458 A HA 0.007 4.327 4.320 0.000 0.000 0.219 458 A C 2.475 180.101 177.584 0.071 0.000 1.164 458 A CA 1.698 53.779 52.037 0.073 0.000 0.644 458 A CB -0.418 18.611 19.000 0.048 0.000 0.805 458 A HN 0.579 nan 8.150 nan 0.000 0.449 459 V N -0.179 119.781 119.914 0.078 0.000 2.379 459 V HA -0.262 3.858 4.120 0.000 0.000 0.245 459 V C 2.582 178.726 176.094 0.083 0.000 1.044 459 V CA 2.316 64.658 62.300 0.070 0.000 1.036 459 V CB -0.532 31.330 31.823 0.066 0.000 0.664 459 V HN 0.706 nan 8.190 nan 0.000 0.453 460 Q N -0.893 118.987 119.800 0.134 0.000 2.167 460 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 460 Q C 2.128 178.168 176.000 0.067 0.000 0.970 460 Q CA 1.340 57.238 55.803 0.158 0.000 0.855 460 Q CB -0.186 28.760 28.738 0.346 0.000 0.911 460 Q HN 0.666 nan 8.270 nan 0.000 0.438 461 Q N 0.027 119.877 119.800 0.082 0.000 2.443 461 Q HA -0.115 4.225 4.340 0.000 0.000 0.213 461 Q C 1.937 177.931 176.000 -0.009 0.000 0.982 461 Q CA 0.802 56.611 55.803 0.010 0.000 0.894 461 Q CB -0.057 28.715 28.738 0.057 0.000 0.947 461 Q HN 0.170 nan 8.270 nan 0.000 0.480 462 S N -0.219 115.488 115.700 0.011 0.000 2.453 462 S HA -0.020 4.450 4.470 0.000 0.000 0.231 462 S C 0.763 175.358 174.600 -0.008 0.000 1.005 462 S CA 0.152 58.356 58.200 0.007 0.000 0.949 462 S CB 0.261 63.473 63.200 0.020 0.000 0.774 462 S HN 0.137 nan 8.310 nan 0.000 0.510 463 I N 2.823 123.378 120.570 -0.026 0.000 2.365 463 I HA 0.261 4.431 4.170 0.000 0.000 0.291 463 I C 0.389 176.465 176.117 -0.067 0.000 1.004 463 I CA -0.979 60.299 61.300 -0.036 0.000 1.311 463 I CB 0.818 38.801 38.000 -0.028 0.000 1.401 463 I HN 0.182 nan 8.210 nan 0.000 0.491 464 D N 3.673 124.051 120.400 -0.037 0.000 2.458 464 D HA -0.085 4.555 4.640 0.000 0.000 0.243 464 D C 1.120 177.381 176.300 -0.065 0.000 1.146 464 D CA 0.351 54.332 54.000 -0.031 0.000 0.877 464 D CB 1.148 41.952 40.800 0.007 0.000 1.176 464 D HN 0.583 nan 8.370 nan 0.000 0.461 465 S N 3.787 119.438 115.700 -0.083 0.000 2.400 465 S HA -0.176 4.294 4.470 0.000 0.000 0.232 465 S C 1.757 176.329 174.600 -0.046 0.000 1.025 465 S CA 1.078 59.213 58.200 -0.108 0.000 0.993 465 S CB 0.070 63.221 63.200 -0.082 0.000 0.808 465 S HN 0.508 nan 8.310 nan 0.000 0.478 466 R N 0.258 120.745 120.500 -0.020 0.000 2.193 466 R HA 0.037 4.377 4.340 0.000 0.000 0.229 466 R C 1.947 178.229 176.300 -0.030 0.000 1.110 466 R CA 1.225 57.309 56.100 -0.028 0.000 0.988 466 R CB -0.335 29.935 30.300 -0.051 0.000 0.871 466 R HN 0.433 nan 8.270 nan 0.000 0.458 467 L N 0.316 121.523 121.223 -0.026 0.000 2.418 467 L HA 0.102 4.442 4.340 0.000 0.000 0.218 467 L C 0.746 177.619 176.870 0.005 0.000 1.125 467 L CA 0.223 55.056 54.840 -0.012 0.000 0.835 467 L CB 0.046 42.098 42.059 -0.011 0.000 0.953 467 L HN 0.063 nan 8.230 nan 0.000 0.454 468 I N -0.089 120.480 120.570 -0.002 0.000 2.440 468 I HA 0.241 4.411 4.170 0.000 0.000 0.294 468 I C -0.545 175.595 176.117 0.038 0.000 0.995 468 I CA -0.371 60.944 61.300 0.026 0.000 1.306 468 I CB 1.800 39.806 38.000 0.009 0.000 1.407 468 I HN -0.309 nan 8.210 nan 0.000 0.501 469 V N 4.606 124.563 119.914 0.072 0.000 2.709 469 V HA 0.321 4.441 4.120 0.000 0.000 0.308 469 V C -0.902 175.201 176.094 0.016 0.000 1.062 469 V CA -0.846 61.463 62.300 0.015 0.000 0.901 469 V CB 2.148 33.988 31.823 0.028 0.000 1.003 469 V HN 0.586 nan 8.190 nan 0.000 0.425 470 D N 2.526 122.866 120.400 -0.100 0.000 2.210 470 D HA 0.468 5.108 4.640 0.000 0.000 0.249 470 D C -1.012 175.192 176.300 -0.161 0.000 1.062 470 D CA 0.088 54.057 54.000 -0.052 0.000 0.891 470 D CB 1.373 42.176 40.800 0.004 0.000 1.186 470 D HN 0.428 nan 8.370 nan 0.000 0.432 471 W N 1.410 122.655 121.300 -0.092 0.000 2.538 471 W HA 0.459 5.119 4.660 0.000 0.000 0.322 471 W C 0.249 176.777 176.519 0.015 0.000 1.028 471 W CA -0.839 56.498 57.345 -0.015 0.000 1.228 471 W CB 1.263 30.603 29.460 -0.201 0.000 1.356 471 W HN -0.078 nan 8.180 nan 0.000 0.452 472 R N 3.042 123.761 120.500 0.365 0.000 2.483 472 R HA 0.482 4.822 4.340 0.000 0.000 0.303 472 R C -1.610 174.913 176.300 0.372 0.000 0.987 472 R CA -0.830 55.401 56.100 0.218 0.000 0.881 472 R CB 1.537 31.955 30.300 0.197 0.000 1.177 472 R HN 0.184 nan 8.270 nan 0.000 0.451 473 F N 3.096 122.942 119.950 -0.173 0.000 2.482 473 F HA 0.513 5.040 4.527 0.000 0.000 0.331 473 F C -0.343 175.407 175.800 -0.084 0.000 1.115 473 F CA -1.467 56.528 58.000 -0.008 0.000 0.955 473 F CB 1.136 40.066 39.000 -0.118 0.000 1.136 473 F HN 0.295 nan 8.300 nan 0.000 0.452 474 F N 1.188 121.345 119.950 0.344 0.000 2.493 474 F HA 0.662 5.189 4.527 0.000 0.000 0.329 474 F C 0.636 176.655 175.800 0.366 0.000 1.126 474 F CA -1.083 57.114 58.000 0.329 0.000 0.937 474 F CB 1.666 40.909 39.000 0.405 0.000 1.146 474 F HN 0.522 nan 8.300 nan 0.000 0.442 475 G N 2.019 111.079 108.800 0.434 0.000 2.477 475 G HA2 0.626 4.586 3.960 0.000 0.000 0.304 475 G HA3 0.626 4.586 3.960 0.000 0.000 0.304 475 G C -0.918 174.179 174.900 0.329 0.000 1.175 475 G CA -1.037 44.297 45.100 0.390 0.000 0.907 475 G HN 0.710 nan 8.290 nan 0.000 0.509 476 R N -0.721 119.966 120.500 0.311 0.000 2.428 476 R HA 0.643 4.983 4.340 0.000 0.000 0.294 476 R C -0.986 175.407 176.300 0.155 0.000 1.000 476 R CA -0.552 55.647 56.100 0.164 0.000 0.960 476 R CB 1.335 31.744 30.300 0.182 0.000 1.076 476 R HN 0.256 nan 8.270 nan 0.000 0.475 477 T N 2.264 116.876 114.554 0.097 0.000 2.786 477 T HA 0.103 4.453 4.350 0.000 0.000 0.283 477 T C -0.698 174.076 174.700 0.123 0.000 0.992 477 T CA -0.616 61.595 62.100 0.186 0.000 0.954 477 T CB 1.239 70.290 68.868 0.306 0.000 0.934 477 T HN 0.688 nan 8.240 nan 0.000 0.440 478 E N 5.150 125.427 120.200 0.128 0.000 2.465 478 E HA 0.064 4.414 4.350 0.000 0.000 0.260 478 E C -2.111 174.562 176.600 0.122 0.000 0.980 478 E CA -1.435 55.030 56.400 0.108 0.000 0.927 478 E CB 0.496 30.253 29.700 0.095 0.000 0.934 478 E HN 0.192 nan 8.360 nan 0.000 0.459 479 P HA 0.099 nan 4.420 nan 0.000 0.271 479 P C -1.214 176.239 177.300 0.255 0.000 1.233 479 P CA 0.092 63.328 63.100 0.226 0.000 0.764 479 P CB 0.663 32.515 31.700 0.253 0.000 0.825 480 K N 2.687 123.180 120.400 0.156 0.000 2.378 480 K HA 0.175 4.495 4.320 0.000 0.000 0.252 480 K C 1.002 177.435 176.600 -0.278 0.000 0.931 480 K CA -0.727 55.572 56.287 0.020 0.000 0.794 480 K CB 2.262 34.729 32.500 -0.055 0.000 1.181 480 K HN 0.453 nan 8.250 nan 0.000 0.425 481 E N 2.167 122.033 120.200 -0.557 0.000 2.118 481 E HA -0.227 4.123 4.350 0.000 0.000 0.195 481 E C 1.044 177.375 176.600 -0.449 0.000 0.992 481 E CA 1.536 57.331 56.400 -1.009 0.000 0.804 481 E CB 0.476 29.827 29.700 -0.581 0.000 0.741 481 E HN 0.557 nan 8.360 nan 0.000 0.458 482 E N 0.394 120.444 120.200 -0.251 0.000 2.268 482 E HA -0.125 4.225 4.350 0.000 0.000 0.195 482 E C 0.032 176.568 176.600 -0.106 0.000 0.995 482 E CA 0.364 56.674 56.400 -0.150 0.000 0.836 482 E CB -0.310 29.319 29.700 -0.118 0.000 0.763 482 E HN 0.076 nan 8.360 nan 0.000 0.491 483 N N 2.121 120.746 118.700 -0.125 0.000 2.401 483 N HA 0.155 4.895 4.740 0.000 0.000 0.255 483 N C -0.694 174.876 175.510 0.100 0.000 1.110 483 N CA 0.237 53.271 53.050 -0.027 0.000 0.949 483 N CB 0.996 39.430 38.487 -0.088 0.000 1.110 483 N HN 0.139 nan 8.380 nan 0.000 0.490 484 K N 1.141 121.656 120.400 0.191 0.000 2.435 484 K HA 0.485 4.805 4.320 0.000 0.000 0.251 484 K C -1.120 175.637 176.600 0.262 0.000 0.954 484 K CA -0.950 55.468 56.287 0.217 0.000 0.820 484 K CB 2.403 35.039 32.500 0.227 0.000 1.292 484 K HN 0.171 nan 8.250 nan 0.000 0.436 485 L N 3.581 124.903 121.223 0.165 0.000 2.325 485 L HA 0.572 4.912 4.340 0.000 0.000 0.281 485 L C -1.355 175.446 176.870 -0.115 0.000 1.004 485 L CA -0.088 54.679 54.840 -0.122 0.000 0.823 485 L CB 0.630 42.619 42.059 -0.116 0.000 1.236 485 L HN 0.709 nan 8.230 nan 0.000 0.415 486 W N 3.608 124.627 121.300 -0.469 0.000 2.992 486 W HA 0.650 5.310 4.660 0.000 0.000 0.342 486 W C -2.175 173.938 176.519 -0.677 0.000 1.176 486 W CA -1.201 55.938 57.345 -0.344 0.000 1.118 486 W CB 0.925 30.318 29.460 -0.112 0.000 1.457 486 W HN 0.341 nan 8.180 nan 0.000 0.573 487 F N 1.545 121.667 119.950 0.287 0.000 2.529 487 F HA 0.344 4.872 4.527 0.000 0.000 0.320 487 F C 0.775 176.722 175.800 0.245 0.000 1.118 487 F CA -0.941 57.112 58.000 0.089 0.000 0.915 487 F CB 2.145 41.178 39.000 0.056 0.000 1.161 487 F HN 0.268 nan 8.300 nan 0.000 0.445 488 S N 1.028 116.869 115.700 0.235 0.000 2.562 488 S HA 0.063 4.534 4.470 0.000 0.000 0.281 488 S C 0.759 175.504 174.600 0.241 0.000 1.333 488 S CA -0.541 57.826 58.200 0.278 0.000 1.052 488 S CB 0.414 63.685 63.200 0.119 0.000 0.884 488 S HN 0.696 nan 8.310 nan 0.000 0.506 489 D N 2.950 123.481 120.400 0.218 0.000 2.340 489 D HA 0.081 4.721 4.640 0.000 0.000 0.220 489 D C 1.065 177.429 176.300 0.106 0.000 1.039 489 D CA 0.533 54.618 54.000 0.141 0.000 0.866 489 D CB 0.138 41.006 40.800 0.112 0.000 0.913 489 D HN 0.528 nan 8.370 nan 0.000 0.523 490 K N -0.331 120.135 120.400 0.110 0.000 2.362 490 K HA 0.135 4.455 4.320 0.000 0.000 0.203 490 K C 0.198 176.842 176.600 0.074 0.000 1.198 490 K CA -0.206 56.130 56.287 0.082 0.000 0.908 490 K CB 0.767 33.315 32.500 0.080 0.000 1.236 490 K HN -0.052 nan 8.250 nan 0.000 0.487 491 I N 3.343 123.960 120.570 0.077 0.000 2.519 491 I HA 0.097 4.267 4.170 0.000 0.000 0.287 491 I C 0.441 176.596 176.117 0.062 0.000 1.047 491 I CA 0.113 61.447 61.300 0.057 0.000 1.381 491 I CB 1.054 39.076 38.000 0.037 0.000 1.417 491 I HN 0.260 nan 8.210 nan 0.000 0.540 492 T N 1.159 115.746 114.554 0.055 0.000 2.916 492 T HA 0.576 4.926 4.350 0.000 0.000 0.292 492 T C -0.415 174.323 174.700 0.063 0.000 1.055 492 T CA -0.939 61.202 62.100 0.068 0.000 1.009 492 T CB 2.432 71.337 68.868 0.063 0.000 1.118 492 T HN 0.556 nan 8.240 nan 0.000 0.497 493 D N 0.545 121.000 120.400 0.091 0.000 2.507 493 D HA 0.498 5.138 4.640 0.000 0.000 0.280 493 D C 1.433 177.780 176.300 0.078 0.000 1.219 493 D CA -0.560 53.499 54.000 0.100 0.000 1.085 493 D CB 0.059 40.956 40.800 0.162 0.000 1.134 493 D HN 0.654 nan 8.370 nan 0.000 0.583 494 A N -1.555 121.307 122.820 0.071 0.000 2.167 494 A HA -0.025 4.295 4.320 0.000 0.000 0.214 494 A C 0.932 178.356 177.584 -0.267 0.000 1.151 494 A CA 0.519 52.500 52.037 -0.092 0.000 0.735 494 A CB -0.867 18.051 19.000 -0.136 0.000 0.802 494 A HN 0.517 nan 8.150 nan 0.000 0.467 495 Y N -0.641 119.681 120.300 0.037 0.000 2.625 495 Y HA 0.206 4.756 4.550 0.000 0.000 0.285 495 Y C 0.578 176.508 175.900 0.051 0.000 1.168 495 Y CA -0.289 57.834 58.100 0.038 0.000 1.250 495 Y CB -0.451 38.019 38.460 0.015 0.000 1.130 495 Y HN 0.445 nan 8.280 nan 0.000 0.526 496 N N -0.456 118.316 118.700 0.120 0.000 2.714 496 N HA -0.183 4.557 4.740 0.000 0.000 0.250 496 N C -0.602 174.969 175.510 0.101 0.000 1.117 496 N CA 0.662 53.768 53.050 0.093 0.000 0.719 496 N CB -0.555 37.977 38.487 0.075 0.000 1.081 496 N HN 0.174 nan 8.380 nan 0.000 0.557 497 M N -0.431 119.245 119.600 0.127 0.000 2.598 497 M HA 0.430 4.910 4.480 0.000 0.000 0.317 497 M C -2.134 174.233 176.300 0.111 0.000 1.201 497 M CA -2.110 53.252 55.300 0.103 0.000 0.971 497 M CB 0.621 33.288 32.600 0.111 0.000 1.657 497 M HN -0.296 nan 8.290 nan 0.000 0.470 498 P HA 0.009 nan 4.420 nan 0.000 0.263 498 P C -0.687 176.768 177.300 0.258 0.000 1.195 498 P CA 0.050 63.245 63.100 0.158 0.000 0.762 498 P CB 0.259 32.051 31.700 0.154 0.000 0.799 499 Q N 7.222 127.119 119.800 0.163 0.000 2.286 499 Q HA 0.159 4.499 4.340 0.000 0.000 0.267 499 Q C -2.243 173.717 176.000 -0.066 0.000 1.028 499 Q CA -1.974 53.871 55.803 0.070 0.000 0.901 499 Q CB -0.173 28.558 28.738 -0.012 0.000 1.183 499 Q HN 0.295 nan 8.270 nan 0.000 0.392 500 P HA 0.094 nan 4.420 nan 0.000 0.271 500 P C -1.023 175.765 177.300 -0.853 0.000 1.218 500 P CA -0.112 62.521 63.100 -0.778 0.000 0.780 500 P CB 0.969 32.301 31.700 -0.614 0.000 0.901 501 T N 2.637 116.458 114.554 -1.222 0.000 2.971 501 T HA 0.481 4.831 4.350 0.000 0.000 0.304 501 T C -0.711 173.300 174.700 -1.148 0.000 1.038 501 T CA -0.102 61.294 62.100 -1.175 0.000 1.007 501 T CB 0.460 68.308 68.868 -1.701 0.000 1.055 501 T HN 0.057 nan 8.240 nan 0.000 0.451 502 F N 1.926 121.598 119.950 -0.463 0.000 2.425 502 F HA 0.572 5.099 4.527 0.000 0.000 0.331 502 F C 0.591 176.350 175.800 -0.069 0.000 1.085 502 F CA -0.963 56.893 58.000 -0.239 0.000 1.028 502 F CB 1.220 40.127 39.000 -0.154 0.000 1.177 502 F HN 0.396 nan 8.300 nan 0.000 0.487 503 D N 3.047 123.630 120.400 0.305 0.000 2.375 503 D HA 0.219 4.859 4.640 0.000 0.000 0.259 503 D C -1.804 174.636 176.300 0.234 0.000 1.235 503 D CA -0.074 54.084 54.000 0.263 0.000 0.924 503 D CB 0.350 41.335 40.800 0.308 0.000 1.143 503 D HN 0.284 nan 8.370 nan 0.000 0.529 504 F N 3.070 123.018 119.950 -0.004 0.000 2.569 504 F HA 0.619 5.146 4.527 0.000 0.000 0.312 504 F C -1.192 174.505 175.800 -0.171 0.000 1.109 504 F CA -0.596 57.334 58.000 -0.117 0.000 0.919 504 F CB 1.425 40.287 39.000 -0.230 0.000 1.211 504 F HN 0.006 nan 8.300 nan 0.000 0.446 505 R N 4.238 124.187 120.500 -0.919 0.000 2.698 505 R HA 0.352 4.693 4.340 0.000 0.000 0.275 505 R C -1.672 174.007 176.300 -1.035 0.000 1.001 505 R CA -0.956 54.753 56.100 -0.652 0.000 0.896 505 R CB 1.676 31.799 30.300 -0.295 0.000 1.218 505 R HN 0.598 nan 8.270 nan 0.000 0.462 506 F N 3.054 122.793 119.950 -0.353 0.000 2.543 506 F HA 0.186 4.713 4.527 0.000 0.000 0.375 506 F C -1.245 174.430 175.800 -0.209 0.000 1.075 506 F CA -1.077 56.794 58.000 -0.215 0.000 1.225 506 F CB -0.080 38.920 39.000 -0.000 0.000 1.099 506 F HN 0.148 nan 8.300 nan 0.000 0.561 507 P HA 0.103 nan 4.420 nan 0.000 0.266 507 P C -0.613 176.699 177.300 0.021 0.000 1.195 507 P CA -0.224 62.855 63.100 -0.036 0.000 0.768 507 P CB 0.493 32.187 31.700 -0.011 0.000 0.838 508 A N 2.589 125.407 122.820 -0.004 0.000 2.448 508 A HA 0.503 4.823 4.320 0.000 0.000 0.239 508 A C 1.128 178.726 177.584 0.022 0.000 1.080 508 A CA 0.971 53.012 52.037 0.007 0.000 0.779 508 A CB -1.049 17.948 19.000 -0.005 0.000 1.026 508 A HN 0.853 nan 8.150 nan 0.000 0.499 509 G N 0.323 109.138 108.800 0.026 0.000 2.475 509 G HA2 -0.228 3.732 3.960 0.000 0.000 0.223 509 G HA3 -0.228 3.732 3.960 0.000 0.000 0.223 509 G C 0.993 175.923 174.900 0.050 0.000 1.201 509 G CA 0.632 45.753 45.100 0.035 0.000 0.962 509 G HN 1.025 nan 8.290 nan 0.000 0.586 510 R N -0.124 120.412 120.500 0.060 0.000 2.103 510 R HA -0.101 4.239 4.340 0.000 0.000 0.242 510 R C 2.754 179.111 176.300 0.095 0.000 1.142 510 R CA 2.763 58.909 56.100 0.076 0.000 0.960 510 R CB -0.891 29.456 30.300 0.078 0.000 0.858 510 R HN 0.618 nan 8.270 nan 0.000 0.439 511 T N -0.040 114.573 114.554 0.098 0.000 2.708 511 T HA -0.096 4.254 4.350 0.000 0.000 0.266 511 T C 1.911 176.667 174.700 0.093 0.000 1.037 511 T CA 1.789 63.963 62.100 0.123 0.000 1.146 511 T CB -0.137 68.824 68.868 0.155 0.000 0.865 511 T HN 0.280 nan 8.240 nan 0.000 0.435 512 S N 0.575 116.313 115.700 0.063 0.000 2.371 512 S HA -0.012 4.458 4.470 0.000 0.000 0.224 512 S C 2.018 176.631 174.600 0.021 0.000 1.029 512 S CA 0.838 59.046 58.200 0.013 0.000 0.978 512 S CB -0.184 63.018 63.200 0.003 0.000 0.833 512 S HN 0.463 nan 8.310 nan 0.000 0.466 513 K N 1.356 121.784 120.400 0.047 0.000 2.032 513 K HA -0.161 4.159 4.320 0.000 0.000 0.209 513 K C 1.890 178.549 176.600 0.098 0.000 1.048 513 K CA 1.510 57.834 56.287 0.061 0.000 0.927 513 K CB -0.142 32.397 32.500 0.066 0.000 0.712 513 K HN 0.378 nan 8.250 nan 0.000 0.441 514 E N -0.139 120.144 120.200 0.138 0.000 2.110 514 E HA -0.175 4.175 4.350 0.000 0.000 0.193 514 E C 1.966 178.666 176.600 0.166 0.000 0.988 514 E CA 0.950 57.492 56.400 0.237 0.000 0.804 514 E CB -0.099 29.770 29.700 0.282 0.000 0.745 514 E HN 0.441 nan 8.360 nan 0.000 0.458 515 A N 1.361 124.245 122.820 0.107 0.000 1.902 515 A HA -0.249 4.071 4.320 0.000 0.000 0.217 515 A C 2.075 179.734 177.584 0.124 0.000 1.181 515 A CA 1.820 53.917 52.037 0.099 0.000 0.623 515 A CB -0.356 18.654 19.000 0.017 0.000 0.818 515 A HN 0.149 nan 8.150 nan 0.000 0.443 516 E N 0.346 120.600 120.200 0.089 0.000 2.107 516 E HA -0.130 4.220 4.350 0.000 0.000 0.191 516 E C 1.265 177.851 176.600 -0.023 0.000 0.982 516 E CA 1.397 57.849 56.400 0.087 0.000 0.809 516 E CB -0.253 29.474 29.700 0.045 0.000 0.756 516 E HN 0.500 nan 8.360 nan 0.000 0.459 517 D N -0.037 120.346 120.400 -0.028 0.000 2.144 517 D HA -0.169 4.471 4.640 0.000 0.000 0.199 517 D C 1.881 177.919 176.300 -0.436 0.000 0.984 517 D CA 1.112 55.073 54.000 -0.064 0.000 0.834 517 D CB -0.307 40.587 40.800 0.157 0.000 0.955 517 D HN 0.314 nan 8.370 nan 0.000 0.465 518 M N -0.181 118.945 119.600 -0.790 0.000 2.080 518 M HA -0.224 4.256 4.480 0.000 0.000 0.260 518 M C 2.068 177.937 176.300 -0.718 0.000 1.068 518 M CA 1.324 55.802 55.300 -1.370 0.000 1.109 518 M CB -0.013 32.056 32.600 -0.886 0.000 1.342 518 M HN -0.016 nan 8.290 nan 0.000 0.405 519 M N 0.304 119.619 119.600 -0.476 0.000 2.080 519 M HA -0.167 4.313 4.480 0.000 0.000 0.260 519 M C 1.796 177.879 176.300 -0.361 0.000 1.068 519 M CA 2.454 57.474 55.300 -0.468 0.000 1.109 519 M CB -1.029 31.356 32.600 -0.357 0.000 1.342 519 M HN 0.259 nan 8.290 nan 0.000 0.405 520 T N 0.079 114.489 114.554 -0.240 0.000 2.746 520 T HA -0.168 4.182 4.350 0.000 0.000 0.267 520 T C 1.473 176.096 174.700 -0.128 0.000 1.039 520 T CA 1.810 63.823 62.100 -0.145 0.000 1.142 520 T CB -0.603 68.226 68.868 -0.066 0.000 0.866 520 T HN 0.558 nan 8.240 nan 0.000 0.444 521 D N 0.565 120.881 120.400 -0.140 0.000 2.123 521 D HA -0.084 4.556 4.640 0.000 0.000 0.196 521 D C 2.071 178.367 176.300 -0.006 0.000 0.992 521 D CA 0.946 54.979 54.000 0.054 0.000 0.833 521 D CB -0.223 40.710 40.800 0.223 0.000 0.954 521 D HN 0.294 nan 8.370 nan 0.000 0.455 522 M N -0.471 118.882 119.600 -0.411 0.000 2.117 522 M HA -0.178 4.302 4.480 0.000 0.000 0.262 522 M C 1.952 177.959 176.300 -0.488 0.000 1.065 522 M CA 1.371 56.151 55.300 -0.867 0.000 1.114 522 M CB -0.164 31.633 32.600 -1.339 0.000 1.361 522 M HN 0.204 nan 8.290 nan 0.000 0.408 523 C N -0.356 118.756 119.300 -0.313 0.000 2.429 523 C HA -0.107 4.353 4.460 0.000 0.000 0.277 523 C C 2.667 177.566 174.990 -0.151 0.000 1.262 523 C CA 0.837 59.781 59.018 -0.122 0.000 1.733 523 C CB -1.012 26.710 27.740 -0.030 0.000 2.010 523 C HN 0.503 nan 8.230 nan 0.000 0.483 524 V N 0.544 120.397 119.914 -0.100 0.000 2.307 524 V HA -0.267 3.853 4.120 0.000 0.000 0.245 524 V C 2.399 178.471 176.094 -0.037 0.000 1.045 524 V CA 2.210 64.481 62.300 -0.049 0.000 1.024 524 V CB -0.643 31.203 31.823 0.037 0.000 0.651 524 V HN 0.589 nan 8.190 nan 0.000 0.449 525 M N 0.728 120.348 119.600 0.035 0.000 2.132 525 M HA -0.146 4.335 4.480 0.000 0.000 0.263 525 M C 2.417 178.610 176.300 -0.178 0.000 1.065 525 M CA 2.237 57.642 55.300 0.175 0.000 1.122 525 M CB -0.162 32.712 32.600 0.458 0.000 1.365 525 M HN 0.539 nan 8.290 nan 0.000 0.411 526 S N 0.422 115.694 115.700 -0.713 0.000 2.423 526 S HA -0.007 4.463 4.470 0.000 0.000 0.231 526 S C 1.959 176.160 174.600 -0.665 0.000 1.014 526 S CA 0.832 58.183 58.200 -1.415 0.000 0.965 526 S CB -0.759 61.312 63.200 -1.882 0.000 0.785 526 S HN 0.559 nan 8.310 nan 0.000 0.495 527 A N 2.040 124.579 122.820 -0.470 0.000 2.070 527 A HA -0.010 4.310 4.320 0.000 0.000 0.220 527 A C 2.149 179.603 177.584 -0.217 0.000 1.159 527 A CA 1.326 53.141 52.037 -0.371 0.000 0.656 527 A CB -0.528 18.282 19.000 -0.317 0.000 0.800 527 A HN 0.639 nan 8.150 nan 0.000 0.453 528 K N -0.659 119.658 120.400 -0.138 0.000 2.288 528 K HA 0.032 4.352 4.320 0.000 0.000 0.201 528 K C 1.189 177.782 176.600 -0.013 0.000 1.048 528 K CA 0.778 57.032 56.287 -0.054 0.000 0.956 528 K CB -0.000 32.506 32.500 0.010 0.000 0.746 528 K HN 0.398 nan 8.250 nan 0.000 0.461 529 I N -0.618 119.959 120.570 0.012 0.000 2.810 529 I HA 0.149 4.319 4.170 0.000 0.000 0.262 529 I C 1.125 177.252 176.117 0.017 0.000 1.131 529 I CA 0.613 61.967 61.300 0.089 0.000 1.453 529 I CB -0.137 38.058 38.000 0.324 0.000 1.161 529 I HN 0.117 nan 8.210 nan 0.000 0.444 530 G N -0.689 108.065 108.800 -0.076 0.000 2.328 530 G HA2 0.444 4.404 3.960 0.000 0.000 0.295 530 G HA3 0.444 4.404 3.960 0.000 0.000 0.295 530 G C -0.558 174.190 174.900 -0.253 0.000 1.413 530 G CA -0.211 44.819 45.100 -0.117 0.000 0.817 530 G HN 0.294 nan 8.290 nan 0.000 0.546 531 G N -1.102 107.547 108.800 -0.252 0.000 2.606 531 G HA2 0.529 4.489 3.960 0.000 0.000 0.252 531 G HA3 0.529 4.489 3.960 0.000 0.000 0.252 531 G C -0.220 174.492 174.900 -0.314 0.000 1.206 531 G CA -0.436 44.428 45.100 -0.393 0.000 0.861 531 G HN 0.455 nan 8.290 nan 0.000 0.561 532 F N -0.756 119.101 119.950 -0.155 0.000 2.506 532 F HA 0.221 4.748 4.527 0.000 0.000 0.351 532 F C 0.713 176.455 175.800 -0.097 0.000 1.136 532 F CA -0.796 57.106 58.000 -0.163 0.000 1.298 532 F CB 0.733 39.628 39.000 -0.175 0.000 1.145 532 F HN 0.191 nan 8.300 nan 0.000 0.593 533 L N 5.678 126.977 121.223 0.126 0.000 2.361 533 L HA 0.403 4.743 4.340 0.000 0.000 0.278 533 L C -2.438 174.485 176.870 0.088 0.000 1.113 533 L CA -1.864 53.026 54.840 0.084 0.000 0.849 533 L CB 0.027 42.132 42.059 0.077 0.000 1.155 533 L HN 0.274 nan 8.230 nan 0.000 0.452 534 P HA 0.185 nan 4.420 nan 0.000 0.264 534 P C 0.636 177.989 177.300 0.088 0.000 1.183 534 P CA 1.094 64.237 63.100 0.072 0.000 0.763 534 P CB 0.668 32.404 31.700 0.060 0.000 0.807 535 G N 1.911 110.757 108.800 0.077 0.000 2.225 535 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 535 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 535 G C 0.468 175.454 174.900 0.144 0.000 0.988 535 G CA 0.240 45.404 45.100 0.107 0.000 0.625 535 G HN 0.528 nan 8.290 nan 0.000 0.527 536 S N 0.734 116.494 115.700 0.100 0.000 2.526 536 S HA 0.521 4.991 4.470 0.000 0.000 0.220 536 S C 0.401 174.931 174.600 -0.117 0.000 1.159 536 S CA -0.547 57.706 58.200 0.088 0.000 1.196 536 S CB 0.293 63.521 63.200 0.047 0.000 1.225 536 S HN 0.468 nan 8.310 nan 0.000 0.432 537 L N 2.541 123.682 121.223 -0.137 0.000 2.453 537 L HA 0.378 4.718 4.340 0.000 0.000 0.261 537 L C -2.005 174.575 176.870 -0.483 0.000 1.179 537 L CA -2.294 52.325 54.840 -0.369 0.000 0.813 537 L CB -0.018 41.890 42.059 -0.253 0.000 1.110 537 L HN 0.080 nan 8.230 nan 0.000 0.466 538 P HA -0.017 nan 4.420 nan 0.000 0.263 538 P C -1.429 175.637 177.300 -0.389 0.000 1.195 538 P CA 0.197 62.896 63.100 -0.669 0.000 0.762 538 P CB 0.404 31.607 31.700 -0.828 0.000 0.799 539 Q N 1.844 121.461 119.800 -0.306 0.000 2.435 539 Q HA 0.488 4.828 4.340 0.000 0.000 0.282 539 Q C -1.402 174.458 176.000 -0.234 0.000 1.020 539 Q CA -0.919 54.785 55.803 -0.164 0.000 0.820 539 Q CB 0.773 29.493 28.738 -0.031 0.000 1.436 539 Q HN 0.103 nan 8.270 nan 0.000 0.395 540 F N 1.470 121.366 119.950 -0.089 0.000 2.412 540 F HA 0.292 4.819 4.527 0.000 0.000 0.348 540 F C 0.648 176.417 175.800 -0.052 0.000 1.102 540 F CA -0.387 57.560 58.000 -0.087 0.000 1.196 540 F CB 0.940 39.877 39.000 -0.104 0.000 1.144 540 F HN 0.390 nan 8.300 nan 0.000 0.541 541 M N 1.983 121.633 119.600 0.084 0.000 2.228 541 M HA 0.094 4.574 4.480 0.000 0.000 0.326 541 M C 0.338 176.679 176.300 0.069 0.000 1.122 541 M CA -0.413 54.906 55.300 0.032 0.000 1.161 541 M CB 0.564 33.141 32.600 -0.039 0.000 1.437 541 M HN 0.640 nan 8.290 nan 0.000 0.465 542 E N 3.132 123.346 120.200 0.024 0.000 2.452 542 E HA 0.056 4.407 4.350 0.000 0.000 0.261 542 E C -2.276 174.344 176.600 0.033 0.000 0.987 542 E CA -1.247 55.167 56.400 0.024 0.000 0.926 542 E CB 0.233 29.924 29.700 -0.016 0.000 0.934 542 E HN 0.219 nan 8.360 nan 0.000 0.452 543 P HA 0.056 nan 4.420 nan 0.000 0.262 543 P C 0.365 177.596 177.300 -0.116 0.000 1.199 543 P CA 1.171 64.302 63.100 0.053 0.000 0.763 543 P CB 0.703 32.415 31.700 0.021 0.000 0.790 544 G N 2.664 111.400 108.800 -0.106 0.000 2.213 544 G HA2 -0.303 3.657 3.960 0.000 0.000 0.226 544 G HA3 -0.303 3.657 3.960 0.000 0.000 0.226 544 G C 0.722 175.574 174.900 -0.080 0.000 0.992 544 G CA 0.128 45.126 45.100 -0.171 0.000 0.632 544 G HN 0.517 nan 8.290 nan 0.000 0.511 545 L N 1.209 122.400 121.223 -0.052 0.000 2.131 545 L HA 0.179 4.520 4.340 0.000 0.000 0.210 545 L C 2.836 179.688 176.870 -0.030 0.000 1.092 545 L CA 2.445 57.258 54.840 -0.044 0.000 0.759 545 L CB -0.347 41.679 42.059 -0.055 0.000 0.903 545 L HN 0.518 nan 8.230 nan 0.000 0.435 546 V N 0.191 120.091 119.914 -0.024 0.000 2.546 546 V HA -0.239 3.881 4.120 0.000 0.000 0.254 546 V C 1.542 177.554 176.094 -0.137 0.000 1.076 546 V CA 1.452 63.724 62.300 -0.046 0.000 1.087 546 V CB -0.419 31.424 31.823 0.033 0.000 0.674 546 V HN 0.506 nan 8.190 nan 0.000 0.470 547 L N 0.113 121.321 121.223 -0.026 0.000 3.739 547 L HA -0.257 4.083 4.340 0.000 0.000 0.442 547 L C 0.293 177.285 176.870 0.203 0.000 1.241 547 L CA 0.970 55.852 54.840 0.069 0.000 0.819 547 L CB -2.466 39.666 42.059 0.122 0.000 1.679 547 L HN 0.591 nan 8.230 nan 0.000 0.889 548 H N -0.674 118.512 119.070 0.194 0.000 2.481 548 H HA 0.306 4.862 4.556 0.000 0.000 0.273 548 H C 0.478 175.953 175.328 0.246 0.000 1.145 548 H CA -1.139 55.064 56.048 0.258 0.000 0.964 548 H CB 0.667 30.636 29.762 0.344 0.000 1.722 548 H HN 0.224 nan 8.280 nan 0.000 0.573 549 L N 1.913 123.287 121.223 0.250 0.000 2.540 549 L HA 0.181 4.521 4.340 0.000 0.000 0.276 549 L C 0.643 177.646 176.870 0.221 0.000 1.212 549 L CA 0.797 55.732 54.840 0.158 0.000 0.893 549 L CB 0.299 42.416 42.059 0.097 0.000 1.138 549 L HN 0.329 nan 8.230 nan 0.000 0.491 550 G N 1.911 110.844 108.800 0.222 0.000 2.680 550 G HA2 0.534 4.494 3.960 0.000 0.000 0.290 550 G HA3 0.534 4.494 3.960 0.000 0.000 0.290 550 G C 0.270 175.271 174.900 0.169 0.000 1.355 550 G CA -0.274 44.983 45.100 0.261 0.000 0.903 550 G HN 1.277 nan 8.290 nan 0.000 0.474 551 G N -0.997 107.871 108.800 0.113 0.000 2.148 551 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 551 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 551 G C 1.285 176.242 174.900 0.095 0.000 0.981 551 G CA 1.566 46.734 45.100 0.114 0.000 0.670 551 G HN 1.861 nan 8.290 nan 0.000 0.528 552 T N -2.105 112.456 114.554 0.011 0.000 2.995 552 T HA 0.136 4.486 4.350 0.000 0.000 0.269 552 T C 1.056 175.836 174.700 0.134 0.000 1.091 552 T CA 1.808 63.960 62.100 0.087 0.000 1.128 552 T CB -0.255 68.680 68.868 0.110 0.000 0.891 552 T HN 1.468 nan 8.240 nan 0.000 0.492 553 H N -0.102 119.041 119.070 0.121 0.000 2.597 553 H HA 0.471 5.027 4.556 0.000 0.000 0.225 553 H C -0.121 175.247 175.328 0.067 0.000 1.422 553 H CA -1.353 54.741 56.048 0.076 0.000 1.335 553 H CB -0.282 29.489 29.762 0.015 0.000 1.783 553 H HN 0.346 nan 8.280 nan 0.000 0.513 554 R N 0.795 121.376 120.500 0.135 0.000 2.582 554 R HA 0.332 4.673 4.340 0.000 0.000 0.271 554 R C -0.320 176.034 176.300 0.091 0.000 1.078 554 R CA -0.771 55.379 56.100 0.085 0.000 1.127 554 R CB 1.045 31.388 30.300 0.072 0.000 1.038 554 R HN 0.471 nan 8.270 nan 0.000 0.500 555 M N 1.289 120.919 119.600 0.050 0.000 2.274 555 M HA 0.443 4.923 4.480 0.000 0.000 0.344 555 M C -0.491 175.802 176.300 -0.013 0.000 1.161 555 M CA 0.283 55.588 55.300 0.008 0.000 1.126 555 M CB 1.518 34.100 32.600 -0.028 0.000 1.522 555 M HN 0.951 nan 8.290 nan 0.000 0.461 556 G N 1.976 110.776 108.800 -0.000 0.000 2.550 556 G HA2 0.400 4.360 3.960 0.000 0.000 0.293 556 G HA3 0.400 4.360 3.960 0.000 0.000 0.293 556 G C -0.890 174.003 174.900 -0.012 0.000 1.402 556 G CA -0.715 44.335 45.100 -0.083 0.000 0.784 556 G HN 0.679 nan 8.290 nan 0.000 0.482 557 F N -0.006 120.047 119.950 0.172 0.000 2.163 557 F HA 0.231 4.758 4.527 0.000 0.000 0.297 557 F C 1.169 177.096 175.800 0.211 0.000 1.094 557 F CA 1.202 59.304 58.000 0.171 0.000 1.290 557 F CB 0.321 39.378 39.000 0.095 0.000 1.017 557 F HN 0.397 nan 8.300 nan 0.000 0.483 558 D N -0.945 119.606 120.400 0.251 0.000 2.696 558 D HA 0.129 4.769 4.640 0.000 0.000 0.251 558 D C 0.734 176.842 176.300 -0.320 0.000 1.188 558 D CA -0.235 53.746 54.000 -0.032 0.000 0.876 558 D CB 1.173 41.986 40.800 0.022 0.000 1.334 558 D HN 0.095 nan 8.370 nan 0.000 0.540 559 E N 3.279 122.892 120.200 -0.979 0.000 2.086 559 E HA -0.316 4.034 4.350 0.000 0.000 0.205 559 E C 1.302 177.704 176.600 -0.330 0.000 1.027 559 E CA 1.386 57.214 56.400 -0.953 0.000 0.830 559 E CB 0.272 29.312 29.700 -1.100 0.000 0.751 559 E HN 0.419 nan 8.360 nan 0.000 0.456 560 K N 0.103 120.359 120.400 -0.239 0.000 2.005 560 K HA -0.130 4.190 4.320 0.000 0.000 0.206 560 K C 2.135 178.698 176.600 -0.061 0.000 1.044 560 K CA 1.349 57.572 56.287 -0.107 0.000 0.942 560 K CB -0.038 32.415 32.500 -0.078 0.000 0.727 560 K HN 0.122 nan 8.250 nan 0.000 0.439 561 E N 0.336 120.507 120.200 -0.050 0.000 2.110 561 E HA -0.154 4.196 4.350 0.000 0.000 0.193 561 E C 0.702 177.299 176.600 -0.006 0.000 0.988 561 E CA 1.127 57.521 56.400 -0.010 0.000 0.804 561 E CB 0.134 29.842 29.700 0.014 0.000 0.745 561 E HN 0.340 nan 8.360 nan 0.000 0.458 562 D N 0.007 120.396 120.400 -0.018 0.000 2.368 562 D HA 0.052 4.692 4.640 0.000 0.000 0.218 562 D C -0.655 175.580 176.300 -0.107 0.000 1.112 562 D CA -0.032 53.951 54.000 -0.029 0.000 0.834 562 D CB 0.083 40.900 40.800 0.029 0.000 0.953 562 D HN 0.083 nan 8.370 nan 0.000 0.505 563 N N 0.638 119.273 118.700 -0.107 0.000 2.667 563 N HA -0.193 4.547 4.740 0.000 0.000 0.263 563 N C -0.211 175.227 175.510 -0.121 0.000 1.038 563 N CA 0.639 53.604 53.050 -0.142 0.000 0.749 563 N CB -1.474 36.809 38.487 -0.340 0.000 0.892 563 N HN 0.427 nan 8.380 nan 0.000 0.546 564 C N -3.557 115.750 119.300 0.012 0.000 3.318 564 C HA 0.805 5.265 4.460 0.000 0.000 0.329 564 C C 1.225 176.395 174.990 0.301 0.000 1.449 564 C CA -0.529 58.570 59.018 0.135 0.000 1.397 564 C CB 1.572 29.409 27.740 0.162 0.000 1.810 564 C HN 0.484 nan 8.230 nan 0.000 0.449 565 C N 0.102 119.613 119.300 0.352 0.000 3.480 565 C HA 0.505 4.965 4.460 0.000 0.000 0.480 565 C C 0.555 175.623 174.990 0.131 0.000 1.410 565 C CA 0.646 59.855 59.018 0.319 0.000 2.172 565 C CB -0.222 27.624 27.740 0.176 0.000 3.162 565 C HN 0.990 nan 8.230 nan 0.000 0.635 566 V N 1.511 121.387 119.914 -0.062 0.000 2.914 566 V HA 0.725 4.845 4.120 0.000 0.000 0.314 566 V C -0.727 174.988 176.094 -0.632 0.000 1.084 566 V CA -0.583 61.435 62.300 -0.470 0.000 0.963 566 V CB 1.534 33.216 31.823 -0.234 0.000 1.025 566 V HN 0.416 nan 8.190 nan 0.000 0.432 567 N N 1.053 119.225 118.700 -0.881 0.000 2.431 567 N HA 0.254 4.994 4.740 0.000 0.000 0.289 567 N C 1.056 176.422 175.510 -0.240 0.000 1.277 567 N CA 0.246 53.007 53.050 -0.481 0.000 0.972 567 N CB -0.092 38.154 38.487 -0.402 0.000 1.143 567 N HN 0.919 nan 8.380 nan 0.000 0.578 568 T N -4.652 109.818 114.554 -0.141 0.000 3.113 568 T HA -0.002 4.348 4.350 0.000 0.000 0.263 568 T C 0.192 174.817 174.700 -0.124 0.000 1.143 568 T CA 0.671 62.691 62.100 -0.132 0.000 1.090 568 T CB -0.377 68.443 68.868 -0.081 0.000 0.922 568 T HN 0.434 nan 8.240 nan 0.000 0.521 569 D N 1.153 121.467 120.400 -0.143 0.000 2.328 569 D HA 0.172 4.812 4.640 0.000 0.000 0.226 569 D C 0.614 176.909 176.300 -0.009 0.000 1.066 569 D CA 0.154 54.086 54.000 -0.113 0.000 0.861 569 D CB 0.028 40.638 40.800 -0.316 0.000 0.912 569 D HN 0.333 nan 8.370 nan 0.000 0.521 570 S N 0.125 115.789 115.700 -0.060 0.000 3.476 570 S HA -0.258 4.212 4.470 0.000 0.000 0.309 570 S C 0.565 175.144 174.600 -0.034 0.000 1.222 570 S CA 0.473 58.672 58.200 -0.002 0.000 0.922 570 S CB -1.299 61.981 63.200 0.132 0.000 1.023 570 S HN 0.468 nan 8.310 nan 0.000 0.591 571 R N 1.064 121.426 120.500 -0.230 0.000 2.357 571 R HA 0.468 4.808 4.340 0.000 0.000 0.296 571 R C -0.053 175.928 176.300 -0.531 0.000 1.052 571 R CA -0.381 55.395 56.100 -0.541 0.000 0.988 571 R CB 0.678 30.623 30.300 -0.591 0.000 1.025 571 R HN 0.131 nan 8.270 nan 0.000 0.469 572 V N 6.139 125.771 119.914 -0.469 0.000 2.521 572 V HA 0.026 4.146 4.120 0.000 0.000 0.286 572 V C 0.073 176.090 176.094 -0.129 0.000 1.034 572 V CA 0.138 62.244 62.300 -0.323 0.000 1.045 572 V CB 0.057 31.670 31.823 -0.351 0.000 0.974 572 V HN 0.572 nan 8.190 nan 0.000 0.480 573 F N 4.018 123.999 119.950 0.051 0.000 2.623 573 F HA 0.372 4.899 4.527 0.000 0.000 0.383 573 F C 1.570 177.500 175.800 0.216 0.000 1.077 573 F CA 1.527 59.587 58.000 0.100 0.000 1.268 573 F CB -0.126 38.926 39.000 0.086 0.000 1.053 573 F HN 0.789 nan 8.300 nan 0.000 0.571 574 G N 2.182 111.169 108.800 0.312 0.000 2.241 574 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 574 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 574 G C -0.117 174.740 174.900 -0.071 0.000 0.998 574 G CA -0.506 44.672 45.100 0.130 0.000 0.621 574 G HN 0.433 nan 8.290 nan 0.000 0.519 575 F N 1.318 121.287 119.950 0.030 0.000 2.427 575 F HA 0.584 5.111 4.527 0.000 0.000 0.346 575 F C 1.449 177.228 175.800 -0.034 0.000 1.120 575 F CA -0.962 57.039 58.000 0.002 0.000 1.033 575 F CB 1.648 40.642 39.000 -0.009 0.000 1.126 575 F HN -0.219 nan 8.300 nan 0.000 0.462 576 K N 1.672 122.168 120.400 0.159 0.000 2.211 576 K HA -0.076 4.244 4.320 0.000 0.000 0.203 576 K C 0.704 177.511 176.600 0.344 0.000 1.050 576 K CA 1.074 57.492 56.287 0.218 0.000 0.945 576 K CB 0.013 32.643 32.500 0.217 0.000 0.732 576 K HN 0.652 nan 8.250 nan 0.000 0.451 577 N N -0.063 118.796 118.700 0.265 0.000 2.307 577 N HA 0.032 4.772 4.740 0.000 0.000 0.248 577 N C -0.713 174.888 175.510 0.151 0.000 1.322 577 N CA -0.320 52.937 53.050 0.344 0.000 0.861 577 N CB -0.069 38.686 38.487 0.446 0.000 1.303 577 N HN -0.057 nan 8.380 nan 0.000 0.498 578 L N 0.712 121.799 121.223 -0.226 0.000 2.356 578 L HA 0.714 5.054 4.340 0.000 0.000 0.277 578 L C -1.819 174.657 176.870 -0.656 0.000 0.996 578 L CA -0.585 54.099 54.840 -0.260 0.000 0.822 578 L CB 0.954 42.855 42.059 -0.264 0.000 1.256 578 L HN -0.029 nan 8.230 nan 0.000 0.413 579 F N 4.893 124.752 119.950 -0.153 0.000 2.576 579 F HA 0.667 5.194 4.527 0.000 0.000 0.313 579 F C -0.624 175.020 175.800 -0.261 0.000 1.078 579 F CA -0.703 57.190 58.000 -0.179 0.000 0.921 579 F CB 1.841 40.765 39.000 -0.127 0.000 1.232 579 F HN 0.186 nan 8.300 nan 0.000 0.459 580 L N 1.868 123.047 121.223 -0.072 0.000 2.346 580 L HA 0.894 5.234 4.340 0.000 0.000 0.276 580 L C 0.051 176.933 176.870 0.019 0.000 1.006 580 L CA -0.837 53.894 54.840 -0.183 0.000 0.817 580 L CB 1.940 43.739 42.059 -0.433 0.000 1.272 580 L HN 0.789 nan 8.230 nan 0.000 0.421 581 G N 0.266 109.095 108.800 0.048 0.000 2.481 581 G HA2 0.805 4.765 3.960 0.000 0.000 0.315 581 G HA3 0.805 4.765 3.960 0.000 0.000 0.315 581 G C -0.527 174.497 174.900 0.207 0.000 1.231 581 G CA -0.326 44.910 45.100 0.227 0.000 0.968 581 G HN 0.966 nan 8.290 nan 0.000 0.482 582 G N -1.348 107.562 108.800 0.184 0.000 2.353 582 G HA2 0.087 4.047 3.960 0.000 0.000 0.424 582 G HA3 0.087 4.047 3.960 0.000 0.000 0.424 582 G C 0.699 175.653 174.900 0.090 0.000 1.320 582 G CA 0.047 45.232 45.100 0.143 0.000 0.995 582 G HN 1.144 nan 8.290 nan 0.000 0.580 583 C N 0.530 119.863 119.300 0.055 0.000 2.419 583 C HA 0.201 4.661 4.460 0.000 0.000 0.283 583 C C 2.979 177.955 174.990 -0.024 0.000 1.373 583 C CA 1.759 60.791 59.018 0.023 0.000 1.781 583 C CB -1.288 26.500 27.740 0.079 0.000 1.886 583 C HN 1.237 nan 8.230 nan 0.000 0.520 584 G N 1.135 109.835 108.800 -0.167 0.000 2.470 584 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 584 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 584 G C 1.414 175.963 174.900 -0.585 0.000 1.121 584 G CA 0.624 45.365 45.100 -0.598 0.000 0.766 584 G HN 0.544 nan 8.290 nan 0.000 0.553 585 N N 0.379 118.949 118.700 -0.215 0.000 2.331 585 N HA 0.010 4.750 4.740 0.000 0.000 0.180 585 N C 0.866 176.392 175.510 0.026 0.000 1.019 585 N CA 0.197 53.258 53.050 0.018 0.000 0.881 585 N CB 0.026 38.573 38.487 0.099 0.000 0.972 585 N HN 0.306 nan 8.380 nan 0.000 0.435 586 I N 2.917 123.507 120.570 0.033 0.000 2.517 586 I HA 0.034 4.205 4.170 0.000 0.000 0.285 586 I C -1.312 174.900 176.117 0.159 0.000 1.106 586 I CA -0.996 60.360 61.300 0.093 0.000 1.402 586 I CB 1.336 39.358 38.000 0.037 0.000 1.399 586 I HN -0.041 nan 8.210 nan 0.000 0.535 587 P HA 0.063 nan 4.420 nan 0.000 0.264 587 P C 0.273 177.654 177.300 0.134 0.000 1.259 587 P CA 0.184 63.350 63.100 0.111 0.000 0.841 587 P CB 0.244 31.967 31.700 0.039 0.000 1.232 588 T N -1.882 112.782 114.554 0.183 0.000 2.862 588 T HA 0.653 5.003 4.350 0.000 0.000 0.276 588 T C 0.285 175.089 174.700 0.174 0.000 0.974 588 T CA -0.799 61.393 62.100 0.154 0.000 0.966 588 T CB 1.009 69.948 68.868 0.118 0.000 1.072 588 T HN 0.070 nan 8.240 nan 0.000 0.538 589 A N 1.840 124.700 122.820 0.068 0.000 2.310 589 A HA 0.600 4.920 4.320 0.000 0.000 0.300 589 A C -0.607 176.913 177.584 -0.106 0.000 1.269 589 A CA -0.880 51.145 52.037 -0.021 0.000 0.909 589 A CB -0.888 18.132 19.000 0.033 0.000 1.144 589 A HN 0.850 nan 8.150 nan 0.000 0.540 590 Y N -0.339 119.862 120.300 -0.164 0.000 2.499 590 Y HA 0.740 5.290 4.550 0.000 0.000 0.347 590 Y C 0.741 176.515 175.900 -0.209 0.000 0.987 590 Y CA -0.729 57.082 58.100 -0.482 0.000 1.044 590 Y CB 1.485 39.387 38.460 -0.930 0.000 1.245 590 Y HN 0.376 nan 8.280 nan 0.000 0.461 591 G N 0.370 109.098 108.800 -0.121 0.000 2.724 591 G HA2 0.408 4.368 3.960 0.000 0.000 0.205 591 G HA3 0.408 4.368 3.960 0.000 0.000 0.205 591 G C 0.385 175.400 174.900 0.193 0.000 1.112 591 G CA 0.170 45.408 45.100 0.229 0.000 0.793 591 G HN 0.948 nan 8.290 nan 0.000 0.526 592 A N 0.790 123.557 122.820 -0.087 0.000 2.346 592 A HA 0.483 4.803 4.320 0.000 0.000 0.252 592 A C -0.080 177.416 177.584 -0.147 0.000 1.089 592 A CA -0.486 51.379 52.037 -0.287 0.000 0.797 592 A CB 0.034 18.876 19.000 -0.264 0.000 1.047 592 A HN 0.364 nan 8.150 nan 0.000 0.494 593 N N 1.997 120.451 118.700 -0.409 0.000 2.468 593 N HA 0.231 4.971 4.740 0.000 0.000 0.265 593 N C -2.024 173.365 175.510 -0.202 0.000 1.199 593 N CA -0.870 51.921 53.050 -0.431 0.000 0.928 593 N CB 0.456 38.758 38.487 -0.308 0.000 1.059 593 N HN 0.421 nan 8.380 nan 0.000 0.467 594 P HA -0.013 nan 4.420 nan 0.000 0.245 594 P C 0.422 177.597 177.300 -0.209 0.000 1.206 594 P CA 0.615 63.577 63.100 -0.230 0.000 0.781 594 P CB 0.337 31.858 31.700 -0.298 0.000 0.994 595 T N 0.931 115.440 114.554 -0.076 0.000 2.746 595 T HA -0.128 4.222 4.350 0.000 0.000 0.267 595 T C 1.767 176.542 174.700 0.125 0.000 1.039 595 T CA 0.967 63.090 62.100 0.039 0.000 1.142 595 T CB -0.773 68.144 68.868 0.082 0.000 0.866 595 T HN 0.028 nan 8.240 nan 0.000 0.444 596 L N 1.062 122.375 121.223 0.151 0.000 2.046 596 L HA -0.099 4.241 4.340 0.000 0.000 0.208 596 L C 2.515 179.456 176.870 0.117 0.000 1.077 596 L CA 1.747 56.727 54.840 0.233 0.000 0.747 596 L CB -1.057 41.113 42.059 0.185 0.000 0.896 596 L HN 0.193 nan 8.230 nan 0.000 0.432 597 T N -0.333 114.158 114.554 -0.105 0.000 2.708 597 T HA -0.177 4.173 4.350 0.000 0.000 0.266 597 T C 1.906 176.527 174.700 -0.132 0.000 1.037 597 T CA 1.378 63.328 62.100 -0.250 0.000 1.146 597 T CB -0.550 67.729 68.868 -0.982 0.000 0.865 597 T HN 0.526 nan 8.240 nan 0.000 0.435 598 A N 1.430 124.174 122.820 -0.127 0.000 1.940 598 A HA -0.081 4.239 4.320 0.000 0.000 0.219 598 A C 2.310 179.860 177.584 -0.058 0.000 1.176 598 A CA 1.898 53.898 52.037 -0.060 0.000 0.631 598 A CB -0.727 18.256 19.000 -0.027 0.000 0.814 598 A HN 0.553 nan 8.150 nan 0.000 0.446 599 M N -0.396 119.177 119.600 -0.046 0.000 2.175 599 M HA -0.120 4.360 4.480 0.000 0.000 0.264 599 M C 2.074 178.283 176.300 -0.150 0.000 1.063 599 M CA 2.027 57.270 55.300 -0.095 0.000 1.119 599 M CB -0.138 32.406 32.600 -0.095 0.000 1.377 599 M HN 0.360 nan 8.290 nan 0.000 0.415 600 S N 1.310 116.923 115.700 -0.145 0.000 2.356 600 S HA -0.122 4.348 4.470 0.000 0.000 0.223 600 S C 1.761 176.169 174.600 -0.320 0.000 1.032 600 S CA 1.487 59.535 58.200 -0.253 0.000 1.005 600 S CB -0.584 62.415 63.200 -0.334 0.000 0.867 600 S HN 0.523 nan 8.310 nan 0.000 0.449 601 L N 1.220 122.293 121.223 -0.251 0.000 2.042 601 L HA -0.167 4.173 4.340 0.000 0.000 0.210 601 L C 2.785 179.517 176.870 -0.230 0.000 1.076 601 L CA 1.275 55.971 54.840 -0.239 0.000 0.749 601 L CB -0.744 41.249 42.059 -0.111 0.000 0.893 601 L HN 0.331 nan 8.230 nan 0.000 0.432 602 A N 0.061 122.735 122.820 -0.243 0.000 1.972 602 A HA -0.145 4.175 4.320 0.000 0.000 0.219 602 A C 2.224 179.482 177.584 -0.543 0.000 1.169 602 A CA 1.373 53.142 52.037 -0.447 0.000 0.635 602 A CB -0.588 18.118 19.000 -0.489 0.000 0.810 602 A HN 0.362 nan 8.150 nan 0.000 0.446 603 I N -0.646 119.704 120.570 -0.366 0.000 2.252 603 I HA -0.240 3.930 4.170 0.000 0.000 0.245 603 I C 2.510 178.464 176.117 -0.273 0.000 1.102 603 I CA 1.717 62.837 61.300 -0.301 0.000 1.385 603 I CB -0.179 37.670 38.000 -0.252 0.000 1.064 603 I HN 0.356 nan 8.210 nan 0.000 0.414 604 K N 0.453 120.687 120.400 -0.276 0.000 2.063 604 K HA -0.232 4.088 4.320 0.000 0.000 0.208 604 K C 2.358 178.871 176.600 -0.146 0.000 1.048 604 K CA 1.859 58.013 56.287 -0.222 0.000 0.928 604 K CB -0.140 32.192 32.500 -0.280 0.000 0.713 604 K HN 0.133 nan 8.250 nan 0.000 0.442 605 S N 0.084 115.684 115.700 -0.167 0.000 2.359 605 S HA -0.183 4.287 4.470 0.000 0.000 0.224 605 S C 2.089 176.603 174.600 -0.144 0.000 1.035 605 S CA 1.548 59.695 58.200 -0.088 0.000 1.018 605 S CB -0.514 62.676 63.200 -0.016 0.000 0.876 605 S HN 0.575 nan 8.310 nan 0.000 0.448 606 C N 1.436 120.560 119.300 -0.293 0.000 2.411 606 C HA -0.032 4.428 4.460 0.000 0.000 0.279 606 C C 2.520 177.424 174.990 -0.142 0.000 1.288 606 C CA 0.853 59.715 59.018 -0.259 0.000 1.764 606 C CB -1.535 26.016 27.740 -0.315 0.000 1.974 606 C HN 0.684 nan 8.230 nan 0.000 0.498 607 E N -0.666 119.474 120.200 -0.100 0.000 2.077 607 E HA -0.252 4.098 4.350 0.000 0.000 0.193 607 E C 1.854 178.460 176.600 0.009 0.000 0.989 607 E CA 1.500 57.873 56.400 -0.045 0.000 0.800 607 E CB -0.321 29.349 29.700 -0.050 0.000 0.746 607 E HN 0.837 nan 8.360 nan 0.000 0.452 608 Y N 1.111 121.377 120.300 -0.057 0.000 2.181 608 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 608 Y C 1.916 177.845 175.900 0.048 0.000 1.146 608 Y CA 1.380 59.490 58.100 0.018 0.000 1.164 608 Y CB -0.035 38.472 38.460 0.079 0.000 0.982 608 Y HN -0.041 nan 8.280 nan 0.000 0.515 609 I N 0.217 120.805 120.570 0.030 0.000 2.252 609 I HA -0.302 3.868 4.170 0.000 0.000 0.245 609 I C 2.255 178.387 176.117 0.025 0.000 1.102 609 I CA 1.509 62.795 61.300 -0.023 0.000 1.385 609 I CB -0.355 37.433 38.000 -0.353 0.000 1.064 609 I HN 0.151 nan 8.210 nan 0.000 0.414 610 K N 0.337 120.720 120.400 -0.028 0.000 2.209 610 K HA -0.192 4.128 4.320 0.000 0.000 0.204 610 K C 1.982 178.618 176.600 0.061 0.000 1.048 610 K CA 1.159 57.498 56.287 0.087 0.000 0.940 610 K CB -0.096 32.443 32.500 0.065 0.000 0.729 610 K HN 0.420 nan 8.250 nan 0.000 0.451 611 Q N -0.224 119.540 119.800 -0.060 0.000 2.432 611 Q HA 0.049 4.389 4.340 0.000 0.000 0.205 611 Q C 0.956 176.844 176.000 -0.187 0.000 0.945 611 Q CA 0.563 56.295 55.803 -0.118 0.000 0.924 611 Q CB 0.424 29.066 28.738 -0.160 0.000 1.016 611 Q HN 0.270 nan 8.270 nan 0.000 0.503 612 N N -1.220 117.346 118.700 -0.222 0.000 2.143 612 N HA 0.156 4.896 4.740 0.000 0.000 0.222 612 N C -0.977 174.168 175.510 -0.608 0.000 1.264 612 N CA 0.226 53.016 53.050 -0.434 0.000 0.897 612 N CB 1.094 39.163 38.487 -0.697 0.000 1.092 612 N HN -0.010 nan 8.380 nan 0.000 0.516 613 F N 0.348 120.317 119.950 0.032 0.000 2.588 613 F HA 0.351 4.878 4.527 0.000 0.000 0.310 613 F C -0.043 175.883 175.800 0.210 0.000 1.082 613 F CA -0.699 57.380 58.000 0.132 0.000 0.929 613 F CB 1.919 41.014 39.000 0.160 0.000 1.254 613 F HN -0.375 nan 8.300 nan 0.000 0.455 614 T N 3.265 118.000 114.554 0.301 0.000 2.771 614 T HA 0.436 4.786 4.350 0.000 0.000 0.281 614 T C -2.652 172.060 174.700 0.021 0.000 0.982 614 T CA -1.510 60.654 62.100 0.107 0.000 0.978 614 T CB 1.275 70.166 68.868 0.039 0.000 0.930 614 T HN 0.107 nan 8.240 nan 0.000 0.447 615 P HA 0.156 nan 4.420 nan 0.000 0.268 615 P C 0.037 177.244 177.300 -0.154 0.000 1.205 615 P CA -0.438 62.374 63.100 -0.479 0.000 0.771 615 P CB 0.301 31.545 31.700 -0.760 0.000 0.858 616 S N 3.459 119.120 115.700 -0.064 0.000 2.579 616 S HA 0.299 4.769 4.470 0.000 0.000 0.275 616 S C -2.049 172.548 174.600 -0.006 0.000 1.345 616 S CA -1.003 57.190 58.200 -0.012 0.000 1.031 616 S CB -0.759 62.448 63.200 0.012 0.000 0.892 616 S HN 0.330 nan 8.310 nan 0.000 0.529 617 P HA 0.119 nan 4.420 nan 0.000 0.271 617 P C -0.730 176.666 177.300 0.159 0.000 1.216 617 P CA -0.390 62.747 63.100 0.061 0.000 0.776 617 P CB 0.141 31.867 31.700 0.043 0.000 0.881 618 F N 3.418 123.350 119.950 -0.030 0.000 2.619 618 F HA 0.180 4.707 4.527 0.000 0.000 0.350 618 F C 0.803 176.595 175.800 -0.014 0.000 1.259 618 F CA -0.630 57.359 58.000 -0.018 0.000 1.204 618 F CB -0.999 37.992 39.000 -0.015 0.000 1.556 618 F HN 0.177 nan 8.300 nan 0.000 0.650 619 T N 0.000 114.698 114.554 0.240 0.000 3.816 619 T HA 0.000 4.350 4.350 0.000 0.000 0.228 619 T CA 0.000 62.131 62.100 0.051 0.000 1.349 619 T CB 0.000 68.905 68.868 0.061 0.000 0.612 619 T HN 0.000 nan 8.240 nan 0.000 0.658