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 1hs6_1_A DATA FIRST_RESID 1 DATA SEQUENCE PEIVDTCSLA SPASVCRTKH LHLRCSVDFT RRTLTGTAAL TVQSQEDNLR DATA SEQUENCE SLVLDTKDLT IEKVVINGQE VKYALGERQS YKGSPMEISL PIALSKNQEI DATA SEQUENCE VIEISFETSP KSSALQWLTP EQTSGKEHPY LFSQCQAIHC RAILPCQDTP DATA SEQUENCE SVKLTYTAEV SVPKELVALM SAIRDGETPD PEDPSRKIYK FIQKVPIPCY DATA SEQUENCE LIALVVGALE SRQIGPRTLV WSEKEQVEKS AYEFSETESM LKIAEDLGGP DATA SEQUENCE YVWGQYDLLV LPPSFPYGGM ENPCLTFVTP TLLAGDKSLS NVIAHEISHS DATA SEQUENCE WTGNLVTNKT WDHFWLNEGH TVYLERHICG RLFGEKFRHF NALGGWGELQ DATA SEQUENCE NSVKTFGETH PFTKLVVDLT DIDPDVAYSS VPYEKGFALL FYLEQLLGGP DATA SEQUENCE EIFLGFLKAY VEKFSYKSIT TDDWKDFLYS YFKDKVDVLN QVDWNAWLYS DATA SEQUENCE PGLPPIKPNY DMTLTNACIA LSQRWITAKE DDLNSFNATD LKDLSSHQLN DATA SEQUENCE EFLAQTLQRA PLPLGHIKRM QEVYNFNAIN NSEIRFRWLR LCIQSKWEDA DATA SEQUENCE IPLALKMATE QGRMKFTRPL FKDLAAFDKS HDQAVRTYQE HKASMHPVTA DATA SEQUENCE MLVGKDLKVD 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 E N 1.869 122.081 120.200 0.020 0.000 2.257 2 E HA 0.289 4.638 4.350 -0.002 0.000 0.278 2 E C -0.269 176.348 176.600 0.028 0.000 1.049 2 E CA -0.194 56.218 56.400 0.020 0.000 0.876 2 E CB 0.377 30.087 29.700 0.017 0.000 1.035 2 E HN 0.539 nan 8.360 nan 0.000 0.419 3 I N 3.770 124.356 120.570 0.026 0.000 2.336 3 I HA 0.336 4.504 4.170 -0.002 0.000 0.292 3 I C -1.092 175.047 176.117 0.036 0.000 0.991 3 I CA -0.836 60.488 61.300 0.040 0.000 1.227 3 I CB 0.957 38.980 38.000 0.037 0.000 1.366 3 I HN 0.120 nan 8.210 nan 0.000 0.466 4 V N 6.575 126.519 119.914 0.049 0.000 2.427 4 V HA 0.255 4.374 4.120 -0.002 0.000 0.286 4 V C -0.113 176.012 176.094 0.051 0.000 1.034 4 V CA -0.560 61.766 62.300 0.043 0.000 0.893 4 V CB 1.348 33.196 31.823 0.041 0.000 0.982 4 V HN 0.680 nan 8.190 nan 0.000 0.452 5 D N 3.623 124.045 120.400 0.037 0.000 2.422 5 D HA 0.076 4.715 4.640 -0.002 0.000 0.227 5 D C 1.388 177.726 176.300 0.064 0.000 1.190 5 D CA -0.102 53.924 54.000 0.043 0.000 0.905 5 D CB 1.312 42.121 40.800 0.016 0.000 1.034 5 D HN 0.744 nan 8.370 nan 0.000 0.507 6 T N -0.270 114.334 114.554 0.083 0.000 3.227 6 T HA -0.056 4.293 4.350 -0.002 0.000 0.257 6 T C 1.514 176.282 174.700 0.113 0.000 1.162 6 T CA 0.048 62.200 62.100 0.087 0.000 1.051 6 T CB -0.474 68.448 68.868 0.089 0.000 0.953 6 T HN 0.399 nan 8.240 nan 0.000 0.535 7 C N 0.726 120.109 119.300 0.139 0.000 3.070 7 C HA 0.524 4.983 4.460 -0.002 0.000 0.280 7 C C 1.237 176.288 174.990 0.101 0.000 1.264 7 C CA -0.706 58.411 59.018 0.166 0.000 1.690 7 C CB -0.769 27.122 27.740 0.251 0.000 2.049 7 C HN 0.611 nan 8.230 nan 0.000 0.636 8 S N -0.165 115.577 115.700 0.071 0.000 2.532 8 S HA 0.660 5.128 4.470 -0.002 0.000 0.301 8 S C 0.294 174.900 174.600 0.009 0.000 1.083 8 S CA -0.515 57.707 58.200 0.037 0.000 1.025 8 S CB 0.770 63.995 63.200 0.041 0.000 1.056 8 S HN 0.393 nan 8.310 nan 0.000 0.494 9 L N 2.629 123.847 121.223 -0.009 0.000 2.590 9 L HA 0.393 4.732 4.340 -0.002 0.000 0.227 9 L C 1.356 178.221 176.870 -0.008 0.000 1.099 9 L CA -0.119 54.712 54.840 -0.016 0.000 0.872 9 L CB -0.464 41.576 42.059 -0.032 0.000 1.088 9 L HN 0.702 nan 8.230 nan 0.000 0.479 10 A N 0.129 122.946 122.820 -0.006 0.000 2.366 10 A HA 0.252 4.571 4.320 -0.002 0.000 0.250 10 A C 0.592 178.176 177.584 -0.000 0.000 1.099 10 A CA -0.050 51.984 52.037 -0.005 0.000 0.794 10 A CB 0.186 19.181 19.000 -0.008 0.000 1.056 10 A HN 0.142 nan 8.150 nan 0.000 0.499 11 S N 2.210 117.910 115.700 0.000 0.000 2.533 11 S HA 0.346 4.815 4.470 -0.002 0.000 0.282 11 S C -2.051 172.551 174.600 0.003 0.000 1.304 11 S CA -0.588 57.614 58.200 0.003 0.000 1.063 11 S CB 0.085 63.288 63.200 0.004 0.000 0.881 11 S HN 0.592 nan 8.310 nan 0.000 0.493 12 P HA 0.198 nan 4.420 nan 0.000 0.274 12 P C 0.223 177.524 177.300 0.001 0.000 1.256 12 P CA -0.374 62.728 63.100 0.003 0.000 0.795 12 P CB 0.456 32.160 31.700 0.005 0.000 1.038 13 A N 1.133 123.952 122.820 -0.002 0.000 2.125 13 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 13 A C 1.887 179.471 177.584 0.001 0.000 1.156 13 A CA 1.899 53.935 52.037 -0.002 0.000 0.671 13 A CB -1.575 17.421 19.000 -0.007 0.000 0.794 13 A HN 0.625 nan 8.150 nan 0.000 0.459 14 S N -1.607 114.094 115.700 0.002 0.000 2.603 14 S HA 0.187 4.656 4.470 -0.002 0.000 0.220 14 S C 1.143 175.746 174.600 0.005 0.000 0.967 14 S CA 0.755 58.957 58.200 0.004 0.000 0.920 14 S CB 0.216 63.419 63.200 0.005 0.000 0.773 14 S HN 0.197 nan 8.310 nan 0.000 0.529 15 V N 0.557 120.473 119.914 0.005 0.000 2.996 15 V HA 0.310 4.429 4.120 -0.002 0.000 0.235 15 V C 0.916 177.013 176.094 0.006 0.000 1.205 15 V CA 0.673 62.977 62.300 0.006 0.000 1.225 15 V CB 0.480 32.307 31.823 0.006 0.000 0.995 15 V HN 0.888 nan 8.190 nan 0.000 0.484 16 C N -0.143 119.160 119.300 0.005 0.000 3.311 16 C HA 0.825 5.283 4.460 -0.002 0.000 0.325 16 C C -1.089 173.904 174.990 0.005 0.000 1.352 16 C CA -1.220 57.801 59.018 0.006 0.000 1.308 16 C CB 1.594 29.339 27.740 0.007 0.000 1.619 16 C HN 0.447 nan 8.230 nan 0.000 0.469 17 R N 0.687 121.192 120.500 0.007 0.000 2.564 17 R HA 0.645 4.984 4.340 -0.002 0.000 0.284 17 R C -0.935 175.373 176.300 0.014 0.000 1.031 17 R CA -0.319 55.786 56.100 0.008 0.000 0.904 17 R CB 2.199 32.504 30.300 0.007 0.000 1.199 17 R HN 0.829 nan 8.270 nan 0.000 0.443 18 T N 3.344 117.906 114.554 0.013 0.000 2.851 18 T HA 0.128 4.477 4.350 -0.002 0.000 0.298 18 T C 0.859 175.580 174.700 0.035 0.000 0.977 18 T CA -0.375 61.738 62.100 0.022 0.000 1.126 18 T CB 0.768 69.641 68.868 0.008 0.000 0.916 18 T HN 0.311 nan 8.240 nan 0.000 0.529 19 K N 1.462 121.898 120.400 0.060 0.000 2.370 19 K HA 0.187 4.506 4.320 -0.002 0.000 0.194 19 K C 0.407 177.101 176.600 0.156 0.000 1.070 19 K CA 0.390 56.725 56.287 0.081 0.000 0.998 19 K CB 0.256 32.795 32.500 0.065 0.000 0.911 19 K HN 0.745 nan 8.250 nan 0.000 0.533 20 H N -1.125 117.969 119.070 0.040 0.000 3.042 20 H HA 0.549 5.104 4.556 -0.002 0.000 0.346 20 H C -2.049 173.333 175.328 0.089 0.000 1.294 20 H CA -1.010 55.080 56.048 0.070 0.000 1.141 20 H CB 1.471 31.268 29.762 0.059 0.000 1.872 20 H HN -0.078 nan 8.280 nan 0.000 0.541 21 L N 3.391 124.298 121.223 -0.527 0.000 2.438 21 L HA 0.395 4.734 4.340 -0.002 0.000 0.270 21 L C -1.744 175.042 176.870 -0.141 0.000 0.972 21 L CA -0.369 54.356 54.840 -0.190 0.000 0.831 21 L CB 1.556 43.531 42.059 -0.141 0.000 1.273 21 L HN 0.820 nan 8.230 nan 0.000 0.405 22 H N 6.492 125.595 119.070 0.055 0.000 2.551 22 H HA 0.403 4.958 4.556 -0.002 0.000 0.321 22 H C -1.898 173.502 175.328 0.120 0.000 1.028 22 H CA -0.727 55.411 56.048 0.150 0.000 1.215 22 H CB 1.612 31.503 29.762 0.216 0.000 1.414 22 H HN 0.613 nan 8.280 nan 0.000 0.480 23 L N 6.625 127.612 121.223 -0.393 0.000 2.325 23 L HA 0.481 4.819 4.340 -0.002 0.000 0.281 23 L C -0.924 175.749 176.870 -0.328 0.000 1.004 23 L CA -0.613 54.075 54.840 -0.253 0.000 0.823 23 L CB 1.142 43.158 42.059 -0.072 0.000 1.236 23 L HN 0.744 nan 8.230 nan 0.000 0.415 24 R N 4.511 124.873 120.500 -0.230 0.000 2.476 24 R HA 0.639 4.978 4.340 -0.002 0.000 0.305 24 R C -1.007 175.256 176.300 -0.062 0.000 0.965 24 R CA -0.429 55.603 56.100 -0.114 0.000 0.867 24 R CB 1.807 32.066 30.300 -0.068 0.000 1.176 24 R HN 0.834 nan 8.270 nan 0.000 0.447 25 C N -0.958 118.328 119.300 -0.023 0.000 3.321 25 C HA 0.745 5.204 4.460 -0.002 0.000 0.329 25 C C -0.745 174.240 174.990 -0.009 0.000 1.394 25 C CA -0.877 58.110 59.018 -0.051 0.000 1.291 25 C CB 1.864 29.593 27.740 -0.018 0.000 1.606 25 C HN 0.682 nan 8.230 nan 0.000 0.463 26 S N -0.046 115.636 115.700 -0.030 0.000 2.526 26 S HA 0.749 5.218 4.470 -0.002 0.000 0.293 26 S C -0.995 173.610 174.600 0.008 0.000 1.092 26 S CA -0.346 57.856 58.200 0.004 0.000 0.980 26 S CB 1.522 64.724 63.200 0.004 0.000 1.048 26 S HN 1.112 nan 8.310 nan 0.000 0.483 27 V N 4.544 124.471 119.914 0.020 0.000 2.339 27 V HA 0.311 4.430 4.120 -0.002 0.000 0.261 27 V C -0.076 176.019 176.094 0.002 0.000 1.058 27 V CA -0.584 61.714 62.300 -0.003 0.000 0.897 27 V CB 0.860 32.613 31.823 -0.116 0.000 1.052 27 V HN 0.779 nan 8.190 nan 0.000 0.480 28 D N 3.826 124.232 120.400 0.009 0.000 2.428 28 D HA 0.263 4.902 4.640 -0.002 0.000 0.221 28 D C 0.508 176.718 176.300 -0.150 0.000 1.123 28 D CA -0.375 53.608 54.000 -0.029 0.000 0.869 28 D CB 0.941 41.704 40.800 -0.062 0.000 1.032 28 D HN 0.364 nan 8.370 nan 0.000 0.506 29 F N 1.347 121.330 119.950 0.056 0.000 2.502 29 F HA -0.047 4.479 4.527 -0.002 0.000 0.298 29 F C 2.428 178.155 175.800 -0.121 0.000 1.111 29 F CA 0.690 58.707 58.000 0.029 0.000 1.445 29 F CB 0.158 39.272 39.000 0.190 0.000 1.081 29 F HN 0.307 nan 8.300 nan 0.000 0.558 30 T N -1.202 113.397 114.554 0.075 0.000 2.937 30 T HA -0.041 4.308 4.350 -0.002 0.000 0.260 30 T C 1.970 176.605 174.700 -0.108 0.000 1.051 30 T CA 0.888 62.990 62.100 0.004 0.000 1.141 30 T CB 0.065 68.944 68.868 0.019 0.000 0.879 30 T HN -0.007 nan 8.240 nan 0.000 0.459 31 R N 0.581 120.981 120.500 -0.167 0.000 2.300 31 R HA 0.250 4.589 4.340 -0.002 0.000 0.199 31 R C 0.056 176.093 176.300 -0.438 0.000 0.920 31 R CA -0.033 55.932 56.100 -0.226 0.000 1.046 31 R CB 0.232 30.429 30.300 -0.171 0.000 0.984 31 R HN 0.164 nan 8.270 nan 0.000 0.493 32 R N 0.584 120.617 120.500 -0.778 0.000 3.264 32 R HA -0.146 4.193 4.340 -0.002 0.000 0.251 32 R C -0.843 174.651 176.300 -1.344 0.000 0.971 32 R CA 1.267 56.253 56.100 -1.857 0.000 0.658 32 R CB -3.036 26.255 30.300 -1.681 0.000 1.095 32 R HN 0.378 nan 8.270 nan 0.000 0.443 33 T N -2.550 111.583 114.554 -0.701 0.000 2.896 33 T HA 0.713 5.062 4.350 -0.002 0.000 0.297 33 T C -0.097 174.704 174.700 0.167 0.000 1.108 33 T CA -1.108 60.943 62.100 -0.082 0.000 1.004 33 T CB 2.846 71.659 68.868 -0.092 0.000 1.159 33 T HN 0.183 nan 8.240 nan 0.000 0.499 34 L N 1.917 123.264 121.223 0.206 0.000 2.325 34 L HA 0.610 4.949 4.340 -0.002 0.000 0.281 34 L C -0.604 176.282 176.870 0.027 0.000 1.004 34 L CA -0.497 54.433 54.840 0.150 0.000 0.823 34 L CB 1.852 44.035 42.059 0.207 0.000 1.236 34 L HN 0.935 nan 8.230 nan 0.000 0.415 35 T N 2.259 116.749 114.554 -0.106 0.000 2.876 35 T HA 0.866 5.215 4.350 -0.002 0.000 0.289 35 T C 0.039 174.458 174.700 -0.468 0.000 1.014 35 T CA -0.374 61.546 62.100 -0.300 0.000 0.986 35 T CB 2.305 71.069 68.868 -0.174 0.000 1.021 35 T HN 0.899 nan 8.240 nan 0.000 0.458 36 G N 1.308 109.607 108.800 -0.835 0.000 2.404 36 G HA2 0.498 4.457 3.960 -0.002 0.000 0.253 36 G HA3 0.498 4.457 3.960 -0.002 0.000 0.253 36 G C -1.171 173.305 174.900 -0.706 0.000 1.253 36 G CA -0.164 44.552 45.100 -0.640 0.000 0.917 36 G HN 0.992 nan 8.290 nan 0.000 0.480 37 T N -2.125 112.259 114.554 -0.284 0.000 2.893 37 T HA 0.799 5.148 4.350 -0.002 0.000 0.293 37 T C -0.392 174.444 174.700 0.226 0.000 1.027 37 T CA 0.192 62.299 62.100 0.012 0.000 0.988 37 T CB 1.951 70.829 68.868 0.018 0.000 1.043 37 T HN 2.018 nan 8.240 nan 0.000 0.461 38 A N 1.980 124.992 122.820 0.319 0.000 2.328 38 A HA 0.789 5.108 4.320 -0.002 0.000 0.318 38 A C 0.311 177.957 177.584 0.103 0.000 1.347 38 A CA -0.882 51.266 52.037 0.185 0.000 0.842 38 A CB -0.073 18.968 19.000 0.069 0.000 1.148 38 A HN 1.378 nan 8.150 nan 0.000 0.499 39 A N 3.810 126.693 122.820 0.105 0.000 2.316 39 A HA 0.622 4.941 4.320 -0.002 0.000 0.311 39 A C -0.274 177.382 177.584 0.120 0.000 1.339 39 A CA -0.231 51.883 52.037 0.129 0.000 0.960 39 A CB -0.159 18.963 19.000 0.203 0.000 1.152 39 A HN 0.794 nan 8.150 nan 0.000 0.547 40 L N 2.717 123.988 121.223 0.079 0.000 2.282 40 L HA 0.378 4.717 4.340 -0.002 0.000 0.288 40 L C 0.049 176.969 176.870 0.084 0.000 1.033 40 L CA -0.392 54.487 54.840 0.065 0.000 0.807 40 L CB 1.708 43.780 42.059 0.020 0.000 1.209 40 L HN 0.567 nan 8.230 nan 0.000 0.423 41 T N 3.004 117.627 114.554 0.116 0.000 2.733 41 T HA 0.411 4.760 4.350 -0.002 0.000 0.294 41 T C 0.026 174.766 174.700 0.067 0.000 0.956 41 T CA -0.309 61.849 62.100 0.097 0.000 0.987 41 T CB 1.368 70.307 68.868 0.120 0.000 0.920 41 T HN 0.187 nan 8.240 nan 0.000 0.470 42 V N 4.157 124.097 119.914 0.043 0.000 2.513 42 V HA 0.475 4.594 4.120 -0.002 0.000 0.299 42 V C -0.039 176.068 176.094 0.022 0.000 1.035 42 V CA -0.869 61.449 62.300 0.029 0.000 0.889 42 V CB 1.852 33.688 31.823 0.021 0.000 0.988 42 V HN 0.799 nan 8.190 nan 0.000 0.440 43 Q N 2.666 122.476 119.800 0.017 0.000 2.333 43 Q HA 0.468 4.807 4.340 -0.002 0.000 0.268 43 Q C -0.339 175.666 176.000 0.009 0.000 1.007 43 Q CA -0.234 55.576 55.803 0.011 0.000 0.810 43 Q CB 1.801 30.544 28.738 0.009 0.000 1.264 43 Q HN 0.792 nan 8.270 nan 0.000 0.452 44 S N 2.450 118.155 115.700 0.007 0.000 2.585 44 S HA 0.099 4.567 4.470 -0.002 0.000 0.273 44 S C 0.285 174.888 174.600 0.004 0.000 1.339 44 S CA 0.030 58.234 58.200 0.006 0.000 1.028 44 S CB 0.691 63.895 63.200 0.006 0.000 0.906 44 S HN 0.764 nan 8.310 nan 0.000 0.528 45 Q N 1.362 121.165 119.800 0.004 0.000 2.164 45 Q HA 0.351 4.690 4.340 -0.002 0.000 0.226 45 Q C -0.593 175.409 176.000 0.004 0.000 0.813 45 Q CA 0.178 55.983 55.803 0.003 0.000 0.978 45 Q CB 0.744 29.484 28.738 0.004 0.000 1.149 45 Q HN 0.718 nan 8.270 nan 0.000 0.489 46 E N 0.660 120.863 120.200 0.004 0.000 2.343 46 E HA 0.336 4.685 4.350 -0.002 0.000 0.270 46 E C -1.067 175.536 176.600 0.004 0.000 0.895 46 E CA -0.725 55.678 56.400 0.005 0.000 0.767 46 E CB 1.603 31.306 29.700 0.006 0.000 1.248 46 E HN -0.068 nan 8.360 nan 0.000 0.440 47 D N 1.233 121.636 120.400 0.004 0.000 2.264 47 D HA 0.106 4.744 4.640 -0.002 0.000 0.249 47 D C 0.202 176.505 176.300 0.005 0.000 1.070 47 D CA 0.028 54.031 54.000 0.004 0.000 0.912 47 D CB 0.791 41.593 40.800 0.003 0.000 1.193 47 D HN 0.468 nan 8.370 nan 0.000 0.427 48 N N 0.467 119.170 118.700 0.005 0.000 2.780 48 N HA -0.205 4.533 4.740 -0.002 0.000 0.248 48 N C -1.028 174.486 175.510 0.007 0.000 1.102 48 N CA 0.062 53.115 53.050 0.006 0.000 0.697 48 N CB -1.268 37.223 38.487 0.006 0.000 1.028 48 N HN 0.316 nan 8.380 nan 0.000 0.554 49 L N 0.731 121.959 121.223 0.008 0.000 2.325 49 L HA 0.325 4.664 4.340 -0.002 0.000 0.284 49 L C 1.290 178.166 176.870 0.011 0.000 1.089 49 L CA 0.416 55.261 54.840 0.009 0.000 0.836 49 L CB 0.556 42.621 42.059 0.009 0.000 1.184 49 L HN 0.200 nan 8.230 nan 0.000 0.444 50 R N 1.850 122.358 120.500 0.012 0.000 2.254 50 R HA 0.266 4.605 4.340 -0.002 0.000 0.193 50 R C -0.259 176.052 176.300 0.018 0.000 0.929 50 R CA 0.634 56.743 56.100 0.014 0.000 1.038 50 R CB 0.351 30.659 30.300 0.013 0.000 1.009 50 R HN 0.782 nan 8.270 nan 0.000 0.512 51 S N 0.525 116.236 115.700 0.018 0.000 2.537 51 S HA 0.540 5.008 4.470 -0.002 0.000 0.270 51 S C -0.929 173.682 174.600 0.019 0.000 1.142 51 S CA -1.152 57.061 58.200 0.023 0.000 0.870 51 S CB 1.877 65.092 63.200 0.025 0.000 1.112 51 S HN 0.071 nan 8.310 nan 0.000 0.466 52 L N -0.168 121.067 121.223 0.021 0.000 2.283 52 L HA 0.978 5.317 4.340 -0.002 0.000 0.259 52 L C -1.323 175.555 176.870 0.014 0.000 1.027 52 L CA -1.122 53.727 54.840 0.015 0.000 0.828 52 L CB 0.856 42.922 42.059 0.010 0.000 1.380 52 L HN 0.591 nan 8.230 nan 0.000 0.425 53 V N 1.978 121.896 119.914 0.007 0.000 2.604 53 V HA 0.573 4.692 4.120 -0.002 0.000 0.305 53 V C 0.182 176.272 176.094 -0.007 0.000 1.043 53 V CA -0.448 61.854 62.300 0.004 0.000 0.888 53 V CB 2.053 33.879 31.823 0.005 0.000 0.995 53 V HN 0.640 nan 8.190 nan 0.000 0.429 54 L N 2.552 123.765 121.223 -0.017 0.000 2.319 54 L HA 0.642 4.980 4.340 -0.002 0.000 0.267 54 L C -0.543 176.305 176.870 -0.036 0.000 1.011 54 L CA -0.804 54.016 54.840 -0.032 0.000 0.818 54 L CB 2.158 44.186 42.059 -0.053 0.000 1.316 54 L HN 0.552 nan 8.230 nan 0.000 0.432 55 D N 0.825 121.200 120.400 -0.043 0.000 2.210 55 D HA 0.487 5.126 4.640 -0.002 0.000 0.249 55 D C -0.330 175.932 176.300 -0.063 0.000 1.062 55 D CA 0.176 54.149 54.000 -0.044 0.000 0.891 55 D CB 2.139 42.919 40.800 -0.034 0.000 1.186 55 D HN 0.606 nan 8.370 nan 0.000 0.432 56 T N -1.513 113.008 114.554 -0.056 0.000 2.853 56 T HA 0.546 4.895 4.350 -0.002 0.000 0.311 56 T C -0.882 173.795 174.700 -0.039 0.000 1.307 56 T CA -1.062 61.002 62.100 -0.061 0.000 1.019 56 T CB 2.646 71.480 68.868 -0.056 0.000 1.264 56 T HN 0.284 nan 8.240 nan 0.000 0.497 57 K N 1.093 121.476 120.400 -0.028 0.000 2.615 57 K HA 0.333 4.652 4.320 -0.002 0.000 0.249 57 K C -1.053 175.553 176.600 0.010 0.000 0.977 57 K CA -0.447 55.837 56.287 -0.005 0.000 0.833 57 K CB 0.943 33.447 32.500 0.008 0.000 1.208 57 K HN 0.815 nan 8.250 nan 0.000 0.443 58 D N 2.458 122.868 120.400 0.016 0.000 2.772 58 D HA -0.207 4.431 4.640 -0.002 0.000 0.233 58 D C -0.461 175.859 176.300 0.032 0.000 1.143 58 D CA 0.998 55.014 54.000 0.026 0.000 0.700 58 D CB -0.721 40.099 40.800 0.033 0.000 1.076 58 D HN 0.461 nan 8.370 nan 0.000 0.430 59 L N 0.165 121.402 121.223 0.024 0.000 2.309 59 L HA 0.326 4.665 4.340 -0.002 0.000 0.282 59 L C 0.899 177.802 176.870 0.054 0.000 1.036 59 L CA -0.227 54.635 54.840 0.036 0.000 0.806 59 L CB 1.830 43.883 42.059 -0.009 0.000 1.220 59 L HN -0.210 nan 8.230 nan 0.000 0.429 60 T N 4.356 118.961 114.554 0.084 0.000 2.753 60 T HA 0.429 4.778 4.350 -0.002 0.000 0.297 60 T C -0.029 174.729 174.700 0.096 0.000 0.981 60 T CA -0.399 61.748 62.100 0.079 0.000 0.956 60 T CB 0.281 69.187 68.868 0.063 0.000 0.936 60 T HN 0.146 nan 8.240 nan 0.000 0.463 61 I N 4.045 124.663 120.570 0.081 0.000 2.312 61 I HA 0.260 4.428 4.170 -0.002 0.000 0.291 61 I C 1.384 177.558 176.117 0.096 0.000 1.031 61 I CA -0.528 60.800 61.300 0.048 0.000 1.293 61 I CB 1.066 38.995 38.000 -0.117 0.000 1.403 61 I HN 0.684 nan 8.210 nan 0.000 0.484 62 E N 7.212 127.453 120.200 0.069 0.000 2.005 62 E HA -0.058 4.291 4.350 -0.002 0.000 0.191 62 E C 0.348 177.021 176.600 0.121 0.000 0.987 62 E CA 1.271 57.715 56.400 0.073 0.000 0.814 62 E CB 0.611 30.324 29.700 0.022 0.000 0.772 62 E HN 0.739 nan 8.360 nan 0.000 0.453 63 K N -1.538 118.914 120.400 0.087 0.000 2.555 63 K HA 0.414 4.733 4.320 -0.002 0.000 0.279 63 K C -1.450 175.176 176.600 0.044 0.000 0.986 63 K CA -0.758 55.609 56.287 0.135 0.000 0.880 63 K CB 1.843 34.411 32.500 0.113 0.000 1.474 63 K HN -0.119 nan 8.250 nan 0.000 0.433 64 V N 1.930 121.895 119.914 0.086 0.000 2.349 64 V HA 0.294 4.413 4.120 -0.002 0.000 0.284 64 V C -0.854 175.284 176.094 0.073 0.000 1.014 64 V CA -0.718 61.601 62.300 0.030 0.000 0.826 64 V CB 1.414 33.231 31.823 -0.011 0.000 1.009 64 V HN 0.552 nan 8.190 nan 0.000 0.431 65 V N 6.731 126.677 119.914 0.053 0.000 2.547 65 V HA 0.597 4.715 4.120 -0.002 0.000 0.299 65 V C -0.246 175.876 176.094 0.047 0.000 1.040 65 V CA -0.483 61.849 62.300 0.053 0.000 0.913 65 V CB 2.061 33.913 31.823 0.047 0.000 0.992 65 V HN 0.687 nan 8.190 nan 0.000 0.449 66 I N 4.020 124.616 120.570 0.044 0.000 2.512 66 I HA 0.465 4.634 4.170 -0.002 0.000 0.287 66 I C -0.350 175.787 176.117 0.032 0.000 1.069 66 I CA -0.747 60.575 61.300 0.038 0.000 1.056 66 I CB 1.927 39.949 38.000 0.037 0.000 1.229 66 I HN 0.602 nan 8.210 nan 0.000 0.429 67 N N 4.789 123.506 118.700 0.029 0.000 2.727 67 N HA -0.181 4.558 4.740 -0.002 0.000 0.251 67 N C 1.008 176.531 175.510 0.023 0.000 1.040 67 N CA 1.276 54.340 53.050 0.023 0.000 0.712 67 N CB -0.917 37.581 38.487 0.019 0.000 0.912 67 N HN 1.231 nan 8.380 nan 0.000 0.545 68 G N -1.439 107.376 108.800 0.026 0.000 2.205 68 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.269 68 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.269 68 G C -0.069 174.847 174.900 0.026 0.000 0.977 68 G CA 1.034 46.148 45.100 0.024 0.000 0.652 68 G HN 0.513 nan 8.290 nan 0.000 0.539 69 Q N 0.511 120.328 119.800 0.029 0.000 2.342 69 Q HA 0.466 4.805 4.340 -0.002 0.000 0.267 69 Q C 0.120 176.145 176.000 0.041 0.000 1.038 69 Q CA -0.540 55.281 55.803 0.031 0.000 0.832 69 Q CB 1.385 30.139 28.738 0.026 0.000 1.323 69 Q HN 0.657 nan 8.270 nan 0.000 0.448 70 E N 0.853 121.080 120.200 0.045 0.000 2.392 70 E HA 0.276 4.625 4.350 -0.002 0.000 0.264 70 E C 0.146 176.787 176.600 0.068 0.000 1.024 70 E CA -0.250 56.188 56.400 0.064 0.000 0.903 70 E CB 0.927 30.667 29.700 0.066 0.000 0.963 70 E HN 0.401 nan 8.360 nan 0.000 0.432 71 V N -0.222 119.752 119.914 0.099 0.000 3.113 71 V HA 0.505 4.624 4.120 -0.002 0.000 0.316 71 V C -0.368 175.804 176.094 0.129 0.000 1.125 71 V CA -1.234 61.123 62.300 0.096 0.000 1.026 71 V CB 1.847 33.720 31.823 0.083 0.000 1.080 71 V HN 0.457 nan 8.190 nan 0.000 0.444 72 K N 1.538 121.986 120.400 0.081 0.000 2.295 72 K HA 0.547 4.866 4.320 -0.002 0.000 0.270 72 K C -0.880 175.806 176.600 0.145 0.000 1.011 72 K CA 0.390 56.701 56.287 0.040 0.000 0.953 72 K CB 0.519 33.024 32.500 0.008 0.000 0.956 72 K HN 0.981 nan 8.250 nan 0.000 0.477 73 Y N -0.555 119.751 120.300 0.010 0.000 2.677 73 Y HA 0.699 5.248 4.550 -0.002 0.000 0.334 73 Y C -1.751 174.154 175.900 0.008 0.000 1.196 73 Y CA -1.350 56.756 58.100 0.010 0.000 1.059 73 Y CB 0.766 39.235 38.460 0.014 0.000 1.315 73 Y HN 0.530 nan 8.280 nan 0.000 0.455 74 A N 2.282 125.279 122.820 0.295 0.000 2.556 74 A HA 0.803 5.122 4.320 -0.002 0.000 0.294 74 A C -2.257 175.457 177.584 0.216 0.000 1.091 74 A CA -0.974 51.161 52.037 0.165 0.000 0.704 74 A CB 1.780 20.810 19.000 0.050 0.000 1.300 74 A HN 0.850 nan 8.150 nan 0.000 0.406 75 L N 2.212 123.524 121.223 0.148 0.000 2.316 75 L HA 0.535 4.874 4.340 -0.002 0.000 0.280 75 L C 0.948 177.849 176.870 0.053 0.000 1.006 75 L CA -0.646 54.256 54.840 0.103 0.000 0.836 75 L CB 1.516 43.644 42.059 0.116 0.000 1.221 75 L HN 0.984 nan 8.230 nan 0.000 0.418 76 G N 2.222 111.042 108.800 0.034 0.000 2.653 76 G HA2 0.268 4.226 3.960 -0.002 0.000 0.265 76 G HA3 0.268 4.226 3.960 -0.002 0.000 0.265 76 G C -0.232 174.673 174.900 0.009 0.000 1.237 76 G CA -0.466 44.644 45.100 0.017 0.000 0.946 76 G HN 0.720 nan 8.290 nan 0.000 0.522 77 E N -0.411 119.790 120.200 0.001 0.000 2.390 77 E HA 0.282 4.631 4.350 -0.002 0.000 0.261 77 E C 0.321 176.913 176.600 -0.013 0.000 1.076 77 E CA -0.680 55.718 56.400 -0.003 0.000 0.905 77 E CB 1.174 30.872 29.700 -0.003 0.000 0.984 77 E HN 0.376 nan 8.360 nan 0.000 0.427 78 R N 1.202 121.694 120.500 -0.014 0.000 2.585 78 R HA -0.073 4.266 4.340 -0.002 0.000 0.275 78 R C -0.241 176.031 176.300 -0.047 0.000 1.018 78 R CA 0.479 56.562 56.100 -0.028 0.000 1.072 78 R CB 0.416 30.705 30.300 -0.018 0.000 0.953 78 R HN 0.641 nan 8.270 nan 0.000 0.419 79 Q N 3.125 122.874 119.800 -0.085 0.000 2.815 79 Q HA 0.099 4.438 4.340 -0.002 0.000 0.329 79 Q C 0.512 176.388 176.000 -0.207 0.000 1.037 79 Q CA -0.069 55.655 55.803 -0.131 0.000 1.002 79 Q CB 1.159 29.807 28.738 -0.150 0.000 1.274 79 Q HN 1.028 nan 8.270 nan 0.000 0.452 80 S N 0.432 116.065 115.700 -0.113 0.000 4.136 80 S HA -0.414 4.055 4.470 -0.002 0.000 0.539 80 S C 1.132 175.675 174.600 -0.095 0.000 1.754 80 S CA 2.095 60.256 58.200 -0.065 0.000 4.093 80 S CB -1.451 61.764 63.200 0.025 0.000 1.066 80 S HN 0.766 nan 8.310 nan 0.000 0.491 81 Y N 2.046 122.349 120.300 0.005 0.000 2.574 81 Y HA 0.315 4.864 4.550 -0.002 0.000 0.294 81 Y C 1.944 177.827 175.900 -0.029 0.000 1.142 81 Y CA 0.758 58.854 58.100 -0.006 0.000 1.314 81 Y CB -0.568 37.885 38.460 -0.012 0.000 0.991 81 Y HN 0.505 nan 8.280 nan 0.000 0.555 82 K N 0.949 121.021 120.400 -0.547 0.000 2.426 82 K HA 0.308 4.626 4.320 -0.002 0.000 0.193 82 K C 1.235 177.746 176.600 -0.149 0.000 1.028 82 K CA 0.503 56.599 56.287 -0.318 0.000 1.047 82 K CB -0.051 32.225 32.500 -0.373 0.000 0.821 82 K HN 0.556 nan 8.250 nan 0.000 0.513 83 G N 1.391 110.122 108.800 -0.114 0.000 2.584 83 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.229 83 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.229 83 G C -0.744 174.120 174.900 -0.060 0.000 1.320 83 G CA -0.383 44.682 45.100 -0.058 0.000 0.891 83 G HN 0.220 nan 8.290 nan 0.000 0.573 84 S N 2.223 117.900 115.700 -0.037 0.000 2.502 84 S HA 0.721 5.190 4.470 -0.002 0.000 0.304 84 S C -2.809 171.778 174.600 -0.021 0.000 1.097 84 S CA -0.985 57.200 58.200 -0.026 0.000 1.045 84 S CB 2.662 65.858 63.200 -0.008 0.000 1.019 84 S HN 0.767 nan 8.310 nan 0.000 0.481 85 P HA 0.144 nan 4.420 nan 0.000 0.271 85 P C -0.943 176.361 177.300 0.007 0.000 1.220 85 P CA -0.205 62.888 63.100 -0.011 0.000 0.768 85 P CB 0.365 32.061 31.700 -0.007 0.000 0.848 86 M N 2.999 122.600 119.600 0.002 0.000 2.044 86 M HA 0.240 4.719 4.480 -0.002 0.000 0.333 86 M C -0.085 176.232 176.300 0.029 0.000 1.004 86 M CA -0.508 54.803 55.300 0.018 0.000 0.954 86 M CB 0.682 33.263 32.600 -0.030 0.000 1.468 86 M HN 0.274 nan 8.290 nan 0.000 0.414 87 E N 5.486 125.725 120.200 0.066 0.000 2.229 87 E HA 0.407 4.755 4.350 -0.002 0.000 0.283 87 E C -1.447 175.214 176.600 0.101 0.000 1.030 87 E CA -0.373 56.065 56.400 0.065 0.000 0.836 87 E CB 0.983 30.715 29.700 0.053 0.000 1.068 87 E HN 0.747 nan 8.360 nan 0.000 0.401 88 I N 2.887 123.499 120.570 0.070 0.000 2.474 88 I HA 0.190 4.358 4.170 -0.002 0.000 0.294 88 I C -0.243 175.915 176.117 0.067 0.000 1.005 88 I CA -0.792 60.559 61.300 0.085 0.000 1.113 88 I CB 2.124 40.154 38.000 0.049 0.000 1.289 88 I HN 0.360 nan 8.210 nan 0.000 0.436 89 S N 6.672 122.420 115.700 0.079 0.000 2.430 89 S HA 0.498 4.966 4.470 -0.002 0.000 0.289 89 S C -0.189 174.439 174.600 0.047 0.000 1.143 89 S CA -0.628 57.605 58.200 0.055 0.000 1.067 89 S CB 0.376 63.606 63.200 0.049 0.000 0.964 89 S HN 0.310 nan 8.310 nan 0.000 0.485 90 L N 5.544 126.788 121.223 0.034 0.000 2.290 90 L HA 0.325 4.664 4.340 -0.002 0.000 0.284 90 L C -1.365 175.520 176.870 0.025 0.000 1.078 90 L CA -1.802 53.055 54.840 0.029 0.000 0.815 90 L CB 0.441 42.514 42.059 0.023 0.000 1.162 90 L HN 0.418 nan 8.230 nan 0.000 0.435 91 P HA 0.076 nan 4.420 nan 0.000 0.237 91 P C 0.044 177.354 177.300 0.016 0.000 1.178 91 P CA 0.966 64.079 63.100 0.021 0.000 0.766 91 P CB 0.389 32.102 31.700 0.022 0.000 0.876 92 I N -0.606 119.974 120.570 0.015 0.000 2.571 92 I HA 0.405 4.574 4.170 -0.002 0.000 0.289 92 I C -0.140 175.983 176.117 0.011 0.000 1.115 92 I CA -1.434 59.874 61.300 0.012 0.000 1.045 92 I CB 2.209 40.216 38.000 0.011 0.000 1.238 92 I HN -0.228 nan 8.210 nan 0.000 0.424 93 A N 7.141 129.967 122.820 0.010 0.000 2.498 93 A HA 0.506 4.825 4.320 -0.002 0.000 0.239 93 A C -0.418 177.171 177.584 0.008 0.000 1.068 93 A CA 0.254 52.297 52.037 0.009 0.000 0.766 93 A CB 0.232 19.237 19.000 0.008 0.000 1.003 93 A HN 0.678 nan 8.150 nan 0.000 0.497 94 L N 1.576 122.804 121.223 0.008 0.000 2.334 94 L HA 0.523 4.862 4.340 -0.002 0.000 0.272 94 L C 0.483 177.357 176.870 0.006 0.000 1.020 94 L CA -0.380 54.464 54.840 0.007 0.000 0.812 94 L CB 2.018 44.082 42.059 0.008 0.000 1.264 94 L HN 0.752 nan 8.230 nan 0.000 0.439 95 S N 0.001 115.704 115.700 0.004 0.000 2.677 95 S HA 0.426 4.895 4.470 -0.002 0.000 0.304 95 S C -0.944 173.658 174.600 0.002 0.000 1.108 95 S CA -0.926 57.276 58.200 0.003 0.000 0.944 95 S CB 1.825 65.026 63.200 0.002 0.000 1.127 95 S HN 0.380 nan 8.310 nan 0.000 0.511 96 K N 2.107 122.508 120.400 0.002 0.000 2.586 96 K HA -0.059 4.259 4.320 -0.002 0.000 0.280 96 K C 0.261 176.861 176.600 -0.000 0.000 0.972 96 K CA 0.384 56.672 56.287 0.001 0.000 1.040 96 K CB -0.061 32.439 32.500 0.000 0.000 0.870 96 K HN 0.563 nan 8.250 nan 0.000 0.497 97 N N 0.329 119.029 118.700 -0.001 0.000 2.809 97 N HA -0.229 4.510 4.740 -0.002 0.000 0.244 97 N C -0.633 174.876 175.510 -0.003 0.000 1.018 97 N CA 1.355 54.404 53.050 -0.003 0.000 0.917 97 N CB -0.717 37.767 38.487 -0.006 0.000 1.130 97 N HN 0.645 nan 8.380 nan 0.000 0.591 98 Q N 0.753 120.553 119.800 -0.000 0.000 2.259 98 Q HA 0.333 4.671 4.340 -0.002 0.000 0.246 98 Q C -0.031 175.971 176.000 0.004 0.000 0.920 98 Q CA 0.054 55.858 55.803 0.001 0.000 0.895 98 Q CB 1.083 29.822 28.738 0.002 0.000 1.220 98 Q HN 0.232 nan 8.270 nan 0.000 0.439 99 E N 1.996 122.199 120.200 0.004 0.000 2.238 99 E HA 0.511 4.860 4.350 -0.002 0.000 0.267 99 E C -0.831 175.776 176.600 0.011 0.000 0.887 99 E CA -0.702 55.703 56.400 0.009 0.000 0.769 99 E CB 1.535 31.239 29.700 0.007 0.000 1.187 99 E HN 0.374 nan 8.360 nan 0.000 0.416 100 I N -1.161 119.419 120.570 0.017 0.000 2.957 100 I HA 0.625 4.793 4.170 -0.002 0.000 0.310 100 I C -0.645 175.490 176.117 0.029 0.000 1.063 100 I CA -1.361 59.952 61.300 0.021 0.000 1.033 100 I CB 1.621 39.634 38.000 0.021 0.000 1.230 100 I HN 0.312 nan 8.210 nan 0.000 0.447 101 V N 4.260 124.194 119.914 0.033 0.000 2.531 101 V HA 0.669 4.788 4.120 -0.002 0.000 0.301 101 V C -1.019 175.102 176.094 0.044 0.000 1.034 101 V CA -0.422 61.905 62.300 0.045 0.000 0.865 101 V CB 1.375 33.231 31.823 0.056 0.000 0.995 101 V HN 0.677 nan 8.190 nan 0.000 0.424 102 I N 5.488 126.085 120.570 0.045 0.000 2.355 102 I HA 0.538 4.707 4.170 -0.002 0.000 0.288 102 I C -0.082 176.063 176.117 0.046 0.000 0.999 102 I CA -0.407 60.916 61.300 0.038 0.000 1.163 102 I CB 1.719 39.733 38.000 0.024 0.000 1.316 102 I HN 0.702 nan 8.210 nan 0.000 0.454 103 E N 7.270 127.500 120.200 0.051 0.000 2.174 103 E HA 0.548 4.897 4.350 -0.002 0.000 0.282 103 E C -1.236 175.395 176.600 0.052 0.000 0.992 103 E CA -0.644 55.794 56.400 0.064 0.000 0.803 103 E CB 1.361 31.103 29.700 0.070 0.000 1.090 103 E HN 0.521 nan 8.360 nan 0.000 0.396 104 I N 3.002 123.616 120.570 0.074 0.000 2.406 104 I HA 0.164 4.333 4.170 -0.002 0.000 0.290 104 I C -0.177 176.042 176.117 0.170 0.000 0.999 104 I CA -0.530 60.817 61.300 0.079 0.000 1.124 104 I CB 2.087 40.108 38.000 0.034 0.000 1.289 104 I HN 0.322 nan 8.210 nan 0.000 0.441 105 S N 6.816 122.566 115.700 0.083 0.000 2.399 105 S HA 0.565 5.033 4.470 -0.002 0.000 0.301 105 S C -0.606 174.029 174.600 0.058 0.000 1.093 105 S CA -0.429 57.781 58.200 0.016 0.000 1.077 105 S CB -0.198 63.000 63.200 -0.004 0.000 0.980 105 S HN 0.428 nan 8.310 nan 0.000 0.494 106 F N 1.095 121.022 119.950 -0.038 0.000 2.629 106 F HA 0.799 5.325 4.527 -0.002 0.000 0.316 106 F C -0.595 175.192 175.800 -0.021 0.000 1.081 106 F CA -1.198 56.780 58.000 -0.037 0.000 0.954 106 F CB 1.326 40.295 39.000 -0.052 0.000 1.337 106 F HN 0.286 nan 8.300 nan 0.000 0.474 107 E N 1.075 121.378 120.200 0.171 0.000 2.256 107 E HA 0.414 4.763 4.350 -0.002 0.000 0.268 107 E C -1.132 175.596 176.600 0.213 0.000 0.877 107 E CA -0.950 55.513 56.400 0.105 0.000 0.757 107 E CB 2.196 31.912 29.700 0.026 0.000 1.183 107 E HN 0.866 nan 8.360 nan 0.000 0.418 108 T N 0.107 114.792 114.554 0.218 0.000 2.874 108 T HA 0.349 4.698 4.350 -0.002 0.000 0.281 108 T C 0.436 175.201 174.700 0.108 0.000 0.994 108 T CA -0.826 61.381 62.100 0.178 0.000 1.015 108 T CB 1.634 70.626 68.868 0.206 0.000 1.028 108 T HN 0.247 nan 8.240 nan 0.000 0.523 109 S N 1.231 116.983 115.700 0.087 0.000 2.586 109 S HA 0.363 4.832 4.470 -0.002 0.000 0.274 109 S C -1.663 172.971 174.600 0.057 0.000 1.281 109 S CA -1.688 56.541 58.200 0.049 0.000 1.035 109 S CB 0.484 63.707 63.200 0.039 0.000 0.962 109 S HN 0.588 nan 8.310 nan 0.000 0.512 110 P HA 0.095 nan 4.420 nan 0.000 0.226 110 P C 0.006 177.336 177.300 0.051 0.000 1.153 110 P CA 0.805 63.864 63.100 -0.067 0.000 0.777 110 P CB 0.034 31.584 31.700 -0.250 0.000 0.794 111 K N -0.348 120.072 120.400 0.033 0.000 2.551 111 K HA 0.124 4.442 4.320 -0.002 0.000 0.204 111 K C 0.502 177.125 176.600 0.037 0.000 1.033 111 K CA -0.061 56.245 56.287 0.031 0.000 1.187 111 K CB -0.500 32.006 32.500 0.010 0.000 0.900 111 K HN -0.059 nan 8.250 nan 0.000 0.499 112 S N 0.975 116.719 115.700 0.073 0.000 2.546 112 S HA -0.054 4.415 4.470 -0.002 0.000 0.290 112 S C 1.399 175.991 174.600 -0.013 0.000 1.262 112 S CA -0.076 58.156 58.200 0.052 0.000 1.083 112 S CB 0.387 63.638 63.200 0.084 0.000 0.859 112 S HN 0.484 nan 8.310 nan 0.000 0.495 113 S N 4.311 120.009 115.700 -0.003 0.000 2.500 113 S HA -0.039 4.430 4.470 -0.002 0.000 0.239 113 S C 1.664 176.136 174.600 -0.214 0.000 0.989 113 S CA 0.602 58.751 58.200 -0.086 0.000 0.951 113 S CB -0.405 62.819 63.200 0.040 0.000 0.759 113 S HN 0.958 nan 8.310 nan 0.000 0.523 114 A N 0.578 123.352 122.820 -0.077 0.000 2.178 114 A HA 0.551 4.870 4.320 -0.002 0.000 0.211 114 A C 0.750 178.289 177.584 -0.076 0.000 1.157 114 A CA 0.045 52.058 52.037 -0.040 0.000 0.780 114 A CB -0.156 18.863 19.000 0.031 0.000 0.828 114 A HN 0.548 nan 8.150 nan 0.000 0.476 115 L N -1.468 119.652 121.223 -0.172 0.000 2.333 115 L HA 0.535 4.873 4.340 -0.002 0.000 0.263 115 L C -0.386 176.213 176.870 -0.453 0.000 1.014 115 L CA -0.670 53.981 54.840 -0.316 0.000 0.820 115 L CB 2.000 43.846 42.059 -0.354 0.000 1.352 115 L HN 0.183 nan 8.230 nan 0.000 0.421 116 Q N 0.847 120.248 119.800 -0.665 0.000 2.303 116 Q HA 0.325 4.664 4.340 -0.002 0.000 0.267 116 Q C -2.100 173.621 176.000 -0.464 0.000 1.011 116 Q CA -0.527 54.926 55.803 -0.583 0.000 0.740 116 Q CB 1.550 29.895 28.738 -0.654 0.000 1.250 116 Q HN 0.516 nan 8.270 nan 0.000 0.458 117 W N 5.406 126.626 121.300 -0.134 0.000 2.314 117 W HA 0.426 5.085 4.660 -0.002 0.000 0.310 117 W C -0.567 175.997 176.519 0.075 0.000 1.075 117 W CA -0.428 56.938 57.345 0.036 0.000 1.253 117 W CB 0.829 30.316 29.460 0.046 0.000 1.238 117 W HN 0.387 nan 8.180 nan 0.000 0.440 118 L N 4.089 125.522 121.223 0.351 0.000 2.307 118 L HA 0.483 4.822 4.340 -0.002 0.000 0.282 118 L C 0.953 177.955 176.870 0.220 0.000 1.051 118 L CA -0.895 54.090 54.840 0.242 0.000 0.804 118 L CB 1.051 43.228 42.059 0.197 0.000 1.197 118 L HN 0.394 nan 8.230 nan 0.000 0.431 119 T N -0.957 113.682 114.554 0.142 0.000 2.868 119 T HA 0.213 4.562 4.350 -0.002 0.000 0.292 119 T C -1.870 172.870 174.700 0.067 0.000 1.028 119 T CA -1.629 60.524 62.100 0.090 0.000 1.059 119 T CB 1.194 70.097 68.868 0.059 0.000 0.991 119 T HN 0.348 nan 8.240 nan 0.000 0.531 120 P HA -0.143 nan 4.420 nan 0.000 0.218 120 P C 1.549 178.868 177.300 0.032 0.000 1.146 120 P CA 1.010 64.127 63.100 0.029 0.000 0.813 120 P CB 0.018 31.710 31.700 -0.013 0.000 0.778 121 E N 0.388 120.603 120.200 0.025 0.000 2.110 121 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 121 E C 1.817 178.438 176.600 0.034 0.000 0.988 121 E CA 1.116 57.530 56.400 0.023 0.000 0.804 121 E CB -1.097 28.612 29.700 0.015 0.000 0.745 121 E HN 0.429 nan 8.360 nan 0.000 0.458 122 Q N 1.141 120.969 119.800 0.047 0.000 2.488 122 Q HA -0.025 4.314 4.340 -0.002 0.000 0.211 122 Q C 0.818 176.844 176.000 0.043 0.000 0.967 122 Q CA 1.072 56.908 55.803 0.055 0.000 0.926 122 Q CB 0.020 28.803 28.738 0.075 0.000 0.992 122 Q HN 0.401 nan 8.270 nan 0.000 0.506 123 T N -4.523 110.060 114.554 0.048 0.000 2.897 123 T HA 0.281 4.630 4.350 -0.002 0.000 0.278 123 T C 1.058 175.785 174.700 0.044 0.000 0.981 123 T CA -0.643 61.484 62.100 0.046 0.000 0.973 123 T CB 1.650 70.586 68.868 0.113 0.000 1.092 123 T HN -0.189 nan 8.240 nan 0.000 0.543 124 S N 0.226 115.956 115.700 0.050 0.000 2.387 124 S HA 0.105 4.574 4.470 -0.002 0.000 0.226 124 S C 2.237 176.871 174.600 0.057 0.000 1.026 124 S CA 0.966 59.196 58.200 0.049 0.000 0.972 124 S CB -0.850 62.382 63.200 0.053 0.000 0.814 124 S HN 0.939 nan 8.310 nan 0.000 0.477 125 G N 0.789 109.638 108.800 0.081 0.000 2.464 125 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.217 125 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.217 125 G C 0.547 175.471 174.900 0.040 0.000 1.138 125 G CA 0.578 45.724 45.100 0.076 0.000 0.793 125 G HN 0.301 nan 8.290 nan 0.000 0.539 126 K N -0.830 119.593 120.400 0.038 0.000 3.584 126 K HA -0.164 4.155 4.320 -0.002 0.000 0.300 126 K C 1.016 177.593 176.600 -0.039 0.000 1.285 126 K CA 1.667 57.958 56.287 0.007 0.000 1.008 126 K CB -1.389 31.113 32.500 0.002 0.000 1.271 126 K HN 0.514 nan 8.250 nan 0.000 0.447 127 E N 0.334 120.484 120.200 -0.084 0.000 2.489 127 E HA 0.093 4.441 4.350 -0.002 0.000 0.204 127 E C 0.220 176.567 176.600 -0.422 0.000 1.006 127 E CA 0.272 56.513 56.400 -0.265 0.000 0.936 127 E CB 0.449 29.921 29.700 -0.381 0.000 1.002 127 E HN 0.422 nan 8.360 nan 0.000 0.488 128 H N -0.111 118.953 119.070 -0.011 0.000 2.961 128 H HA 0.309 4.864 4.556 -0.002 0.000 0.371 128 H C -2.344 172.932 175.328 -0.087 0.000 1.190 128 H CA -1.780 54.231 56.048 -0.060 0.000 1.138 128 H CB 2.170 31.905 29.762 -0.045 0.000 1.816 128 H HN -0.114 nan 8.280 nan 0.000 0.551 129 P HA 0.156 nan 4.420 nan 0.000 0.293 129 P C -1.047 176.178 177.300 -0.125 0.000 1.298 129 P CA -0.085 62.875 63.100 -0.234 0.000 0.757 129 P CB 1.449 32.747 31.700 -0.670 0.000 1.262 130 Y N -1.230 119.020 120.300 -0.083 0.000 2.521 130 Y HA 0.545 5.094 4.550 -0.002 0.000 0.328 130 Y C -1.820 174.295 175.900 0.358 0.000 1.151 130 Y CA -1.055 57.143 58.100 0.163 0.000 1.054 130 Y CB 1.255 39.799 38.460 0.139 0.000 1.338 130 Y HN 0.343 nan 8.280 nan 0.000 0.453 131 L N 7.012 128.491 121.223 0.426 0.000 2.422 131 L HA 0.881 5.220 4.340 -0.002 0.000 0.264 131 L C -2.070 174.844 176.870 0.074 0.000 0.984 131 L CA -0.693 54.166 54.840 0.033 0.000 0.819 131 L CB 1.778 43.490 42.059 -0.578 0.000 1.330 131 L HN 0.490 nan 8.230 nan 0.000 0.410 132 F N 1.679 121.632 119.950 0.004 0.000 2.601 132 F HA 0.894 5.420 4.527 -0.002 0.000 0.309 132 F C -0.739 175.110 175.800 0.082 0.000 1.089 132 F CA -0.454 57.599 58.000 0.088 0.000 0.940 132 F CB 1.113 40.239 39.000 0.210 0.000 1.273 132 F HN 0.629 nan 8.300 nan 0.000 0.450 133 S N 1.850 117.792 115.700 0.405 0.000 2.718 133 S HA 0.788 5.257 4.470 -0.002 0.000 0.300 133 S C -0.933 173.933 174.600 0.443 0.000 1.117 133 S CA -0.590 57.756 58.200 0.243 0.000 1.002 133 S CB 1.904 65.146 63.200 0.069 0.000 1.092 133 S HN 1.004 nan 8.310 nan 0.000 0.542 134 Q N 0.160 120.127 119.800 0.279 0.000 3.025 134 Q HA 0.395 4.734 4.340 -0.002 0.000 0.216 134 Q C -0.757 175.328 176.000 0.142 0.000 0.828 134 Q CA -0.460 55.500 55.803 0.261 0.000 0.806 134 Q CB 0.066 29.065 28.738 0.436 0.000 1.423 134 Q HN 0.763 nan 8.270 nan 0.000 0.455 135 C N 1.751 121.102 119.300 0.086 0.000 2.485 135 C HA 0.141 4.599 4.460 -0.002 0.000 0.278 135 C C 1.106 176.165 174.990 0.116 0.000 1.356 135 C CA 0.110 59.201 59.018 0.121 0.000 1.747 135 C CB -0.281 27.495 27.740 0.060 0.000 2.001 135 C HN 0.785 nan 8.230 nan 0.000 0.501 136 Q N 0.578 120.400 119.800 0.037 0.000 2.311 136 Q HA 0.326 4.665 4.340 -0.002 0.000 0.272 136 Q C 0.890 176.718 176.000 -0.288 0.000 1.012 136 Q CA 0.252 55.952 55.803 -0.171 0.000 0.891 136 Q CB 0.900 29.520 28.738 -0.197 0.000 1.201 136 Q HN 0.504 nan 8.270 nan 0.000 0.391 137 A N 5.059 127.531 122.820 -0.582 0.000 1.871 137 A HA 0.040 4.359 4.320 -0.002 0.000 0.211 137 A C 1.184 178.451 177.584 -0.530 0.000 1.207 137 A CA 0.918 52.322 52.037 -1.055 0.000 0.620 137 A CB -0.012 17.885 19.000 -1.838 0.000 0.860 137 A HN 0.827 nan 8.150 nan 0.000 0.450 138 I N -4.767 115.484 120.570 -0.531 0.000 3.064 138 I HA 0.442 4.611 4.170 -0.002 0.000 0.340 138 I C 0.043 175.902 176.117 -0.430 0.000 1.405 138 I CA -0.360 60.745 61.300 -0.324 0.000 0.912 138 I CB 0.191 38.058 38.000 -0.221 0.000 1.993 138 I HN 0.133 nan 8.210 nan 0.000 0.547 139 H N -0.146 118.903 119.070 -0.035 0.000 2.705 139 H HA 0.151 4.706 4.556 -0.002 0.000 0.269 139 H C 1.876 177.188 175.328 -0.027 0.000 0.998 139 H CA 0.111 56.147 56.048 -0.021 0.000 1.193 139 H CB 0.640 30.398 29.762 -0.008 0.000 1.485 139 H HN 0.700 nan 8.280 nan 0.000 0.521 140 C N 2.315 121.640 119.300 0.042 0.000 2.401 140 C HA -0.183 4.276 4.460 -0.002 0.000 0.276 140 C C 3.030 177.983 174.990 -0.062 0.000 1.233 140 C CA 1.516 60.522 59.018 -0.019 0.000 1.753 140 C CB -0.718 27.004 27.740 -0.030 0.000 2.029 140 C HN 0.652 nan 8.230 nan 0.000 0.478 141 R N 1.009 121.479 120.500 -0.050 0.000 2.249 141 R HA -0.053 4.286 4.340 -0.002 0.000 0.230 141 R C 1.663 177.924 176.300 -0.064 0.000 1.121 141 R CA 1.757 57.814 56.100 -0.071 0.000 0.997 141 R CB -0.569 29.699 30.300 -0.053 0.000 0.867 141 R HN 0.524 nan 8.270 nan 0.000 0.465 142 A N 0.408 123.216 122.820 -0.020 0.000 2.275 142 A HA 0.271 4.590 4.320 -0.002 0.000 0.212 142 A C 1.653 179.225 177.584 -0.020 0.000 1.201 142 A CA 0.040 52.082 52.037 0.008 0.000 0.843 142 A CB 0.095 19.140 19.000 0.075 0.000 0.873 142 A HN 0.347 nan 8.150 nan 0.000 0.492 143 I N -1.293 119.226 120.570 -0.085 0.000 4.124 143 I HA 0.229 4.398 4.170 -0.002 0.000 0.311 143 I C -0.294 175.621 176.117 -0.337 0.000 1.259 143 I CA 0.240 61.473 61.300 -0.112 0.000 1.315 143 I CB 0.778 38.717 38.000 -0.103 0.000 1.223 143 I HN 0.347 nan 8.210 nan 0.000 0.441 144 L N -3.224 117.738 121.223 -0.435 0.000 2.710 144 L HA 0.663 5.001 4.340 -0.002 0.000 0.260 144 L C -3.228 173.388 176.870 -0.423 0.000 0.993 144 L CA -1.909 52.479 54.840 -0.753 0.000 0.877 144 L CB 0.509 42.024 42.059 -0.907 0.000 1.461 144 L HN -0.305 nan 8.230 nan 0.000 0.413 145 P HA 0.477 nan 4.420 nan 0.000 0.276 145 P C -0.874 176.321 177.300 -0.175 0.000 1.235 145 P CA -0.283 62.682 63.100 -0.224 0.000 0.772 145 P CB 0.778 32.364 31.700 -0.190 0.000 0.871 146 C N 0.636 119.864 119.300 -0.120 0.000 3.259 146 C HA 0.364 4.823 4.460 -0.002 0.000 0.344 146 C C -0.937 174.022 174.990 -0.051 0.000 1.401 146 C CA -0.907 58.059 59.018 -0.087 0.000 1.219 146 C CB 0.728 28.408 27.740 -0.100 0.000 1.521 146 C HN 0.454 nan 8.230 nan 0.000 0.455 147 Q N 1.085 120.866 119.800 -0.033 0.000 2.472 147 Q HA 0.212 4.551 4.340 -0.002 0.000 0.227 147 Q C -0.732 175.269 176.000 0.002 0.000 1.156 147 Q CA 0.221 56.016 55.803 -0.013 0.000 0.924 147 Q CB 0.430 29.163 28.738 -0.008 0.000 1.354 147 Q HN 0.599 nan 8.270 nan 0.000 0.525 148 D N 2.435 122.841 120.400 0.010 0.000 2.688 148 D HA 0.040 4.679 4.640 -0.002 0.000 0.228 148 D C -0.905 175.455 176.300 0.100 0.000 1.116 148 D CA 0.329 54.357 54.000 0.047 0.000 1.023 148 D CB 0.142 40.956 40.800 0.024 0.000 1.100 148 D HN 0.287 nan 8.370 nan 0.000 0.487 149 T N 0.608 115.213 114.554 0.084 0.000 2.933 149 T HA 0.387 4.736 4.350 -0.002 0.000 0.305 149 T C -2.335 172.377 174.700 0.020 0.000 1.092 149 T CA -1.702 60.428 62.100 0.050 0.000 1.008 149 T CB 1.941 70.811 68.868 0.003 0.000 1.102 149 T HN -0.114 nan 8.240 nan 0.000 0.469 150 P HA 0.052 nan 4.420 nan 0.000 0.237 150 P C 1.169 178.411 177.300 -0.096 0.000 1.178 150 P CA 0.415 63.463 63.100 -0.087 0.000 0.766 150 P CB -0.053 31.373 31.700 -0.456 0.000 0.876 151 S N -1.780 113.859 115.700 -0.100 0.000 2.561 151 S HA 0.078 4.546 4.470 -0.002 0.000 0.225 151 S C 0.755 175.334 174.600 -0.034 0.000 0.977 151 S CA -0.065 58.091 58.200 -0.073 0.000 0.926 151 S CB -0.688 62.472 63.200 -0.066 0.000 0.769 151 S HN -0.088 nan 8.310 nan 0.000 0.533 152 V N 1.712 121.615 119.914 -0.019 0.000 2.555 152 V HA 0.500 4.618 4.120 -0.002 0.000 0.302 152 V C -0.431 175.665 176.094 0.004 0.000 1.038 152 V CA -0.777 61.521 62.300 -0.004 0.000 0.887 152 V CB 1.881 33.704 31.823 -0.001 0.000 0.991 152 V HN 0.251 nan 8.190 nan 0.000 0.434 153 K N 5.264 125.672 120.400 0.013 0.000 2.378 153 K HA 0.860 5.179 4.320 -0.002 0.000 0.252 153 K C -1.316 175.304 176.600 0.033 0.000 0.931 153 K CA -0.672 55.630 56.287 0.025 0.000 0.794 153 K CB 2.513 35.039 32.500 0.044 0.000 1.181 153 K HN 0.628 nan 8.250 nan 0.000 0.425 154 L N -1.662 119.586 121.223 0.043 0.000 2.409 154 L HA 0.647 4.986 4.340 -0.002 0.000 0.255 154 L C -0.128 176.794 176.870 0.087 0.000 1.027 154 L CA -1.043 53.831 54.840 0.057 0.000 0.834 154 L CB 1.738 43.817 42.059 0.033 0.000 1.426 154 L HN 0.608 nan 8.230 nan 0.000 0.411 155 T N -1.697 112.924 114.554 0.111 0.000 2.897 155 T HA 0.780 5.129 4.350 -0.002 0.000 0.278 155 T C -0.790 173.893 174.700 -0.028 0.000 0.981 155 T CA -0.471 61.702 62.100 0.120 0.000 0.973 155 T CB 1.421 70.420 68.868 0.218 0.000 1.092 155 T HN 0.975 nan 8.240 nan 0.000 0.543 156 Y N -1.913 118.283 120.300 -0.174 0.000 2.641 156 Y HA 0.645 5.193 4.550 -0.002 0.000 0.333 156 Y C -1.180 174.704 175.900 -0.025 0.000 1.174 156 Y CA -1.195 56.674 58.100 -0.384 0.000 1.057 156 Y CB 0.857 39.172 38.460 -0.242 0.000 1.322 156 Y HN 1.023 nan 8.280 nan 0.000 0.457 157 T N 0.444 115.150 114.554 0.253 0.000 2.900 157 T HA 0.983 5.332 4.350 -0.002 0.000 0.295 157 T C -0.829 174.138 174.700 0.444 0.000 1.044 157 T CA -0.263 62.049 62.100 0.352 0.000 0.995 157 T CB 1.685 70.809 68.868 0.427 0.000 1.072 157 T HN 1.686 nan 8.240 nan 0.000 0.473 158 A N 2.002 125.064 122.820 0.403 0.000 2.572 158 A HA 0.796 5.115 4.320 -0.002 0.000 0.295 158 A C -1.288 176.489 177.584 0.322 0.000 1.072 158 A CA -1.090 51.125 52.037 0.296 0.000 0.691 158 A CB 1.515 20.716 19.000 0.336 0.000 1.291 158 A HN 0.926 nan 8.150 nan 0.000 0.404 159 E N 0.852 121.173 120.200 0.202 0.000 2.246 159 E HA 0.547 4.896 4.350 -0.002 0.000 0.266 159 E C -1.372 175.332 176.600 0.173 0.000 0.880 159 E CA -0.882 55.631 56.400 0.188 0.000 0.762 159 E CB 2.178 31.963 29.700 0.141 0.000 1.180 159 E HN 0.882 nan 8.360 nan 0.000 0.416 160 V N 1.058 121.116 119.914 0.240 0.000 2.531 160 V HA 0.498 4.617 4.120 -0.002 0.000 0.301 160 V C -0.867 175.341 176.094 0.190 0.000 1.034 160 V CA -0.395 62.026 62.300 0.201 0.000 0.865 160 V CB 1.883 33.839 31.823 0.223 0.000 0.995 160 V HN 0.703 nan 8.190 nan 0.000 0.424 161 S N 5.184 120.954 115.700 0.117 0.000 2.475 161 S HA 0.750 5.219 4.470 -0.002 0.000 0.281 161 S C -0.500 174.177 174.600 0.128 0.000 1.198 161 S CA 0.063 58.326 58.200 0.106 0.000 1.063 161 S CB 0.686 63.921 63.200 0.058 0.000 0.972 161 S HN 1.886 nan 8.310 nan 0.000 0.486 162 V N 2.956 122.974 119.914 0.174 0.000 3.007 162 V HA 0.748 4.867 4.120 -0.002 0.000 0.311 162 V C -3.024 173.182 176.094 0.186 0.000 1.120 162 V CA -2.947 59.473 62.300 0.199 0.000 0.980 162 V CB 1.443 33.415 31.823 0.247 0.000 1.033 162 V HN 0.570 nan 8.190 nan 0.000 0.429 163 P HA 0.087 nan 4.420 nan 0.000 0.258 163 P C 0.615 177.996 177.300 0.136 0.000 1.172 163 P CA 0.429 63.626 63.100 0.162 0.000 0.762 163 P CB 0.250 32.068 31.700 0.196 0.000 0.764 164 K N 3.602 124.060 120.400 0.097 0.000 2.148 164 K HA -0.270 4.049 4.320 -0.002 0.000 0.213 164 K C 1.561 178.209 176.600 0.080 0.000 1.050 164 K CA 1.890 58.221 56.287 0.074 0.000 0.932 164 K CB -0.333 32.197 32.500 0.049 0.000 0.717 164 K HN 0.589 nan 8.250 nan 0.000 0.462 165 E N 1.466 121.703 120.200 0.062 0.000 2.418 165 E HA -0.085 4.264 4.350 -0.002 0.000 0.197 165 E C 0.621 177.181 176.600 -0.066 0.000 1.026 165 E CA 0.588 56.990 56.400 0.004 0.000 0.862 165 E CB -0.128 29.578 29.700 0.010 0.000 0.799 165 E HN 0.338 nan 8.360 nan 0.000 0.518 166 L N 0.957 122.186 121.223 0.011 0.000 2.334 166 L HA 0.440 4.779 4.340 -0.002 0.000 0.270 166 L C -0.220 176.699 176.870 0.081 0.000 1.018 166 L CA -1.304 53.530 54.840 -0.011 0.000 0.811 166 L CB 2.076 44.151 42.059 0.028 0.000 1.271 166 L HN -0.233 nan 8.230 nan 0.000 0.443 167 V N 0.853 120.735 119.914 -0.054 0.000 2.483 167 V HA 0.697 4.815 4.120 -0.002 0.000 0.295 167 V C 0.124 175.968 176.094 -0.416 0.000 1.035 167 V CA -0.563 61.590 62.300 -0.246 0.000 0.896 167 V CB 1.471 33.203 31.823 -0.153 0.000 0.986 167 V HN 0.849 nan 8.190 nan 0.000 0.447 168 A N 5.775 128.114 122.820 -0.803 0.000 2.342 168 A HA 0.949 5.267 4.320 -0.002 0.000 0.323 168 A C -0.951 176.430 177.584 -0.338 0.000 1.125 168 A CA -0.524 51.233 52.037 -0.466 0.000 0.785 168 A CB 0.923 19.810 19.000 -0.188 0.000 1.221 168 A HN 0.786 nan 8.150 nan 0.000 0.463 169 L N 1.778 122.784 121.223 -0.362 0.000 2.371 169 L HA 0.741 5.079 4.340 -0.002 0.000 0.262 169 L C -0.321 176.150 176.870 -0.666 0.000 1.006 169 L CA -0.498 54.071 54.840 -0.453 0.000 0.818 169 L CB 2.210 43.931 42.059 -0.564 0.000 1.354 169 L HN 0.714 nan 8.230 nan 0.000 0.415 170 M N 0.062 119.153 119.600 -0.848 0.000 2.716 170 M HA 0.296 4.774 4.480 -0.002 0.000 0.278 170 M C -0.192 175.947 176.300 -0.269 0.000 1.281 170 M CA -0.697 54.226 55.300 -0.629 0.000 0.814 170 M CB 2.490 34.553 32.600 -0.896 0.000 1.719 170 M HN 0.590 nan 8.290 nan 0.000 0.457 171 S N 0.248 115.876 115.700 -0.119 0.000 4.085 171 S HA 0.628 5.096 4.470 -0.002 0.000 0.189 171 S C -0.297 174.320 174.600 0.029 0.000 1.392 171 S CA -0.233 57.937 58.200 -0.051 0.000 0.972 171 S CB -0.987 62.157 63.200 -0.092 0.000 1.482 171 S HN 0.714 nan 8.310 nan 0.000 0.446 172 A N 1.942 124.764 122.820 0.004 0.000 2.515 172 A HA 0.683 5.001 4.320 -0.002 0.000 0.299 172 A C -1.016 176.638 177.584 0.117 0.000 1.179 172 A CA -0.937 51.110 52.037 0.016 0.000 0.656 172 A CB 0.525 19.484 19.000 -0.069 0.000 1.306 172 A HN 0.393 nan 8.150 nan 0.000 0.459 173 I N 1.286 121.924 120.570 0.114 0.000 2.395 173 I HA 0.256 4.425 4.170 -0.002 0.000 0.289 173 I C 0.632 176.865 176.117 0.193 0.000 1.023 173 I CA -0.033 61.352 61.300 0.142 0.000 1.350 173 I CB 0.681 38.736 38.000 0.091 0.000 1.409 173 I HN 0.616 nan 8.210 nan 0.000 0.507 174 R N 3.669 124.283 120.500 0.190 0.000 2.421 174 R HA -0.037 4.302 4.340 -0.002 0.000 0.305 174 R C 0.568 176.868 176.300 -0.001 0.000 1.039 174 R CA 0.063 56.213 56.100 0.084 0.000 1.003 174 R CB 0.460 30.820 30.300 0.100 0.000 0.959 174 R HN 0.531 nan 8.270 nan 0.000 0.427 175 D N 1.489 121.830 120.400 -0.098 0.000 2.355 175 D HA 0.123 4.762 4.640 -0.002 0.000 0.206 175 D C 0.243 176.503 176.300 -0.066 0.000 1.010 175 D CA 0.700 54.667 54.000 -0.055 0.000 0.875 175 D CB 0.670 41.450 40.800 -0.033 0.000 0.966 175 D HN 0.654 nan 8.370 nan 0.000 0.512 176 G N -0.165 108.565 108.800 -0.116 0.000 2.340 176 G HA2 0.342 4.301 3.960 -0.002 0.000 0.300 176 G HA3 0.342 4.301 3.960 -0.002 0.000 0.300 176 G C -1.785 173.032 174.900 -0.139 0.000 1.488 176 G CA -0.460 44.586 45.100 -0.091 0.000 0.878 176 G HN 0.201 nan 8.290 nan 0.000 0.618 177 E N -1.014 119.103 120.200 -0.138 0.000 2.241 177 E HA 0.721 5.070 4.350 -0.002 0.000 0.263 177 E C -0.622 175.833 176.600 -0.242 0.000 0.882 177 E CA -0.600 55.633 56.400 -0.278 0.000 0.769 177 E CB 2.161 31.673 29.700 -0.312 0.000 1.185 177 E HN 1.024 nan 8.360 nan 0.000 0.415 178 T N 1.183 115.574 114.554 -0.271 0.000 2.956 178 T HA 0.502 4.851 4.350 -0.002 0.000 0.312 178 T C -2.838 171.764 174.700 -0.163 0.000 1.151 178 T CA -2.189 59.807 62.100 -0.173 0.000 1.024 178 T CB 1.535 70.339 68.868 -0.107 0.000 1.140 178 T HN 0.237 nan 8.240 nan 0.000 0.473 179 P HA 0.212 nan 4.420 nan 0.000 0.265 179 P C -0.305 176.959 177.300 -0.059 0.000 1.187 179 P CA 0.072 63.124 63.100 -0.081 0.000 0.766 179 P CB 0.371 32.040 31.700 -0.051 0.000 0.820 180 D N 3.032 123.407 120.400 -0.043 0.000 2.377 180 D HA 0.321 4.959 4.640 -0.002 0.000 0.245 180 D C -2.178 174.113 176.300 -0.015 0.000 1.196 180 D CA -1.429 52.557 54.000 -0.023 0.000 0.962 180 D CB 0.023 40.818 40.800 -0.008 0.000 1.127 180 D HN 0.217 nan 8.370 nan 0.000 0.471 181 P HA 0.348 nan 4.420 nan 0.000 0.168 181 P C -1.270 176.029 177.300 -0.001 0.000 1.824 181 P CA -0.207 62.890 63.100 -0.005 0.000 1.439 181 P CB 1.072 32.768 31.700 -0.007 0.000 1.537 182 E N 2.051 122.252 120.200 0.001 0.000 4.032 182 E HA 0.074 4.423 4.350 -0.002 0.000 0.202 182 E C -0.627 175.976 176.600 0.004 0.000 1.093 182 E CA 0.040 56.441 56.400 0.003 0.000 1.472 182 E CB -0.085 29.617 29.700 0.003 0.000 1.197 182 E HN 0.422 nan 8.360 nan 0.000 0.396 183 D N -0.323 120.079 120.400 0.005 0.000 2.811 183 D HA -0.174 4.465 4.640 -0.002 0.000 0.231 183 D C -2.073 174.234 176.300 0.011 0.000 1.157 183 D CA 0.739 54.743 54.000 0.007 0.000 0.716 183 D CB -1.265 39.538 40.800 0.005 0.000 1.077 183 D HN 0.301 nan 8.370 nan 0.000 0.428 184 P HA 0.541 nan 4.420 nan 0.000 0.297 184 P C -0.930 176.384 177.300 0.024 0.000 1.287 184 P CA -0.878 62.234 63.100 0.020 0.000 1.085 184 P CB 2.410 34.122 31.700 0.020 0.000 1.558 185 S N -0.915 114.806 115.700 0.035 0.000 2.525 185 S HA 0.313 4.782 4.470 -0.002 0.000 0.242 185 S C -0.030 174.603 174.600 0.054 0.000 1.164 185 S CA -0.641 57.584 58.200 0.041 0.000 1.154 185 S CB -0.642 62.586 63.200 0.046 0.000 0.875 185 S HN 0.293 nan 8.310 nan 0.000 0.482 186 R N 0.575 121.102 120.500 0.045 0.000 2.919 186 R HA 0.613 4.952 4.340 -0.002 0.000 0.260 186 R C -0.818 175.494 176.300 0.020 0.000 1.067 186 R CA -1.091 55.042 56.100 0.055 0.000 1.003 186 R CB 1.368 31.707 30.300 0.065 0.000 1.192 186 R HN 0.033 nan 8.270 nan 0.000 0.488 187 K N 0.849 121.260 120.400 0.020 0.000 2.221 187 K HA 0.463 4.781 4.320 -0.002 0.000 0.243 187 K C -0.968 175.591 176.600 -0.068 0.000 0.968 187 K CA -0.901 55.337 56.287 -0.082 0.000 0.846 187 K CB 2.179 34.570 32.500 -0.181 0.000 1.141 187 K HN 0.472 nan 8.250 nan 0.000 0.434 188 I N 2.059 122.524 120.570 -0.175 0.000 2.390 188 I HA 0.251 4.420 4.170 -0.002 0.000 0.283 188 I C -1.587 174.412 176.117 -0.198 0.000 1.016 188 I CA -0.480 60.759 61.300 -0.101 0.000 1.151 188 I CB 0.343 38.332 38.000 -0.018 0.000 1.293 188 I HN 0.440 nan 8.210 nan 0.000 0.458 189 Y N 6.195 126.478 120.300 -0.028 0.000 2.320 189 Y HA 0.506 5.055 4.550 -0.002 0.000 0.334 189 Y C -0.032 175.679 175.900 -0.314 0.000 1.055 189 Y CA -0.324 57.672 58.100 -0.173 0.000 1.143 189 Y CB 1.413 39.831 38.460 -0.070 0.000 1.193 189 Y HN 0.415 nan 8.280 nan 0.000 0.477 190 K N 3.587 123.729 120.400 -0.429 0.000 2.221 190 K HA 0.664 4.983 4.320 -0.002 0.000 0.258 190 K C -1.665 174.462 176.600 -0.789 0.000 0.944 190 K CA -0.432 55.612 56.287 -0.405 0.000 0.823 190 K CB 1.240 33.648 32.500 -0.153 0.000 1.113 190 K HN 0.392 nan 8.250 nan 0.000 0.431 191 F N 2.352 122.359 119.950 0.096 0.000 2.601 191 F HA 0.507 5.033 4.527 -0.002 0.000 0.309 191 F C -0.738 175.062 175.800 0.001 0.000 1.089 191 F CA -1.252 56.778 58.000 0.050 0.000 0.940 191 F CB 1.298 40.341 39.000 0.071 0.000 1.273 191 F HN 0.293 nan 8.300 nan 0.000 0.450 192 I N 0.407 121.045 120.570 0.113 0.000 2.533 192 I HA 0.724 4.892 4.170 -0.002 0.000 0.290 192 I C -1.167 174.853 176.117 -0.162 0.000 1.056 192 I CA -0.881 60.401 61.300 -0.031 0.000 1.057 192 I CB 2.104 40.107 38.000 0.005 0.000 1.240 192 I HN 0.512 nan 8.210 nan 0.000 0.423 193 Q N 4.448 124.029 119.800 -0.366 0.000 2.454 193 Q HA 0.456 4.795 4.340 -0.002 0.000 0.255 193 Q C -0.136 175.759 176.000 -0.174 0.000 1.034 193 Q CA -0.224 55.365 55.803 -0.356 0.000 0.736 193 Q CB 1.733 30.057 28.738 -0.690 0.000 1.210 193 Q HN 0.767 nan 8.270 nan 0.000 0.500 194 K N 1.300 121.641 120.400 -0.098 0.000 2.228 194 K HA 0.104 4.423 4.320 -0.002 0.000 0.202 194 K C 0.003 176.529 176.600 -0.123 0.000 1.051 194 K CA 0.546 56.780 56.287 -0.089 0.000 0.960 194 K CB 0.499 32.940 32.500 -0.099 0.000 0.743 194 K HN 0.353 nan 8.250 nan 0.000 0.458 195 V N 3.786 123.615 119.914 -0.141 0.000 2.498 195 V HA 0.133 4.252 4.120 -0.002 0.000 0.279 195 V C -2.321 173.765 176.094 -0.012 0.000 1.048 195 V CA -2.173 60.005 62.300 -0.204 0.000 0.967 195 V CB 0.825 32.276 31.823 -0.620 0.000 0.988 195 V HN 0.065 nan 8.190 nan 0.000 0.473 196 P HA 0.328 nan 4.420 nan 0.000 0.271 196 P C -0.603 176.784 177.300 0.144 0.000 1.220 196 P CA 0.215 63.355 63.100 0.068 0.000 0.768 196 P CB 0.516 32.238 31.700 0.036 0.000 0.848 197 I N 0.533 121.178 120.570 0.125 0.000 2.934 197 I HA 0.689 4.858 4.170 -0.002 0.000 0.306 197 I C -2.831 173.275 176.117 -0.017 0.000 1.110 197 I CA -3.613 57.737 61.300 0.083 0.000 1.019 197 I CB 2.530 40.584 38.000 0.090 0.000 1.227 197 I HN 0.016 nan 8.210 nan 0.000 0.434 198 P HA 0.075 nan 4.420 nan 0.000 0.271 198 P C 0.841 178.029 177.300 -0.187 0.000 1.218 198 P CA -0.401 62.624 63.100 -0.125 0.000 0.780 198 P CB 0.874 32.481 31.700 -0.154 0.000 0.901 199 C N 0.895 120.163 119.300 -0.053 0.000 2.422 199 C HA -0.119 4.340 4.460 -0.002 0.000 0.286 199 C C 2.466 177.424 174.990 -0.053 0.000 1.412 199 C CA 0.318 59.292 59.018 -0.072 0.000 1.786 199 C CB -2.577 25.135 27.740 -0.046 0.000 1.835 199 C HN 0.639 nan 8.230 nan 0.000 0.533 200 Y N 0.506 120.823 120.300 0.029 0.000 2.639 200 Y HA 0.284 4.832 4.550 -0.002 0.000 0.297 200 Y C 1.796 177.672 175.900 -0.040 0.000 1.151 200 Y CA 0.456 58.575 58.100 0.031 0.000 1.335 200 Y CB -0.808 37.754 38.460 0.170 0.000 0.994 200 Y HN 0.267 nan 8.280 nan 0.000 0.548 201 L N 0.766 121.702 121.223 -0.480 0.000 2.592 201 L HA 0.223 4.562 4.340 -0.002 0.000 0.227 201 L C 0.412 177.132 176.870 -0.252 0.000 1.127 201 L CA -0.117 54.480 54.840 -0.405 0.000 0.884 201 L CB 0.045 41.797 42.059 -0.511 0.000 1.065 201 L HN 0.184 nan 8.230 nan 0.000 0.457 202 I N 1.128 121.561 120.570 -0.228 0.000 2.533 202 I HA 0.159 4.327 4.170 -0.002 0.000 0.284 202 I C 0.385 176.360 176.117 -0.237 0.000 1.109 202 I CA 0.145 61.279 61.300 -0.276 0.000 1.412 202 I CB 0.770 38.549 38.000 -0.368 0.000 1.396 202 I HN 0.043 nan 8.210 nan 0.000 0.543 203 A N 7.210 129.889 122.820 -0.234 0.000 2.549 203 A HA 0.852 5.171 4.320 -0.002 0.000 0.297 203 A C -1.627 175.877 177.584 -0.134 0.000 1.061 203 A CA -0.468 51.443 52.037 -0.210 0.000 0.690 203 A CB 1.845 20.579 19.000 -0.442 0.000 1.287 203 A HN 0.543 nan 8.150 nan 0.000 0.402 204 L N 1.496 122.702 121.223 -0.027 0.000 2.445 204 L HA 0.878 5.217 4.340 -0.002 0.000 0.262 204 L C -1.503 175.394 176.870 0.045 0.000 0.974 204 L CA -0.588 54.211 54.840 -0.067 0.000 0.822 204 L CB 2.141 44.115 42.059 -0.142 0.000 1.339 204 L HN 1.169 nan 8.230 nan 0.000 0.409 205 V N 5.072 124.933 119.914 -0.089 0.000 2.777 205 V HA 0.833 4.952 4.120 -0.002 0.000 0.306 205 V C -1.798 174.134 176.094 -0.270 0.000 1.112 205 V CA -0.287 61.921 62.300 -0.154 0.000 0.917 205 V CB 2.382 34.042 31.823 -0.272 0.000 1.018 205 V HN 0.586 nan 8.190 nan 0.000 0.426 206 V N 6.058 125.797 119.914 -0.292 0.000 2.577 206 V HA 1.052 5.171 4.120 -0.002 0.000 0.303 206 V C 0.450 176.330 176.094 -0.357 0.000 1.042 206 V CA 0.468 62.633 62.300 -0.225 0.000 0.872 206 V CB 1.074 32.886 31.823 -0.017 0.000 0.998 206 V HN 1.406 nan 8.190 nan 0.000 0.423 207 G N 2.648 111.228 108.800 -0.366 0.000 2.341 207 G HA2 0.583 4.542 3.960 -0.002 0.000 0.299 207 G HA3 0.583 4.542 3.960 -0.002 0.000 0.299 207 G C -0.780 173.987 174.900 -0.221 0.000 1.274 207 G CA -0.029 44.833 45.100 -0.397 0.000 0.853 207 G HN 1.086 nan 8.290 nan 0.000 0.493 208 A N 0.452 123.197 122.820 -0.126 0.000 3.118 208 A HA 0.614 4.933 4.320 -0.002 0.000 0.256 208 A C 0.433 178.035 177.584 0.030 0.000 1.667 208 A CA -0.118 51.871 52.037 -0.081 0.000 1.338 208 A CB -1.202 17.755 19.000 -0.072 0.000 1.127 208 A HN 0.509 nan 8.150 nan 0.000 0.634 209 L N 0.164 121.402 121.223 0.025 0.000 2.375 209 L HA 0.461 4.800 4.340 -0.002 0.000 0.271 209 L C 0.531 177.517 176.870 0.194 0.000 1.107 209 L CA -0.161 54.762 54.840 0.138 0.000 0.806 209 L CB 0.838 42.998 42.059 0.169 0.000 1.146 209 L HN 0.482 nan 8.230 nan 0.000 0.447 210 E N 0.451 120.765 120.200 0.190 0.000 2.392 210 E HA 0.598 4.947 4.350 -0.002 0.000 0.269 210 E C -1.249 175.319 176.600 -0.053 0.000 0.924 210 E CA -0.596 55.850 56.400 0.078 0.000 0.784 210 E CB 2.577 32.298 29.700 0.035 0.000 1.292 210 E HN 0.687 nan 8.360 nan 0.000 0.447 211 S N 1.091 116.584 115.700 -0.346 0.000 2.627 211 S HA 0.802 5.271 4.470 -0.002 0.000 0.283 211 S C -0.983 173.358 174.600 -0.432 0.000 1.127 211 S CA -0.976 56.789 58.200 -0.726 0.000 0.863 211 S CB 2.354 64.414 63.200 -1.900 0.000 1.121 211 S HN 0.342 nan 8.310 nan 0.000 0.479 212 R N 0.739 121.018 120.500 -0.369 0.000 2.673 212 R HA 0.445 4.784 4.340 -0.002 0.000 0.281 212 R C -1.408 174.784 176.300 -0.181 0.000 0.991 212 R CA -0.515 55.468 56.100 -0.195 0.000 0.896 212 R CB 1.864 32.109 30.300 -0.091 0.000 1.201 212 R HN 0.875 nan 8.270 nan 0.000 0.457 213 Q N 4.254 123.987 119.800 -0.112 0.000 2.278 213 Q HA 0.343 4.682 4.340 -0.002 0.000 0.257 213 Q C 0.119 176.111 176.000 -0.013 0.000 0.928 213 Q CA -0.228 55.537 55.803 -0.064 0.000 0.932 213 Q CB 0.904 29.619 28.738 -0.039 0.000 1.221 213 Q HN 0.834 nan 8.270 nan 0.000 0.434 214 I N 0.208 120.789 120.570 0.018 0.000 4.154 214 I HA 0.589 4.757 4.170 -0.002 0.000 0.334 214 I C 0.369 176.519 176.117 0.055 0.000 1.371 214 I CA -0.415 60.911 61.300 0.043 0.000 1.110 214 I CB 1.009 39.051 38.000 0.071 0.000 1.085 214 I HN 0.503 nan 8.210 nan 0.000 0.398 215 G N 1.239 110.074 108.800 0.059 0.000 2.623 215 G HA2 0.435 4.394 3.960 -0.002 0.000 0.290 215 G HA3 0.435 4.394 3.960 -0.002 0.000 0.290 215 G C -2.773 172.167 174.900 0.065 0.000 1.437 215 G CA -0.618 44.520 45.100 0.064 0.000 0.798 215 G HN -0.281 nan 8.290 nan 0.000 0.488 216 P HA -0.049 nan 4.420 nan 0.000 0.220 216 P C 0.962 178.315 177.300 0.088 0.000 1.148 216 P CA 0.951 64.091 63.100 0.067 0.000 0.803 216 P CB 0.156 31.893 31.700 0.062 0.000 0.782 217 R N -1.974 118.587 120.500 0.103 0.000 2.662 217 R HA 0.424 4.763 4.340 -0.002 0.000 0.396 217 R C -0.518 175.881 176.300 0.166 0.000 1.096 217 R CA -0.227 55.956 56.100 0.139 0.000 1.081 217 R CB -0.148 30.239 30.300 0.145 0.000 1.382 217 R HN -0.161 nan 8.270 nan 0.000 0.580 218 T N 1.334 115.971 114.554 0.139 0.000 3.071 218 T HA 0.394 4.742 4.350 -0.002 0.000 0.311 218 T C -1.497 173.259 174.700 0.093 0.000 1.042 218 T CA -0.564 61.625 62.100 0.147 0.000 1.028 218 T CB 1.917 70.890 68.868 0.175 0.000 1.068 218 T HN -0.055 nan 8.240 nan 0.000 0.451 219 L N 3.077 124.351 121.223 0.086 0.000 2.342 219 L HA 0.714 5.053 4.340 -0.002 0.000 0.271 219 L C -0.378 176.433 176.870 -0.099 0.000 1.008 219 L CA -0.828 53.963 54.840 -0.082 0.000 0.818 219 L CB 2.029 43.943 42.059 -0.242 0.000 1.296 219 L HN 0.450 nan 8.230 nan 0.000 0.427 220 V N 1.133 120.932 119.914 -0.192 0.000 2.394 220 V HA 0.404 4.523 4.120 -0.002 0.000 0.282 220 V C -1.000 174.956 176.094 -0.230 0.000 1.031 220 V CA -0.706 61.562 62.300 -0.053 0.000 0.881 220 V CB 0.953 32.821 31.823 0.075 0.000 0.982 220 V HN 0.652 nan 8.190 nan 0.000 0.451 221 W N 3.070 124.373 121.300 0.004 0.000 2.632 221 W HA 0.767 5.426 4.660 -0.002 0.000 0.328 221 W C 0.280 176.791 176.519 -0.014 0.000 1.044 221 W CA -0.175 57.161 57.345 -0.015 0.000 1.225 221 W CB 1.963 31.386 29.460 -0.062 0.000 1.396 221 W HN 0.783 nan 8.180 nan 0.000 0.499 222 S N -0.088 115.753 115.700 0.235 0.000 2.656 222 S HA 0.297 4.766 4.470 -0.002 0.000 0.265 222 S C -0.996 173.703 174.600 0.165 0.000 1.110 222 S CA -1.264 57.041 58.200 0.174 0.000 0.821 222 S CB 0.952 64.229 63.200 0.128 0.000 1.099 222 S HN 0.496 nan 8.310 nan 0.000 0.471 223 E N 0.843 121.145 120.200 0.171 0.000 2.422 223 E HA 0.110 4.459 4.350 -0.002 0.000 0.260 223 E C 0.980 177.643 176.600 0.105 0.000 1.108 223 E CA -0.214 56.278 56.400 0.154 0.000 0.943 223 E CB 0.483 30.278 29.700 0.158 0.000 0.961 223 E HN 0.649 nan 8.360 nan 0.000 0.443 224 K N 1.714 122.168 120.400 0.091 0.000 2.059 224 K HA -0.236 4.082 4.320 -0.002 0.000 0.212 224 K C 1.565 178.197 176.600 0.053 0.000 1.050 224 K CA 1.981 58.307 56.287 0.065 0.000 0.927 224 K CB 0.037 32.576 32.500 0.065 0.000 0.714 224 K HN 0.455 nan 8.250 nan 0.000 0.447 225 E N 0.028 120.262 120.200 0.057 0.000 2.333 225 E HA -0.215 4.134 4.350 -0.002 0.000 0.198 225 E C 1.407 178.032 176.600 0.041 0.000 1.007 225 E CA 1.128 57.554 56.400 0.044 0.000 0.845 225 E CB -0.033 29.694 29.700 0.044 0.000 0.766 225 E HN 0.417 nan 8.360 nan 0.000 0.507 226 Q N -0.021 119.810 119.800 0.053 0.000 2.317 226 Q HA 0.174 4.513 4.340 -0.002 0.000 0.220 226 Q C 2.045 178.080 176.000 0.057 0.000 0.873 226 Q CA 0.029 55.865 55.803 0.055 0.000 0.936 226 Q CB 0.477 29.257 28.738 0.070 0.000 1.105 226 Q HN 0.047 nan 8.270 nan 0.000 0.520 227 V N 1.002 120.947 119.914 0.051 0.000 2.252 227 V HA -0.311 3.808 4.120 -0.002 0.000 0.249 227 V C 2.012 178.126 176.094 0.033 0.000 1.056 227 V CA 2.035 64.358 62.300 0.039 0.000 1.022 227 V CB -0.159 31.672 31.823 0.014 0.000 0.641 227 V HN 0.371 nan 8.190 nan 0.000 0.445 228 E N -0.253 119.962 120.200 0.025 0.000 2.051 228 E HA -0.255 4.094 4.350 -0.002 0.000 0.192 228 E C 2.202 178.825 176.600 0.038 0.000 0.991 228 E CA 1.724 58.140 56.400 0.025 0.000 0.799 228 E CB -0.329 29.379 29.700 0.013 0.000 0.748 228 E HN 0.591 nan 8.360 nan 0.000 0.449 229 K N 0.441 120.854 120.400 0.023 0.000 2.097 229 K HA -0.054 4.265 4.320 -0.002 0.000 0.206 229 K C 2.266 178.859 176.600 -0.010 0.000 1.049 229 K CA 1.428 57.724 56.287 0.015 0.000 0.933 229 K CB -0.003 32.492 32.500 -0.008 0.000 0.717 229 K HN -0.090 nan 8.250 nan 0.000 0.442 230 S N 0.487 116.185 115.700 -0.003 0.000 2.356 230 S HA -0.147 4.322 4.470 -0.002 0.000 0.223 230 S C 2.034 176.615 174.600 -0.031 0.000 1.032 230 S CA 1.116 59.295 58.200 -0.035 0.000 1.005 230 S CB -0.416 62.895 63.200 0.185 0.000 0.867 230 S HN 0.533 nan 8.310 nan 0.000 0.449 231 A N 0.694 123.546 122.820 0.053 0.000 1.917 231 A HA -0.202 4.116 4.320 -0.002 0.000 0.219 231 A C 1.980 179.585 177.584 0.035 0.000 1.182 231 A CA 1.994 54.069 52.037 0.063 0.000 0.633 231 A CB -1.013 18.017 19.000 0.049 0.000 0.819 231 A HN 0.635 nan 8.150 nan 0.000 0.448 232 Y N 0.266 120.522 120.300 -0.074 0.000 2.133 232 Y HA -0.141 4.408 4.550 -0.002 0.000 0.287 232 Y C 2.330 178.146 175.900 -0.140 0.000 1.134 232 Y CA 2.251 60.303 58.100 -0.080 0.000 1.133 232 Y CB -0.473 37.939 38.460 -0.080 0.000 0.987 232 Y HN 0.395 nan 8.280 nan 0.000 0.502 233 E N -0.005 120.034 120.200 -0.268 0.000 2.097 233 E HA -0.222 4.127 4.350 -0.002 0.000 0.196 233 E C 1.124 177.386 176.600 -0.563 0.000 1.000 233 E CA 2.051 58.113 56.400 -0.565 0.000 0.804 233 E CB -0.430 28.750 29.700 -0.866 0.000 0.740 233 E HN 0.505 nan 8.360 nan 0.000 0.454 234 F N 0.007 119.950 119.950 -0.012 0.000 2.645 234 F HA 0.234 4.760 4.527 -0.002 0.000 0.300 234 F C 1.999 177.798 175.800 -0.001 0.000 1.115 234 F CA 0.349 58.364 58.000 0.025 0.000 1.355 234 F CB -0.603 38.445 39.000 0.080 0.000 1.026 234 F HN 0.005 nan 8.300 nan 0.000 0.536 235 S N 0.695 116.395 115.700 0.000 0.000 2.400 235 S HA -0.307 4.161 4.470 -0.002 0.000 0.234 235 S C 1.530 176.155 174.600 0.041 0.000 1.049 235 S CA 1.946 60.136 58.200 -0.017 0.000 1.039 235 S CB -0.550 62.559 63.200 -0.152 0.000 0.856 235 S HN 0.584 nan 8.310 nan 0.000 0.465 236 E N 0.723 120.962 120.200 0.065 0.000 2.516 236 E HA 0.009 4.357 4.350 -0.002 0.000 0.199 236 E C 1.826 178.481 176.600 0.092 0.000 1.069 236 E CA 0.862 57.310 56.400 0.080 0.000 0.876 236 E CB -0.508 29.258 29.700 0.110 0.000 0.843 236 E HN 0.619 nan 8.360 nan 0.000 0.530 237 T N 1.377 116.009 114.554 0.131 0.000 2.624 237 T HA -0.286 4.063 4.350 -0.002 0.000 0.268 237 T C 1.836 176.562 174.700 0.044 0.000 1.041 237 T CA 1.911 64.081 62.100 0.116 0.000 1.159 237 T CB -0.224 68.764 68.868 0.200 0.000 0.863 237 T HN 0.220 nan 8.240 nan 0.000 0.434 238 E N 1.448 121.678 120.200 0.051 0.000 2.110 238 E HA -0.130 4.218 4.350 -0.002 0.000 0.193 238 E C 2.336 178.934 176.600 -0.002 0.000 0.988 238 E CA 1.684 58.095 56.400 0.018 0.000 0.804 238 E CB -0.428 29.292 29.700 0.034 0.000 0.745 238 E HN 0.590 nan 8.360 nan 0.000 0.458 239 S N -0.545 115.158 115.700 0.005 0.000 2.419 239 S HA -0.174 4.295 4.470 -0.002 0.000 0.233 239 S C 2.067 176.651 174.600 -0.027 0.000 1.016 239 S CA 1.298 59.490 58.200 -0.012 0.000 0.974 239 S CB -0.354 62.836 63.200 -0.018 0.000 0.786 239 S HN 0.289 nan 8.310 nan 0.000 0.492 240 M N 0.739 120.326 119.600 -0.021 0.000 2.156 240 M HA 0.101 4.580 4.480 -0.002 0.000 0.264 240 M C 2.218 178.485 176.300 -0.056 0.000 1.067 240 M CA 1.223 56.504 55.300 -0.031 0.000 1.131 240 M CB -0.582 32.015 32.600 -0.004 0.000 1.368 240 M HN 0.289 nan 8.290 nan 0.000 0.416 241 L N 0.151 121.322 121.223 -0.086 0.000 2.012 241 L HA -0.261 4.078 4.340 -0.002 0.000 0.210 241 L C 2.388 179.252 176.870 -0.010 0.000 1.073 241 L CA 1.495 56.278 54.840 -0.095 0.000 0.748 241 L CB -0.499 41.449 42.059 -0.185 0.000 0.891 241 L HN 0.205 nan 8.230 nan 0.000 0.431 242 K N 0.053 120.444 120.400 -0.016 0.000 2.057 242 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 242 K C 1.903 178.489 176.600 -0.024 0.000 1.049 242 K CA 1.384 57.672 56.287 0.002 0.000 0.931 242 K CB -0.268 32.233 32.500 0.002 0.000 0.714 242 K HN 0.214 nan 8.250 nan 0.000 0.440 243 I N 0.664 121.204 120.570 -0.049 0.000 2.179 243 I HA -0.301 3.868 4.170 -0.002 0.000 0.242 243 I C 2.383 178.418 176.117 -0.136 0.000 1.088 243 I CA 1.262 62.517 61.300 -0.074 0.000 1.357 243 I CB -0.516 37.445 38.000 -0.066 0.000 1.051 243 I HN 0.164 nan 8.210 nan 0.000 0.409 244 A N 0.494 123.209 122.820 -0.174 0.000 1.940 244 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 244 A C 2.214 179.423 177.584 -0.625 0.000 1.176 244 A CA 1.874 53.661 52.037 -0.417 0.000 0.631 244 A CB -0.618 18.195 19.000 -0.312 0.000 0.814 244 A HN 0.481 nan 8.150 nan 0.000 0.446 245 E N -0.872 119.206 120.200 -0.205 0.000 2.106 245 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 245 E C 1.716 178.261 176.600 -0.091 0.000 0.984 245 E CA 1.185 57.584 56.400 -0.000 0.000 0.806 245 E CB -0.166 29.654 29.700 0.200 0.000 0.750 245 E HN 0.754 nan 8.360 nan 0.000 0.458 246 D N -0.171 120.169 120.400 -0.100 0.000 2.178 246 D HA -0.142 4.496 4.640 -0.002 0.000 0.202 246 D C 1.614 177.830 176.300 -0.140 0.000 0.974 246 D CA 0.730 54.679 54.000 -0.085 0.000 0.841 246 D CB 0.216 40.980 40.800 -0.060 0.000 0.953 246 D HN -0.007 nan 8.370 nan 0.000 0.478 247 L N -0.505 120.581 121.223 -0.229 0.000 2.127 247 L HA 0.280 4.618 4.340 -0.002 0.000 0.203 247 L C 2.409 179.100 176.870 -0.298 0.000 1.080 247 L CA 1.616 56.313 54.840 -0.238 0.000 0.768 247 L CB -0.779 41.139 42.059 -0.236 0.000 0.924 247 L HN 0.214 nan 8.230 nan 0.000 0.444 248 G N -2.070 106.393 108.800 -0.562 0.000 3.192 248 G HA2 0.485 4.444 3.960 -0.002 0.000 0.239 248 G HA3 0.485 4.444 3.960 -0.002 0.000 0.239 248 G C 0.625 175.378 174.900 -0.246 0.000 1.084 248 G CA 0.463 45.209 45.100 -0.589 0.000 0.784 248 G HN 0.622 nan 8.290 nan 0.000 0.540 249 G N 0.182 108.922 108.800 -0.101 0.000 2.566 249 G HA2 0.017 3.975 3.960 -0.002 0.000 0.599 249 G HA3 0.017 3.975 3.960 -0.002 0.000 0.599 249 G C -3.005 172.139 174.900 0.407 0.000 1.292 249 G CA -0.576 44.610 45.100 0.144 0.000 0.922 249 G HN 0.204 nan 8.290 nan 0.000 0.514 250 P HA 0.256 nan 4.420 nan 0.000 0.268 250 P C -0.720 176.849 177.300 0.447 0.000 1.205 250 P CA 0.145 63.460 63.100 0.358 0.000 0.771 250 P CB 0.344 32.146 31.700 0.171 0.000 0.858 251 Y N 4.040 124.522 120.300 0.304 0.000 2.531 251 Y HA 0.184 4.733 4.550 -0.002 0.000 0.347 251 Y C 1.171 177.042 175.900 -0.050 0.000 1.024 251 Y CA -0.161 57.959 58.100 0.032 0.000 1.306 251 Y CB 0.305 38.862 38.460 0.162 0.000 1.149 251 Y HN 0.197 nan 8.280 nan 0.000 0.527 252 V N 3.032 122.521 119.914 -0.708 0.000 3.647 252 V HA 0.039 4.158 4.120 -0.002 0.000 0.279 252 V C 0.733 176.310 176.094 -0.862 0.000 1.314 252 V CA 0.117 62.001 62.300 -0.692 0.000 1.125 252 V CB -0.805 30.585 31.823 -0.722 0.000 0.907 252 V HN 0.821 nan 8.190 nan 0.000 0.434 253 W N 1.431 122.195 121.300 -0.893 0.000 2.905 253 W HA 0.596 5.255 4.660 -0.002 0.000 0.251 253 W C 1.996 178.419 176.519 -0.161 0.000 1.305 253 W CA 1.135 58.173 57.345 -0.511 0.000 1.465 253 W CB -0.167 28.966 29.460 -0.545 0.000 1.122 253 W HN 0.516 nan 8.180 nan 0.000 0.659 254 G N 0.095 108.977 108.800 0.137 0.000 5.259 254 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.288 254 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.288 254 G C 0.196 175.365 174.900 0.448 0.000 1.534 254 G CA 0.297 45.559 45.100 0.270 0.000 1.031 254 G HN 0.212 nan 8.290 nan 0.000 0.724 255 Q N -0.053 119.987 119.800 0.400 0.000 2.214 255 Q HA 0.717 5.056 4.340 -0.002 0.000 0.251 255 Q C -1.229 175.042 176.000 0.453 0.000 0.936 255 Q CA -0.759 55.258 55.803 0.357 0.000 0.894 255 Q CB 1.174 30.059 28.738 0.246 0.000 1.252 255 Q HN 0.700 nan 8.270 nan 0.000 0.448 256 Y N 2.569 122.988 120.300 0.198 0.000 2.748 256 Y HA 0.381 4.930 4.550 -0.002 0.000 0.359 256 Y C -1.355 174.620 175.900 0.126 0.000 1.030 256 Y CA -0.776 57.397 58.100 0.122 0.000 1.169 256 Y CB 0.529 38.938 38.460 -0.085 0.000 1.127 256 Y HN 0.646 nan 8.280 nan 0.000 0.644 257 D N 3.016 123.309 120.400 -0.179 0.000 2.340 257 D HA 0.522 5.161 4.640 -0.002 0.000 0.251 257 D C -0.776 175.362 176.300 -0.270 0.000 1.080 257 D CA -0.055 53.912 54.000 -0.055 0.000 0.971 257 D CB 1.781 42.705 40.800 0.206 0.000 1.137 257 D HN 0.474 nan 8.370 nan 0.000 0.475 258 L N 0.924 122.135 121.223 -0.021 0.000 2.362 258 L HA 0.522 4.861 4.340 -0.002 0.000 0.271 258 L C -1.119 175.801 176.870 0.084 0.000 1.002 258 L CA -1.068 53.734 54.840 -0.063 0.000 0.818 258 L CB 1.975 43.974 42.059 -0.101 0.000 1.298 258 L HN 0.103 nan 8.230 nan 0.000 0.420 259 L N 3.452 124.637 121.223 -0.063 0.000 2.372 259 L HA 0.516 4.855 4.340 -0.002 0.000 0.273 259 L C -0.989 175.749 176.870 -0.220 0.000 0.989 259 L CA -0.302 54.453 54.840 -0.143 0.000 0.841 259 L CB 1.827 43.612 42.059 -0.457 0.000 1.225 259 L HN 0.249 nan 8.230 nan 0.000 0.414 260 V N 6.520 126.390 119.914 -0.073 0.000 2.353 260 V HA 0.293 4.412 4.120 -0.002 0.000 0.264 260 V C 0.559 176.577 176.094 -0.127 0.000 1.049 260 V CA -0.309 61.963 62.300 -0.046 0.000 0.896 260 V CB 0.598 32.497 31.823 0.127 0.000 1.025 260 V HN 0.640 nan 8.190 nan 0.000 0.475 261 L N 7.856 128.897 121.223 -0.302 0.000 2.490 261 L HA 0.464 4.802 4.340 -0.002 0.000 0.245 261 L C -1.917 174.791 176.870 -0.271 0.000 1.185 261 L CA -1.348 53.252 54.840 -0.400 0.000 0.813 261 L CB 0.239 41.811 42.059 -0.811 0.000 1.233 261 L HN 0.402 nan 8.230 nan 0.000 0.489 262 P HA 0.159 nan 4.420 nan 0.000 0.274 262 P C -2.250 175.003 177.300 -0.078 0.000 1.237 262 P CA -1.449 61.512 63.100 -0.232 0.000 0.793 262 P CB -0.112 31.398 31.700 -0.318 0.000 0.977 263 P HA -0.203 nan 4.420 nan 0.000 0.217 263 P C 1.211 178.563 177.300 0.085 0.000 1.148 263 P CA 1.830 64.961 63.100 0.053 0.000 0.834 263 P CB -0.578 31.157 31.700 0.058 0.000 0.783 264 S N -2.261 113.519 115.700 0.133 0.000 2.603 264 S HA -0.055 4.414 4.470 -0.002 0.000 0.229 264 S C 0.536 175.258 174.600 0.203 0.000 0.972 264 S CA -0.440 57.875 58.200 0.192 0.000 0.935 264 S CB -1.401 61.969 63.200 0.283 0.000 0.769 264 S HN -0.022 nan 8.310 nan 0.000 0.536 265 F N 4.828 124.713 119.950 -0.108 0.000 2.602 265 F HA 0.248 4.774 4.527 -0.002 0.000 0.385 265 F C -1.705 173.965 175.800 -0.216 0.000 1.063 265 F CA -2.590 55.242 58.000 -0.279 0.000 1.233 265 F CB 0.682 39.423 39.000 -0.432 0.000 1.067 265 F HN 0.003 nan 8.300 nan 0.000 0.564 266 P HA -0.098 nan 4.420 nan 0.000 0.226 266 P C -0.885 175.668 177.300 -1.244 0.000 1.153 266 P CA 1.447 63.943 63.100 -1.006 0.000 0.777 266 P CB -0.029 30.967 31.700 -1.174 0.000 0.794 267 Y N -1.902 117.753 120.300 -1.075 0.000 2.621 267 Y HA 0.586 5.135 4.550 -0.002 0.000 0.334 267 Y C 2.129 177.860 175.900 -0.282 0.000 1.074 267 Y CA -0.606 57.134 58.100 -0.601 0.000 1.149 267 Y CB 0.387 38.568 38.460 -0.465 0.000 1.302 267 Y HN -0.320 nan 8.280 nan 0.000 0.501 268 G N -0.244 108.569 108.800 0.022 0.000 2.403 268 G HA2 0.342 4.301 3.960 -0.002 0.000 0.216 268 G HA3 0.342 4.301 3.960 -0.002 0.000 0.216 268 G C 0.329 175.364 174.900 0.224 0.000 1.154 268 G CA 0.799 45.932 45.100 0.056 0.000 0.784 268 G HN 0.927 nan 8.290 nan 0.000 0.538 269 G N -1.521 107.447 108.800 0.280 0.000 2.677 269 G HA2 0.523 4.482 3.960 -0.002 0.000 0.291 269 G HA3 0.523 4.482 3.960 -0.002 0.000 0.291 269 G C -1.788 173.305 174.900 0.321 0.000 1.435 269 G CA -0.725 44.573 45.100 0.329 0.000 0.826 269 G HN 0.318 nan 8.290 nan 0.000 0.491 270 M N 1.600 121.375 119.600 0.293 0.000 2.182 270 M HA 0.322 4.801 4.480 -0.002 0.000 0.266 270 M C 0.250 176.582 176.300 0.054 0.000 0.989 270 M CA -0.835 54.548 55.300 0.138 0.000 1.003 270 M CB 1.770 34.443 32.600 0.122 0.000 1.812 270 M HN 0.568 nan 8.290 nan 0.000 0.472 271 E N 2.253 122.484 120.200 0.052 0.000 2.902 271 E HA -0.040 4.309 4.350 -0.002 0.000 0.231 271 E C -1.078 175.439 176.600 -0.139 0.000 1.422 271 E CA 0.184 56.600 56.400 0.026 0.000 1.418 271 E CB -1.246 28.492 29.700 0.063 0.000 1.323 271 E HN 0.818 nan 8.360 nan 0.000 0.428 272 N N 3.444 122.011 118.700 -0.222 0.000 2.447 272 N HA 0.042 4.781 4.740 -0.002 0.000 0.263 272 N C -2.433 172.919 175.510 -0.264 0.000 1.226 272 N CA -0.948 51.914 53.050 -0.314 0.000 0.906 272 N CB 0.351 38.529 38.487 -0.516 0.000 1.060 272 N HN 0.179 nan 8.380 nan 0.000 0.468 273 P HA -0.077 nan 4.420 nan 0.000 0.263 273 P C 0.075 177.279 177.300 -0.159 0.000 1.195 273 P CA 0.027 62.882 63.100 -0.408 0.000 0.762 273 P CB 0.336 31.680 31.700 -0.593 0.000 0.799 274 C N 1.201 120.455 119.300 -0.076 0.000 5.467 274 C HA -0.195 4.264 4.460 -0.002 0.000 0.269 274 C C 0.455 175.409 174.990 -0.059 0.000 1.868 274 C CA 0.545 59.591 59.018 0.047 0.000 1.676 274 C CB -2.380 25.419 27.740 0.100 0.000 2.513 274 C HN 0.634 nan 8.230 nan 0.000 0.533 275 L N 1.298 122.449 121.223 -0.121 0.000 2.457 275 L HA 0.441 4.780 4.340 -0.002 0.000 0.259 275 L C 0.093 176.947 176.870 -0.027 0.000 1.377 275 L CA 0.440 55.226 54.840 -0.090 0.000 0.887 275 L CB 0.646 42.698 42.059 -0.012 0.000 1.085 275 L HN 0.186 nan 8.230 nan 0.000 0.509 276 T N 3.375 117.826 114.554 -0.172 0.000 2.888 276 T HA 0.299 4.648 4.350 -0.002 0.000 0.301 276 T C -0.179 174.620 174.700 0.165 0.000 1.001 276 T CA 0.592 62.674 62.100 -0.029 0.000 1.147 276 T CB -0.070 68.768 68.868 -0.050 0.000 0.931 276 T HN 0.103 nan 8.240 nan 0.000 0.541 277 F N 3.518 123.362 119.950 -0.178 0.000 2.394 277 F HA 0.555 5.081 4.527 -0.002 0.000 0.340 277 F C 0.524 176.179 175.800 -0.241 0.000 1.105 277 F CA -1.425 56.377 58.000 -0.332 0.000 1.124 277 F CB 0.981 39.661 39.000 -0.533 0.000 1.145 277 F HN 0.285 nan 8.300 nan 0.000 0.505 278 V N -0.649 119.170 119.914 -0.158 0.000 3.078 278 V HA 0.646 4.764 4.120 -0.002 0.000 0.311 278 V C -0.298 175.813 176.094 0.029 0.000 1.138 278 V CA -0.905 61.401 62.300 0.009 0.000 1.007 278 V CB 1.329 33.112 31.823 -0.067 0.000 1.045 278 V HN 0.726 nan 8.190 nan 0.000 0.432 279 T N 2.661 117.350 114.554 0.224 0.000 2.918 279 T HA 0.411 4.760 4.350 -0.002 0.000 0.302 279 T C -1.268 173.531 174.700 0.164 0.000 1.045 279 T CA -0.889 61.341 62.100 0.217 0.000 1.114 279 T CB 1.261 70.241 68.868 0.186 0.000 0.965 279 T HN 0.828 nan 8.240 nan 0.000 0.540 280 P HA 0.008 nan 4.420 nan 0.000 0.233 280 P C 1.333 178.726 177.300 0.154 0.000 1.167 280 P CA 0.719 63.900 63.100 0.134 0.000 0.770 280 P CB -0.366 31.381 31.700 0.078 0.000 0.837 281 T N -3.035 111.622 114.554 0.170 0.000 3.098 281 T HA -0.022 4.326 4.350 -0.002 0.000 0.266 281 T C 1.698 176.526 174.700 0.214 0.000 1.145 281 T CA 0.511 62.732 62.100 0.201 0.000 1.092 281 T CB -1.077 67.975 68.868 0.307 0.000 0.908 281 T HN 0.068 nan 8.240 nan 0.000 0.526 282 L N -0.008 121.359 121.223 0.240 0.000 2.478 282 L HA 0.281 4.620 4.340 -0.002 0.000 0.223 282 L C 1.101 178.092 176.870 0.201 0.000 1.140 282 L CA 0.339 55.346 54.840 0.278 0.000 0.842 282 L CB -0.346 41.979 42.059 0.444 0.000 0.953 282 L HN 0.326 nan 8.230 nan 0.000 0.452 283 L N 0.862 122.170 121.223 0.141 0.000 2.416 283 L HA 0.080 4.419 4.340 -0.002 0.000 0.243 283 L C 1.684 178.574 176.870 0.033 0.000 1.373 283 L CA -0.430 54.432 54.840 0.037 0.000 1.227 283 L CB -0.159 41.919 42.059 0.032 0.000 1.428 283 L HN 0.103 nan 8.230 nan 0.000 0.425 284 A N 0.857 123.702 122.820 0.043 0.000 2.119 284 A HA 0.207 4.526 4.320 -0.002 0.000 0.216 284 A C 1.922 179.517 177.584 0.018 0.000 1.152 284 A CA 0.912 52.968 52.037 0.031 0.000 0.708 284 A CB -0.157 18.864 19.000 0.034 0.000 0.805 284 A HN 0.784 nan 8.150 nan 0.000 0.460 285 G N -0.198 108.625 108.800 0.038 0.000 2.176 285 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.253 285 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.253 285 G C 0.166 175.136 174.900 0.116 0.000 0.979 285 G CA 0.980 46.096 45.100 0.026 0.000 0.641 285 G HN 0.975 nan 8.290 nan 0.000 0.530 286 D N -0.814 119.680 120.400 0.156 0.000 2.562 286 D HA 0.225 4.863 4.640 -0.002 0.000 0.246 286 D C 1.048 177.424 176.300 0.126 0.000 1.347 286 D CA 0.345 54.447 54.000 0.170 0.000 0.800 286 D CB -0.443 40.385 40.800 0.046 0.000 1.111 286 D HN 0.453 nan 8.370 nan 0.000 0.508 287 K N -0.218 120.241 120.400 0.099 0.000 3.495 287 K HA -0.268 4.051 4.320 -0.002 0.000 0.315 287 K C 1.333 177.987 176.600 0.091 0.000 1.301 287 K CA 1.193 57.501 56.287 0.035 0.000 0.985 287 K CB -2.252 30.228 32.500 -0.033 0.000 1.244 287 K HN 0.338 nan 8.250 nan 0.000 0.433 288 S N 0.771 116.513 115.700 0.071 0.000 2.440 288 S HA -0.103 4.366 4.470 -0.002 0.000 0.238 288 S C 1.424 176.157 174.600 0.222 0.000 1.010 288 S CA 1.080 59.333 58.200 0.088 0.000 0.972 288 S CB -0.166 62.963 63.200 -0.117 0.000 0.774 288 S HN 0.439 nan 8.310 nan 0.000 0.501 289 L N 2.369 123.711 121.223 0.197 0.000 2.685 289 L HA 0.244 4.583 4.340 -0.002 0.000 0.233 289 L C 2.193 179.236 176.870 0.288 0.000 1.173 289 L CA 0.404 55.389 54.840 0.242 0.000 0.961 289 L CB -0.398 41.792 42.059 0.217 0.000 1.217 289 L HN 0.472 nan 8.230 nan 0.000 0.478 290 S N -0.129 115.752 115.700 0.301 0.000 2.507 290 S HA -0.177 4.292 4.470 -0.002 0.000 0.235 290 S C 1.766 176.544 174.600 0.296 0.000 0.988 290 S CA 0.977 59.376 58.200 0.331 0.000 0.944 290 S CB -0.530 62.866 63.200 0.326 0.000 0.762 290 S HN 0.678 nan 8.310 nan 0.000 0.526 291 N N 2.115 120.985 118.700 0.283 0.000 2.272 291 N HA -0.124 4.615 4.740 -0.002 0.000 0.185 291 N C 1.517 177.162 175.510 0.225 0.000 1.014 291 N CA 1.518 54.713 53.050 0.243 0.000 0.870 291 N CB -0.819 37.782 38.487 0.191 0.000 0.975 291 N HN 0.440 nan 8.380 nan 0.000 0.433 292 V N 1.577 121.618 119.914 0.213 0.000 2.427 292 V HA -0.159 3.960 4.120 -0.002 0.000 0.248 292 V C 2.596 178.830 176.094 0.234 0.000 1.051 292 V CA 0.928 63.344 62.300 0.193 0.000 1.048 292 V CB -0.394 31.524 31.823 0.159 0.000 0.666 292 V HN 0.233 nan 8.190 nan 0.000 0.456 293 I N 0.828 121.526 120.570 0.213 0.000 2.202 293 I HA -0.180 3.988 4.170 -0.002 0.000 0.242 293 I C 2.794 179.029 176.117 0.197 0.000 1.091 293 I CA 1.872 63.286 61.300 0.190 0.000 1.368 293 I CB -1.729 36.373 38.000 0.169 0.000 1.058 293 I HN 0.309 nan 8.210 nan 0.000 0.410 294 A N 0.299 123.234 122.820 0.191 0.000 1.948 294 A HA -0.311 4.008 4.320 -0.002 0.000 0.220 294 A C 2.305 179.982 177.584 0.155 0.000 1.177 294 A CA 2.356 54.482 52.037 0.148 0.000 0.636 294 A CB -1.223 17.873 19.000 0.159 0.000 0.815 294 A HN 0.609 nan 8.150 nan 0.000 0.449 295 H N -0.358 118.782 119.070 0.116 0.000 2.270 295 H HA -0.100 4.455 4.556 -0.002 0.000 0.299 295 H C 2.042 177.449 175.328 0.131 0.000 1.077 295 H CA 1.844 57.953 56.048 0.102 0.000 1.294 295 H CB 0.042 29.881 29.762 0.129 0.000 1.371 295 H HN 0.391 nan 8.280 nan 0.000 0.491 296 E N 0.599 121.039 120.200 0.401 0.000 2.110 296 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 296 E C 2.563 179.354 176.600 0.318 0.000 0.988 296 E CA 1.026 57.679 56.400 0.422 0.000 0.804 296 E CB -0.311 29.636 29.700 0.411 0.000 0.745 296 E HN 0.621 nan 8.360 nan 0.000 0.458 297 I N 1.271 121.963 120.570 0.202 0.000 2.163 297 I HA -0.285 3.884 4.170 -0.002 0.000 0.243 297 I C 2.242 178.525 176.117 0.277 0.000 1.085 297 I CA 1.125 62.454 61.300 0.048 0.000 1.347 297 I CB -0.194 37.737 38.000 -0.115 0.000 1.044 297 I HN -0.018 nan 8.210 nan 0.000 0.408 298 S N -0.642 115.170 115.700 0.186 0.000 2.400 298 S HA -0.218 4.251 4.470 -0.002 0.000 0.232 298 S C 1.876 176.642 174.600 0.276 0.000 1.025 298 S CA 0.990 59.311 58.200 0.202 0.000 0.993 298 S CB -0.481 62.703 63.200 -0.026 0.000 0.808 298 S HN 0.443 nan 8.310 nan 0.000 0.478 299 H N 1.505 120.671 119.070 0.160 0.000 2.489 299 H HA 0.083 4.638 4.556 -0.002 0.000 0.293 299 H C 2.085 177.465 175.328 0.086 0.000 1.066 299 H CA 0.988 57.102 56.048 0.109 0.000 1.305 299 H CB -0.375 29.427 29.762 0.067 0.000 1.386 299 H HN 0.323 nan 8.280 nan 0.000 0.551 300 S N -0.369 115.450 115.700 0.197 0.000 2.528 300 S HA -0.141 4.328 4.470 -0.002 0.000 0.244 300 S C 1.426 175.930 174.600 -0.159 0.000 0.982 300 S CA 0.648 58.740 58.200 -0.180 0.000 0.953 300 S CB -0.007 63.013 63.200 -0.300 0.000 0.754 300 S HN 0.544 nan 8.310 nan 0.000 0.529 301 W N 0.754 122.150 121.300 0.161 0.000 4.019 301 W HA 0.121 4.780 4.660 -0.002 0.000 0.212 301 W C 0.565 177.117 176.519 0.055 0.000 0.900 301 W CA 0.120 57.528 57.345 0.105 0.000 2.352 301 W CB -0.996 28.510 29.460 0.077 0.000 1.066 301 W HN 0.135 nan 8.180 nan 0.000 0.765 302 T N 0.088 114.852 114.554 0.351 0.000 3.185 302 T HA 0.543 4.892 4.350 -0.002 0.000 0.287 302 T C 0.602 175.469 174.700 0.278 0.000 1.051 302 T CA 0.772 63.004 62.100 0.220 0.000 1.051 302 T CB 0.343 69.337 68.868 0.211 0.000 1.034 302 T HN 0.432 nan 8.240 nan 0.000 0.685 303 G N 3.984 112.905 108.800 0.201 0.000 4.025 303 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.195 303 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.195 303 G C 0.958 175.938 174.900 0.132 0.000 1.546 303 G CA -0.175 45.062 45.100 0.228 0.000 1.007 303 G HN 0.504 nan 8.290 nan 0.000 0.388 304 N N 0.646 119.396 118.700 0.085 0.000 2.290 304 N HA 0.244 4.983 4.740 -0.002 0.000 0.179 304 N C 2.204 177.813 175.510 0.166 0.000 1.016 304 N CA 1.030 54.081 53.050 0.001 0.000 0.871 304 N CB -0.067 38.233 38.487 -0.313 0.000 0.987 304 N HN 0.453 nan 8.380 nan 0.000 0.431 305 L N -0.281 121.014 121.223 0.119 0.000 2.121 305 L HA 0.153 4.492 4.340 -0.002 0.000 0.200 305 L C 0.492 177.280 176.870 -0.137 0.000 1.077 305 L CA 0.389 55.195 54.840 -0.058 0.000 0.766 305 L CB 0.222 42.171 42.059 -0.183 0.000 0.931 305 L HN -0.026 nan 8.230 nan 0.000 0.452 306 V N 0.501 120.349 119.914 -0.110 0.000 2.328 306 V HA 0.355 4.474 4.120 -0.002 0.000 0.278 306 V C -0.523 175.521 176.094 -0.083 0.000 1.021 306 V CA -0.219 61.988 62.300 -0.154 0.000 0.838 306 V CB 1.324 32.957 31.823 -0.316 0.000 0.999 306 V HN 0.135 nan 8.190 nan 0.000 0.447 307 T N 7.221 121.732 114.554 -0.072 0.000 2.855 307 T HA 0.393 4.742 4.350 -0.002 0.000 0.281 307 T C -0.049 174.592 174.700 -0.099 0.000 1.007 307 T CA -0.530 61.553 62.100 -0.029 0.000 1.009 307 T CB 0.799 69.676 68.868 0.014 0.000 0.983 307 T HN 0.910 nan 8.240 nan 0.000 0.455 308 N N 2.313 120.952 118.700 -0.101 0.000 2.454 308 N HA 0.019 4.758 4.740 -0.002 0.000 0.260 308 N C 0.895 176.272 175.510 -0.221 0.000 1.218 308 N CA -0.428 52.532 53.050 -0.150 0.000 0.904 308 N CB 1.348 39.786 38.487 -0.082 0.000 1.065 308 N HN 0.605 nan 8.380 nan 0.000 0.462 309 K N 1.004 121.289 120.400 -0.191 0.000 2.148 309 K HA -0.104 4.215 4.320 -0.002 0.000 0.204 309 K C 0.458 176.928 176.600 -0.217 0.000 1.050 309 K CA 1.228 57.406 56.287 -0.182 0.000 0.942 309 K CB 0.095 32.499 32.500 -0.160 0.000 0.724 309 K HN 0.852 nan 8.250 nan 0.000 0.446 310 T N -4.935 109.515 114.554 -0.173 0.000 2.864 310 T HA 0.214 4.562 4.350 -0.002 0.000 0.299 310 T C -0.076 174.479 174.700 -0.241 0.000 1.166 310 T CA -0.950 61.007 62.100 -0.238 0.000 1.007 310 T CB 0.280 69.157 68.868 0.015 0.000 1.219 310 T HN 0.280 nan 8.240 nan 0.000 0.506 311 W N 0.345 121.664 121.300 0.032 0.000 2.611 311 W HA 0.093 4.752 4.660 -0.002 0.000 0.251 311 W C 1.233 177.775 176.519 0.038 0.000 1.265 311 W CA 0.018 57.351 57.345 -0.019 0.000 1.295 311 W CB -0.208 29.149 29.460 -0.171 0.000 1.129 311 W HN 0.696 nan 8.180 nan 0.000 0.630 312 D N -1.425 119.069 120.400 0.155 0.000 2.264 312 D HA -0.114 4.524 4.640 -0.002 0.000 0.208 312 D C 1.336 177.568 176.300 -0.112 0.000 0.966 312 D CA 1.225 55.224 54.000 -0.002 0.000 0.864 312 D CB -0.288 40.430 40.800 -0.137 0.000 0.933 312 D HN 0.336 nan 8.370 nan 0.000 0.499 313 H N -0.798 118.415 119.070 0.239 0.000 2.487 313 H HA 0.055 4.609 4.556 -0.002 0.000 0.290 313 H C 1.062 176.486 175.328 0.160 0.000 1.081 313 H CA -0.378 55.805 56.048 0.225 0.000 1.116 313 H CB -0.121 29.678 29.762 0.061 0.000 1.560 313 H HN 0.055 nan 8.280 nan 0.000 0.548 314 F N 2.230 122.296 119.950 0.193 0.000 2.236 314 F HA -0.256 4.269 4.527 -0.002 0.000 0.302 314 F C 2.280 178.158 175.800 0.129 0.000 1.073 314 F CA 1.125 59.240 58.000 0.193 0.000 1.336 314 F CB -0.275 38.891 39.000 0.276 0.000 1.040 314 F HN 0.378 nan 8.300 nan 0.000 0.507 315 W N 0.572 121.878 121.300 0.010 0.000 2.392 315 W HA -0.181 4.478 4.660 -0.002 0.000 0.279 315 W C 1.573 178.028 176.519 -0.107 0.000 1.225 315 W CA 0.915 58.169 57.345 -0.152 0.000 1.233 315 W CB -1.521 27.901 29.460 -0.063 0.000 1.122 315 W HN 0.123 nan 8.180 nan 0.000 0.561 316 L N 1.397 121.968 121.223 -1.088 0.000 2.042 316 L HA -0.281 4.057 4.340 -0.002 0.000 0.210 316 L C 2.526 179.239 176.870 -0.262 0.000 1.076 316 L CA 1.963 56.244 54.840 -0.932 0.000 0.749 316 L CB -1.094 40.537 42.059 -0.713 0.000 0.893 316 L HN -0.011 nan 8.230 nan 0.000 0.432 317 N N -0.369 118.213 118.700 -0.196 0.000 2.028 317 N HA -0.166 4.573 4.740 -0.002 0.000 0.194 317 N C 1.839 177.342 175.510 -0.011 0.000 1.050 317 N CA 1.225 54.266 53.050 -0.014 0.000 0.848 317 N CB -0.137 38.385 38.487 0.060 0.000 1.038 317 N HN 0.219 nan 8.380 nan 0.000 0.423 318 E N -0.146 119.870 120.200 -0.308 0.000 2.046 318 E HA -0.011 4.337 4.350 -0.002 0.000 0.190 318 E C 2.087 178.616 176.600 -0.119 0.000 0.982 318 E CA 1.032 57.206 56.400 -0.376 0.000 0.800 318 E CB -0.813 28.157 29.700 -1.216 0.000 0.756 318 E HN 0.425 nan 8.360 nan 0.000 0.449 319 G N 0.821 109.610 108.800 -0.017 0.000 2.446 319 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 319 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 319 G C 1.295 176.277 174.900 0.137 0.000 1.168 319 G CA 1.211 46.408 45.100 0.161 0.000 0.771 319 G HN 0.322 nan 8.290 nan 0.000 0.551 320 H N -0.026 119.090 119.070 0.077 0.000 2.387 320 H HA 0.004 4.559 4.556 -0.002 0.000 0.299 320 H C 2.927 178.357 175.328 0.171 0.000 1.090 320 H CA 1.766 57.901 56.048 0.145 0.000 1.332 320 H CB -0.184 29.628 29.762 0.082 0.000 1.386 320 H HN 0.293 nan 8.280 nan 0.000 0.516 321 T N -0.301 114.313 114.554 0.100 0.000 2.777 321 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 321 T C 2.272 176.931 174.700 -0.069 0.000 1.040 321 T CA 1.243 63.231 62.100 -0.187 0.000 1.141 321 T CB -0.385 67.973 68.868 -0.850 0.000 0.868 321 T HN 0.102 nan 8.240 nan 0.000 0.444 322 V N 0.462 120.462 119.914 0.143 0.000 2.407 322 V HA -0.156 3.963 4.120 -0.002 0.000 0.248 322 V C 1.977 178.220 176.094 0.249 0.000 1.055 322 V CA 1.455 63.894 62.300 0.232 0.000 1.049 322 V CB -0.695 31.294 31.823 0.277 0.000 0.662 322 V HN 0.519 nan 8.190 nan 0.000 0.455 323 Y N 0.357 120.851 120.300 0.322 0.000 2.145 323 Y HA -0.202 4.347 4.550 -0.002 0.000 0.286 323 Y C 2.230 178.301 175.900 0.285 0.000 1.145 323 Y CA 1.698 60.051 58.100 0.422 0.000 1.148 323 Y CB -0.129 38.552 38.460 0.369 0.000 0.981 323 Y HN 0.129 nan 8.280 nan 0.000 0.507 324 L N 0.198 121.635 121.223 0.356 0.000 2.017 324 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 324 L C 2.583 179.511 176.870 0.096 0.000 1.073 324 L CA 1.913 56.885 54.840 0.219 0.000 0.745 324 L CB -0.768 41.379 42.059 0.147 0.000 0.894 324 L HN 0.325 nan 8.230 nan 0.000 0.432 325 E N 0.733 120.968 120.200 0.059 0.000 2.086 325 E HA -0.298 4.050 4.350 -0.002 0.000 0.200 325 E C 2.299 178.911 176.600 0.020 0.000 1.012 325 E CA 1.720 58.153 56.400 0.055 0.000 0.812 325 E CB 0.007 29.770 29.700 0.105 0.000 0.743 325 E HN 0.416 nan 8.360 nan 0.000 0.453 326 R N -0.878 119.578 120.500 -0.073 0.000 2.148 326 R HA -0.086 4.253 4.340 -0.002 0.000 0.227 326 R C 2.508 178.724 176.300 -0.141 0.000 1.103 326 R CA 1.083 57.073 56.100 -0.184 0.000 0.983 326 R CB -0.263 29.807 30.300 -0.383 0.000 0.874 326 R HN 0.347 nan 8.270 nan 0.000 0.451 327 H N 0.585 119.593 119.070 -0.102 0.000 2.395 327 H HA 0.033 4.588 4.556 -0.002 0.000 0.299 327 H C 2.149 177.461 175.328 -0.026 0.000 1.070 327 H CA 1.148 57.152 56.048 -0.074 0.000 1.356 327 H CB 0.040 29.742 29.762 -0.101 0.000 1.401 327 H HN 0.127 nan 8.280 nan 0.000 0.524 328 I N -0.131 120.500 120.570 0.102 0.000 2.127 328 I HA -0.330 3.839 4.170 -0.002 0.000 0.241 328 I C 2.651 178.795 176.117 0.045 0.000 1.075 328 I CA 1.105 62.433 61.300 0.048 0.000 1.334 328 I CB -0.276 37.746 38.000 0.037 0.000 1.040 328 I HN 0.216 nan 8.210 nan 0.000 0.405 329 C N 0.753 120.124 119.300 0.119 0.000 2.425 329 C HA -0.099 4.360 4.460 -0.002 0.000 0.277 329 C C 2.950 178.111 174.990 0.285 0.000 1.280 329 C CA 0.999 60.180 59.018 0.273 0.000 1.744 329 C CB -1.795 26.150 27.740 0.341 0.000 1.989 329 C HN 0.692 nan 8.230 nan 0.000 0.491 330 G N -0.144 108.767 108.800 0.186 0.000 2.422 330 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.218 330 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.218 330 G C 1.873 176.849 174.900 0.125 0.000 1.146 330 G CA 0.301 45.521 45.100 0.199 0.000 0.769 330 G HN 0.510 nan 8.290 nan 0.000 0.547 331 R N -0.821 119.716 120.500 0.062 0.000 2.075 331 R HA 0.075 4.414 4.340 -0.002 0.000 0.232 331 R C 2.361 178.585 176.300 -0.128 0.000 1.126 331 R CA 0.592 56.688 56.100 -0.007 0.000 0.963 331 R CB -0.438 29.852 30.300 -0.017 0.000 0.858 331 R HN 0.294 nan 8.270 nan 0.000 0.435 332 L N -0.777 120.265 121.223 -0.302 0.000 2.179 332 L HA 0.006 4.345 4.340 -0.002 0.000 0.208 332 L C 1.277 177.648 176.870 -0.832 0.000 1.096 332 L CA 1.633 56.072 54.840 -0.668 0.000 0.779 332 L CB -0.151 41.202 42.059 -1.175 0.000 0.922 332 L HN 0.033 nan 8.230 nan 0.000 0.443 333 F N -1.118 118.874 119.950 0.071 0.000 2.728 333 F HA 0.610 5.136 4.527 -0.002 0.000 0.314 333 F C 1.021 176.849 175.800 0.046 0.000 1.094 333 F CA -0.033 57.963 58.000 -0.006 0.000 1.217 333 F CB -0.063 38.808 39.000 -0.215 0.000 1.056 333 F HN -0.044 nan 8.300 nan 0.000 0.577 334 G N 0.985 109.912 108.800 0.212 0.000 2.697 334 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.684 334 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.684 334 G C 0.008 175.062 174.900 0.256 0.000 1.274 334 G CA -0.463 44.756 45.100 0.197 0.000 0.806 334 G HN 0.026 nan 8.290 nan 0.000 0.644 335 E N 0.686 121.003 120.200 0.195 0.000 2.160 335 E HA -0.082 4.267 4.350 -0.002 0.000 0.195 335 E C 2.219 178.972 176.600 0.255 0.000 0.991 335 E CA 2.168 58.701 56.400 0.221 0.000 0.810 335 E CB -0.047 29.748 29.700 0.158 0.000 0.742 335 E HN 0.617 nan 8.360 nan 0.000 0.466 336 K N -0.963 119.559 120.400 0.204 0.000 2.148 336 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 336 K C 1.857 178.669 176.600 0.353 0.000 1.050 336 K CA 1.024 57.438 56.287 0.211 0.000 0.942 336 K CB -0.254 32.336 32.500 0.149 0.000 0.724 336 K HN 0.154 nan 8.250 nan 0.000 0.446 337 F N 2.109 122.157 119.950 0.163 0.000 2.186 337 F HA -0.075 4.451 4.527 -0.002 0.000 0.299 337 F C 2.335 178.269 175.800 0.224 0.000 1.090 337 F CA 1.106 59.203 58.000 0.160 0.000 1.307 337 F CB -0.195 38.878 39.000 0.122 0.000 1.019 337 F HN -0.148 nan 8.300 nan 0.000 0.489 338 R N -0.731 119.884 120.500 0.192 0.000 2.083 338 R HA -0.193 4.146 4.340 -0.002 0.000 0.237 338 R C 2.440 178.744 176.300 0.006 0.000 1.137 338 R CA 1.983 58.086 56.100 0.006 0.000 0.951 338 R CB -0.673 29.672 30.300 0.075 0.000 0.851 338 R HN 0.415 nan 8.270 nan 0.000 0.434 339 H N -1.153 117.979 119.070 0.103 0.000 2.353 339 H HA -0.170 4.385 4.556 -0.002 0.000 0.300 339 H C 1.961 177.391 175.328 0.170 0.000 1.090 339 H CA 1.682 57.853 56.048 0.204 0.000 1.327 339 H CB -0.182 29.760 29.762 0.300 0.000 1.383 339 H HN 0.266 nan 8.280 nan 0.000 0.508 340 F N 2.116 122.138 119.950 0.121 0.000 2.095 340 F HA -0.212 4.313 4.527 -0.002 0.000 0.298 340 F C 1.966 177.694 175.800 -0.119 0.000 1.104 340 F CA 1.691 59.708 58.000 0.028 0.000 1.232 340 F CB -0.415 38.634 39.000 0.081 0.000 0.987 340 F HN 0.047 nan 8.300 nan 0.000 0.475 341 N N 0.026 118.575 118.700 -0.252 0.000 2.188 341 N HA -0.135 4.604 4.740 -0.002 0.000 0.184 341 N C 1.999 177.260 175.510 -0.415 0.000 1.018 341 N CA 0.852 53.651 53.050 -0.418 0.000 0.858 341 N CB -0.327 37.864 38.487 -0.494 0.000 0.989 341 N HN 0.405 nan 8.380 nan 0.000 0.426 342 A N 1.065 123.674 122.820 -0.352 0.000 1.877 342 A HA -0.105 4.214 4.320 -0.002 0.000 0.216 342 A C 2.098 179.645 177.584 -0.061 0.000 1.186 342 A CA 0.981 52.854 52.037 -0.273 0.000 0.620 342 A CB -0.648 18.227 19.000 -0.209 0.000 0.822 342 A HN 0.229 nan 8.150 nan 0.000 0.443 343 L N 0.128 121.219 121.223 -0.220 0.000 2.093 343 L HA 0.020 4.358 4.340 -0.002 0.000 0.208 343 L C 2.381 179.058 176.870 -0.320 0.000 1.085 343 L CA 2.168 56.675 54.840 -0.555 0.000 0.755 343 L CB -1.047 40.684 42.059 -0.547 0.000 0.904 343 L HN 0.305 nan 8.230 nan 0.000 0.435 344 G N -1.174 107.396 108.800 -0.384 0.000 2.432 344 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.219 344 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.219 344 G C 1.523 176.320 174.900 -0.171 0.000 1.135 344 G CA 0.551 45.460 45.100 -0.317 0.000 0.767 344 G HN 0.579 nan 8.290 nan 0.000 0.550 345 G N 0.040 108.744 108.800 -0.159 0.000 2.418 345 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 345 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 345 G C 1.580 176.492 174.900 0.020 0.000 1.158 345 G CA 0.854 45.899 45.100 -0.092 0.000 0.771 345 G HN 0.418 nan 8.290 nan 0.000 0.545 346 W N 2.088 123.347 121.300 -0.069 0.000 2.342 346 W HA -0.088 4.571 4.660 -0.002 0.000 0.297 346 W C 2.202 178.683 176.519 -0.064 0.000 1.213 346 W CA 1.617 58.950 57.345 -0.020 0.000 1.251 346 W CB -0.504 28.908 29.460 -0.080 0.000 1.136 346 W HN 0.216 nan 8.180 nan 0.000 0.526 347 G N 0.541 109.376 108.800 0.060 0.000 2.418 347 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.217 347 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.217 347 G C 1.371 176.214 174.900 -0.094 0.000 1.158 347 G CA 0.915 46.007 45.100 -0.013 0.000 0.771 347 G HN 0.207 nan 8.290 nan 0.000 0.545 348 E N 0.108 120.249 120.200 -0.098 0.000 2.110 348 E HA -0.091 4.257 4.350 -0.002 0.000 0.193 348 E C 2.475 178.992 176.600 -0.138 0.000 0.988 348 E CA 0.557 56.894 56.400 -0.104 0.000 0.804 348 E CB -0.381 29.262 29.700 -0.095 0.000 0.745 348 E HN 0.401 nan 8.360 nan 0.000 0.458 349 L N 1.503 122.612 121.223 -0.189 0.000 2.046 349 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 349 L C 2.244 178.936 176.870 -0.297 0.000 1.077 349 L CA 1.761 56.445 54.840 -0.260 0.000 0.747 349 L CB -0.404 41.416 42.059 -0.398 0.000 0.896 349 L HN 0.046 nan 8.230 nan 0.000 0.432 350 Q N -0.685 118.908 119.800 -0.344 0.000 2.135 350 Q HA -0.214 4.125 4.340 -0.002 0.000 0.204 350 Q C 1.929 177.844 176.000 -0.143 0.000 0.981 350 Q CA 1.711 57.374 55.803 -0.235 0.000 0.856 350 Q CB -0.222 28.433 28.738 -0.138 0.000 0.902 350 Q HN 0.583 nan 8.270 nan 0.000 0.425 351 N N -0.083 118.539 118.700 -0.131 0.000 2.106 351 N HA -0.093 4.646 4.740 -0.002 0.000 0.188 351 N C 1.810 177.239 175.510 -0.134 0.000 1.029 351 N CA 1.235 54.216 53.050 -0.115 0.000 0.848 351 N CB -0.422 38.002 38.487 -0.105 0.000 1.007 351 N HN 0.027 nan 8.380 nan 0.000 0.423 352 S N 0.246 115.864 115.700 -0.136 0.000 2.368 352 S HA -0.048 4.421 4.470 -0.002 0.000 0.225 352 S C 2.165 176.728 174.600 -0.061 0.000 1.030 352 S CA 0.695 58.808 58.200 -0.145 0.000 0.999 352 S CB -0.209 62.959 63.200 -0.052 0.000 0.844 352 S HN 0.090 nan 8.310 nan 0.000 0.459 353 V N 1.883 121.782 119.914 -0.026 0.000 2.427 353 V HA -0.148 3.971 4.120 -0.002 0.000 0.248 353 V C 2.353 178.452 176.094 0.008 0.000 1.051 353 V CA 1.713 64.029 62.300 0.026 0.000 1.048 353 V CB -0.490 31.304 31.823 -0.048 0.000 0.666 353 V HN 0.453 nan 8.190 nan 0.000 0.456 354 K N -0.287 120.083 120.400 -0.050 0.000 2.057 354 K HA -0.164 4.155 4.320 -0.002 0.000 0.206 354 K C 2.202 178.767 176.600 -0.058 0.000 1.050 354 K CA 1.834 58.094 56.287 -0.046 0.000 0.935 354 K CB -0.253 32.212 32.500 -0.058 0.000 0.715 354 K HN 0.438 nan 8.250 nan 0.000 0.439 355 T N 0.637 115.115 114.554 -0.128 0.000 2.674 355 T HA -0.111 4.237 4.350 -0.002 0.000 0.265 355 T C 1.449 176.032 174.700 -0.194 0.000 1.039 355 T CA 1.554 63.527 62.100 -0.212 0.000 1.150 355 T CB -0.276 68.381 68.868 -0.352 0.000 0.864 355 T HN 0.147 nan 8.240 nan 0.000 0.427 356 F N 1.161 121.050 119.950 -0.102 0.000 2.259 356 F HA 0.321 4.846 4.527 -0.002 0.000 0.298 356 F C 1.745 177.527 175.800 -0.030 0.000 1.088 356 F CA 0.654 58.553 58.000 -0.168 0.000 1.358 356 F CB -0.586 38.233 39.000 -0.301 0.000 1.040 356 F HN 0.381 nan 8.300 nan 0.000 0.505 357 G N 0.285 109.204 108.800 0.198 0.000 2.770 357 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.686 357 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.686 357 G C 0.525 175.503 174.900 0.130 0.000 1.180 357 G CA -0.197 44.984 45.100 0.135 0.000 0.767 357 G HN 0.376 nan 8.290 nan 0.000 0.646 358 E N -0.326 119.911 120.200 0.062 0.000 2.401 358 E HA -0.114 4.235 4.350 -0.002 0.000 0.199 358 E C 1.688 178.302 176.600 0.024 0.000 1.023 358 E CA 1.660 58.079 56.400 0.031 0.000 0.859 358 E CB -0.101 29.600 29.700 0.001 0.000 0.780 358 E HN 0.962 nan 8.360 nan 0.000 0.523 359 T N -2.687 111.885 114.554 0.031 0.000 3.092 359 T HA 0.055 4.403 4.350 -0.002 0.000 0.258 359 T C 0.151 174.838 174.700 -0.022 0.000 1.031 359 T CA -0.471 61.627 62.100 -0.003 0.000 0.925 359 T CB -0.426 68.428 68.868 -0.024 0.000 1.036 359 T HN 0.268 nan 8.240 nan 0.000 0.544 360 H N 2.324 121.344 119.070 -0.084 0.000 2.803 360 H HA 0.249 4.804 4.556 -0.002 0.000 0.330 360 H C -1.701 173.496 175.328 -0.219 0.000 1.057 360 H CA -1.673 54.267 56.048 -0.179 0.000 1.458 360 H CB 1.315 30.969 29.762 -0.180 0.000 1.470 360 H HN -0.079 nan 8.280 nan 0.000 0.560 361 P HA -0.175 nan 4.420 nan 0.000 0.221 361 P C 0.424 177.832 177.300 0.180 0.000 1.145 361 P CA 1.030 64.091 63.100 -0.064 0.000 0.795 361 P CB 0.148 31.752 31.700 -0.160 0.000 0.775 362 F N -0.812 119.207 119.950 0.114 0.000 2.811 362 F HA 0.042 4.568 4.527 -0.002 0.000 0.301 362 F C 1.852 177.439 175.800 -0.356 0.000 1.151 362 F CA 0.685 58.498 58.000 -0.312 0.000 1.412 362 F CB -1.893 36.560 39.000 -0.912 0.000 1.113 362 F HN 0.034 nan 8.300 nan 0.000 0.579 363 T N -3.285 111.248 114.554 -0.034 0.000 3.107 363 T HA 0.106 4.455 4.350 -0.002 0.000 0.249 363 T C 0.728 175.435 174.700 0.013 0.000 1.096 363 T CA -0.161 61.941 62.100 0.004 0.000 1.012 363 T CB -0.127 68.763 68.868 0.036 0.000 0.977 363 T HN -0.014 nan 8.240 nan 0.000 0.527 364 K N 0.562 120.985 120.400 0.039 0.000 2.185 364 K HA 0.370 4.689 4.320 -0.002 0.000 0.271 364 K C 0.754 177.364 176.600 0.017 0.000 1.013 364 K CA -0.615 55.692 56.287 0.033 0.000 0.943 364 K CB 1.286 33.838 32.500 0.087 0.000 0.998 364 K HN -0.059 nan 8.250 nan 0.000 0.468 365 L N 2.845 124.031 121.223 -0.062 0.000 2.027 365 L HA -0.050 4.289 4.340 -0.002 0.000 0.206 365 L C 0.214 177.032 176.870 -0.087 0.000 1.074 365 L CA 1.590 56.324 54.840 -0.178 0.000 0.745 365 L CB 0.405 42.192 42.059 -0.453 0.000 0.898 365 L HN 0.309 nan 8.230 nan 0.000 0.433 366 V N 1.757 121.669 119.914 -0.003 0.000 2.350 366 V HA 0.368 4.487 4.120 -0.002 0.000 0.276 366 V C 0.110 176.290 176.094 0.145 0.000 1.028 366 V CA -0.463 61.922 62.300 0.143 0.000 0.860 366 V CB 0.829 32.821 31.823 0.280 0.000 0.990 366 V HN 0.121 nan 8.190 nan 0.000 0.453 367 V N 1.239 121.217 119.914 0.107 0.000 3.193 367 V HA 0.768 4.887 4.120 -0.002 0.000 0.320 367 V C -0.627 175.515 176.094 0.080 0.000 1.112 367 V CA -0.786 61.581 62.300 0.111 0.000 1.026 367 V CB 2.207 34.096 31.823 0.110 0.000 1.128 367 V HN 0.717 nan 8.190 nan 0.000 0.452 368 D N 0.545 121.005 120.400 0.101 0.000 2.462 368 D HA 0.387 5.025 4.640 -0.002 0.000 0.245 368 D C 0.029 176.391 176.300 0.102 0.000 1.122 368 D CA -0.328 53.723 54.000 0.084 0.000 0.864 368 D CB 1.181 42.025 40.800 0.072 0.000 1.098 368 D HN 0.588 nan 8.370 nan 0.000 0.541 369 L N 2.743 124.018 121.223 0.087 0.000 2.672 369 L HA 0.171 4.509 4.340 -0.002 0.000 0.236 369 L C 0.697 177.633 176.870 0.109 0.000 1.186 369 L CA -0.022 54.867 54.840 0.082 0.000 0.977 369 L CB -0.205 41.884 42.059 0.049 0.000 1.203 369 L HN 0.280 nan 8.230 nan 0.000 0.448 370 T N 0.832 115.451 114.554 0.108 0.000 2.867 370 T HA -0.033 4.316 4.350 -0.002 0.000 0.297 370 T C 0.549 175.331 174.700 0.136 0.000 0.989 370 T CA 0.189 62.356 62.100 0.112 0.000 1.159 370 T CB 0.267 69.186 68.868 0.084 0.000 0.928 370 T HN 0.354 nan 8.240 nan 0.000 0.538 371 D N 0.301 120.810 120.400 0.182 0.000 3.079 371 D HA -0.144 4.495 4.640 -0.002 0.000 0.214 371 D C -0.227 176.213 176.300 0.234 0.000 1.145 371 D CA 0.822 54.959 54.000 0.229 0.000 0.958 371 D CB -0.644 40.246 40.800 0.149 0.000 1.117 371 D HN 0.350 nan 8.370 nan 0.000 0.416 372 I N 0.964 121.624 120.570 0.150 0.000 2.474 372 I HA 0.224 4.393 4.170 -0.002 0.000 0.294 372 I C 0.496 176.392 176.117 -0.369 0.000 1.005 372 I CA -0.931 60.349 61.300 -0.034 0.000 1.113 372 I CB 1.712 39.731 38.000 0.032 0.000 1.289 372 I HN -0.213 nan 8.210 nan 0.000 0.436 373 D N 8.341 128.279 120.400 -0.769 0.000 2.348 373 D HA 0.197 4.836 4.640 -0.002 0.000 0.253 373 D C -1.763 174.247 176.300 -0.482 0.000 1.161 373 D CA -1.855 51.525 54.000 -1.033 0.000 0.876 373 D CB 1.899 42.132 40.800 -0.944 0.000 1.160 373 D HN 0.154 nan 8.370 nan 0.000 0.459 374 P HA -0.130 nan 4.420 nan 0.000 0.216 374 P C 0.748 177.863 177.300 -0.309 0.000 1.153 374 P CA 0.896 63.764 63.100 -0.386 0.000 0.858 374 P CB 0.311 31.690 31.700 -0.535 0.000 0.789 375 D N -1.012 119.234 120.400 -0.256 0.000 2.182 375 D HA -0.095 4.544 4.640 -0.002 0.000 0.201 375 D C 1.909 178.172 176.300 -0.062 0.000 0.986 375 D CA 0.904 54.821 54.000 -0.138 0.000 0.847 375 D CB -0.416 40.350 40.800 -0.058 0.000 0.942 375 D HN 0.035 nan 8.370 nan 0.000 0.467 376 V N 0.694 120.544 119.914 -0.107 0.000 2.535 376 V HA -0.046 4.073 4.120 -0.002 0.000 0.246 376 V C 2.293 178.374 176.094 -0.021 0.000 1.045 376 V CA 1.422 63.702 62.300 -0.033 0.000 1.058 376 V CB -0.204 31.591 31.823 -0.046 0.000 0.689 376 V HN 0.156 nan 8.190 nan 0.000 0.461 377 A N -1.420 121.252 122.820 -0.247 0.000 2.123 377 A HA -0.004 4.315 4.320 -0.002 0.000 0.214 377 A C 1.079 178.542 177.584 -0.201 0.000 1.152 377 A CA -0.036 51.627 52.037 -0.624 0.000 0.728 377 A CB -0.482 17.867 19.000 -1.085 0.000 0.814 377 A HN 0.515 nan 8.150 nan 0.000 0.464 378 Y N 2.283 122.487 120.300 -0.160 0.000 2.895 378 Y HA 0.203 4.752 4.550 -0.002 0.000 0.334 378 Y C 0.765 176.747 175.900 0.136 0.000 1.261 378 Y CA 0.622 58.717 58.100 -0.008 0.000 1.560 378 Y CB 0.209 38.660 38.460 -0.015 0.000 1.253 378 Y HN 0.408 nan 8.280 nan 0.000 0.582 379 S N 1.454 116.961 115.700 -0.322 0.000 2.724 379 S HA 0.353 4.821 4.470 -0.002 0.000 0.278 379 S C 0.045 174.532 174.600 -0.187 0.000 1.190 379 S CA -0.321 57.751 58.200 -0.213 0.000 0.860 379 S CB 1.005 64.345 63.200 0.232 0.000 1.206 379 S HN 0.417 nan 8.310 nan 0.000 0.507 380 S N 0.232 115.883 115.700 -0.082 0.000 2.562 380 S HA 0.100 4.568 4.470 -0.002 0.000 0.221 380 S C 1.702 176.403 174.600 0.167 0.000 0.975 380 S CA 0.513 58.709 58.200 -0.007 0.000 0.918 380 S CB -0.420 62.721 63.200 -0.098 0.000 0.772 380 S HN 0.517 nan 8.310 nan 0.000 0.531 381 V N 3.420 123.434 119.914 0.167 0.000 2.233 381 V HA -0.134 3.985 4.120 -0.002 0.000 0.247 381 V C -0.434 175.761 176.094 0.168 0.000 1.050 381 V CA 1.797 64.185 62.300 0.147 0.000 1.010 381 V CB -1.689 30.220 31.823 0.144 0.000 0.637 381 V HN 0.343 nan 8.190 nan 0.000 0.444 382 P HA -0.162 nan 4.420 nan 0.000 0.218 382 P C 1.336 178.695 177.300 0.098 0.000 1.149 382 P CA 1.683 64.874 63.100 0.152 0.000 0.817 382 P CB -0.131 31.631 31.700 0.103 0.000 0.785 383 Y N 0.913 121.265 120.300 0.086 0.000 2.089 383 Y HA -0.151 4.398 4.550 -0.002 0.000 0.282 383 Y C 2.676 178.674 175.900 0.164 0.000 1.139 383 Y CA 1.536 59.699 58.100 0.106 0.000 1.123 383 Y CB -0.838 37.653 38.460 0.051 0.000 0.980 383 Y HN -0.039 nan 8.280 nan 0.000 0.493 384 E N -0.123 120.258 120.200 0.301 0.000 2.140 384 E HA -0.099 4.250 4.350 -0.002 0.000 0.191 384 E C 2.006 178.747 176.600 0.235 0.000 0.973 384 E CA 0.570 57.117 56.400 0.244 0.000 0.829 384 E CB -0.226 29.541 29.700 0.111 0.000 0.781 384 E HN 0.395 nan 8.360 nan 0.000 0.466 385 K N 0.960 121.446 120.400 0.142 0.000 2.103 385 K HA -0.063 4.256 4.320 -0.002 0.000 0.204 385 K C 2.114 178.816 176.600 0.170 0.000 1.052 385 K CA 1.214 57.577 56.287 0.126 0.000 0.945 385 K CB -0.221 32.290 32.500 0.018 0.000 0.722 385 K HN 0.102 nan 8.250 nan 0.000 0.443 386 G N 0.811 109.702 108.800 0.152 0.000 2.433 386 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.216 386 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.216 386 G C 1.318 176.339 174.900 0.202 0.000 1.186 386 G CA 0.751 45.964 45.100 0.188 0.000 0.779 386 G HN 0.420 nan 8.290 nan 0.000 0.543 387 F N 2.474 122.525 119.950 0.169 0.000 2.134 387 F HA 0.070 4.596 4.527 -0.002 0.000 0.299 387 F C 2.737 178.679 175.800 0.236 0.000 1.097 387 F CA 1.420 59.535 58.000 0.191 0.000 1.264 387 F CB -0.211 38.893 39.000 0.173 0.000 1.001 387 F HN 0.225 nan 8.300 nan 0.000 0.479 388 A N 0.467 123.450 122.820 0.272 0.000 1.933 388 A HA -0.143 4.175 4.320 -0.002 0.000 0.218 388 A C 2.094 179.726 177.584 0.079 0.000 1.175 388 A CA 1.618 53.856 52.037 0.335 0.000 0.628 388 A CB -1.237 18.187 19.000 0.706 0.000 0.814 388 A HN 0.509 nan 8.150 nan 0.000 0.444 389 L N 0.035 121.193 121.223 -0.108 0.000 2.017 389 L HA -0.129 4.209 4.340 -0.002 0.000 0.208 389 L C 2.269 178.862 176.870 -0.462 0.000 1.073 389 L CA 1.816 56.222 54.840 -0.724 0.000 0.745 389 L CB -0.674 41.050 42.059 -0.558 0.000 0.894 389 L HN 0.412 nan 8.230 nan 0.000 0.432 390 L N -1.850 119.175 121.223 -0.330 0.000 2.046 390 L HA -0.223 4.115 4.340 -0.002 0.000 0.208 390 L C 2.472 178.992 176.870 -0.583 0.000 1.077 390 L CA 1.207 55.773 54.840 -0.457 0.000 0.747 390 L CB -0.809 40.963 42.059 -0.478 0.000 0.896 390 L HN 0.260 nan 8.230 nan 0.000 0.432 391 F N -0.016 119.555 119.950 -0.631 0.000 2.171 391 F HA -0.260 4.266 4.527 -0.002 0.000 0.300 391 F C 2.566 178.113 175.800 -0.422 0.000 1.090 391 F CA 1.150 58.836 58.000 -0.524 0.000 1.293 391 F CB -0.584 37.990 39.000 -0.709 0.000 1.013 391 F HN 0.065 nan 8.300 nan 0.000 0.486 392 Y N 0.215 120.243 120.300 -0.453 0.000 2.163 392 Y HA -0.150 4.399 4.550 -0.002 0.000 0.288 392 Y C 2.057 177.621 175.900 -0.560 0.000 1.136 392 Y CA 1.776 59.582 58.100 -0.489 0.000 1.147 392 Y CB -0.756 37.476 38.460 -0.380 0.000 0.987 392 Y HN 0.068 nan 8.280 nan 0.000 0.509 393 L N 0.542 121.226 121.223 -0.899 0.000 2.083 393 L HA -0.197 4.141 4.340 -0.002 0.000 0.209 393 L C 2.662 178.977 176.870 -0.924 0.000 1.083 393 L CA 1.927 56.191 54.840 -0.960 0.000 0.752 393 L CB -0.654 40.972 42.059 -0.720 0.000 0.899 393 L HN 0.377 nan 8.230 nan 0.000 0.433 394 E N 0.182 119.761 120.200 -1.035 0.000 2.058 394 E HA -0.294 4.055 4.350 -0.002 0.000 0.194 394 E C 2.086 178.432 176.600 -0.423 0.000 0.997 394 E CA 1.541 57.538 56.400 -0.672 0.000 0.801 394 E CB -0.027 29.474 29.700 -0.331 0.000 0.746 394 E HN 0.562 nan 8.360 nan 0.000 0.450 395 Q N 0.018 119.500 119.800 -0.530 0.000 2.119 395 Q HA -0.141 4.198 4.340 -0.002 0.000 0.201 395 Q C 2.344 178.101 176.000 -0.405 0.000 0.972 395 Q CA 1.185 56.720 55.803 -0.446 0.000 0.847 395 Q CB -0.080 28.353 28.738 -0.509 0.000 0.903 395 Q HN 0.285 nan 8.270 nan 0.000 0.433 396 L N 0.135 121.027 121.223 -0.553 0.000 2.109 396 L HA -0.072 4.267 4.340 -0.002 0.000 0.207 396 L C 1.534 178.160 176.870 -0.406 0.000 1.086 396 L CA 1.487 56.021 54.840 -0.509 0.000 0.760 396 L CB 0.086 41.693 42.059 -0.752 0.000 0.910 396 L HN 0.143 nan 8.230 nan 0.000 0.437 397 L N -1.089 119.873 121.223 -0.436 0.000 2.611 397 L HA 0.361 4.699 4.340 -0.002 0.000 0.229 397 L C 1.313 178.066 176.870 -0.195 0.000 1.137 397 L CA 0.550 55.148 54.840 -0.403 0.000 0.901 397 L CB -0.172 41.468 42.059 -0.698 0.000 1.098 397 L HN 0.465 nan 8.230 nan 0.000 0.456 398 G N -1.189 107.529 108.800 -0.137 0.000 2.421 398 G HA2 0.081 4.039 3.960 -0.002 0.000 0.188 398 G HA3 0.081 4.039 3.960 -0.002 0.000 0.188 398 G C 0.458 175.369 174.900 0.019 0.000 1.001 398 G CA -0.351 44.730 45.100 -0.032 0.000 0.693 398 G HN 0.730 nan 8.290 nan 0.000 0.479 399 G N -0.614 108.199 108.800 0.023 0.000 2.423 399 G HA2 0.433 4.392 3.960 -0.002 0.000 0.684 399 G HA3 0.433 4.392 3.960 -0.002 0.000 0.684 399 G C -1.335 173.690 174.900 0.209 0.000 1.309 399 G CA 0.298 45.448 45.100 0.083 0.000 0.950 399 G HN 0.495 nan 8.290 nan 0.000 0.587 400 P HA -0.063 nan 4.420 nan 0.000 0.215 400 P C 1.448 178.924 177.300 0.294 0.000 1.153 400 P CA 1.807 65.137 63.100 0.383 0.000 0.853 400 P CB 0.075 32.031 31.700 0.427 0.000 0.788 401 E N -0.262 120.059 120.200 0.202 0.000 2.038 401 E HA -0.155 4.194 4.350 -0.002 0.000 0.195 401 E C 2.249 178.969 176.600 0.201 0.000 1.000 401 E CA 1.099 57.591 56.400 0.153 0.000 0.803 401 E CB -0.594 29.178 29.700 0.121 0.000 0.750 401 E HN 0.271 nan 8.360 nan 0.000 0.448 402 I N 0.217 120.933 120.570 0.244 0.000 2.226 402 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 402 I C 2.347 178.731 176.117 0.445 0.000 1.100 402 I CA 0.977 62.469 61.300 0.321 0.000 1.374 402 I CB -0.192 37.990 38.000 0.304 0.000 1.057 402 I HN 0.036 nan 8.210 nan 0.000 0.413 403 F N 1.063 121.193 119.950 0.299 0.000 2.259 403 F HA -0.114 4.411 4.527 -0.002 0.000 0.298 403 F C 2.159 178.159 175.800 0.333 0.000 1.088 403 F CA 1.314 59.528 58.000 0.357 0.000 1.358 403 F CB -0.097 39.069 39.000 0.277 0.000 1.040 403 F HN -0.101 nan 8.300 nan 0.000 0.505 404 L N -0.726 120.689 121.223 0.320 0.000 2.201 404 L HA -0.111 4.227 4.340 -0.002 0.000 0.212 404 L C 2.678 179.547 176.870 -0.002 0.000 1.105 404 L CA 1.093 56.019 54.840 0.142 0.000 0.775 404 L CB -1.255 40.827 42.059 0.038 0.000 0.913 404 L HN 0.266 nan 8.230 nan 0.000 0.440 405 G N -0.118 108.704 108.800 0.037 0.000 2.402 405 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.216 405 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.216 405 G C 1.451 176.169 174.900 -0.303 0.000 1.162 405 G CA 0.591 45.690 45.100 -0.002 0.000 0.777 405 G HN 0.354 nan 8.290 nan 0.000 0.539 406 F N 1.161 120.691 119.950 -0.699 0.000 2.102 406 F HA 0.032 4.558 4.527 -0.002 0.000 0.298 406 F C 2.259 177.709 175.800 -0.583 0.000 1.105 406 F CA 1.353 58.559 58.000 -1.325 0.000 1.239 406 F CB -0.501 37.858 39.000 -1.070 0.000 0.991 406 F HN 0.095 nan 8.300 nan 0.000 0.474 407 L N 0.694 121.483 121.223 -0.725 0.000 2.012 407 L HA -0.277 4.062 4.340 -0.002 0.000 0.210 407 L C 2.707 179.425 176.870 -0.254 0.000 1.073 407 L CA 2.232 56.792 54.840 -0.468 0.000 0.748 407 L CB -0.615 41.394 42.059 -0.083 0.000 0.891 407 L HN 0.286 nan 8.230 nan 0.000 0.431 408 K N -0.463 119.815 120.400 -0.203 0.000 2.097 408 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 408 K C 1.942 178.459 176.600 -0.139 0.000 1.049 408 K CA 1.267 57.475 56.287 -0.133 0.000 0.933 408 K CB -0.145 32.300 32.500 -0.092 0.000 0.717 408 K HN 0.409 nan 8.250 nan 0.000 0.442 409 A N 0.485 123.202 122.820 -0.171 0.000 1.902 409 A HA -0.192 4.126 4.320 -0.002 0.000 0.217 409 A C 2.064 179.540 177.584 -0.181 0.000 1.181 409 A CA 1.461 53.458 52.037 -0.067 0.000 0.623 409 A CB -0.931 18.128 19.000 0.099 0.000 0.818 409 A HN 0.627 nan 8.150 nan 0.000 0.443 410 Y N 0.747 120.820 120.300 -0.379 0.000 2.128 410 Y HA -0.190 4.358 4.550 -0.002 0.000 0.284 410 Y C 2.206 177.908 175.900 -0.330 0.000 1.154 410 Y CA 1.973 59.784 58.100 -0.482 0.000 1.149 410 Y CB -0.565 37.564 38.460 -0.552 0.000 0.976 410 Y HN 0.043 nan 8.280 nan 0.000 0.505 411 V N 0.674 120.356 119.914 -0.386 0.000 2.343 411 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 411 V C 2.309 178.219 176.094 -0.307 0.000 1.051 411 V CA 2.325 64.423 62.300 -0.337 0.000 1.036 411 V CB -0.653 31.127 31.823 -0.072 0.000 0.654 411 V HN 0.410 nan 8.190 nan 0.000 0.451 412 E N -0.038 120.003 120.200 -0.265 0.000 2.047 412 E HA -0.262 4.087 4.350 -0.002 0.000 0.191 412 E C 2.197 178.584 176.600 -0.356 0.000 0.987 412 E CA 1.494 57.753 56.400 -0.235 0.000 0.799 412 E CB -0.147 29.453 29.700 -0.166 0.000 0.752 412 E HN 0.470 nan 8.360 nan 0.000 0.449 413 K N -0.017 120.043 120.400 -0.567 0.000 2.063 413 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 413 K C 0.906 176.942 176.600 -0.940 0.000 1.048 413 K CA 1.434 57.200 56.287 -0.869 0.000 0.928 413 K CB -0.153 31.453 32.500 -1.490 0.000 0.713 413 K HN 0.086 nan 8.250 nan 0.000 0.442 414 F N 0.717 120.372 119.950 -0.491 0.000 2.639 414 F HA 0.372 4.898 4.527 -0.002 0.000 0.302 414 F C 0.200 175.780 175.800 -0.367 0.000 1.097 414 F CA -0.507 57.242 58.000 -0.418 0.000 1.294 414 F CB -0.018 38.673 39.000 -0.514 0.000 1.027 414 F HN -0.254 nan 8.300 nan 0.000 0.550 415 S N 0.290 115.825 115.700 -0.274 0.000 2.563 415 S HA -0.043 4.426 4.470 -0.002 0.000 0.294 415 S C 0.046 174.420 174.600 -0.376 0.000 1.279 415 S CA 0.320 58.236 58.200 -0.474 0.000 1.069 415 S CB -0.429 62.396 63.200 -0.624 0.000 0.828 415 S HN 0.534 nan 8.310 nan 0.000 0.497 416 Y N -0.733 119.524 120.300 -0.072 0.000 4.841 416 Y HA -0.233 4.316 4.550 -0.002 0.000 0.242 416 Y C 0.465 176.341 175.900 -0.039 0.000 1.002 416 Y CA 0.424 58.485 58.100 -0.064 0.000 2.011 416 Y CB -1.637 36.767 38.460 -0.093 0.000 1.554 416 Y HN 0.350 nan 8.280 nan 0.000 0.618 417 K N 0.345 120.766 120.400 0.035 0.000 2.306 417 K HA 0.789 5.108 4.320 -0.002 0.000 0.236 417 K C -0.109 176.475 176.600 -0.028 0.000 1.013 417 K CA -0.964 55.343 56.287 0.032 0.000 0.857 417 K CB 1.936 34.485 32.500 0.081 0.000 1.214 417 K HN -0.069 nan 8.250 nan 0.000 0.449 418 S N 1.061 116.732 115.700 -0.048 0.000 2.478 418 S HA 0.666 5.135 4.470 -0.002 0.000 0.312 418 S C 0.015 174.526 174.600 -0.149 0.000 1.094 418 S CA -0.793 57.350 58.200 -0.096 0.000 1.081 418 S CB 0.332 63.486 63.200 -0.078 0.000 1.007 418 S HN 0.538 nan 8.310 nan 0.000 0.475 419 I N -0.040 120.394 120.570 -0.227 0.000 3.343 419 I HA 0.827 4.996 4.170 -0.002 0.000 0.315 419 I C -0.176 175.748 176.117 -0.322 0.000 1.153 419 I CA -1.034 60.084 61.300 -0.305 0.000 0.952 419 I CB 2.053 39.723 38.000 -0.550 0.000 1.287 419 I HN 0.550 nan 8.210 nan 0.000 0.472 420 T N -2.454 111.888 114.554 -0.353 0.000 2.927 420 T HA 0.361 4.709 4.350 -0.002 0.000 0.286 420 T C 0.807 175.365 174.700 -0.238 0.000 1.040 420 T CA -0.105 61.656 62.100 -0.565 0.000 1.010 420 T CB 1.436 69.948 68.868 -0.594 0.000 1.177 420 T HN 0.678 nan 8.240 nan 0.000 0.546 421 T N 0.724 115.233 114.554 -0.074 0.000 2.665 421 T HA -0.160 4.189 4.350 -0.002 0.000 0.268 421 T C 1.530 176.479 174.700 0.416 0.000 1.035 421 T CA 2.194 64.550 62.100 0.428 0.000 1.151 421 T CB -0.733 68.615 68.868 0.799 0.000 0.862 421 T HN 0.865 nan 8.240 nan 0.000 0.438 422 D N 0.920 121.468 120.400 0.247 0.000 2.123 422 D HA -0.124 4.514 4.640 -0.002 0.000 0.196 422 D C 1.844 178.240 176.300 0.161 0.000 0.992 422 D CA 1.089 55.202 54.000 0.188 0.000 0.833 422 D CB -0.239 40.632 40.800 0.119 0.000 0.954 422 D HN 0.278 nan 8.370 nan 0.000 0.455 423 D N -0.647 119.807 120.400 0.090 0.000 2.117 423 D HA -0.160 4.479 4.640 -0.002 0.000 0.197 423 D C 1.778 178.208 176.300 0.217 0.000 0.987 423 D CA 0.686 54.730 54.000 0.075 0.000 0.829 423 D CB -0.701 39.966 40.800 -0.221 0.000 0.961 423 D HN 0.460 nan 8.370 nan 0.000 0.460 424 W N 2.358 123.683 121.300 0.043 0.000 2.355 424 W HA -0.160 4.499 4.660 -0.002 0.000 0.309 424 W C 2.299 179.016 176.519 0.329 0.000 1.206 424 W CA 1.622 59.102 57.345 0.223 0.000 1.284 424 W CB -0.086 29.434 29.460 0.100 0.000 1.145 424 W HN -0.161 nan 8.180 nan 0.000 0.502 425 K N -0.019 120.484 120.400 0.171 0.000 2.155 425 K HA -0.171 4.148 4.320 -0.002 0.000 0.203 425 K C 1.577 178.121 176.600 -0.094 0.000 1.052 425 K CA 1.816 57.947 56.287 -0.260 0.000 0.948 425 K CB -0.379 32.067 32.500 -0.090 0.000 0.728 425 K HN -0.002 nan 8.250 nan 0.000 0.448 426 D N 0.172 120.606 120.400 0.057 0.000 2.144 426 D HA -0.158 4.480 4.640 -0.002 0.000 0.199 426 D C 1.504 177.928 176.300 0.207 0.000 0.984 426 D CA 0.814 54.871 54.000 0.095 0.000 0.834 426 D CB -0.179 40.696 40.800 0.124 0.000 0.955 426 D HN 0.187 nan 8.370 nan 0.000 0.465 427 F N 1.025 121.069 119.950 0.157 0.000 2.186 427 F HA -0.080 4.446 4.527 -0.002 0.000 0.299 427 F C 2.019 177.939 175.800 0.200 0.000 1.090 427 F CA 0.567 58.710 58.000 0.239 0.000 1.307 427 F CB -0.374 38.903 39.000 0.462 0.000 1.019 427 F HN -0.091 nan 8.300 nan 0.000 0.489 428 L N -0.445 120.703 121.223 -0.126 0.000 2.012 428 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 428 L C 2.057 178.760 176.870 -0.277 0.000 1.073 428 L CA 1.977 56.529 54.840 -0.480 0.000 0.748 428 L CB -1.206 40.296 42.059 -0.928 0.000 0.891 428 L HN 0.192 nan 8.230 nan 0.000 0.431 429 Y N -1.145 119.019 120.300 -0.227 0.000 2.293 429 Y HA -0.190 4.359 4.550 -0.002 0.000 0.291 429 Y C 2.989 178.827 175.900 -0.102 0.000 1.137 429 Y CA 1.731 59.761 58.100 -0.116 0.000 1.202 429 Y CB -0.386 38.006 38.460 -0.113 0.000 0.990 429 Y HN 0.340 nan 8.280 nan 0.000 0.537 430 S N -1.082 114.622 115.700 0.006 0.000 2.357 430 S HA -0.246 4.223 4.470 -0.002 0.000 0.221 430 S C 2.002 176.471 174.600 -0.219 0.000 1.031 430 S CA 1.071 59.232 58.200 -0.064 0.000 0.982 430 S CB -0.718 62.483 63.200 0.002 0.000 0.853 430 S HN 0.541 nan 8.310 nan 0.000 0.458 431 Y N 0.869 120.803 120.300 -0.611 0.000 2.128 431 Y HA -0.053 4.496 4.550 -0.002 0.000 0.284 431 Y C 0.889 176.424 175.900 -0.608 0.000 1.154 431 Y CA 1.728 59.411 58.100 -0.696 0.000 1.149 431 Y CB -0.274 37.654 38.460 -0.887 0.000 0.976 431 Y HN 0.321 nan 8.280 nan 0.000 0.505 432 F N 2.215 122.073 119.950 -0.153 0.000 2.873 432 F HA 0.158 4.684 4.527 -0.002 0.000 0.289 432 F C 1.706 177.399 175.800 -0.179 0.000 1.206 432 F CA -0.465 57.428 58.000 -0.178 0.000 1.401 432 F CB -0.486 38.382 39.000 -0.221 0.000 0.996 432 F HN 0.096 nan 8.300 nan 0.000 0.511 433 K N 0.101 120.461 120.400 -0.067 0.000 2.211 433 K HA -0.211 4.108 4.320 -0.002 0.000 0.204 433 K C 1.020 177.616 176.600 -0.006 0.000 1.047 433 K CA 1.938 58.211 56.287 -0.023 0.000 0.935 433 K CB -0.499 31.977 32.500 -0.041 0.000 0.728 433 K HN 0.376 nan 8.250 nan 0.000 0.452 434 D N 1.218 121.609 120.400 -0.016 0.000 2.348 434 D HA -0.113 4.525 4.640 -0.002 0.000 0.216 434 D C 0.581 176.890 176.300 0.015 0.000 0.970 434 D CA 0.645 54.643 54.000 -0.003 0.000 0.889 434 D CB 0.053 40.845 40.800 -0.014 0.000 0.912 434 D HN 0.331 nan 8.370 nan 0.000 0.524 435 K N 0.654 121.071 120.400 0.029 0.000 2.592 435 K HA 0.127 4.446 4.320 -0.002 0.000 0.203 435 K C 1.685 178.245 176.600 -0.068 0.000 1.070 435 K CA -0.023 56.250 56.287 -0.023 0.000 1.062 435 K CB 1.527 33.996 32.500 -0.052 0.000 0.814 435 K HN -0.025 nan 8.250 nan 0.000 0.502 436 V N -1.616 118.282 119.914 -0.026 0.000 2.370 436 V HA -0.313 3.806 4.120 -0.002 0.000 0.252 436 V C 1.485 177.597 176.094 0.029 0.000 1.068 436 V CA 1.878 64.179 62.300 0.001 0.000 1.061 436 V CB -0.361 31.546 31.823 0.140 0.000 0.656 436 V HN 0.183 nan 8.190 nan 0.000 0.455 437 D N 0.605 121.014 120.400 0.016 0.000 2.144 437 D HA -0.102 4.537 4.640 -0.002 0.000 0.199 437 D C 2.196 178.488 176.300 -0.014 0.000 0.984 437 D CA 1.658 55.669 54.000 0.018 0.000 0.834 437 D CB -0.292 40.514 40.800 0.008 0.000 0.955 437 D HN 0.470 nan 8.370 nan 0.000 0.465 438 V N 0.739 120.611 119.914 -0.071 0.000 2.307 438 V HA -0.183 3.936 4.120 -0.002 0.000 0.245 438 V C 2.668 178.683 176.094 -0.131 0.000 1.045 438 V CA 0.981 63.206 62.300 -0.124 0.000 1.024 438 V CB -0.516 31.193 31.823 -0.191 0.000 0.651 438 V HN 0.195 nan 8.190 nan 0.000 0.449 439 L N 0.412 121.541 121.223 -0.158 0.000 2.043 439 L HA -0.268 4.071 4.340 -0.002 0.000 0.212 439 L C 2.152 179.133 176.870 0.184 0.000 1.075 439 L CA 2.220 56.995 54.840 -0.109 0.000 0.752 439 L CB -0.851 40.901 42.059 -0.512 0.000 0.891 439 L HN 0.465 nan 8.230 nan 0.000 0.432 440 N N -0.775 118.046 118.700 0.201 0.000 2.573 440 N HA -0.169 4.570 4.740 -0.002 0.000 0.187 440 N C 1.522 177.126 175.510 0.158 0.000 1.107 440 N CA 0.335 53.558 53.050 0.287 0.000 0.918 440 N CB 0.017 38.650 38.487 0.242 0.000 0.966 440 N HN 0.446 nan 8.380 nan 0.000 0.448 441 Q N 0.241 120.072 119.800 0.052 0.000 2.432 441 Q HA 0.070 4.409 4.340 -0.002 0.000 0.205 441 Q C 0.360 176.344 176.000 -0.026 0.000 0.945 441 Q CA 0.123 55.932 55.803 0.011 0.000 0.924 441 Q CB 0.554 29.277 28.738 -0.025 0.000 1.016 441 Q HN 0.211 nan 8.270 nan 0.000 0.503 442 V N 0.910 120.740 119.914 -0.140 0.000 2.649 442 V HA 0.087 4.206 4.120 -0.002 0.000 0.292 442 V C -0.337 175.568 176.094 -0.314 0.000 1.055 442 V CA -0.532 61.569 62.300 -0.332 0.000 1.023 442 V CB 1.457 32.769 31.823 -0.853 0.000 0.992 442 V HN 0.058 nan 8.190 nan 0.000 0.480 443 D N 5.630 125.977 120.400 -0.089 0.000 2.558 443 D HA 0.132 4.771 4.640 -0.002 0.000 0.221 443 D C 0.703 177.070 176.300 0.111 0.000 1.143 443 D CA -0.046 53.974 54.000 0.034 0.000 1.010 443 D CB -0.244 40.576 40.800 0.034 0.000 1.068 443 D HN 0.740 nan 8.370 nan 0.000 0.511 444 W N 2.054 123.492 121.300 0.230 0.000 2.321 444 W HA -0.201 4.458 4.660 -0.002 0.000 0.306 444 W C 2.401 178.969 176.519 0.083 0.000 1.217 444 W CA 0.750 58.205 57.345 0.182 0.000 1.257 444 W CB -0.386 29.183 29.460 0.181 0.000 1.145 444 W HN 0.380 nan 8.180 nan 0.000 0.509 445 N N 0.775 119.681 118.700 0.343 0.000 2.069 445 N HA -0.219 4.520 4.740 -0.002 0.000 0.191 445 N C 1.759 177.360 175.510 0.151 0.000 1.031 445 N CA 2.065 55.292 53.050 0.296 0.000 0.852 445 N CB -0.311 38.356 38.487 0.301 0.000 1.018 445 N HN 0.173 nan 8.380 nan 0.000 0.423 446 A N 0.302 123.174 122.820 0.088 0.000 1.855 446 A HA -0.100 4.219 4.320 -0.002 0.000 0.215 446 A C 2.007 179.540 177.584 -0.085 0.000 1.191 446 A CA 1.001 53.020 52.037 -0.030 0.000 0.613 446 A CB -1.338 17.590 19.000 -0.119 0.000 0.829 446 A HN 0.544 nan 8.150 nan 0.000 0.442 447 W N 0.161 121.378 121.300 -0.138 0.000 2.338 447 W HA -0.136 4.522 4.660 -0.002 0.000 0.304 447 W C 2.089 178.444 176.519 -0.273 0.000 1.212 447 W CA 1.506 58.734 57.345 -0.195 0.000 1.264 447 W CB -0.263 29.076 29.460 -0.202 0.000 1.142 447 W HN 0.233 nan 8.180 nan 0.000 0.512 448 L N -2.319 118.816 121.223 -0.147 0.000 2.202 448 L HA -0.095 4.244 4.340 -0.002 0.000 0.205 448 L C 1.295 177.861 176.870 -0.507 0.000 1.083 448 L CA 0.883 55.406 54.840 -0.528 0.000 0.790 448 L CB -0.545 40.906 42.059 -1.015 0.000 0.942 448 L HN 0.026 nan 8.230 nan 0.000 0.452 449 Y N -1.566 118.785 120.300 0.085 0.000 2.453 449 Y HA 0.280 4.829 4.550 -0.002 0.000 0.247 449 Y C 1.073 176.986 175.900 0.022 0.000 1.124 449 Y CA -0.950 57.184 58.100 0.056 0.000 1.243 449 Y CB -0.073 38.434 38.460 0.078 0.000 1.213 449 Y HN -0.129 nan 8.280 nan 0.000 0.523 450 S N 3.666 119.415 115.700 0.081 0.000 2.586 450 S HA 0.372 4.841 4.470 -0.002 0.000 0.274 450 S C -2.370 172.220 174.600 -0.015 0.000 1.281 450 S CA -1.165 57.051 58.200 0.027 0.000 1.035 450 S CB 1.213 64.401 63.200 -0.019 0.000 0.962 450 S HN -0.024 nan 8.310 nan 0.000 0.512 451 P HA 0.506 nan 4.420 nan 0.000 0.279 451 P C 0.580 177.848 177.300 -0.053 0.000 1.282 451 P CA 0.110 63.199 63.100 -0.019 0.000 0.788 451 P CB 0.042 31.739 31.700 -0.005 0.000 1.139 452 G N -1.149 107.625 108.800 -0.045 0.000 2.693 452 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.226 452 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.226 452 G C -0.704 174.113 174.900 -0.139 0.000 1.354 452 G CA -0.472 44.586 45.100 -0.070 0.000 0.873 452 G HN 0.598 nan 8.290 nan 0.000 0.562 453 L N 1.879 123.006 121.223 -0.160 0.000 2.467 453 L HA 0.308 4.647 4.340 -0.002 0.000 0.270 453 L C -1.322 175.376 176.870 -0.288 0.000 1.205 453 L CA -1.361 53.333 54.840 -0.243 0.000 0.828 453 L CB 0.286 42.250 42.059 -0.158 0.000 1.101 453 L HN 0.406 nan 8.230 nan 0.000 0.479 454 P HA 0.007 nan 4.420 nan 0.000 0.267 454 P C -1.947 174.971 177.300 -0.635 0.000 1.201 454 P CA -0.927 61.712 63.100 -0.768 0.000 0.775 454 P CB -0.118 30.987 31.700 -0.991 0.000 0.854 455 P HA -0.019 nan 4.420 nan 0.000 0.222 455 P C 0.426 177.492 177.300 -0.390 0.000 1.147 455 P CA 1.492 64.269 63.100 -0.539 0.000 0.790 455 P CB 0.498 31.864 31.700 -0.558 0.000 0.780 456 I N -1.767 118.520 120.570 -0.472 0.000 2.722 456 I HA 0.356 4.525 4.170 -0.002 0.000 0.295 456 I C -1.031 175.006 176.117 -0.134 0.000 1.161 456 I CA -1.397 59.754 61.300 -0.247 0.000 1.032 456 I CB 2.918 40.768 38.000 -0.251 0.000 1.244 456 I HN -0.371 nan 8.210 nan 0.000 0.421 457 K N 7.825 128.132 120.400 -0.156 0.000 2.213 457 K HA 0.582 4.900 4.320 -0.002 0.000 0.270 457 K C -2.466 174.023 176.600 -0.184 0.000 1.002 457 K CA -1.537 54.544 56.287 -0.343 0.000 0.868 457 K CB 1.313 33.444 32.500 -0.616 0.000 1.093 457 K HN 0.267 nan 8.250 nan 0.000 0.454 458 P HA 0.042 nan 4.420 nan 0.000 0.274 458 P C -1.071 175.974 177.300 -0.425 0.000 1.264 458 P CA -0.395 62.548 63.100 -0.261 0.000 0.795 458 P CB 0.437 31.910 31.700 -0.377 0.000 1.064 459 N N -0.044 118.363 118.700 -0.488 0.000 2.473 459 N HA 0.282 5.021 4.740 -0.002 0.000 0.291 459 N C -0.858 174.434 175.510 -0.364 0.000 1.083 459 N CA 0.019 52.894 53.050 -0.292 0.000 0.951 459 N CB 0.513 38.897 38.487 -0.170 0.000 1.164 459 N HN 0.363 nan 8.380 nan 0.000 0.480 460 Y N -0.701 119.690 120.300 0.151 0.000 2.442 460 Y HA 0.175 4.724 4.550 -0.002 0.000 0.344 460 Y C 0.092 176.189 175.900 0.329 0.000 0.976 460 Y CA -1.169 57.145 58.100 0.356 0.000 1.040 460 Y CB 1.386 39.988 38.460 0.237 0.000 1.228 460 Y HN 0.444 nan 8.280 nan 0.000 0.451 461 D N 2.296 123.076 120.400 0.634 0.000 2.425 461 D HA 0.104 4.743 4.640 -0.002 0.000 0.247 461 D C 0.513 176.976 176.300 0.273 0.000 1.147 461 D CA 0.126 54.263 54.000 0.229 0.000 0.879 461 D CB 0.805 41.547 40.800 -0.097 0.000 1.179 461 D HN 0.420 nan 8.370 nan 0.000 0.456 462 M N 2.442 122.153 119.600 0.186 0.000 2.428 462 M HA 0.012 4.491 4.480 -0.002 0.000 0.239 462 M C 1.625 178.027 176.300 0.169 0.000 1.121 462 M CA 0.198 55.604 55.300 0.176 0.000 1.019 462 M CB -0.723 31.955 32.600 0.131 0.000 1.485 462 M HN 0.441 nan 8.290 nan 0.000 0.484 463 T N 2.230 116.872 114.554 0.148 0.000 2.531 463 T HA -0.217 4.131 4.350 -0.002 0.000 0.261 463 T C 1.885 176.667 174.700 0.136 0.000 1.141 463 T CA 1.691 63.864 62.100 0.122 0.000 1.176 463 T CB -0.514 68.410 68.868 0.093 0.000 0.863 463 T HN 0.390 nan 8.240 nan 0.000 0.424 464 L N 0.444 121.777 121.223 0.183 0.000 2.395 464 L HA 0.000 4.339 4.340 -0.002 0.000 0.218 464 L C 2.769 179.819 176.870 0.300 0.000 1.130 464 L CA 0.840 55.766 54.840 0.143 0.000 0.826 464 L CB -0.715 41.331 42.059 -0.023 0.000 0.941 464 L HN 0.335 nan 8.230 nan 0.000 0.451 465 T N -0.831 113.966 114.554 0.404 0.000 2.896 465 T HA -0.079 4.270 4.350 -0.002 0.000 0.263 465 T C 1.586 176.423 174.700 0.229 0.000 1.050 465 T CA 1.089 63.409 62.100 0.367 0.000 1.140 465 T CB -0.250 68.760 68.868 0.237 0.000 0.877 465 T HN 0.386 nan 8.240 nan 0.000 0.457 466 N N 1.534 120.338 118.700 0.174 0.000 2.060 466 N HA -0.173 4.566 4.740 -0.002 0.000 0.195 466 N C 2.112 177.700 175.510 0.129 0.000 1.028 466 N CA 1.213 54.342 53.050 0.132 0.000 0.861 466 N CB -0.211 38.337 38.487 0.103 0.000 1.029 466 N HN 0.363 nan 8.380 nan 0.000 0.428 467 A N 0.392 123.287 122.820 0.123 0.000 1.972 467 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 467 A C 2.402 180.068 177.584 0.136 0.000 1.169 467 A CA 1.036 53.133 52.037 0.101 0.000 0.635 467 A CB -0.821 18.218 19.000 0.064 0.000 0.810 467 A HN 0.498 nan 8.150 nan 0.000 0.446 468 C N -0.752 118.666 119.300 0.197 0.000 2.432 468 C HA -0.055 4.404 4.460 -0.002 0.000 0.277 468 C C 2.529 177.693 174.990 0.289 0.000 1.249 468 C CA 0.916 60.100 59.018 0.276 0.000 1.725 468 C CB -1.324 26.606 27.740 0.317 0.000 2.028 468 C HN 0.635 nan 8.230 nan 0.000 0.477 469 I N 1.513 122.212 120.570 0.215 0.000 2.202 469 I HA -0.169 4.000 4.170 -0.002 0.000 0.242 469 I C 2.809 179.044 176.117 0.196 0.000 1.091 469 I CA 1.472 62.885 61.300 0.188 0.000 1.368 469 I CB -0.623 37.458 38.000 0.135 0.000 1.058 469 I HN 0.261 nan 8.210 nan 0.000 0.410 470 A N 0.746 123.666 122.820 0.166 0.000 1.892 470 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 470 A C 2.260 179.968 177.584 0.207 0.000 1.188 470 A CA 1.822 53.948 52.037 0.150 0.000 0.631 470 A CB -0.898 18.167 19.000 0.109 0.000 0.822 470 A HN 0.366 nan 8.150 nan 0.000 0.447 471 L N 0.646 122.013 121.223 0.240 0.000 2.027 471 L HA -0.130 4.209 4.340 -0.002 0.000 0.206 471 L C 2.920 180.174 176.870 0.641 0.000 1.074 471 L CA 2.756 57.792 54.840 0.327 0.000 0.745 471 L CB -0.661 41.426 42.059 0.047 0.000 0.898 471 L HN 0.546 nan 8.230 nan 0.000 0.433 472 S N -1.915 114.196 115.700 0.685 0.000 2.368 472 S HA -0.219 4.250 4.470 -0.002 0.000 0.225 472 S C 1.926 176.779 174.600 0.421 0.000 1.030 472 S CA 0.838 59.404 58.200 0.610 0.000 0.999 472 S CB -0.628 62.757 63.200 0.308 0.000 0.844 472 S HN 0.498 nan 8.310 nan 0.000 0.459 473 Q N 1.397 121.382 119.800 0.308 0.000 2.084 473 Q HA 0.017 4.356 4.340 -0.002 0.000 0.202 473 Q C 2.426 178.577 176.000 0.251 0.000 0.978 473 Q CA 1.322 57.263 55.803 0.229 0.000 0.844 473 Q CB -0.410 28.427 28.738 0.165 0.000 0.898 473 Q HN 0.652 nan 8.270 nan 0.000 0.426 474 R N -0.991 119.678 120.500 0.282 0.000 2.091 474 R HA -0.178 4.160 4.340 -0.002 0.000 0.238 474 R C 2.092 178.583 176.300 0.318 0.000 1.136 474 R CA 1.658 57.909 56.100 0.252 0.000 0.959 474 R CB -0.286 30.167 30.300 0.256 0.000 0.856 474 R HN 0.315 nan 8.270 nan 0.000 0.437 475 W N 0.421 121.919 121.300 0.330 0.000 2.409 475 W HA 0.010 4.668 4.660 -0.002 0.000 0.299 475 W C 1.926 178.570 176.519 0.208 0.000 1.203 475 W CA 0.517 57.978 57.345 0.193 0.000 1.298 475 W CB -0.143 29.393 29.460 0.126 0.000 1.127 475 W HN -0.014 nan 8.180 nan 0.000 0.528 476 I N 0.054 120.867 120.570 0.405 0.000 2.361 476 I HA -0.256 3.913 4.170 -0.002 0.000 0.251 476 I C 2.217 178.465 176.117 0.219 0.000 1.133 476 I CA 1.816 63.272 61.300 0.260 0.000 1.413 476 I CB -0.599 37.508 38.000 0.179 0.000 1.073 476 I HN 0.016 nan 8.210 nan 0.000 0.424 477 T N -1.938 112.743 114.554 0.213 0.000 3.054 477 T HA 0.456 4.805 4.350 -0.002 0.000 0.255 477 T C 0.761 175.560 174.700 0.164 0.000 1.035 477 T CA -0.124 62.070 62.100 0.157 0.000 0.941 477 T CB -0.129 68.806 68.868 0.113 0.000 1.026 477 T HN 0.160 nan 8.240 nan 0.000 0.533 478 A N 1.702 124.655 122.820 0.222 0.000 2.520 478 A HA 0.446 4.764 4.320 -0.002 0.000 0.235 478 A C 0.338 178.048 177.584 0.210 0.000 1.065 478 A CA 0.066 52.200 52.037 0.162 0.000 0.764 478 A CB 0.194 19.265 19.000 0.118 0.000 1.002 478 A HN 0.576 nan 8.150 nan 0.000 0.502 479 K N 0.154 120.604 120.400 0.082 0.000 2.313 479 K HA 0.280 4.598 4.320 -0.002 0.000 0.235 479 K C 0.581 177.196 176.600 0.025 0.000 1.035 479 K CA -0.990 55.351 56.287 0.090 0.000 0.868 479 K CB 0.997 33.523 32.500 0.043 0.000 1.232 479 K HN 0.686 nan 8.250 nan 0.000 0.459 480 E N 1.697 121.927 120.200 0.051 0.000 2.086 480 E HA -0.233 4.116 4.350 -0.002 0.000 0.200 480 E C 1.183 177.757 176.600 -0.043 0.000 1.012 480 E CA 1.942 58.352 56.400 0.016 0.000 0.812 480 E CB -0.137 29.578 29.700 0.025 0.000 0.743 480 E HN 0.692 nan 8.360 nan 0.000 0.453 481 D N 0.057 120.428 120.400 -0.048 0.000 2.384 481 D HA -0.155 4.484 4.640 -0.002 0.000 0.222 481 D C 0.794 177.010 176.300 -0.140 0.000 0.976 481 D CA 0.736 54.688 54.000 -0.080 0.000 0.915 481 D CB -0.207 40.554 40.800 -0.065 0.000 0.896 481 D HN 0.137 nan 8.370 nan 0.000 0.523 482 D N -0.028 120.266 120.400 -0.177 0.000 2.388 482 D HA 0.075 4.714 4.640 -0.002 0.000 0.208 482 D C 2.319 178.362 176.300 -0.428 0.000 1.035 482 D CA -0.090 53.707 54.000 -0.339 0.000 0.875 482 D CB 0.369 40.943 40.800 -0.377 0.000 0.984 482 D HN 0.273 nan 8.370 nan 0.000 0.508 483 L N 1.202 122.296 121.223 -0.214 0.000 2.043 483 L HA -0.230 4.109 4.340 -0.002 0.000 0.212 483 L C 2.258 179.084 176.870 -0.073 0.000 1.075 483 L CA 1.212 56.002 54.840 -0.084 0.000 0.752 483 L CB -0.599 41.415 42.059 -0.075 0.000 0.891 483 L HN 0.022 nan 8.230 nan 0.000 0.432 484 N N -0.244 118.382 118.700 -0.124 0.000 2.309 484 N HA -0.138 4.600 4.740 -0.002 0.000 0.182 484 N C 1.658 177.085 175.510 -0.138 0.000 1.018 484 N CA 1.368 54.358 53.050 -0.100 0.000 0.876 484 N CB 0.069 38.501 38.487 -0.092 0.000 0.972 484 N HN 0.174 nan 8.380 nan 0.000 0.434 485 S N -0.844 114.700 115.700 -0.260 0.000 2.496 485 S HA 0.142 4.611 4.470 -0.002 0.000 0.224 485 S C 0.124 174.539 174.600 -0.308 0.000 0.996 485 S CA -0.138 57.886 58.200 -0.295 0.000 0.927 485 S CB -0.237 62.746 63.200 -0.361 0.000 0.774 485 S HN 0.185 nan 8.310 nan 0.000 0.524 486 F N 3.047 122.865 119.950 -0.219 0.000 2.496 486 F HA 0.357 4.883 4.527 -0.002 0.000 0.344 486 F C 0.996 176.748 175.800 -0.080 0.000 1.155 486 F CA -0.028 57.860 58.000 -0.186 0.000 1.302 486 F CB 0.304 39.106 39.000 -0.330 0.000 1.159 486 F HN 0.087 nan 8.300 nan 0.000 0.595 487 N N -0.068 118.780 118.700 0.246 0.000 2.859 487 N HA 0.288 5.027 4.740 -0.002 0.000 0.250 487 N C 0.091 175.773 175.510 0.286 0.000 1.341 487 N CA 0.060 53.207 53.050 0.162 0.000 0.881 487 N CB 1.752 40.284 38.487 0.075 0.000 1.516 487 N HN 0.539 nan 8.380 nan 0.000 0.503 488 A N 0.545 123.480 122.820 0.192 0.000 2.076 488 A HA -0.147 4.171 4.320 -0.002 0.000 0.220 488 A C 1.777 179.420 177.584 0.098 0.000 1.160 488 A CA 2.605 54.755 52.037 0.188 0.000 0.653 488 A CB -1.087 17.963 19.000 0.084 0.000 0.801 488 A HN 0.832 nan 8.150 nan 0.000 0.455 489 T N -2.144 112.458 114.554 0.080 0.000 2.977 489 T HA -0.136 4.213 4.350 -0.002 0.000 0.271 489 T C 1.109 175.825 174.700 0.028 0.000 1.105 489 T CA 1.275 63.396 62.100 0.035 0.000 1.116 489 T CB -0.446 68.436 68.868 0.023 0.000 0.878 489 T HN 0.437 nan 8.240 nan 0.000 0.509 490 D N 1.699 122.151 120.400 0.085 0.000 2.221 490 D HA -0.012 4.627 4.640 -0.002 0.000 0.204 490 D C 1.734 177.966 176.300 -0.113 0.000 0.982 490 D CA 0.813 54.839 54.000 0.044 0.000 0.857 490 D CB -0.127 40.803 40.800 0.216 0.000 0.934 490 D HN 0.459 nan 8.370 nan 0.000 0.475 491 L N 0.060 121.182 121.223 -0.168 0.000 2.607 491 L HA 0.121 4.460 4.340 -0.002 0.000 0.228 491 L C 2.150 178.951 176.870 -0.115 0.000 1.123 491 L CA -0.121 54.588 54.840 -0.219 0.000 0.890 491 L CB -0.038 41.853 42.059 -0.280 0.000 1.103 491 L HN -0.104 nan 8.230 nan 0.000 0.468 492 K N 1.145 121.502 120.400 -0.072 0.000 2.032 492 K HA -0.223 4.096 4.320 -0.002 0.000 0.218 492 K C 0.508 177.080 176.600 -0.047 0.000 1.054 492 K CA 2.033 58.292 56.287 -0.046 0.000 0.941 492 K CB 0.108 32.590 32.500 -0.030 0.000 0.720 492 K HN 0.288 nan 8.250 nan 0.000 0.449 493 D N 0.414 120.786 120.400 -0.047 0.000 2.615 493 D HA 0.121 4.760 4.640 -0.002 0.000 0.236 493 D C -0.560 175.709 176.300 -0.051 0.000 1.233 493 D CA 0.109 54.083 54.000 -0.043 0.000 0.829 493 D CB 0.252 41.034 40.800 -0.031 0.000 1.024 493 D HN 0.161 nan 8.370 nan 0.000 0.490 494 L N 1.293 122.478 121.223 -0.063 0.000 2.296 494 L HA 0.242 4.581 4.340 -0.002 0.000 0.286 494 L C 1.069 177.901 176.870 -0.063 0.000 1.023 494 L CA -0.603 54.199 54.840 -0.063 0.000 0.812 494 L CB 1.693 43.705 42.059 -0.078 0.000 1.223 494 L HN -0.054 nan 8.230 nan 0.000 0.421 495 S N 0.489 116.150 115.700 -0.064 0.000 2.634 495 S HA 0.098 4.566 4.470 -0.002 0.000 0.261 495 S C 1.276 175.830 174.600 -0.077 0.000 1.271 495 S CA -0.125 58.034 58.200 -0.069 0.000 0.985 495 S CB 1.347 64.520 63.200 -0.045 0.000 0.968 495 S HN 0.733 nan 8.310 nan 0.000 0.568 496 S N 0.050 115.657 115.700 -0.156 0.000 2.399 496 S HA -0.219 4.250 4.470 -0.002 0.000 0.231 496 S C 1.479 175.965 174.600 -0.191 0.000 1.022 496 S CA 1.480 59.559 58.200 -0.203 0.000 0.983 496 S CB -1.241 61.791 63.200 -0.280 0.000 0.803 496 S HN 0.853 nan 8.310 nan 0.000 0.480 497 H N 1.457 120.548 119.070 0.035 0.000 2.352 497 H HA 0.005 4.560 4.556 -0.002 0.000 0.299 497 H C 2.556 178.034 175.328 0.250 0.000 1.097 497 H CA 1.989 58.136 56.048 0.165 0.000 1.311 497 H CB -0.201 29.672 29.762 0.185 0.000 1.377 497 H HN 0.510 nan 8.280 nan 0.000 0.504 498 Q N -0.356 119.564 119.800 0.201 0.000 2.137 498 Q HA -0.085 4.253 4.340 -0.002 0.000 0.198 498 Q C 1.887 178.022 176.000 0.224 0.000 0.960 498 Q CA 0.472 56.414 55.803 0.232 0.000 0.847 498 Q CB 0.092 28.864 28.738 0.056 0.000 0.915 498 Q HN 0.263 nan 8.270 nan 0.000 0.448 499 L N 1.380 122.670 121.223 0.112 0.000 2.012 499 L HA -0.216 4.122 4.340 -0.002 0.000 0.210 499 L C 2.032 178.963 176.870 0.102 0.000 1.073 499 L CA 1.816 56.712 54.840 0.094 0.000 0.748 499 L CB -0.974 41.069 42.059 -0.028 0.000 0.891 499 L HN 0.249 nan 8.230 nan 0.000 0.431 500 N N -0.348 118.388 118.700 0.061 0.000 2.069 500 N HA -0.255 4.484 4.740 -0.002 0.000 0.191 500 N C 1.880 177.433 175.510 0.072 0.000 1.031 500 N CA 1.623 54.695 53.050 0.037 0.000 0.852 500 N CB -0.067 38.467 38.487 0.079 0.000 1.018 500 N HN 0.330 nan 8.380 nan 0.000 0.423 501 E N -0.511 119.803 120.200 0.189 0.000 2.110 501 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 501 E C 1.789 178.468 176.600 0.131 0.000 0.988 501 E CA 0.920 57.410 56.400 0.151 0.000 0.804 501 E CB -0.690 29.161 29.700 0.252 0.000 0.745 501 E HN 0.487 nan 8.360 nan 0.000 0.458 502 F N 0.731 120.722 119.950 0.068 0.000 2.095 502 F HA -0.126 4.400 4.527 -0.002 0.000 0.298 502 F C 1.749 177.555 175.800 0.010 0.000 1.104 502 F CA 1.562 59.595 58.000 0.055 0.000 1.232 502 F CB -0.510 38.522 39.000 0.053 0.000 0.987 502 F HN 0.077 nan 8.300 nan 0.000 0.475 503 L N 0.137 121.086 121.223 -0.458 0.000 2.046 503 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 503 L C 2.864 179.533 176.870 -0.337 0.000 1.077 503 L CA 1.175 55.689 54.840 -0.542 0.000 0.747 503 L CB -1.172 40.681 42.059 -0.343 0.000 0.896 503 L HN 0.312 nan 8.230 nan 0.000 0.432 504 A N -0.508 122.197 122.820 -0.192 0.000 1.908 504 A HA -0.264 4.055 4.320 -0.002 0.000 0.218 504 A C 2.202 179.705 177.584 -0.136 0.000 1.181 504 A CA 1.641 53.596 52.037 -0.137 0.000 0.627 504 A CB -0.456 18.499 19.000 -0.075 0.000 0.818 504 A HN 0.483 nan 8.150 nan 0.000 0.445 505 Q N -1.065 118.660 119.800 -0.125 0.000 2.079 505 Q HA -0.117 4.222 4.340 -0.002 0.000 0.200 505 Q C 2.192 178.122 176.000 -0.117 0.000 0.974 505 Q CA 1.858 57.613 55.803 -0.080 0.000 0.840 505 Q CB -0.370 28.365 28.738 -0.006 0.000 0.898 505 Q HN 0.677 nan 8.270 nan 0.000 0.430 506 T N 1.552 115.961 114.554 -0.242 0.000 2.746 506 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 506 T C 1.741 176.340 174.700 -0.170 0.000 1.039 506 T CA 0.906 62.867 62.100 -0.232 0.000 1.142 506 T CB -0.250 68.342 68.868 -0.460 0.000 0.866 506 T HN 0.113 nan 8.240 nan 0.000 0.444 507 L N 1.393 122.496 121.223 -0.200 0.000 2.079 507 L HA -0.085 4.253 4.340 -0.002 0.000 0.210 507 L C 2.372 179.163 176.870 -0.132 0.000 1.081 507 L CA 1.705 56.439 54.840 -0.176 0.000 0.752 507 L CB -0.735 41.200 42.059 -0.207 0.000 0.896 507 L HN 0.263 nan 8.230 nan 0.000 0.433 508 Q N -0.787 118.949 119.800 -0.108 0.000 2.297 508 Q HA -0.122 4.216 4.340 -0.002 0.000 0.208 508 Q C 0.901 176.864 176.000 -0.061 0.000 0.981 508 Q CA 0.831 56.588 55.803 -0.077 0.000 0.876 508 Q CB 0.012 28.718 28.738 -0.054 0.000 0.921 508 Q HN 0.419 nan 8.270 nan 0.000 0.446 509 R N -0.324 120.141 120.500 -0.058 0.000 2.586 509 R HA 0.339 4.678 4.340 -0.002 0.000 0.336 509 R C -0.270 175.998 176.300 -0.053 0.000 1.060 509 R CA -0.089 55.988 56.100 -0.038 0.000 1.079 509 R CB 0.460 30.756 30.300 -0.006 0.000 1.317 509 R HN 0.023 nan 8.270 nan 0.000 0.568 510 A N 2.898 125.669 122.820 -0.082 0.000 2.386 510 A HA 0.441 4.760 4.320 -0.002 0.000 0.248 510 A C -1.833 175.698 177.584 -0.089 0.000 1.082 510 A CA -0.803 51.174 52.037 -0.099 0.000 0.789 510 A CB -0.111 18.809 19.000 -0.134 0.000 1.025 510 A HN 0.010 nan 8.150 nan 0.000 0.490 511 P HA 0.563 nan 4.420 nan 0.000 0.282 511 P C -1.074 176.165 177.300 -0.102 0.000 1.259 511 P CA -0.466 62.563 63.100 -0.118 0.000 0.826 511 P CB 0.779 32.400 31.700 -0.133 0.000 1.064 512 L N 2.455 123.611 121.223 -0.111 0.000 2.352 512 L HA 0.521 4.860 4.340 -0.002 0.000 0.269 512 L C -2.154 174.612 176.870 -0.174 0.000 1.034 512 L CA -2.131 52.646 54.840 -0.104 0.000 0.806 512 L CB 0.251 42.295 42.059 -0.025 0.000 1.244 512 L HN 0.278 nan 8.230 nan 0.000 0.447 513 P HA -0.004 nan 4.420 nan 0.000 0.266 513 P C 0.596 177.768 177.300 -0.215 0.000 1.195 513 P CA -0.230 62.682 63.100 -0.314 0.000 0.768 513 P CB 0.493 31.853 31.700 -0.567 0.000 0.838 514 L N 4.474 125.591 121.223 -0.177 0.000 2.013 514 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 514 L C 2.261 178.997 176.870 -0.223 0.000 1.073 514 L CA 2.740 57.452 54.840 -0.213 0.000 0.753 514 L CB -1.608 40.343 42.059 -0.180 0.000 0.890 514 L HN 0.543 nan 8.230 nan 0.000 0.432 515 G N -2.155 106.587 108.800 -0.097 0.000 2.442 515 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.219 515 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.219 515 G C 1.313 176.288 174.900 0.125 0.000 1.141 515 G CA 1.120 46.217 45.100 -0.004 0.000 0.763 515 G HN 0.565 nan 8.290 nan 0.000 0.554 516 H N 0.294 119.347 119.070 -0.028 0.000 2.357 516 H HA 0.053 4.608 4.556 -0.002 0.000 0.301 516 H C 2.652 177.974 175.328 -0.011 0.000 1.082 516 H CA 0.493 56.608 56.048 0.113 0.000 1.342 516 H CB -0.207 29.684 29.762 0.216 0.000 1.389 516 H HN 0.220 nan 8.280 nan 0.000 0.511 517 I N 1.000 121.556 120.570 -0.025 0.000 2.252 517 I HA -0.199 3.970 4.170 -0.002 0.000 0.245 517 I C 2.031 177.976 176.117 -0.287 0.000 1.102 517 I CA 1.122 62.329 61.300 -0.154 0.000 1.385 517 I CB -0.788 37.084 38.000 -0.213 0.000 1.064 517 I HN 0.217 nan 8.210 nan 0.000 0.414 518 K N 0.306 120.373 120.400 -0.555 0.000 2.032 518 K HA -0.226 4.093 4.320 -0.002 0.000 0.209 518 K C 2.233 178.720 176.600 -0.189 0.000 1.048 518 K CA 1.348 57.252 56.287 -0.639 0.000 0.927 518 K CB -0.204 31.948 32.500 -0.580 0.000 0.712 518 K HN 0.023 nan 8.250 nan 0.000 0.441 519 R N 1.564 122.017 120.500 -0.079 0.000 2.105 519 R HA -0.069 4.269 4.340 -0.002 0.000 0.239 519 R C 2.077 178.353 176.300 -0.041 0.000 1.135 519 R CA 1.494 57.603 56.100 0.016 0.000 0.967 519 R CB -0.434 29.948 30.300 0.137 0.000 0.861 519 R HN 0.222 nan 8.270 nan 0.000 0.442 520 M N -0.148 119.350 119.600 -0.170 0.000 2.117 520 M HA -0.217 4.262 4.480 -0.002 0.000 0.262 520 M C 2.000 178.060 176.300 -0.400 0.000 1.065 520 M CA 2.158 57.134 55.300 -0.540 0.000 1.114 520 M CB -0.119 32.039 32.600 -0.737 0.000 1.361 520 M HN 0.222 nan 8.290 nan 0.000 0.408 521 Q N 0.687 120.479 119.800 -0.014 0.000 2.119 521 Q HA -0.214 4.125 4.340 -0.002 0.000 0.201 521 Q C 1.666 177.637 176.000 -0.048 0.000 0.972 521 Q CA 2.285 58.135 55.803 0.078 0.000 0.847 521 Q CB -0.379 28.737 28.738 0.630 0.000 0.903 521 Q HN 0.693 nan 8.270 nan 0.000 0.433 522 E N -0.764 119.417 120.200 -0.032 0.000 2.077 522 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 522 E C 1.724 178.261 176.600 -0.106 0.000 0.989 522 E CA 1.841 58.220 56.400 -0.035 0.000 0.800 522 E CB 0.043 29.733 29.700 -0.016 0.000 0.746 522 E HN 0.395 nan 8.360 nan 0.000 0.452 523 V N -1.787 117.990 119.914 -0.228 0.000 2.878 523 V HA -0.032 4.086 4.120 -0.002 0.000 0.250 523 V C 1.354 177.305 176.094 -0.238 0.000 1.075 523 V CA 0.854 62.999 62.300 -0.259 0.000 1.096 523 V CB -0.479 31.171 31.823 -0.288 0.000 0.724 523 V HN 0.211 nan 8.190 nan 0.000 0.467 524 Y N 0.270 120.334 120.300 -0.393 0.000 2.445 524 Y HA 0.399 4.948 4.550 -0.002 0.000 0.247 524 Y C 1.219 176.746 175.900 -0.621 0.000 1.129 524 Y CA -0.931 56.776 58.100 -0.655 0.000 1.251 524 Y CB -1.081 36.548 38.460 -1.386 0.000 1.176 524 Y HN 0.441 nan 8.280 nan 0.000 0.522 525 N N 0.604 119.116 118.700 -0.313 0.000 2.688 525 N HA -0.246 4.492 4.740 -0.002 0.000 0.258 525 N C -0.118 175.291 175.510 -0.169 0.000 1.016 525 N CA -0.131 52.818 53.050 -0.168 0.000 0.747 525 N CB -0.858 37.589 38.487 -0.067 0.000 0.895 525 N HN 0.096 nan 8.380 nan 0.000 0.543 526 F N 0.280 119.973 119.950 -0.428 0.000 2.407 526 F HA -0.010 4.515 4.527 -0.002 0.000 0.299 526 F C 2.147 177.687 175.800 -0.435 0.000 1.097 526 F CA 0.761 58.331 58.000 -0.716 0.000 1.422 526 F CB -0.550 37.376 39.000 -1.790 0.000 1.067 526 F HN 0.365 nan 8.300 nan 0.000 0.539 527 N N -0.069 118.690 118.700 0.098 0.000 2.205 527 N HA -0.164 4.575 4.740 -0.002 0.000 0.186 527 N C 1.885 177.469 175.510 0.123 0.000 1.015 527 N CA 0.855 54.069 53.050 0.272 0.000 0.862 527 N CB -0.157 38.471 38.487 0.236 0.000 0.986 527 N HN 0.215 nan 8.380 nan 0.000 0.429 528 A N 0.657 123.516 122.820 0.065 0.000 2.167 528 A HA 0.085 4.404 4.320 -0.002 0.000 0.214 528 A C 0.882 178.482 177.584 0.027 0.000 1.151 528 A CA 0.170 52.230 52.037 0.038 0.000 0.735 528 A CB -0.135 18.878 19.000 0.021 0.000 0.802 528 A HN 0.159 nan 8.150 nan 0.000 0.467 529 I N 1.190 121.776 120.570 0.027 0.000 2.471 529 I HA 0.011 4.180 4.170 -0.002 0.000 0.286 529 I C 0.574 176.690 176.117 -0.003 0.000 1.079 529 I CA -0.312 60.990 61.300 0.004 0.000 1.398 529 I CB 0.691 38.680 38.000 -0.018 0.000 1.403 529 I HN 0.213 nan 8.210 nan 0.000 0.530 530 N N 4.087 122.780 118.700 -0.011 0.000 2.325 530 N HA -0.040 4.699 4.740 -0.002 0.000 0.182 530 N C 0.520 176.017 175.510 -0.021 0.000 1.088 530 N CA 0.146 53.189 53.050 -0.012 0.000 0.879 530 N CB 0.028 38.511 38.487 -0.006 0.000 0.983 530 N HN 0.575 nan 8.380 nan 0.000 0.471 531 N N 1.930 120.612 118.700 -0.030 0.000 2.411 531 N HA -0.071 4.668 4.740 -0.002 0.000 0.265 531 N C 1.181 176.659 175.510 -0.053 0.000 1.266 531 N CA 0.261 53.294 53.050 -0.030 0.000 0.889 531 N CB 0.847 39.305 38.487 -0.048 0.000 1.069 531 N HN 0.109 nan 8.380 nan 0.000 0.476 532 S N 3.629 119.301 115.700 -0.047 0.000 2.382 532 S HA -0.122 4.346 4.470 -0.002 0.000 0.228 532 S C 1.288 175.691 174.600 -0.329 0.000 1.027 532 S CA 0.672 58.751 58.200 -0.201 0.000 0.991 532 S CB -0.084 63.043 63.200 -0.123 0.000 0.823 532 S HN 0.632 nan 8.310 nan 0.000 0.469 533 E N 1.555 121.719 120.200 -0.061 0.000 2.051 533 E HA -0.036 4.313 4.350 -0.002 0.000 0.192 533 E C 2.174 178.789 176.600 0.025 0.000 0.991 533 E CA 1.237 57.676 56.400 0.065 0.000 0.799 533 E CB -0.453 29.340 29.700 0.156 0.000 0.748 533 E HN 0.615 nan 8.360 nan 0.000 0.449 534 I N 0.643 121.187 120.570 -0.044 0.000 2.179 534 I HA -0.262 3.906 4.170 -0.002 0.000 0.242 534 I C 2.856 178.920 176.117 -0.089 0.000 1.088 534 I CA 1.121 62.355 61.300 -0.110 0.000 1.357 534 I CB -0.289 37.608 38.000 -0.171 0.000 1.051 534 I HN 0.012 nan 8.210 nan 0.000 0.409 535 R N 0.621 121.084 120.500 -0.062 0.000 2.081 535 R HA -0.231 4.107 4.340 -0.002 0.000 0.235 535 R C 2.450 178.747 176.300 -0.006 0.000 1.131 535 R CA 1.684 57.798 56.100 0.023 0.000 0.960 535 R CB -0.398 29.895 30.300 -0.011 0.000 0.856 535 R HN 0.251 nan 8.270 nan 0.000 0.436 536 F N 1.589 121.357 119.950 -0.303 0.000 2.043 536 F HA -0.210 4.316 4.527 -0.002 0.000 0.297 536 F C 2.033 177.738 175.800 -0.159 0.000 1.121 536 F CA 1.853 59.656 58.000 -0.329 0.000 1.199 536 F CB -0.401 38.253 39.000 -0.577 0.000 0.968 536 F HN -0.078 nan 8.300 nan 0.000 0.478 537 R N -0.438 119.833 120.500 -0.380 0.000 2.096 537 R HA -0.225 4.114 4.340 -0.002 0.000 0.235 537 R C 2.428 178.570 176.300 -0.263 0.000 1.127 537 R CA 1.684 57.499 56.100 -0.475 0.000 0.968 537 R CB -1.179 28.957 30.300 -0.273 0.000 0.861 537 R HN 0.682 nan 8.270 nan 0.000 0.440 538 W N 1.699 122.798 121.300 -0.336 0.000 2.355 538 W HA -0.178 4.480 4.660 -0.002 0.000 0.309 538 W C 1.319 177.726 176.519 -0.187 0.000 1.206 538 W CA 1.094 58.289 57.345 -0.249 0.000 1.284 538 W CB -0.140 29.195 29.460 -0.209 0.000 1.145 538 W HN 0.055 nan 8.180 nan 0.000 0.502 539 L N 0.749 121.778 121.223 -0.325 0.000 2.131 539 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 539 L C 2.828 179.445 176.870 -0.420 0.000 1.092 539 L CA 1.271 55.826 54.840 -0.474 0.000 0.759 539 L CB -0.852 41.041 42.059 -0.278 0.000 0.903 539 L HN -0.017 nan 8.230 nan 0.000 0.435 540 R N -0.228 120.024 120.500 -0.413 0.000 2.081 540 R HA -0.181 4.158 4.340 -0.002 0.000 0.235 540 R C 2.237 178.335 176.300 -0.336 0.000 1.131 540 R CA 1.211 57.083 56.100 -0.380 0.000 0.960 540 R CB -0.508 29.495 30.300 -0.495 0.000 0.856 540 R HN 0.185 nan 8.270 nan 0.000 0.436 541 L N 0.751 121.769 121.223 -0.343 0.000 2.042 541 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 541 L C 2.148 178.826 176.870 -0.320 0.000 1.076 541 L CA 1.666 56.333 54.840 -0.288 0.000 0.749 541 L CB -0.573 41.359 42.059 -0.211 0.000 0.893 541 L HN 0.186 nan 8.230 nan 0.000 0.432 542 C N -0.516 118.512 119.300 -0.453 0.000 2.436 542 C HA -0.156 4.303 4.460 -0.002 0.000 0.277 542 C C 2.710 177.533 174.990 -0.279 0.000 1.241 542 C CA 0.701 59.492 59.018 -0.378 0.000 1.721 542 C CB -0.883 26.503 27.740 -0.589 0.000 2.043 542 C HN 0.561 nan 8.230 nan 0.000 0.472 543 I N 0.672 121.052 120.570 -0.318 0.000 2.179 543 I HA -0.195 3.974 4.170 -0.002 0.000 0.242 543 I C 2.532 178.374 176.117 -0.457 0.000 1.088 543 I CA 1.702 62.801 61.300 -0.336 0.000 1.357 543 I CB -1.630 36.251 38.000 -0.198 0.000 1.051 543 I HN 0.524 nan 8.210 nan 0.000 0.409 544 Q N 0.052 119.657 119.800 -0.324 0.000 2.291 544 Q HA -0.092 4.247 4.340 -0.002 0.000 0.205 544 Q C 1.929 177.749 176.000 -0.301 0.000 0.970 544 Q CA 1.227 56.860 55.803 -0.284 0.000 0.876 544 Q CB -0.064 28.549 28.738 -0.208 0.000 0.935 544 Q HN 0.353 nan 8.270 nan 0.000 0.455 545 S N 0.280 115.800 115.700 -0.301 0.000 2.631 545 S HA 0.037 4.506 4.470 -0.002 0.000 0.217 545 S C -0.116 174.308 174.600 -0.294 0.000 0.958 545 S CA -0.009 58.039 58.200 -0.253 0.000 0.920 545 S CB 0.309 63.388 63.200 -0.201 0.000 0.776 545 S HN 0.224 nan 8.310 nan 0.000 0.517 546 K N -0.326 119.757 120.400 -0.528 0.000 3.192 546 K HA -0.154 4.165 4.320 -0.002 0.000 0.278 546 K C -0.795 175.675 176.600 -0.217 0.000 1.164 546 K CA 0.496 56.328 56.287 -0.758 0.000 0.816 546 K CB -2.077 30.224 32.500 -0.332 0.000 1.256 546 K HN 0.539 nan 8.250 nan 0.000 0.497 547 W N 3.290 124.388 121.300 -0.337 0.000 2.416 547 W HA 0.187 4.846 4.660 -0.002 0.000 0.318 547 W C 1.152 177.710 176.519 0.065 0.000 1.150 547 W CA -0.865 56.415 57.345 -0.108 0.000 1.392 547 W CB -0.009 29.352 29.460 -0.166 0.000 1.311 547 W HN 0.158 nan 8.180 nan 0.000 0.436 548 E N 2.170 122.659 120.200 0.482 0.000 2.160 548 E HA -0.241 4.108 4.350 -0.002 0.000 0.195 548 E C 1.187 177.777 176.600 -0.017 0.000 0.991 548 E CA 1.491 58.070 56.400 0.299 0.000 0.810 548 E CB 0.223 30.048 29.700 0.208 0.000 0.742 548 E HN 0.480 nan 8.360 nan 0.000 0.466 549 D N 0.538 120.765 120.400 -0.289 0.000 2.263 549 D HA -0.110 4.528 4.640 -0.002 0.000 0.208 549 D C 1.697 177.666 176.300 -0.551 0.000 0.971 549 D CA 0.860 54.572 54.000 -0.480 0.000 0.867 549 D CB 0.058 40.441 40.800 -0.696 0.000 0.929 549 D HN 0.152 nan 8.370 nan 0.000 0.492 550 A N 0.552 123.001 122.820 -0.619 0.000 2.167 550 A HA -0.000 4.318 4.320 -0.002 0.000 0.214 550 A C 2.212 179.650 177.584 -0.242 0.000 1.151 550 A CA 0.016 51.772 52.037 -0.469 0.000 0.735 550 A CB -0.373 18.339 19.000 -0.479 0.000 0.802 550 A HN 0.124 nan 8.150 nan 0.000 0.467 551 I N 0.769 121.260 120.570 -0.132 0.000 2.118 551 I HA -0.213 3.956 4.170 -0.002 0.000 0.241 551 I C -0.371 175.681 176.117 -0.109 0.000 1.070 551 I CA 1.784 63.042 61.300 -0.069 0.000 1.327 551 I CB -1.015 36.965 38.000 -0.033 0.000 1.034 551 I HN 0.249 nan 8.210 nan 0.000 0.405 552 P HA -0.119 nan 4.420 nan 0.000 0.217 552 P C 1.947 179.177 177.300 -0.116 0.000 1.151 552 P CA 1.492 64.529 63.100 -0.104 0.000 0.828 552 P CB -0.083 31.563 31.700 -0.090 0.000 0.788 553 L N -0.563 120.575 121.223 -0.141 0.000 2.046 553 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 553 L C 2.714 179.503 176.870 -0.136 0.000 1.077 553 L CA 1.760 56.522 54.840 -0.130 0.000 0.747 553 L CB -1.476 40.492 42.059 -0.151 0.000 0.896 553 L HN -0.059 nan 8.230 nan 0.000 0.432 554 A N 0.324 123.047 122.820 -0.161 0.000 1.898 554 A HA -0.123 4.195 4.320 -0.002 0.000 0.216 554 A C 2.284 179.741 177.584 -0.212 0.000 1.181 554 A CA 1.265 53.199 52.037 -0.172 0.000 0.620 554 A CB -0.676 18.223 19.000 -0.169 0.000 0.819 554 A HN 0.336 nan 8.150 nan 0.000 0.442 555 L N -0.600 120.499 121.223 -0.206 0.000 2.083 555 L HA -0.206 4.132 4.340 -0.002 0.000 0.209 555 L C 2.628 179.364 176.870 -0.222 0.000 1.083 555 L CA 1.921 56.608 54.840 -0.256 0.000 0.752 555 L CB -0.360 41.597 42.059 -0.170 0.000 0.899 555 L HN 0.462 nan 8.230 nan 0.000 0.433 556 K N 0.316 120.629 120.400 -0.145 0.000 2.025 556 K HA -0.228 4.091 4.320 -0.002 0.000 0.207 556 K C 2.262 178.806 176.600 -0.093 0.000 1.049 556 K CA 1.630 57.858 56.287 -0.098 0.000 0.933 556 K CB -0.100 32.360 32.500 -0.066 0.000 0.714 556 K HN 0.141 nan 8.250 nan 0.000 0.438 557 M N 0.272 119.813 119.600 -0.098 0.000 2.159 557 M HA -0.136 4.342 4.480 -0.002 0.000 0.263 557 M C 1.933 178.192 176.300 -0.068 0.000 1.063 557 M CA 1.767 57.026 55.300 -0.069 0.000 1.110 557 M CB -0.070 32.487 32.600 -0.070 0.000 1.374 557 M HN 0.248 nan 8.290 nan 0.000 0.411 558 A N -0.325 122.400 122.820 -0.157 0.000 1.933 558 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 558 A C 2.138 179.663 177.584 -0.098 0.000 1.175 558 A CA 2.153 54.068 52.037 -0.203 0.000 0.628 558 A CB -1.102 17.526 19.000 -0.620 0.000 0.814 558 A HN 0.702 nan 8.150 nan 0.000 0.444 559 T N -3.698 110.770 114.554 -0.142 0.000 3.015 559 T HA 0.152 4.501 4.350 -0.002 0.000 0.250 559 T C 1.372 176.071 174.700 -0.001 0.000 1.057 559 T CA 0.786 62.824 62.100 -0.105 0.000 1.066 559 T CB -0.057 68.573 68.868 -0.396 0.000 0.959 559 T HN 0.515 nan 8.240 nan 0.000 0.488 560 E N 1.145 121.344 120.200 -0.001 0.000 2.427 560 E HA 0.037 4.385 4.350 -0.002 0.000 0.196 560 E C 0.455 177.090 176.600 0.058 0.000 1.028 560 E CA 0.418 56.842 56.400 0.039 0.000 0.864 560 E CB 0.122 29.835 29.700 0.022 0.000 0.813 560 E HN 0.763 nan 8.360 nan 0.000 0.514 561 Q N -2.137 117.701 119.800 0.063 0.000 2.501 561 Q HA 0.550 4.889 4.340 -0.002 0.000 0.288 561 Q C 0.084 176.135 176.000 0.085 0.000 1.051 561 Q CA -0.853 55.000 55.803 0.083 0.000 0.788 561 Q CB 1.236 30.036 28.738 0.104 0.000 1.469 561 Q HN -0.050 nan 8.270 nan 0.000 0.416 562 G N -0.070 108.768 108.800 0.064 0.000 4.299 562 G HA2 0.115 4.074 3.960 -0.002 0.000 0.290 562 G HA3 0.115 4.074 3.960 -0.002 0.000 0.290 562 G C -0.591 174.251 174.900 -0.095 0.000 1.019 562 G CA -0.589 44.530 45.100 0.031 0.000 0.790 562 G HN 0.447 nan 8.290 nan 0.000 0.452 563 R N 1.087 121.512 120.500 -0.126 0.000 2.446 563 R HA 0.159 4.498 4.340 -0.002 0.000 0.325 563 R C 1.609 177.680 176.300 -0.382 0.000 0.997 563 R CA -0.239 55.662 56.100 -0.331 0.000 1.010 563 R CB 0.132 30.205 30.300 -0.378 0.000 0.946 563 R HN 0.215 nan 8.270 nan 0.000 0.422 564 M N 3.568 122.898 119.600 -0.450 0.000 2.143 564 M HA -0.292 4.186 4.480 -0.002 0.000 0.258 564 M C 2.076 178.193 176.300 -0.305 0.000 1.071 564 M CA 1.934 57.030 55.300 -0.339 0.000 1.088 564 M CB -0.337 32.025 32.600 -0.396 0.000 1.360 564 M HN 0.616 nan 8.290 nan 0.000 0.404 565 K N 0.367 120.482 120.400 -0.474 0.000 2.113 565 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 565 K C 1.397 177.627 176.600 -0.617 0.000 1.047 565 K CA 1.637 57.596 56.287 -0.546 0.000 0.928 565 K CB 0.045 32.091 32.500 -0.757 0.000 0.716 565 K HN 0.206 nan 8.250 nan 0.000 0.446 566 F N 0.025 119.643 119.950 -0.553 0.000 2.383 566 F HA 0.106 4.631 4.527 -0.002 0.000 0.287 566 F C 2.482 178.176 175.800 -0.176 0.000 1.069 566 F CA 0.555 58.142 58.000 -0.688 0.000 1.402 566 F CB -0.966 37.736 39.000 -0.496 0.000 1.116 566 F HN -0.089 nan 8.300 nan 0.000 0.549 567 T N 0.798 115.399 114.554 0.078 0.000 2.684 567 T HA -0.179 4.170 4.350 -0.002 0.000 0.267 567 T C 2.168 177.006 174.700 0.230 0.000 1.036 567 T CA 1.612 63.800 62.100 0.148 0.000 1.148 567 T CB -0.224 68.732 68.868 0.148 0.000 0.863 567 T HN 0.128 nan 8.240 nan 0.000 0.436 568 R N 0.667 121.239 120.500 0.120 0.000 2.070 568 R HA -0.061 4.278 4.340 -0.002 0.000 0.233 568 R C -0.525 175.866 176.300 0.151 0.000 1.137 568 R CA 1.537 57.707 56.100 0.117 0.000 0.945 568 R CB -1.304 29.007 30.300 0.018 0.000 0.845 568 R HN 0.370 nan 8.270 nan 0.000 0.430 569 P HA -0.073 nan 4.420 nan 0.000 0.222 569 P C 1.173 178.572 177.300 0.165 0.000 1.153 569 P CA 1.044 64.250 63.100 0.176 0.000 0.798 569 P CB 0.021 31.896 31.700 0.293 0.000 0.796 570 L N -2.303 119.040 121.223 0.201 0.000 2.027 570 L HA -0.137 4.202 4.340 -0.002 0.000 0.206 570 L C 2.370 179.227 176.870 -0.021 0.000 1.074 570 L CA 1.458 56.330 54.840 0.054 0.000 0.745 570 L CB -0.867 41.194 42.059 0.003 0.000 0.898 570 L HN -0.110 nan 8.230 nan 0.000 0.433 571 F N 0.481 120.441 119.950 0.016 0.000 2.134 571 F HA -0.235 4.291 4.527 -0.002 0.000 0.299 571 F C 2.589 178.372 175.800 -0.029 0.000 1.097 571 F CA 1.535 59.522 58.000 -0.022 0.000 1.264 571 F CB -0.290 38.677 39.000 -0.054 0.000 1.001 571 F HN -0.086 nan 8.300 nan 0.000 0.479 572 K N -0.086 120.425 120.400 0.185 0.000 2.057 572 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 572 K C 1.700 178.344 176.600 0.073 0.000 1.049 572 K CA 1.603 57.947 56.287 0.096 0.000 0.931 572 K CB -0.177 32.355 32.500 0.054 0.000 0.714 572 K HN 0.110 nan 8.250 nan 0.000 0.440 573 D N 0.692 121.122 120.400 0.049 0.000 2.117 573 D HA -0.126 4.513 4.640 -0.002 0.000 0.198 573 D C 1.806 178.148 176.300 0.071 0.000 0.982 573 D CA 0.938 54.951 54.000 0.021 0.000 0.828 573 D CB -0.083 40.692 40.800 -0.042 0.000 0.967 573 D HN 0.122 nan 8.370 nan 0.000 0.464 574 L N 0.430 121.693 121.223 0.066 0.000 2.141 574 L HA -0.096 4.242 4.340 -0.002 0.000 0.209 574 L C 2.351 179.301 176.870 0.133 0.000 1.094 574 L CA 1.005 55.905 54.840 0.100 0.000 0.763 574 L CB -0.278 41.787 42.059 0.009 0.000 0.908 574 L HN -0.024 nan 8.230 nan 0.000 0.437 575 A N -0.344 122.546 122.820 0.118 0.000 2.016 575 A HA 0.048 4.367 4.320 -0.002 0.000 0.217 575 A C 2.379 180.119 177.584 0.260 0.000 1.162 575 A CA 1.234 53.349 52.037 0.130 0.000 0.662 575 A CB -0.420 18.621 19.000 0.068 0.000 0.812 575 A HN 0.352 nan 8.150 nan 0.000 0.450 576 A N -1.565 121.365 122.820 0.183 0.000 2.169 576 A HA 0.306 4.625 4.320 -0.002 0.000 0.212 576 A C 0.543 178.257 177.584 0.217 0.000 1.153 576 A CA 0.025 52.158 52.037 0.160 0.000 0.756 576 A CB -0.276 18.776 19.000 0.086 0.000 0.813 576 A HN 0.421 nan 8.150 nan 0.000 0.471 577 F N 2.574 122.553 119.950 0.049 0.000 2.390 577 F HA 0.267 4.793 4.527 -0.002 0.000 0.361 577 F C 1.105 176.941 175.800 0.060 0.000 1.124 577 F CA -1.928 56.089 58.000 0.029 0.000 1.149 577 F CB 0.540 39.543 39.000 0.004 0.000 1.160 577 F HN 0.362 nan 8.300 nan 0.000 0.501 578 D N 4.641 125.146 120.400 0.174 0.000 2.149 578 D HA -0.272 4.366 4.640 -0.002 0.000 0.194 578 D C 1.303 177.476 176.300 -0.212 0.000 1.001 578 D CA 1.631 55.617 54.000 -0.023 0.000 0.849 578 D CB -0.106 40.695 40.800 0.001 0.000 0.939 578 D HN 0.454 nan 8.370 nan 0.000 0.449 579 K N 0.209 120.230 120.400 -0.631 0.000 2.097 579 K HA -0.041 4.278 4.320 -0.002 0.000 0.206 579 K C 2.186 178.468 176.600 -0.531 0.000 1.049 579 K CA 1.472 57.321 56.287 -0.730 0.000 0.933 579 K CB -0.275 31.550 32.500 -1.126 0.000 0.717 579 K HN 0.451 nan 8.250 nan 0.000 0.442 580 S N -0.366 115.033 115.700 -0.500 0.000 2.539 580 S HA 0.022 4.490 4.470 -0.002 0.000 0.221 580 S C 1.574 176.153 174.600 -0.036 0.000 0.987 580 S CA -0.398 57.690 58.200 -0.187 0.000 0.929 580 S CB -0.198 62.950 63.200 -0.087 0.000 0.832 580 S HN 0.279 nan 8.310 nan 0.000 0.492 581 H N 2.895 121.916 119.070 -0.082 0.000 2.265 581 H HA -0.168 4.387 4.556 -0.002 0.000 0.293 581 H C 0.993 176.328 175.328 0.011 0.000 1.089 581 H CA 2.490 58.533 56.048 -0.009 0.000 1.244 581 H CB -0.451 29.305 29.762 -0.011 0.000 1.355 581 H HN 0.306 nan 8.280 nan 0.000 0.485 582 D N 0.281 120.766 120.400 0.141 0.000 2.123 582 D HA -0.159 4.480 4.640 -0.002 0.000 0.196 582 D C 2.379 178.673 176.300 -0.010 0.000 0.992 582 D CA 1.093 55.140 54.000 0.078 0.000 0.833 582 D CB -0.479 40.385 40.800 0.107 0.000 0.954 582 D HN 0.540 nan 8.370 nan 0.000 0.455 583 Q N -0.011 119.784 119.800 -0.008 0.000 2.167 583 Q HA -0.077 4.261 4.340 -0.002 0.000 0.202 583 Q C 1.964 177.980 176.000 0.027 0.000 0.970 583 Q CA 1.221 57.026 55.803 0.004 0.000 0.855 583 Q CB 0.021 28.751 28.738 -0.014 0.000 0.911 583 Q HN 0.212 nan 8.270 nan 0.000 0.438 584 A N -0.176 122.644 122.820 0.001 0.000 1.877 584 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 584 A C 2.177 179.864 177.584 0.172 0.000 1.186 584 A CA 1.502 53.600 52.037 0.102 0.000 0.620 584 A CB -0.758 18.280 19.000 0.063 0.000 0.822 584 A HN 0.293 nan 8.150 nan 0.000 0.443 585 V N 0.261 120.163 119.914 -0.019 0.000 2.295 585 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 585 V C 2.699 178.860 176.094 0.113 0.000 1.049 585 V CA 2.322 64.623 62.300 0.001 0.000 1.024 585 V CB -0.802 30.948 31.823 -0.122 0.000 0.648 585 V HN 0.705 nan 8.190 nan 0.000 0.447 586 R N -0.137 120.411 120.500 0.081 0.000 2.081 586 R HA -0.167 4.171 4.340 -0.002 0.000 0.235 586 R C 2.277 178.660 176.300 0.138 0.000 1.131 586 R CA 2.117 58.271 56.100 0.089 0.000 0.960 586 R CB -0.524 29.812 30.300 0.060 0.000 0.856 586 R HN 0.533 nan 8.270 nan 0.000 0.436 587 T N 0.437 115.107 114.554 0.193 0.000 2.746 587 T HA -0.211 4.138 4.350 -0.002 0.000 0.267 587 T C 1.376 176.287 174.700 0.353 0.000 1.039 587 T CA 1.619 63.886 62.100 0.278 0.000 1.142 587 T CB -0.531 68.483 68.868 0.244 0.000 0.866 587 T HN 0.415 nan 8.240 nan 0.000 0.444 588 Y N 2.221 122.625 120.300 0.174 0.000 2.097 588 Y HA -0.196 4.353 4.550 -0.002 0.000 0.282 588 Y C 2.596 178.514 175.900 0.029 0.000 1.152 588 Y CA 1.386 59.470 58.100 -0.027 0.000 1.136 588 Y CB -0.586 37.680 38.460 -0.323 0.000 0.975 588 Y HN 0.046 nan 8.280 nan 0.000 0.498 589 Q N 0.639 120.356 119.800 -0.138 0.000 2.112 589 Q HA -0.249 4.089 4.340 -0.002 0.000 0.206 589 Q C 2.094 177.981 176.000 -0.188 0.000 0.987 589 Q CA 2.296 57.961 55.803 -0.229 0.000 0.858 589 Q CB -0.410 28.314 28.738 -0.023 0.000 0.905 589 Q HN 0.719 nan 8.270 nan 0.000 0.420 590 E N -0.966 119.205 120.200 -0.048 0.000 2.208 590 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 590 E C 1.475 177.997 176.600 -0.130 0.000 0.988 590 E CA 0.674 57.044 56.400 -0.050 0.000 0.828 590 E CB 0.006 29.718 29.700 0.019 0.000 0.763 590 E HN 0.470 nan 8.360 nan 0.000 0.478 591 H N 0.086 119.086 119.070 -0.116 0.000 2.595 591 H HA 0.048 4.603 4.556 -0.002 0.000 0.265 591 H C 1.753 176.984 175.328 -0.162 0.000 0.953 591 H CA 0.740 56.741 56.048 -0.078 0.000 1.197 591 H CB 0.314 30.096 29.762 0.033 0.000 1.438 591 H HN 0.073 nan 8.280 nan 0.000 0.531 592 K N 0.533 120.769 120.400 -0.273 0.000 2.089 592 K HA -0.180 4.139 4.320 -0.002 0.000 0.210 592 K C 2.176 178.691 176.600 -0.143 0.000 1.048 592 K CA 1.689 57.775 56.287 -0.335 0.000 0.926 592 K CB -0.398 31.659 32.500 -0.739 0.000 0.714 592 K HN 0.167 nan 8.250 nan 0.000 0.448 593 A N 1.487 124.232 122.820 -0.125 0.000 2.024 593 A HA -0.143 4.176 4.320 -0.002 0.000 0.220 593 A C 2.182 179.745 177.584 -0.034 0.000 1.164 593 A CA 1.872 53.865 52.037 -0.073 0.000 0.643 593 A CB -0.600 18.355 19.000 -0.074 0.000 0.806 593 A HN 0.628 nan 8.150 nan 0.000 0.451 594 S N -1.771 113.915 115.700 -0.023 0.000 2.556 594 S HA 0.399 4.868 4.470 -0.002 0.000 0.216 594 S C 0.640 175.280 174.600 0.068 0.000 0.970 594 S CA -0.342 57.870 58.200 0.020 0.000 0.912 594 S CB -0.334 62.870 63.200 0.006 0.000 0.790 594 S HN 0.438 nan 8.310 nan 0.000 0.504 595 M N 1.391 121.029 119.600 0.064 0.000 2.371 595 M HA 0.335 4.814 4.480 -0.002 0.000 0.301 595 M C 0.360 176.721 176.300 0.102 0.000 1.173 595 M CA -0.679 54.689 55.300 0.113 0.000 1.020 595 M CB 0.554 33.224 32.600 0.116 0.000 1.490 595 M HN 0.356 nan 8.290 nan 0.000 0.485 596 H N 2.244 121.353 119.070 0.064 0.000 2.871 596 H HA 0.051 4.606 4.556 -0.002 0.000 0.355 596 H C -1.823 173.505 175.328 0.001 0.000 1.092 596 H CA -0.558 55.512 56.048 0.036 0.000 1.420 596 H CB 0.768 30.573 29.762 0.071 0.000 1.400 596 H HN 0.239 nan 8.280 nan 0.000 0.604 597 P HA -0.180 nan 4.420 nan 0.000 0.217 597 P C 1.279 178.584 177.300 0.008 0.000 1.150 597 P CA 1.029 64.024 63.100 -0.176 0.000 0.832 597 P CB 0.244 31.790 31.700 -0.256 0.000 0.787 598 V N 0.158 120.177 119.914 0.176 0.000 2.407 598 V HA -0.149 3.970 4.120 -0.002 0.000 0.245 598 V C 2.598 178.740 176.094 0.081 0.000 1.041 598 V CA 2.386 64.749 62.300 0.105 0.000 1.040 598 V CB -1.921 29.928 31.823 0.043 0.000 0.671 598 V HN 0.145 nan 8.190 nan 0.000 0.455 599 T N 0.881 115.511 114.554 0.127 0.000 2.699 599 T HA -0.237 4.112 4.350 -0.002 0.000 0.268 599 T C 2.083 176.821 174.700 0.062 0.000 1.036 599 T CA 1.804 63.920 62.100 0.026 0.000 1.147 599 T CB -0.491 68.395 68.868 0.029 0.000 0.862 599 T HN 0.562 nan 8.240 nan 0.000 0.446 600 A N 2.164 125.052 122.820 0.113 0.000 1.883 600 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 600 A C 2.317 179.984 177.584 0.138 0.000 1.186 600 A CA 1.886 54.017 52.037 0.157 0.000 0.624 600 A CB -0.740 18.317 19.000 0.096 0.000 0.822 600 A HN 0.411 nan 8.150 nan 0.000 0.444 601 M N -0.135 119.511 119.600 0.077 0.000 2.117 601 M HA -0.091 4.387 4.480 -0.002 0.000 0.262 601 M C 1.972 178.277 176.300 0.007 0.000 1.065 601 M CA 1.777 57.109 55.300 0.054 0.000 1.114 601 M CB -0.933 31.695 32.600 0.047 0.000 1.361 601 M HN 0.418 nan 8.290 nan 0.000 0.408 602 L N -0.571 120.644 121.223 -0.014 0.000 2.056 602 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 602 L C 2.465 179.262 176.870 -0.121 0.000 1.078 602 L CA 0.752 55.562 54.840 -0.050 0.000 0.749 602 L CB -0.809 41.224 42.059 -0.044 0.000 0.901 602 L HN 0.090 nan 8.230 nan 0.000 0.433 603 V N 0.264 120.070 119.914 -0.181 0.000 2.343 603 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 603 V C 2.614 178.318 176.094 -0.651 0.000 1.051 603 V CA 2.039 64.092 62.300 -0.413 0.000 1.036 603 V CB -1.260 30.260 31.823 -0.505 0.000 0.654 603 V HN 0.581 nan 8.190 nan 0.000 0.451 604 G N -0.841 107.619 108.800 -0.566 0.000 2.418 604 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 604 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 604 G C 1.692 176.450 174.900 -0.237 0.000 1.158 604 G CA 0.861 45.682 45.100 -0.464 0.000 0.771 604 G HN 0.436 nan 8.290 nan 0.000 0.545 605 K N 0.084 120.396 120.400 -0.146 0.000 2.002 605 K HA -0.098 4.221 4.320 -0.002 0.000 0.209 605 K C 2.232 178.774 176.600 -0.097 0.000 1.048 605 K CA 1.397 57.637 56.287 -0.079 0.000 0.930 605 K CB -0.136 32.342 32.500 -0.037 0.000 0.714 605 K HN 0.100 nan 8.250 nan 0.000 0.438 606 D N 0.672 120.995 120.400 -0.129 0.000 2.133 606 D HA -0.171 4.467 4.640 -0.002 0.000 0.195 606 D C 1.548 177.776 176.300 -0.119 0.000 0.997 606 D CA 1.072 55.008 54.000 -0.107 0.000 0.840 606 D CB -0.018 40.714 40.800 -0.113 0.000 0.947 606 D HN 0.059 nan 8.370 nan 0.000 0.452 607 L N 0.066 121.158 121.223 -0.218 0.000 2.591 607 L HA 0.094 4.432 4.340 -0.002 0.000 0.228 607 L C 0.716 177.525 176.870 -0.102 0.000 1.133 607 L CA 0.483 55.208 54.840 -0.192 0.000 0.880 607 L CB -0.519 41.316 42.059 -0.373 0.000 1.033 607 L HN -0.002 nan 8.230 nan 0.000 0.450 608 K N -0.972 119.377 120.400 -0.085 0.000 3.129 608 K HA -0.159 4.160 4.320 -0.002 0.000 0.273 608 K C 0.042 176.631 176.600 -0.017 0.000 1.123 608 K CA 0.759 57.028 56.287 -0.030 0.000 0.800 608 K CB -1.800 30.702 32.500 0.004 0.000 1.238 608 K HN 0.257 nan 8.250 nan 0.000 0.492 609 V N -1.266 118.622 119.914 -0.044 0.000 2.617 609 V HA 0.672 4.791 4.120 -0.002 0.000 0.298 609 V C 0.274 176.391 176.094 0.039 0.000 1.048 609 V CA -0.177 62.131 62.300 0.014 0.000 0.964 609 V CB 1.613 33.470 31.823 0.056 0.000 1.004 609 V HN 0.417 nan 8.190 nan 0.000 0.466 610 D N 0.000 120.430 120.400 0.051 0.000 6.856 610 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 610 D CA 0.000 54.029 54.000 0.047 0.000 0.868 610 D CB 0.000 40.834 40.800 0.057 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683