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 2r59_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 0.000 177.317 177.300 0.029 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 E N 2.171 122.389 120.200 0.031 0.000 1.775 2 E HA 0.263 4.608 4.350 -0.009 0.000 0.266 2 E C -0.792 175.834 176.600 0.043 0.000 1.191 2 E CA 0.023 56.442 56.400 0.032 0.000 1.048 2 E CB -0.565 29.152 29.700 0.027 0.000 1.081 2 E HN 0.461 nan 8.360 nan 0.000 0.434 3 I N 5.040 125.637 120.570 0.045 0.000 2.328 3 I HA 0.285 4.450 4.170 -0.009 0.000 0.287 3 I C -0.724 175.422 176.117 0.048 0.000 1.012 3 I CA -0.949 60.388 61.300 0.062 0.000 1.195 3 I CB 0.685 38.730 38.000 0.075 0.000 1.350 3 I HN 0.221 nan 8.210 nan 0.000 0.464 4 V N 3.339 123.284 119.914 0.052 0.000 2.834 4 V HA 0.505 4.620 4.120 -0.009 0.000 0.313 4 V C -0.142 175.983 176.094 0.051 0.000 1.060 4 V CA -0.789 61.536 62.300 0.043 0.000 0.989 4 V CB 1.603 33.449 31.823 0.038 0.000 1.041 4 V HN 0.638 nan 8.190 nan 0.000 0.459 5 D N 2.296 122.720 120.400 0.040 0.000 2.422 5 D HA 0.179 4.813 4.640 -0.009 0.000 0.227 5 D C 1.411 177.751 176.300 0.067 0.000 1.190 5 D CA 0.356 54.385 54.000 0.049 0.000 0.905 5 D CB 1.371 42.187 40.800 0.027 0.000 1.034 5 D HN 0.910 nan 8.370 nan 0.000 0.507 6 T N -0.343 114.261 114.554 0.084 0.000 3.113 6 T HA -0.074 4.271 4.350 -0.009 0.000 0.263 6 T C 1.685 176.446 174.700 0.102 0.000 1.143 6 T CA 0.206 62.355 62.100 0.082 0.000 1.090 6 T CB -0.373 68.546 68.868 0.085 0.000 0.922 6 T HN 0.419 nan 8.240 nan 0.000 0.521 7 C N 1.350 120.734 119.300 0.140 0.000 2.697 7 C HA 0.500 4.955 4.460 -0.009 0.000 0.267 7 C C 1.311 176.364 174.990 0.105 0.000 1.278 7 C CA -0.712 58.407 59.018 0.167 0.000 1.708 7 C CB -1.185 26.715 27.740 0.267 0.000 1.860 7 C HN 0.599 nan 8.230 nan 0.000 0.589 8 S N 0.006 115.753 115.700 0.077 0.000 2.503 8 S HA 0.640 5.105 4.470 -0.009 0.000 0.301 8 S C 0.205 174.814 174.600 0.015 0.000 1.087 8 S CA -0.538 57.689 58.200 0.045 0.000 1.042 8 S CB 0.652 63.883 63.200 0.052 0.000 1.043 8 S HN 0.420 nan 8.310 nan 0.000 0.489 9 L N 3.050 124.271 121.223 -0.004 0.000 2.640 9 L HA 0.406 4.741 4.340 -0.009 0.000 0.230 9 L C 1.180 178.048 176.870 -0.004 0.000 1.123 9 L CA -0.276 54.557 54.840 -0.011 0.000 0.900 9 L CB -0.443 41.600 42.059 -0.027 0.000 1.146 9 L HN 0.666 nan 8.230 nan 0.000 0.484 10 A N 0.060 122.881 122.820 0.001 0.000 2.313 10 A HA 0.391 4.706 4.320 -0.009 0.000 0.261 10 A C 0.644 178.231 177.584 0.005 0.000 1.090 10 A CA -0.197 51.840 52.037 0.001 0.000 0.807 10 A CB 0.272 19.271 19.000 -0.001 0.000 1.055 10 A HN 0.199 nan 8.150 nan 0.000 0.492 11 S N 2.614 118.316 115.700 0.004 0.000 2.563 11 S HA 0.236 4.701 4.470 -0.009 0.000 0.294 11 S C -1.963 172.641 174.600 0.007 0.000 1.279 11 S CA -0.340 57.864 58.200 0.006 0.000 1.069 11 S CB -0.222 62.982 63.200 0.006 0.000 0.828 11 S HN 0.648 nan 8.310 nan 0.000 0.497 12 P HA 0.229 nan 4.420 nan 0.000 0.276 12 P C 0.323 177.627 177.300 0.006 0.000 1.261 12 P CA -0.479 62.626 63.100 0.008 0.000 0.800 12 P CB 0.625 32.332 31.700 0.010 0.000 1.066 13 A N 1.189 124.011 122.820 0.004 0.000 2.125 13 A HA -0.145 4.170 4.320 -0.009 0.000 0.219 13 A C 2.067 179.654 177.584 0.004 0.000 1.156 13 A CA 1.984 54.023 52.037 0.002 0.000 0.671 13 A CB -1.568 17.431 19.000 -0.002 0.000 0.794 13 A HN 0.656 nan 8.150 nan 0.000 0.459 14 S N -1.306 114.397 115.700 0.005 0.000 2.527 14 S HA 0.046 4.511 4.470 -0.009 0.000 0.222 14 S C 1.463 176.067 174.600 0.007 0.000 0.985 14 S CA 0.988 59.192 58.200 0.006 0.000 0.921 14 S CB -0.108 63.097 63.200 0.008 0.000 0.772 14 S HN 0.205 nan 8.310 nan 0.000 0.529 15 V N 1.071 120.989 119.914 0.007 0.000 2.581 15 V HA 0.247 4.361 4.120 -0.009 0.000 0.240 15 V C 1.149 177.248 176.094 0.007 0.000 1.054 15 V CA 0.783 63.087 62.300 0.007 0.000 1.076 15 V CB 0.032 31.860 31.823 0.008 0.000 0.748 15 V HN 0.926 nan 8.190 nan 0.000 0.474 16 C N -0.426 118.878 119.300 0.007 0.000 3.284 16 C HA 0.743 5.197 4.460 -0.009 0.000 0.338 16 C C -1.059 173.935 174.990 0.007 0.000 1.237 16 C CA -1.307 57.716 59.018 0.007 0.000 1.276 16 C CB 1.370 29.114 27.740 0.008 0.000 1.601 16 C HN 0.415 nan 8.230 nan 0.000 0.494 17 R N 1.312 121.817 120.500 0.008 0.000 2.532 17 R HA 0.633 4.968 4.340 -0.009 0.000 0.297 17 R C -0.690 175.618 176.300 0.013 0.000 0.984 17 R CA -0.330 55.775 56.100 0.009 0.000 0.884 17 R CB 2.315 32.620 30.300 0.008 0.000 1.182 17 R HN 0.860 nan 8.270 nan 0.000 0.442 18 T N 3.462 118.024 114.554 0.013 0.000 2.888 18 T HA 0.061 4.406 4.350 -0.009 0.000 0.301 18 T C 1.009 175.729 174.700 0.034 0.000 1.001 18 T CA -0.191 61.922 62.100 0.021 0.000 1.147 18 T CB 0.735 69.608 68.868 0.009 0.000 0.931 18 T HN 0.248 nan 8.240 nan 0.000 0.541 19 K N 1.317 121.751 120.400 0.056 0.000 2.313 19 K HA 0.175 4.489 4.320 -0.009 0.000 0.197 19 K C 0.450 177.138 176.600 0.147 0.000 1.061 19 K CA 0.626 56.959 56.287 0.077 0.000 0.980 19 K CB 0.196 32.736 32.500 0.067 0.000 0.888 19 K HN 0.776 nan 8.250 nan 0.000 0.502 20 H N -1.317 117.775 119.070 0.038 0.000 3.079 20 H HA 0.485 5.036 4.556 -0.009 0.000 0.356 20 H C -2.019 173.358 175.328 0.083 0.000 1.221 20 H CA -1.011 55.077 56.048 0.067 0.000 1.185 20 H CB 1.319 31.114 29.762 0.056 0.000 1.882 20 H HN -0.094 nan 8.280 nan 0.000 0.543 21 L N 3.967 124.978 121.223 -0.354 0.000 2.385 21 L HA 0.415 4.750 4.340 -0.009 0.000 0.273 21 L C -1.608 175.180 176.870 -0.137 0.000 0.990 21 L CA -0.344 54.407 54.840 -0.148 0.000 0.821 21 L CB 1.499 43.479 42.059 -0.131 0.000 1.279 21 L HN 0.824 nan 8.230 nan 0.000 0.412 22 H N 5.688 124.771 119.070 0.023 0.000 2.595 22 H HA 0.428 4.979 4.556 -0.009 0.000 0.313 22 H C -1.683 173.702 175.328 0.094 0.000 1.023 22 H CA -0.827 55.289 56.048 0.114 0.000 1.218 22 H CB 1.741 31.625 29.762 0.205 0.000 1.403 22 H HN 0.667 nan 8.280 nan 0.000 0.477 23 L N 6.563 127.654 121.223 -0.221 0.000 2.287 23 L HA 0.398 4.732 4.340 -0.009 0.000 0.287 23 L C -0.729 175.989 176.870 -0.253 0.000 1.022 23 L CA -0.398 54.353 54.840 -0.148 0.000 0.814 23 L CB 0.837 42.855 42.059 -0.069 0.000 1.217 23 L HN 0.604 nan 8.230 nan 0.000 0.420 24 R N 5.443 125.835 120.500 -0.180 0.000 2.388 24 R HA 0.627 4.962 4.340 -0.009 0.000 0.314 24 R C -1.092 175.170 176.300 -0.063 0.000 0.959 24 R CA -0.531 55.495 56.100 -0.123 0.000 0.851 24 R CB 1.256 31.486 30.300 -0.117 0.000 1.168 24 R HN 0.883 nan 8.270 nan 0.000 0.472 25 C N -0.835 118.445 119.300 -0.034 0.000 3.171 25 C HA 0.795 5.250 4.460 -0.009 0.000 0.308 25 C C -0.282 174.692 174.990 -0.027 0.000 1.334 25 C CA -0.972 58.009 59.018 -0.061 0.000 1.473 25 C CB 2.020 29.733 27.740 -0.045 0.000 1.866 25 C HN 0.681 nan 8.230 nan 0.000 0.465 26 S N 0.268 115.939 115.700 -0.049 0.000 2.521 26 S HA 0.727 5.191 4.470 -0.009 0.000 0.295 26 S C -1.083 173.505 174.600 -0.019 0.000 1.098 26 S CA -0.327 57.864 58.200 -0.014 0.000 0.999 26 S CB 1.328 64.515 63.200 -0.023 0.000 1.034 26 S HN 0.999 nan 8.310 nan 0.000 0.483 27 V N 4.614 124.529 119.914 0.001 0.000 2.364 27 V HA 0.378 4.492 4.120 -0.009 0.000 0.272 27 V C -0.238 175.832 176.094 -0.040 0.000 1.036 27 V CA -0.598 61.679 62.300 -0.037 0.000 0.880 27 V CB 1.320 33.058 31.823 -0.141 0.000 0.991 27 V HN 0.851 nan 8.190 nan 0.000 0.460 28 D N 3.937 124.304 120.400 -0.055 0.000 2.460 28 D HA 0.310 4.945 4.640 -0.009 0.000 0.232 28 D C 0.457 176.664 176.300 -0.155 0.000 1.079 28 D CA -0.413 53.550 54.000 -0.062 0.000 0.864 28 D CB 0.947 41.694 40.800 -0.089 0.000 1.048 28 D HN 0.338 nan 8.370 nan 0.000 0.523 29 F N 1.011 121.001 119.950 0.066 0.000 2.325 29 F HA -0.102 4.420 4.527 -0.009 0.000 0.299 29 F C 2.706 178.448 175.800 -0.098 0.000 1.090 29 F CA 1.247 59.279 58.000 0.054 0.000 1.392 29 F CB -0.157 38.954 39.000 0.185 0.000 1.053 29 F HN 0.403 nan 8.300 nan 0.000 0.521 30 T N -1.689 112.918 114.554 0.089 0.000 2.821 30 T HA -0.146 4.199 4.350 -0.009 0.000 0.267 30 T C 1.994 176.629 174.700 -0.108 0.000 1.046 30 T CA 1.080 63.183 62.100 0.005 0.000 1.139 30 T CB -0.270 68.609 68.868 0.019 0.000 0.871 30 T HN 0.229 nan 8.240 nan 0.000 0.454 31 R N 0.283 120.674 120.500 -0.182 0.000 2.254 31 R HA 0.359 4.694 4.340 -0.009 0.000 0.195 31 R C 0.426 176.445 176.300 -0.468 0.000 0.957 31 R CA -0.164 55.784 56.100 -0.252 0.000 1.024 31 R CB 0.129 30.314 30.300 -0.191 0.000 0.952 31 R HN 0.281 nan 8.270 nan 0.000 0.484 32 R N 1.006 121.019 120.500 -0.811 0.000 3.322 32 R HA -0.121 4.214 4.340 -0.009 0.000 0.266 32 R C -0.918 174.650 176.300 -1.219 0.000 1.072 32 R CA 1.039 56.075 56.100 -1.773 0.000 0.715 32 R CB -2.183 27.296 30.300 -1.369 0.000 1.199 32 R HN 0.382 nan 8.270 nan 0.000 0.421 33 T N -2.653 111.498 114.554 -0.672 0.000 2.900 33 T HA 0.677 5.022 4.350 -0.009 0.000 0.295 33 T C -0.402 174.332 174.700 0.058 0.000 1.044 33 T CA -1.118 60.889 62.100 -0.155 0.000 0.995 33 T CB 2.201 70.983 68.868 -0.144 0.000 1.072 33 T HN 0.027 nan 8.240 nan 0.000 0.473 34 L N 2.262 123.565 121.223 0.133 0.000 2.295 34 L HA 0.645 4.979 4.340 -0.009 0.000 0.285 34 L C 0.219 177.016 176.870 -0.122 0.000 1.035 34 L CA 0.073 54.943 54.840 0.050 0.000 0.806 34 L CB 1.859 43.979 42.059 0.102 0.000 1.214 34 L HN 0.947 nan 8.230 nan 0.000 0.426 35 T N 2.503 116.933 114.554 -0.207 0.000 2.848 35 T HA 0.873 5.217 4.350 -0.009 0.000 0.285 35 T C 0.127 174.570 174.700 -0.428 0.000 0.995 35 T CA -0.189 61.697 62.100 -0.356 0.000 0.970 35 T CB 1.742 70.485 68.868 -0.209 0.000 0.976 35 T HN 0.874 nan 8.240 nan 0.000 0.441 36 G N 1.884 110.261 108.800 -0.705 0.000 2.512 36 G HA2 0.489 4.443 3.960 -0.009 0.000 0.181 36 G HA3 0.489 4.443 3.960 -0.009 0.000 0.181 36 G C -0.979 173.681 174.900 -0.399 0.000 1.173 36 G CA -0.097 44.748 45.100 -0.425 0.000 0.988 36 G HN 0.969 nan 8.290 nan 0.000 0.485 37 T N -1.935 112.559 114.554 -0.101 0.000 2.876 37 T HA 0.815 5.160 4.350 -0.009 0.000 0.289 37 T C -0.414 174.412 174.700 0.210 0.000 1.014 37 T CA 0.287 62.448 62.100 0.102 0.000 0.986 37 T CB 1.894 70.790 68.868 0.045 0.000 1.021 37 T HN 1.990 nan 8.240 nan 0.000 0.458 38 A N 1.976 124.954 122.820 0.262 0.000 2.291 38 A HA 0.824 5.139 4.320 -0.009 0.000 0.311 38 A C 0.180 177.804 177.584 0.068 0.000 1.224 38 A CA -0.893 51.209 52.037 0.109 0.000 0.821 38 A CB 0.340 19.324 19.000 -0.026 0.000 1.172 38 A HN 1.437 nan 8.150 nan 0.000 0.494 39 A N 3.691 126.560 122.820 0.082 0.000 2.253 39 A HA 0.635 4.950 4.320 -0.009 0.000 0.316 39 A C -0.393 177.250 177.584 0.098 0.000 1.327 39 A CA -0.333 51.766 52.037 0.103 0.000 0.917 39 A CB -0.042 19.056 19.000 0.164 0.000 1.162 39 A HN 0.807 nan 8.150 nan 0.000 0.535 40 L N 2.736 123.993 121.223 0.058 0.000 2.264 40 L HA 0.333 4.667 4.340 -0.009 0.000 0.289 40 L C 0.158 177.071 176.870 0.072 0.000 1.044 40 L CA -0.365 54.505 54.840 0.050 0.000 0.807 40 L CB 1.429 43.493 42.059 0.008 0.000 1.192 40 L HN 0.595 nan 8.230 nan 0.000 0.425 41 T N 3.205 117.823 114.554 0.106 0.000 2.729 41 T HA 0.370 4.715 4.350 -0.009 0.000 0.296 41 T C 0.052 174.789 174.700 0.061 0.000 0.928 41 T CA -0.268 61.886 62.100 0.089 0.000 1.045 41 T CB 1.025 69.961 68.868 0.113 0.000 0.902 41 T HN 0.213 nan 8.240 nan 0.000 0.500 42 V N 4.252 124.190 119.914 0.039 0.000 2.540 42 V HA 0.423 4.538 4.120 -0.009 0.000 0.302 42 V C -0.081 176.025 176.094 0.020 0.000 1.035 42 V CA -0.946 61.370 62.300 0.027 0.000 0.873 42 V CB 1.914 33.749 31.823 0.019 0.000 0.992 42 V HN 0.791 nan 8.190 nan 0.000 0.428 43 Q N 2.486 122.296 119.800 0.016 0.000 2.325 43 Q HA 0.446 4.780 4.340 -0.009 0.000 0.262 43 Q C -0.074 175.931 176.000 0.009 0.000 0.968 43 Q CA -0.198 55.611 55.803 0.011 0.000 0.877 43 Q CB 1.583 30.326 28.738 0.008 0.000 1.253 43 Q HN 0.814 nan 8.270 nan 0.000 0.448 44 S N 2.709 118.413 115.700 0.007 0.000 2.562 44 S HA 0.035 4.500 4.470 -0.009 0.000 0.281 44 S C 0.395 174.998 174.600 0.005 0.000 1.333 44 S CA 0.014 58.218 58.200 0.007 0.000 1.052 44 S CB 0.621 63.825 63.200 0.007 0.000 0.884 44 S HN 0.729 nan 8.310 nan 0.000 0.506 45 Q N 2.208 122.011 119.800 0.005 0.000 2.194 45 Q HA 0.346 4.681 4.340 -0.009 0.000 0.214 45 Q C -0.402 175.601 176.000 0.005 0.000 0.838 45 Q CA 0.247 56.053 55.803 0.004 0.000 0.972 45 Q CB 0.601 29.342 28.738 0.005 0.000 1.131 45 Q HN 0.710 nan 8.270 nan 0.000 0.498 46 E N 0.494 120.697 120.200 0.005 0.000 2.288 46 E HA 0.226 4.571 4.350 -0.009 0.000 0.268 46 E C -1.414 175.189 176.600 0.005 0.000 0.885 46 E CA -0.658 55.745 56.400 0.005 0.000 0.767 46 E CB 1.738 31.442 29.700 0.006 0.000 1.220 46 E HN -0.064 nan 8.360 nan 0.000 0.427 47 D N 0.959 121.362 120.400 0.004 0.000 2.443 47 D HA -0.017 4.618 4.640 -0.009 0.000 0.239 47 D C 0.023 176.326 176.300 0.005 0.000 1.136 47 D CA 0.629 54.632 54.000 0.004 0.000 0.879 47 D CB 0.358 41.160 40.800 0.004 0.000 1.195 47 D HN 0.461 nan 8.370 nan 0.000 0.443 48 N N 1.696 120.399 118.700 0.005 0.000 2.725 48 N HA -0.217 4.518 4.740 -0.009 0.000 0.251 48 N C -1.354 174.160 175.510 0.007 0.000 1.031 48 N CA 0.165 53.219 53.050 0.006 0.000 0.720 48 N CB -1.141 37.349 38.487 0.005 0.000 0.930 48 N HN 0.396 nan 8.380 nan 0.000 0.543 49 L N 0.589 121.816 121.223 0.008 0.000 2.360 49 L HA 0.343 4.678 4.340 -0.009 0.000 0.276 49 L C 1.265 178.141 176.870 0.011 0.000 1.121 49 L CA 0.482 55.327 54.840 0.009 0.000 0.845 49 L CB 0.624 42.689 42.059 0.009 0.000 1.143 49 L HN 0.278 nan 8.230 nan 0.000 0.452 50 R N 1.939 122.446 120.500 0.012 0.000 2.521 50 R HA 0.280 4.615 4.340 -0.009 0.000 0.289 50 R C -0.497 175.813 176.300 0.017 0.000 0.936 50 R CA 0.405 56.513 56.100 0.013 0.000 1.089 50 R CB 0.518 30.825 30.300 0.012 0.000 1.348 50 R HN 0.780 nan 8.270 nan 0.000 0.536 51 S N 0.203 115.913 115.700 0.017 0.000 2.570 51 S HA 0.686 5.151 4.470 -0.009 0.000 0.270 51 S C -1.125 173.486 174.600 0.018 0.000 1.149 51 S CA -1.073 57.139 58.200 0.020 0.000 0.837 51 S CB 1.837 65.050 63.200 0.022 0.000 1.124 51 S HN 0.109 nan 8.310 nan 0.000 0.465 52 L N -1.504 119.731 121.223 0.021 0.000 2.479 52 L HA 1.002 5.337 4.340 -0.009 0.000 0.255 52 L C -1.494 175.386 176.870 0.017 0.000 1.026 52 L CA -1.101 53.748 54.840 0.016 0.000 0.842 52 L CB 1.405 43.471 42.059 0.012 0.000 1.444 52 L HN 0.538 nan 8.230 nan 0.000 0.409 53 V N 1.710 121.630 119.914 0.011 0.000 2.540 53 V HA 0.621 4.736 4.120 -0.009 0.000 0.302 53 V C -0.220 175.874 176.094 -0.001 0.000 1.035 53 V CA -0.401 61.904 62.300 0.009 0.000 0.873 53 V CB 1.635 33.463 31.823 0.009 0.000 0.992 53 V HN 0.660 nan 8.190 nan 0.000 0.428 54 L N 2.568 123.786 121.223 -0.008 0.000 2.333 54 L HA 0.623 4.958 4.340 -0.009 0.000 0.269 54 L C -0.415 176.439 176.870 -0.028 0.000 1.010 54 L CA -0.811 54.013 54.840 -0.026 0.000 0.818 54 L CB 2.032 44.062 42.059 -0.047 0.000 1.306 54 L HN 0.531 nan 8.230 nan 0.000 0.430 55 D N 1.330 121.710 120.400 -0.034 0.000 2.304 55 D HA 0.364 4.999 4.640 -0.009 0.000 0.250 55 D C -0.211 176.058 176.300 -0.053 0.000 1.107 55 D CA 0.299 54.279 54.000 -0.034 0.000 0.885 55 D CB 1.871 42.657 40.800 -0.023 0.000 1.192 55 D HN 0.612 nan 8.370 nan 0.000 0.436 56 T N -1.019 113.509 114.554 -0.043 0.000 2.883 56 T HA 0.585 4.929 4.350 -0.009 0.000 0.301 56 T C -0.635 174.050 174.700 -0.024 0.000 1.158 56 T CA -1.074 60.997 62.100 -0.048 0.000 1.007 56 T CB 2.651 71.494 68.868 -0.041 0.000 1.186 56 T HN 0.267 nan 8.240 nan 0.000 0.499 57 K N 1.111 121.505 120.400 -0.011 0.000 2.652 57 K HA 0.339 4.654 4.320 -0.009 0.000 0.249 57 K C -0.992 175.623 176.600 0.025 0.000 0.986 57 K CA -0.481 55.812 56.287 0.011 0.000 0.867 57 K CB 0.676 33.193 32.500 0.029 0.000 1.201 57 K HN 0.787 nan 8.250 nan 0.000 0.450 58 D N 2.630 123.046 120.400 0.026 0.000 2.772 58 D HA -0.201 4.434 4.640 -0.009 0.000 0.233 58 D C -0.470 175.859 176.300 0.047 0.000 1.143 58 D CA 1.024 55.044 54.000 0.034 0.000 0.700 58 D CB -0.744 40.077 40.800 0.035 0.000 1.076 58 D HN 0.445 nan 8.370 nan 0.000 0.430 59 L N 0.275 121.527 121.223 0.047 0.000 2.322 59 L HA 0.343 4.678 4.340 -0.009 0.000 0.279 59 L C 0.886 177.806 176.870 0.083 0.000 1.036 59 L CA -0.406 54.483 54.840 0.081 0.000 0.807 59 L CB 1.692 43.783 42.059 0.052 0.000 1.226 59 L HN -0.213 nan 8.230 nan 0.000 0.433 60 T N 3.868 118.485 114.554 0.104 0.000 2.733 60 T HA 0.427 4.772 4.350 -0.009 0.000 0.294 60 T C 0.053 174.816 174.700 0.106 0.000 0.956 60 T CA -0.371 61.780 62.100 0.086 0.000 0.987 60 T CB 0.609 69.510 68.868 0.054 0.000 0.920 60 T HN 0.165 nan 8.240 nan 0.000 0.470 61 I N 3.534 124.160 120.570 0.093 0.000 2.304 61 I HA 0.239 4.404 4.170 -0.009 0.000 0.291 61 I C 1.409 177.572 176.117 0.076 0.000 1.018 61 I CA -0.392 60.931 61.300 0.038 0.000 1.260 61 I CB 1.050 38.975 38.000 -0.124 0.000 1.390 61 I HN 0.802 nan 8.210 nan 0.000 0.475 62 E N 6.840 127.067 120.200 0.044 0.000 2.076 62 E HA -0.060 4.285 4.350 -0.009 0.000 0.190 62 E C 0.025 176.679 176.600 0.089 0.000 0.979 62 E CA 1.036 57.473 56.400 0.062 0.000 0.807 62 E CB 0.592 30.305 29.700 0.021 0.000 0.761 62 E HN 0.732 nan 8.360 nan 0.000 0.454 63 K N -1.887 118.515 120.400 0.003 0.000 2.685 63 K HA 0.416 4.730 4.320 -0.009 0.000 0.290 63 K C -1.679 174.864 176.600 -0.096 0.000 1.018 63 K CA -0.916 55.385 56.287 0.024 0.000 0.860 63 K CB 1.726 34.267 32.500 0.068 0.000 1.498 63 K HN -0.117 nan 8.250 nan 0.000 0.390 64 V N 1.396 121.283 119.914 -0.045 0.000 2.525 64 V HA 0.462 4.577 4.120 -0.009 0.000 0.299 64 V C -1.086 175.026 176.094 0.030 0.000 1.034 64 V CA -0.777 61.495 62.300 -0.047 0.000 0.863 64 V CB 1.743 33.510 31.823 -0.093 0.000 0.999 64 V HN 0.583 nan 8.190 nan 0.000 0.423 65 V N 6.376 126.304 119.914 0.025 0.000 2.495 65 V HA 0.604 4.719 4.120 -0.009 0.000 0.298 65 V C -0.395 175.719 176.094 0.033 0.000 1.031 65 V CA -0.404 61.916 62.300 0.035 0.000 0.871 65 V CB 1.950 33.793 31.823 0.034 0.000 0.988 65 V HN 0.711 nan 8.190 nan 0.000 0.432 66 I N 4.127 124.717 120.570 0.034 0.000 2.533 66 I HA 0.480 4.645 4.170 -0.009 0.000 0.290 66 I C -0.082 176.051 176.117 0.027 0.000 1.056 66 I CA -0.770 60.548 61.300 0.030 0.000 1.057 66 I CB 2.138 40.156 38.000 0.030 0.000 1.240 66 I HN 0.638 nan 8.210 nan 0.000 0.423 67 N N 4.485 123.199 118.700 0.024 0.000 2.727 67 N HA -0.200 4.534 4.740 -0.009 0.000 0.249 67 N C 0.918 176.440 175.510 0.021 0.000 1.048 67 N CA 1.325 54.387 53.050 0.020 0.000 0.714 67 N CB -1.062 37.435 38.487 0.018 0.000 0.959 67 N HN 1.207 nan 8.380 nan 0.000 0.544 68 G N -1.659 107.155 108.800 0.024 0.000 2.168 68 G HA2 -0.335 3.620 3.960 -0.009 0.000 0.263 68 G HA3 -0.335 3.620 3.960 -0.009 0.000 0.263 68 G C -0.169 174.745 174.900 0.024 0.000 0.977 68 G CA 0.857 45.970 45.100 0.023 0.000 0.659 68 G HN 0.518 nan 8.290 nan 0.000 0.533 69 Q N -0.056 119.760 119.800 0.027 0.000 2.413 69 Q HA 0.503 4.838 4.340 -0.009 0.000 0.276 69 Q C -0.248 175.775 176.000 0.039 0.000 1.099 69 Q CA -0.714 55.107 55.803 0.030 0.000 0.814 69 Q CB 1.586 30.340 28.738 0.027 0.000 1.379 69 Q HN 0.575 nan 8.270 nan 0.000 0.436 70 E N 0.839 121.066 120.200 0.045 0.000 2.354 70 E HA 0.333 4.678 4.350 -0.009 0.000 0.269 70 E C -0.137 176.504 176.600 0.070 0.000 1.036 70 E CA -0.389 56.050 56.400 0.065 0.000 0.876 70 E CB 1.161 30.904 29.700 0.072 0.000 1.009 70 E HN 0.386 nan 8.360 nan 0.000 0.416 71 V N -0.378 119.594 119.914 0.098 0.000 2.960 71 V HA 0.518 4.632 4.120 -0.009 0.000 0.315 71 V C -0.546 175.632 176.094 0.139 0.000 1.087 71 V CA -1.351 61.005 62.300 0.094 0.000 0.982 71 V CB 1.769 33.641 31.823 0.082 0.000 1.039 71 V HN 0.387 nan 8.190 nan 0.000 0.437 72 K N 2.632 123.086 120.400 0.089 0.000 2.382 72 K HA 0.513 4.828 4.320 -0.009 0.000 0.275 72 K C -0.658 176.029 176.600 0.144 0.000 1.009 72 K CA 0.400 56.720 56.287 0.055 0.000 0.970 72 K CB 0.253 32.754 32.500 0.000 0.000 0.934 72 K HN 0.905 nan 8.250 nan 0.000 0.479 73 Y N -1.291 119.014 120.300 0.009 0.000 2.588 73 Y HA 0.795 5.339 4.550 -0.009 0.000 0.343 73 Y C -1.259 174.645 175.900 0.006 0.000 1.065 73 Y CA -1.643 56.461 58.100 0.008 0.000 1.038 73 Y CB 1.427 39.894 38.460 0.011 0.000 1.297 73 Y HN 0.467 nan 8.280 nan 0.000 0.467 74 A N 2.633 125.500 122.820 0.078 0.000 2.455 74 A HA 0.733 5.048 4.320 -0.009 0.000 0.300 74 A C -1.930 175.715 177.584 0.102 0.000 1.040 74 A CA -0.892 51.139 52.037 -0.011 0.000 0.697 74 A CB 1.276 20.259 19.000 -0.030 0.000 1.265 74 A HN 0.811 nan 8.150 nan 0.000 0.407 75 L N 2.444 123.720 121.223 0.089 0.000 2.275 75 L HA 0.575 4.910 4.340 -0.009 0.000 0.288 75 L C 1.162 178.054 176.870 0.037 0.000 1.046 75 L CA -0.419 54.473 54.840 0.085 0.000 0.805 75 L CB 1.560 43.679 42.059 0.101 0.000 1.193 75 L HN 0.894 nan 8.230 nan 0.000 0.426 76 G N 1.797 110.613 108.800 0.026 0.000 2.621 76 G HA2 0.249 4.204 3.960 -0.009 0.000 0.271 76 G HA3 0.249 4.204 3.960 -0.009 0.000 0.271 76 G C -0.358 174.545 174.900 0.005 0.000 1.236 76 G CA -0.577 44.529 45.100 0.010 0.000 0.958 76 G HN 0.703 nan 8.290 nan 0.000 0.512 77 E N -0.108 120.090 120.200 -0.003 0.000 2.384 77 E HA 0.108 4.453 4.350 -0.009 0.000 0.266 77 E C 0.158 176.749 176.600 -0.014 0.000 1.012 77 E CA -0.497 55.899 56.400 -0.006 0.000 0.901 77 E CB 1.059 30.755 29.700 -0.007 0.000 0.967 77 E HN 0.405 nan 8.360 nan 0.000 0.435 78 R N 2.148 122.641 120.500 -0.013 0.000 2.538 78 R HA -0.109 4.226 4.340 -0.009 0.000 0.282 78 R C -0.247 176.029 176.300 -0.041 0.000 1.009 78 R CA 0.689 56.775 56.100 -0.024 0.000 1.063 78 R CB 0.373 30.665 30.300 -0.012 0.000 0.945 78 R HN 0.578 nan 8.270 nan 0.000 0.414 79 Q N 3.928 123.683 119.800 -0.075 0.000 2.706 79 Q HA 0.107 4.441 4.340 -0.009 0.000 0.250 79 Q C 0.566 176.456 176.000 -0.183 0.000 1.120 79 Q CA 0.066 55.802 55.803 -0.112 0.000 0.972 79 Q CB 1.186 29.848 28.738 -0.127 0.000 1.173 79 Q HN 1.065 nan 8.270 nan 0.000 0.522 80 S N 0.950 116.591 115.700 -0.099 0.000 4.133 80 S HA -0.405 4.060 4.470 -0.009 0.000 0.538 80 S C 1.207 175.759 174.600 -0.079 0.000 1.028 80 S CA 2.268 60.441 58.200 -0.046 0.000 3.467 80 S CB -1.197 62.038 63.200 0.059 0.000 2.265 80 S HN 0.786 nan 8.310 nan 0.000 0.494 81 Y N 1.101 121.406 120.300 0.009 0.000 2.571 81 Y HA 0.388 4.931 4.550 -0.012 0.000 0.294 81 Y C 2.116 178.008 175.900 -0.014 0.000 1.141 81 Y CA 0.609 58.711 58.100 0.003 0.000 1.308 81 Y CB -0.556 37.899 38.460 -0.007 0.000 1.002 81 Y HN 0.445 nan 8.280 nan 0.000 0.551 82 K N 0.907 120.903 120.400 -0.673 0.000 2.418 82 K HA 0.257 4.572 4.320 -0.009 0.000 0.195 82 K C 1.226 177.728 176.600 -0.163 0.000 1.035 82 K CA 0.531 56.583 56.287 -0.392 0.000 1.003 82 K CB -0.150 32.078 32.500 -0.453 0.000 0.793 82 K HN 0.606 nan 8.250 nan 0.000 0.494 83 G N 0.773 109.499 108.800 -0.124 0.000 2.568 83 G HA2 -0.219 3.735 3.960 -0.009 0.000 0.222 83 G HA3 -0.219 3.735 3.960 -0.009 0.000 0.222 83 G C -0.773 174.094 174.900 -0.055 0.000 1.321 83 G CA -0.538 44.529 45.100 -0.056 0.000 0.893 83 G HN 0.159 nan 8.290 nan 0.000 0.569 84 S N 2.732 118.414 115.700 -0.030 0.000 2.473 84 S HA 0.738 5.203 4.470 -0.009 0.000 0.307 84 S C -2.541 172.052 174.600 -0.013 0.000 1.094 84 S CA -0.736 57.453 58.200 -0.018 0.000 1.070 84 S CB 2.571 65.771 63.200 0.001 0.000 1.019 84 S HN 0.756 nan 8.310 nan 0.000 0.480 85 P HA 0.195 nan 4.420 nan 0.000 0.275 85 P C -1.035 176.276 177.300 0.019 0.000 1.227 85 P CA -0.395 62.704 63.100 -0.002 0.000 0.781 85 P CB 0.532 32.229 31.700 -0.004 0.000 0.906 86 M N 2.520 122.133 119.600 0.021 0.000 2.023 86 M HA 0.234 4.709 4.480 -0.009 0.000 0.325 86 M C -0.160 176.173 176.300 0.055 0.000 0.963 86 M CA -0.515 54.817 55.300 0.052 0.000 0.928 86 M CB 0.645 33.258 32.600 0.021 0.000 1.429 86 M HN 0.322 nan 8.290 nan 0.000 0.404 87 E N 4.797 125.042 120.200 0.074 0.000 2.229 87 E HA 0.389 4.734 4.350 -0.009 0.000 0.283 87 E C -1.365 175.294 176.600 0.098 0.000 1.030 87 E CA -0.294 56.143 56.400 0.063 0.000 0.836 87 E CB 1.031 30.757 29.700 0.044 0.000 1.068 87 E HN 0.700 nan 8.360 nan 0.000 0.401 88 I N 3.265 123.881 120.570 0.076 0.000 2.362 88 I HA 0.143 4.307 4.170 -0.009 0.000 0.289 88 I C -0.292 175.864 176.117 0.065 0.000 0.994 88 I CA -0.560 60.796 61.300 0.092 0.000 1.158 88 I CB 1.977 40.012 38.000 0.059 0.000 1.315 88 I HN 0.376 nan 8.210 nan 0.000 0.451 89 S N 7.217 122.959 115.700 0.071 0.000 2.422 89 S HA 0.409 4.874 4.470 -0.009 0.000 0.283 89 S C 0.036 174.662 174.600 0.043 0.000 1.163 89 S CA -0.567 57.661 58.200 0.047 0.000 1.054 89 S CB 0.051 63.274 63.200 0.039 0.000 0.967 89 S HN 0.321 nan 8.310 nan 0.000 0.499 90 L N 5.880 127.122 121.223 0.033 0.000 2.397 90 L HA 0.236 4.571 4.340 -0.009 0.000 0.271 90 L C -0.843 176.043 176.870 0.026 0.000 1.148 90 L CA -1.487 53.370 54.840 0.029 0.000 0.825 90 L CB 0.311 42.384 42.059 0.022 0.000 1.117 90 L HN 0.421 nan 8.230 nan 0.000 0.456 91 P HA 0.053 nan 4.420 nan 0.000 0.224 91 P C 0.105 177.415 177.300 0.017 0.000 1.157 91 P CA 1.100 64.213 63.100 0.022 0.000 0.799 91 P CB 0.606 32.320 31.700 0.023 0.000 0.809 92 I N -0.604 119.975 120.570 0.015 0.000 2.569 92 I HA 0.437 4.602 4.170 -0.009 0.000 0.290 92 I C -0.054 176.070 176.117 0.012 0.000 1.088 92 I CA -1.615 59.692 61.300 0.012 0.000 1.047 92 I CB 2.176 40.183 38.000 0.011 0.000 1.237 92 I HN -0.203 nan 8.210 nan 0.000 0.421 93 A N 7.077 129.903 122.820 0.010 0.000 2.531 93 A HA 0.442 4.756 4.320 -0.009 0.000 0.236 93 A C -0.343 177.246 177.584 0.008 0.000 1.062 93 A CA 0.344 52.387 52.037 0.009 0.000 0.760 93 A CB 0.105 19.110 19.000 0.008 0.000 0.995 93 A HN 0.670 nan 8.150 nan 0.000 0.501 94 L N 2.301 123.529 121.223 0.008 0.000 2.325 94 L HA 0.478 4.813 4.340 -0.009 0.000 0.278 94 L C 0.826 177.700 176.870 0.006 0.000 1.023 94 L CA -0.576 54.268 54.840 0.007 0.000 0.811 94 L CB 1.941 44.005 42.059 0.008 0.000 1.249 94 L HN 0.910 nan 8.230 nan 0.000 0.431 95 S N 1.190 116.893 115.700 0.004 0.000 2.707 95 S HA 0.335 4.799 4.470 -0.009 0.000 0.276 95 S C -0.294 174.308 174.600 0.003 0.000 1.179 95 S CA -0.880 57.322 58.200 0.003 0.000 0.992 95 S CB 1.390 64.591 63.200 0.002 0.000 1.030 95 S HN 0.576 nan 8.310 nan 0.000 0.554 96 K N 0.744 121.145 120.400 0.002 0.000 2.451 96 K HA 0.040 4.355 4.320 -0.009 0.000 0.280 96 K C -0.085 176.515 176.600 0.000 0.000 1.020 96 K CA 0.393 56.681 56.287 0.002 0.000 1.008 96 K CB -0.221 32.279 32.500 0.001 0.000 0.917 96 K HN 0.686 nan 8.250 nan 0.000 0.478 97 N N 1.302 120.003 118.700 0.001 0.000 2.936 97 N HA -0.233 4.502 4.740 -0.009 0.000 0.236 97 N C -0.688 174.822 175.510 -0.001 0.000 0.930 97 N CA 0.924 53.973 53.050 -0.001 0.000 0.966 97 N CB -0.985 37.500 38.487 -0.004 0.000 1.090 97 N HN 0.778 nan 8.380 nan 0.000 0.592 98 Q N 1.130 120.930 119.800 0.001 0.000 2.332 98 Q HA 0.141 4.476 4.340 -0.009 0.000 0.263 98 Q C -0.525 175.477 176.000 0.003 0.000 0.979 98 Q CA 0.474 56.278 55.803 0.001 0.000 0.885 98 Q CB 0.548 29.288 28.738 0.003 0.000 1.218 98 Q HN 0.166 nan 8.270 nan 0.000 0.405 99 E N 4.500 124.702 120.200 0.003 0.000 2.183 99 E HA 0.464 4.809 4.350 -0.009 0.000 0.271 99 E C -0.549 176.057 176.600 0.009 0.000 0.919 99 E CA -0.517 55.887 56.400 0.007 0.000 0.781 99 E CB 1.395 31.098 29.700 0.004 0.000 1.140 99 E HN 0.562 nan 8.360 nan 0.000 0.402 100 I N -1.889 118.690 120.570 0.015 0.000 3.042 100 I HA 0.645 4.809 4.170 -0.009 0.000 0.310 100 I C -0.865 175.268 176.117 0.026 0.000 1.117 100 I CA -1.347 59.964 61.300 0.018 0.000 1.003 100 I CB 1.857 39.867 38.000 0.018 0.000 1.228 100 I HN 0.130 nan 8.210 nan 0.000 0.443 101 V N 3.977 123.909 119.914 0.030 0.000 2.417 101 V HA 0.484 4.599 4.120 -0.009 0.000 0.291 101 V C -0.089 176.028 176.094 0.038 0.000 1.024 101 V CA -0.356 61.969 62.300 0.042 0.000 0.861 101 V CB 1.448 33.301 31.823 0.050 0.000 0.985 101 V HN 0.479 nan 8.190 nan 0.000 0.436 102 I N 4.124 124.716 120.570 0.037 0.000 2.362 102 I HA 0.431 4.596 4.170 -0.009 0.000 0.289 102 I C 0.096 176.231 176.117 0.031 0.000 0.994 102 I CA -0.270 61.047 61.300 0.027 0.000 1.158 102 I CB 1.591 39.599 38.000 0.014 0.000 1.315 102 I HN 0.660 nan 8.210 nan 0.000 0.451 103 E N 7.973 128.193 120.200 0.033 0.000 2.109 103 E HA 0.499 4.843 4.350 -0.009 0.000 0.278 103 E C -1.276 175.339 176.600 0.025 0.000 0.954 103 E CA -0.603 55.823 56.400 0.043 0.000 0.779 103 E CB 1.200 30.933 29.700 0.054 0.000 1.093 103 E HN 0.527 nan 8.360 nan 0.000 0.401 104 I N 3.420 124.012 120.570 0.036 0.000 2.389 104 I HA 0.177 4.342 4.170 -0.009 0.000 0.288 104 I C -0.288 175.912 176.117 0.139 0.000 0.999 104 I CA -0.601 60.712 61.300 0.022 0.000 1.129 104 I CB 1.982 39.961 38.000 -0.036 0.000 1.288 104 I HN 0.352 nan 8.210 nan 0.000 0.444 105 S N 6.944 122.689 115.700 0.075 0.000 2.489 105 S HA 0.674 5.138 4.470 -0.009 0.000 0.277 105 S C -0.525 174.138 174.600 0.105 0.000 1.230 105 S CA -0.443 57.791 58.200 0.057 0.000 1.053 105 S CB 0.344 63.541 63.200 -0.005 0.000 0.955 105 S HN 0.486 nan 8.310 nan 0.000 0.488 106 F N 0.223 120.139 119.950 -0.056 0.000 2.711 106 F HA 0.810 5.332 4.527 -0.008 0.000 0.313 106 F C -1.007 174.773 175.800 -0.034 0.000 1.141 106 F CA -1.101 56.868 58.000 -0.052 0.000 0.941 106 F CB 1.358 40.319 39.000 -0.063 0.000 1.349 106 F HN 0.491 nan 8.300 nan 0.000 0.464 107 E N 0.880 121.075 120.200 -0.007 0.000 2.343 107 E HA 0.456 4.800 4.350 -0.009 0.000 0.278 107 E C -1.420 175.269 176.600 0.149 0.000 0.910 107 E CA -0.846 55.511 56.400 -0.072 0.000 0.757 107 E CB 2.413 32.062 29.700 -0.086 0.000 1.218 107 E HN 0.950 nan 8.360 nan 0.000 0.435 108 T N 0.471 115.108 114.554 0.138 0.000 2.874 108 T HA 0.343 4.688 4.350 -0.009 0.000 0.281 108 T C 0.443 175.190 174.700 0.079 0.000 0.994 108 T CA -0.718 61.479 62.100 0.163 0.000 1.015 108 T CB 1.556 70.540 68.868 0.194 0.000 1.028 108 T HN 0.276 nan 8.240 nan 0.000 0.523 109 S N 0.979 116.720 115.700 0.070 0.000 2.584 109 S HA 0.340 4.805 4.470 -0.009 0.000 0.273 109 S C -1.628 172.982 174.600 0.016 0.000 1.311 109 S CA -1.650 56.565 58.200 0.023 0.000 1.034 109 S CB 0.409 63.623 63.200 0.024 0.000 0.939 109 S HN 0.567 nan 8.310 nan 0.000 0.513 110 P HA -0.081 nan 4.420 nan 0.000 0.219 110 P C 0.438 177.730 177.300 -0.012 0.000 1.146 110 P CA 1.142 64.160 63.100 -0.137 0.000 0.808 110 P CB -0.018 31.557 31.700 -0.208 0.000 0.779 111 K N -1.023 119.377 120.400 -0.001 0.000 2.469 111 K HA 0.173 4.488 4.320 -0.009 0.000 0.201 111 K C 0.393 177.003 176.600 0.016 0.000 1.028 111 K CA -0.251 56.040 56.287 0.006 0.000 1.170 111 K CB -0.165 32.331 32.500 -0.007 0.000 0.874 111 K HN -0.200 nan 8.250 nan 0.000 0.507 112 S N 1.726 117.456 115.700 0.050 0.000 2.673 112 S HA -0.072 4.393 4.470 -0.009 0.000 0.308 112 S C 1.221 175.799 174.600 -0.036 0.000 1.246 112 S CA 0.179 58.402 58.200 0.038 0.000 1.077 112 S CB 0.466 63.715 63.200 0.082 0.000 0.814 112 S HN 0.574 nan 8.310 nan 0.000 0.503 113 S N 4.335 120.008 115.700 -0.044 0.000 2.507 113 S HA -0.025 4.440 4.470 -0.009 0.000 0.235 113 S C 1.707 176.102 174.600 -0.342 0.000 0.988 113 S CA 0.569 58.668 58.200 -0.168 0.000 0.944 113 S CB -0.369 62.811 63.200 -0.032 0.000 0.762 113 S HN 0.934 nan 8.310 nan 0.000 0.526 114 A N 0.711 123.439 122.820 -0.153 0.000 2.123 114 A HA 0.501 4.816 4.320 -0.009 0.000 0.214 114 A C 0.806 178.320 177.584 -0.116 0.000 1.152 114 A CA 0.161 52.143 52.037 -0.092 0.000 0.728 114 A CB -0.149 18.863 19.000 0.019 0.000 0.814 114 A HN 0.550 nan 8.150 nan 0.000 0.464 115 L N -0.504 120.591 121.223 -0.213 0.000 2.362 115 L HA 0.474 4.809 4.340 -0.009 0.000 0.271 115 L C -0.416 176.153 176.870 -0.501 0.000 1.002 115 L CA -0.501 54.134 54.840 -0.343 0.000 0.818 115 L CB 2.041 43.920 42.059 -0.300 0.000 1.298 115 L HN 0.283 nan 8.230 nan 0.000 0.420 116 Q N 1.908 121.262 119.800 -0.743 0.000 2.325 116 Q HA 0.337 4.672 4.340 -0.009 0.000 0.270 116 Q C -1.950 173.727 176.000 -0.539 0.000 1.020 116 Q CA -0.631 54.790 55.803 -0.637 0.000 0.785 116 Q CB 1.545 29.863 28.738 -0.699 0.000 1.259 116 Q HN 0.488 nan 8.270 nan 0.000 0.452 117 W N 5.079 126.297 121.300 -0.136 0.000 2.335 117 W HA 0.470 5.124 4.660 -0.009 0.000 0.307 117 W C -0.705 175.863 176.519 0.082 0.000 1.117 117 W CA -0.421 56.939 57.345 0.025 0.000 1.228 117 W CB 0.817 30.285 29.460 0.014 0.000 1.240 117 W HN 0.397 nan 8.180 nan 0.000 0.468 118 L N 4.050 125.495 121.223 0.371 0.000 2.341 118 L HA 0.480 4.815 4.340 -0.009 0.000 0.278 118 L C 0.821 177.847 176.870 0.260 0.000 1.005 118 L CA -1.008 53.993 54.840 0.269 0.000 0.818 118 L CB 1.551 43.758 42.059 0.248 0.000 1.259 118 L HN 0.440 nan 8.230 nan 0.000 0.418 119 T N -0.775 113.885 114.554 0.177 0.000 2.802 119 T HA 0.156 4.501 4.350 -0.009 0.000 0.305 119 T C -1.894 172.867 174.700 0.101 0.000 1.053 119 T CA -1.346 60.831 62.100 0.128 0.000 1.058 119 T CB 0.814 69.731 68.868 0.082 0.000 0.988 119 T HN 0.347 nan 8.240 nan 0.000 0.539 120 P HA -0.153 nan 4.420 nan 0.000 0.217 120 P C 1.542 178.864 177.300 0.036 0.000 1.148 120 P CA 1.020 64.145 63.100 0.043 0.000 0.828 120 P CB 0.002 31.702 31.700 0.001 0.000 0.783 121 E N 0.014 120.233 120.200 0.032 0.000 2.347 121 E HA -0.171 4.174 4.350 -0.009 0.000 0.196 121 E C 1.477 178.098 176.600 0.035 0.000 1.008 121 E CA 0.982 57.397 56.400 0.025 0.000 0.852 121 E CB -1.042 28.668 29.700 0.017 0.000 0.783 121 E HN 0.452 nan 8.360 nan 0.000 0.505 122 Q N 1.160 120.990 119.800 0.050 0.000 2.444 122 Q HA 0.042 4.377 4.340 -0.009 0.000 0.206 122 Q C 0.588 176.603 176.000 0.025 0.000 0.948 122 Q CA 0.760 56.595 55.803 0.053 0.000 0.946 122 Q CB 0.263 29.050 28.738 0.081 0.000 1.027 122 Q HN 0.367 nan 8.270 nan 0.000 0.513 123 T N -4.173 110.393 114.554 0.021 0.000 2.936 123 T HA 0.303 4.648 4.350 -0.009 0.000 0.282 123 T C 1.075 175.778 174.700 0.004 0.000 1.003 123 T CA -0.672 61.424 62.100 -0.008 0.000 1.005 123 T CB 1.749 70.647 68.868 0.049 0.000 1.097 123 T HN -0.160 nan 8.240 nan 0.000 0.532 124 S N 0.605 116.305 115.700 0.000 0.000 2.383 124 S HA 0.071 4.536 4.470 -0.009 0.000 0.227 124 S C 2.223 176.840 174.600 0.028 0.000 1.026 124 S CA 1.080 59.289 58.200 0.015 0.000 0.981 124 S CB -0.827 62.383 63.200 0.017 0.000 0.818 124 S HN 0.951 nan 8.310 nan 0.000 0.472 125 G N 0.640 109.468 108.800 0.047 0.000 2.453 125 G HA2 -0.018 3.936 3.960 -0.009 0.000 0.215 125 G HA3 -0.018 3.936 3.960 -0.009 0.000 0.215 125 G C 0.496 175.407 174.900 0.017 0.000 1.147 125 G CA 0.508 45.637 45.100 0.048 0.000 0.802 125 G HN 0.279 nan 8.290 nan 0.000 0.535 126 K N -0.703 119.706 120.400 0.014 0.000 3.553 126 K HA -0.152 4.163 4.320 -0.009 0.000 0.303 126 K C 1.233 177.802 176.600 -0.051 0.000 1.327 126 K CA 1.590 57.873 56.287 -0.008 0.000 0.983 126 K CB -1.349 31.147 32.500 -0.008 0.000 1.275 126 K HN 0.524 nan 8.250 nan 0.000 0.453 127 E N 0.211 120.349 120.200 -0.103 0.000 2.132 127 E HA 0.063 4.408 4.350 -0.009 0.000 0.193 127 E C 0.645 177.030 176.600 -0.358 0.000 0.951 127 E CA 0.802 57.033 56.400 -0.282 0.000 0.843 127 E CB 0.113 29.533 29.700 -0.466 0.000 0.807 127 E HN 0.446 nan 8.360 nan 0.000 0.467 128 H N 0.657 119.722 119.070 -0.009 0.000 2.621 128 H HA 0.371 4.922 4.556 -0.009 0.000 0.360 128 H C -2.016 173.275 175.328 -0.062 0.000 1.163 128 H CA -1.992 54.022 56.048 -0.058 0.000 1.194 128 H CB 1.793 31.521 29.762 -0.057 0.000 1.649 128 H HN -0.021 nan 8.280 nan 0.000 0.532 129 P HA 0.205 nan 4.420 nan 0.000 0.302 129 P C -1.175 176.131 177.300 0.009 0.000 1.307 129 P CA -0.274 62.791 63.100 -0.060 0.000 0.754 129 P CB 1.573 33.128 31.700 -0.242 0.000 1.298 130 Y N -1.353 118.996 120.300 0.083 0.000 2.521 130 Y HA 0.542 5.086 4.550 -0.009 0.000 0.328 130 Y C -1.926 174.164 175.900 0.318 0.000 1.151 130 Y CA -1.025 57.193 58.100 0.197 0.000 1.054 130 Y CB 1.289 39.836 38.460 0.146 0.000 1.338 130 Y HN 0.326 nan 8.280 nan 0.000 0.453 131 L N 7.110 128.444 121.223 0.186 0.000 2.431 131 L HA 0.845 5.180 4.340 -0.009 0.000 0.266 131 L C -2.045 174.789 176.870 -0.060 0.000 0.978 131 L CA -0.735 54.028 54.840 -0.128 0.000 0.822 131 L CB 1.617 43.313 42.059 -0.604 0.000 1.310 131 L HN 0.478 nan 8.230 nan 0.000 0.409 132 F N 1.642 121.541 119.950 -0.085 0.000 2.601 132 F HA 0.899 5.421 4.527 -0.009 0.000 0.309 132 F C -0.485 175.333 175.800 0.031 0.000 1.089 132 F CA -0.555 57.441 58.000 -0.007 0.000 0.940 132 F CB 1.235 40.303 39.000 0.114 0.000 1.273 132 F HN 0.618 nan 8.300 nan 0.000 0.450 133 S N 1.535 117.413 115.700 0.297 0.000 2.687 133 S HA 0.708 5.173 4.470 -0.009 0.000 0.283 133 S C -0.802 174.073 174.600 0.457 0.000 1.170 133 S CA -0.541 57.783 58.200 0.208 0.000 1.008 133 S CB 1.794 65.042 63.200 0.080 0.000 1.026 133 S HN 0.926 nan 8.310 nan 0.000 0.541 134 Q N 0.673 120.657 119.800 0.307 0.000 2.878 134 Q HA 0.409 4.744 4.340 -0.009 0.000 0.232 134 Q C -0.586 175.531 176.000 0.196 0.000 0.893 134 Q CA -0.476 55.513 55.803 0.310 0.000 0.742 134 Q CB 0.136 29.126 28.738 0.419 0.000 1.354 134 Q HN 0.769 nan 8.270 nan 0.000 0.466 135 C N 1.766 121.150 119.300 0.140 0.000 2.467 135 C HA 0.101 4.555 4.460 -0.009 0.000 0.279 135 C C 1.117 176.195 174.990 0.147 0.000 1.347 135 C CA 0.189 59.299 59.018 0.153 0.000 1.748 135 C CB -0.289 27.503 27.740 0.087 0.000 1.977 135 C HN 0.762 nan 8.230 nan 0.000 0.501 136 Q N 0.218 120.066 119.800 0.081 0.000 2.332 136 Q HA 0.349 4.683 4.340 -0.009 0.000 0.263 136 Q C 0.859 176.698 176.000 -0.270 0.000 0.979 136 Q CA 0.199 55.927 55.803 -0.125 0.000 0.885 136 Q CB 0.975 29.613 28.738 -0.167 0.000 1.218 136 Q HN 0.488 nan 8.270 nan 0.000 0.405 137 A N 4.867 127.315 122.820 -0.620 0.000 1.871 137 A HA 0.025 4.340 4.320 -0.009 0.000 0.211 137 A C 1.242 178.525 177.584 -0.503 0.000 1.207 137 A CA 0.968 52.383 52.037 -1.037 0.000 0.620 137 A CB -0.044 17.823 19.000 -1.888 0.000 0.860 137 A HN 0.827 nan 8.150 nan 0.000 0.450 138 I N -5.062 115.181 120.570 -0.545 0.000 3.176 138 I HA 0.427 4.592 4.170 -0.009 0.000 0.339 138 I C 0.225 176.144 176.117 -0.331 0.000 1.505 138 I CA -0.328 60.800 61.300 -0.286 0.000 0.969 138 I CB 0.142 38.032 38.000 -0.184 0.000 1.636 138 I HN 0.101 nan 8.210 nan 0.000 0.523 139 H N -0.275 118.783 119.070 -0.020 0.000 2.622 139 H HA 0.163 4.713 4.556 -0.008 0.000 0.269 139 H C 1.938 177.264 175.328 -0.003 0.000 0.977 139 H CA 0.158 56.203 56.048 -0.005 0.000 1.179 139 H CB 0.532 30.295 29.762 0.002 0.000 1.458 139 H HN 0.665 nan 8.280 nan 0.000 0.531 140 C N 2.270 121.621 119.300 0.085 0.000 2.413 140 C HA -0.152 4.303 4.460 -0.009 0.000 0.277 140 C C 2.929 177.907 174.990 -0.020 0.000 1.265 140 C CA 1.244 60.276 59.018 0.024 0.000 1.752 140 C CB -0.715 27.030 27.740 0.007 0.000 1.998 140 C HN 0.634 nan 8.230 nan 0.000 0.489 141 R N 0.925 121.418 120.500 -0.011 0.000 2.293 141 R HA 0.033 4.368 4.340 -0.009 0.000 0.219 141 R C 1.749 178.031 176.300 -0.032 0.000 1.091 141 R CA 1.516 57.591 56.100 -0.042 0.000 1.004 141 R CB -0.559 29.725 30.300 -0.026 0.000 0.865 141 R HN 0.490 nan 8.270 nan 0.000 0.469 142 A N 0.682 123.513 122.820 0.018 0.000 2.251 142 A HA 0.235 4.550 4.320 -0.009 0.000 0.209 142 A C 1.722 179.321 177.584 0.026 0.000 1.187 142 A CA 0.181 52.240 52.037 0.038 0.000 0.823 142 A CB -0.016 19.039 19.000 0.092 0.000 0.846 142 A HN 0.334 nan 8.150 nan 0.000 0.486 143 I N -1.261 119.299 120.570 -0.017 0.000 3.718 143 I HA 0.217 4.381 4.170 -0.009 0.000 0.297 143 I C -0.208 175.823 176.117 -0.143 0.000 1.220 143 I CA 0.306 61.600 61.300 -0.009 0.000 1.381 143 I CB 0.694 38.680 38.000 -0.024 0.000 1.238 143 I HN 0.363 nan 8.210 nan 0.000 0.448 144 L N -2.779 118.255 121.223 -0.316 0.000 2.582 144 L HA 0.660 4.995 4.340 -0.009 0.000 0.257 144 L C -3.191 173.394 176.870 -0.475 0.000 0.974 144 L CA -1.917 52.499 54.840 -0.707 0.000 0.851 144 L CB 0.892 42.588 42.059 -0.604 0.000 1.424 144 L HN -0.288 nan 8.230 nan 0.000 0.412 145 P HA 0.392 nan 4.420 nan 0.000 0.271 145 P C -0.858 176.318 177.300 -0.207 0.000 1.220 145 P CA -0.253 62.677 63.100 -0.283 0.000 0.768 145 P CB 0.593 32.141 31.700 -0.252 0.000 0.848 146 C N 0.816 120.036 119.300 -0.133 0.000 3.306 146 C HA 0.411 4.866 4.460 -0.009 0.000 0.335 146 C C -0.768 174.191 174.990 -0.052 0.000 1.382 146 C CA -0.934 58.027 59.018 -0.094 0.000 1.254 146 C CB 0.864 28.543 27.740 -0.101 0.000 1.555 146 C HN 0.427 nan 8.230 nan 0.000 0.463 147 Q N 1.251 121.032 119.800 -0.031 0.000 2.452 147 Q HA 0.214 4.549 4.340 -0.009 0.000 0.230 147 Q C -0.707 175.298 176.000 0.008 0.000 1.180 147 Q CA 0.337 56.134 55.803 -0.009 0.000 0.914 147 Q CB 0.338 29.073 28.738 -0.004 0.000 1.408 147 Q HN 0.624 nan 8.270 nan 0.000 0.520 148 D N 2.488 122.901 120.400 0.022 0.000 2.631 148 D HA 0.072 4.706 4.640 -0.009 0.000 0.227 148 D C -1.051 175.316 176.300 0.112 0.000 1.146 148 D CA 0.183 54.218 54.000 0.060 0.000 1.009 148 D CB 0.248 41.074 40.800 0.044 0.000 1.057 148 D HN 0.304 nan 8.370 nan 0.000 0.509 149 T N 1.063 115.675 114.554 0.096 0.000 2.993 149 T HA 0.381 4.725 4.350 -0.009 0.000 0.312 149 T C -2.420 172.301 174.700 0.034 0.000 1.115 149 T CA -1.576 60.565 62.100 0.067 0.000 1.027 149 T CB 2.007 70.886 68.868 0.018 0.000 1.116 149 T HN -0.085 nan 8.240 nan 0.000 0.464 150 P HA 0.066 nan 4.420 nan 0.000 0.245 150 P C 1.207 178.462 177.300 -0.076 0.000 1.212 150 P CA 0.303 63.382 63.100 -0.035 0.000 0.774 150 P CB -0.069 31.488 31.700 -0.239 0.000 0.999 151 S N -1.589 114.060 115.700 -0.086 0.000 2.515 151 S HA 0.039 4.504 4.470 -0.009 0.000 0.231 151 S C 0.816 175.399 174.600 -0.028 0.000 0.987 151 S CA 0.062 58.225 58.200 -0.060 0.000 0.936 151 S CB -0.774 62.395 63.200 -0.051 0.000 0.766 151 S HN -0.062 nan 8.310 nan 0.000 0.528 152 V N 1.828 121.734 119.914 -0.014 0.000 2.495 152 V HA 0.481 4.596 4.120 -0.009 0.000 0.298 152 V C -0.390 175.705 176.094 0.002 0.000 1.031 152 V CA -0.751 61.547 62.300 -0.002 0.000 0.871 152 V CB 1.766 33.590 31.823 0.002 0.000 0.988 152 V HN 0.255 nan 8.190 nan 0.000 0.432 153 K N 5.611 126.016 120.400 0.009 0.000 2.324 153 K HA 0.826 5.140 4.320 -0.009 0.000 0.253 153 K C -1.207 175.411 176.600 0.031 0.000 0.932 153 K CA -0.645 55.654 56.287 0.019 0.000 0.799 153 K CB 2.435 34.956 32.500 0.034 0.000 1.154 153 K HN 0.649 nan 8.250 nan 0.000 0.425 154 L N -1.353 119.895 121.223 0.041 0.000 2.376 154 L HA 0.660 4.995 4.340 -0.009 0.000 0.258 154 L C -0.054 176.868 176.870 0.086 0.000 1.013 154 L CA -0.985 53.889 54.840 0.057 0.000 0.822 154 L CB 1.805 43.885 42.059 0.035 0.000 1.388 154 L HN 0.590 nan 8.230 nan 0.000 0.413 155 T N -1.487 113.134 114.554 0.112 0.000 2.881 155 T HA 0.712 5.057 4.350 -0.009 0.000 0.278 155 T C -0.700 174.003 174.700 0.005 0.000 0.982 155 T CA -0.406 61.767 62.100 0.122 0.000 0.989 155 T CB 1.337 70.340 68.868 0.225 0.000 1.058 155 T HN 0.875 nan 8.240 nan 0.000 0.529 156 Y N -1.615 118.600 120.300 -0.142 0.000 2.581 156 Y HA 0.703 5.248 4.550 -0.008 0.000 0.337 156 Y C -0.876 175.002 175.900 -0.038 0.000 1.108 156 Y CA -1.186 56.710 58.100 -0.341 0.000 1.033 156 Y CB 1.055 39.396 38.460 -0.198 0.000 1.318 156 Y HN 1.022 nan 8.280 nan 0.000 0.459 157 T N 0.270 114.994 114.554 0.285 0.000 2.916 157 T HA 0.991 5.335 4.350 -0.009 0.000 0.292 157 T C -0.791 174.217 174.700 0.513 0.000 1.055 157 T CA -0.379 61.974 62.100 0.422 0.000 1.009 157 T CB 1.748 70.908 68.868 0.488 0.000 1.118 157 T HN 1.662 nan 8.240 nan 0.000 0.497 158 A N 1.223 124.312 122.820 0.449 0.000 2.574 158 A HA 0.741 5.055 4.320 -0.009 0.000 0.297 158 A C -1.414 176.361 177.584 0.318 0.000 1.062 158 A CA -1.001 51.223 52.037 0.312 0.000 0.686 158 A CB 1.467 20.674 19.000 0.344 0.000 1.285 158 A HN 0.848 nan 8.150 nan 0.000 0.403 159 E N 0.762 121.069 120.200 0.179 0.000 2.241 159 E HA 0.531 4.876 4.350 -0.009 0.000 0.263 159 E C -1.500 175.194 176.600 0.157 0.000 0.882 159 E CA -0.751 55.751 56.400 0.171 0.000 0.769 159 E CB 2.445 32.211 29.700 0.110 0.000 1.185 159 E HN 0.335 nan 8.360 nan 0.000 0.415 160 V N 2.085 122.139 119.914 0.233 0.000 2.407 160 V HA 0.259 4.374 4.120 -0.009 0.000 0.291 160 V C -0.159 176.053 176.094 0.195 0.000 1.018 160 V CA -0.701 61.721 62.300 0.203 0.000 0.842 160 V CB 1.694 33.672 31.823 0.259 0.000 0.996 160 V HN 0.608 nan 8.190 nan 0.000 0.426 161 S N 4.557 120.329 115.700 0.120 0.000 2.475 161 S HA 0.756 5.221 4.470 -0.009 0.000 0.281 161 S C -0.486 174.194 174.600 0.133 0.000 1.198 161 S CA -0.399 57.866 58.200 0.109 0.000 1.063 161 S CB 0.957 64.192 63.200 0.058 0.000 0.972 161 S HN 1.100 nan 8.310 nan 0.000 0.486 162 V N 2.673 122.693 119.914 0.177 0.000 3.007 162 V HA 0.762 4.877 4.120 -0.009 0.000 0.311 162 V C -3.028 173.183 176.094 0.194 0.000 1.120 162 V CA -2.907 59.523 62.300 0.216 0.000 0.980 162 V CB 1.241 33.219 31.823 0.258 0.000 1.033 162 V HN 0.613 nan 8.190 nan 0.000 0.429 163 P HA 0.076 nan 4.420 nan 0.000 0.263 163 P C 0.546 177.910 177.300 0.106 0.000 1.175 163 P CA 0.250 63.435 63.100 0.142 0.000 0.761 163 P CB 0.317 32.095 31.700 0.130 0.000 0.794 164 K N 2.416 122.863 120.400 0.077 0.000 2.360 164 K HA -0.169 4.146 4.320 -0.009 0.000 0.201 164 K C 0.680 177.310 176.600 0.049 0.000 1.046 164 K CA 1.532 57.858 56.287 0.066 0.000 0.945 164 K CB -0.272 32.251 32.500 0.039 0.000 0.750 164 K HN 0.212 nan 8.250 nan 0.000 0.464 165 E N 0.864 121.061 120.200 -0.004 0.000 2.482 165 E HA 0.129 4.474 4.350 -0.009 0.000 0.196 165 E C 0.089 176.586 176.600 -0.172 0.000 1.047 165 E CA 0.412 56.756 56.400 -0.093 0.000 0.869 165 E CB 0.041 29.633 29.700 -0.180 0.000 0.836 165 E HN 0.321 nan 8.360 nan 0.000 0.520 166 L N -0.476 120.703 121.223 -0.074 0.000 2.303 166 L HA 0.549 4.884 4.340 -0.009 0.000 0.266 166 L C -0.403 176.483 176.870 0.027 0.000 1.011 166 L CA -1.326 53.463 54.840 -0.085 0.000 0.818 166 L CB 1.733 43.736 42.059 -0.092 0.000 1.326 166 L HN -0.285 nan 8.230 nan 0.000 0.435 167 V N 0.594 120.442 119.914 -0.109 0.000 2.555 167 V HA 0.664 4.779 4.120 -0.009 0.000 0.302 167 V C 0.013 175.805 176.094 -0.504 0.000 1.038 167 V CA -0.613 61.471 62.300 -0.361 0.000 0.887 167 V CB 1.701 33.397 31.823 -0.212 0.000 0.991 167 V HN 0.854 nan 8.190 nan 0.000 0.434 168 A N 5.695 128.003 122.820 -0.853 0.000 2.312 168 A HA 0.936 5.251 4.320 -0.009 0.000 0.326 168 A C -0.843 176.520 177.584 -0.368 0.000 1.172 168 A CA -0.419 51.352 52.037 -0.444 0.000 0.821 168 A CB 0.663 19.603 19.000 -0.100 0.000 1.166 168 A HN 0.787 nan 8.150 nan 0.000 0.493 169 L N 1.662 122.658 121.223 -0.378 0.000 2.376 169 L HA 0.706 5.041 4.340 -0.009 0.000 0.258 169 L C -0.274 176.242 176.870 -0.590 0.000 1.013 169 L CA -0.415 54.172 54.840 -0.423 0.000 0.822 169 L CB 2.259 43.980 42.059 -0.563 0.000 1.388 169 L HN 0.737 nan 8.230 nan 0.000 0.413 170 M N -0.074 119.109 119.600 -0.695 0.000 2.716 170 M HA 0.282 4.757 4.480 -0.009 0.000 0.278 170 M C -0.295 175.878 176.300 -0.212 0.000 1.281 170 M CA -0.711 54.272 55.300 -0.528 0.000 0.814 170 M CB 2.474 34.561 32.600 -0.855 0.000 1.719 170 M HN 0.557 nan 8.290 nan 0.000 0.457 171 S N 0.507 116.154 115.700 -0.087 0.000 4.175 171 S HA 0.630 5.095 4.470 -0.009 0.000 0.193 171 S C -0.332 174.255 174.600 -0.021 0.000 1.373 171 S CA -0.287 57.876 58.200 -0.063 0.000 0.908 171 S CB -1.014 62.129 63.200 -0.095 0.000 1.547 171 S HN 0.735 nan 8.310 nan 0.000 0.440 172 A N 2.192 124.995 122.820 -0.029 0.000 2.566 172 A HA 0.607 4.922 4.320 -0.009 0.000 0.290 172 A C -0.973 176.669 177.584 0.096 0.000 1.071 172 A CA -0.953 51.059 52.037 -0.043 0.000 0.658 172 A CB 0.524 19.456 19.000 -0.113 0.000 1.285 172 A HN 0.394 nan 8.150 nan 0.000 0.427 173 I N 1.250 121.878 120.570 0.096 0.000 2.474 173 I HA 0.252 4.417 4.170 -0.009 0.000 0.287 173 I C 0.912 177.132 176.117 0.172 0.000 1.048 173 I CA -0.021 61.357 61.300 0.131 0.000 1.383 173 I CB 0.675 38.727 38.000 0.086 0.000 1.412 173 I HN 0.669 nan 8.210 nan 0.000 0.531 174 R N 3.507 124.105 120.500 0.164 0.000 2.489 174 R HA 0.029 4.363 4.340 -0.009 0.000 0.287 174 R C -0.190 176.094 176.300 -0.027 0.000 1.053 174 R CA 0.158 56.292 56.100 0.057 0.000 1.036 174 R CB 0.337 30.697 30.300 0.100 0.000 0.966 174 R HN 0.467 nan 8.270 nan 0.000 0.432 175 D N 1.708 122.016 120.400 -0.154 0.000 2.891 175 D HA 0.234 4.869 4.640 -0.009 0.000 0.332 175 D C -0.227 176.010 176.300 -0.104 0.000 1.369 175 D CA 0.480 54.428 54.000 -0.087 0.000 0.827 175 D CB 0.405 41.170 40.800 -0.057 0.000 1.141 175 D HN 0.761 nan 8.370 nan 0.000 0.464 176 G N 1.023 109.764 108.800 -0.098 0.000 2.612 176 G HA2 0.072 4.027 3.960 -0.009 0.000 0.686 176 G HA3 0.072 4.027 3.960 -0.009 0.000 0.686 176 G C -0.910 173.905 174.900 -0.141 0.000 1.274 176 G CA -0.433 44.615 45.100 -0.085 0.000 0.849 176 G HN 0.377 nan 8.290 nan 0.000 0.595 177 E N -1.575 118.527 120.200 -0.164 0.000 2.343 177 E HA 0.784 5.129 4.350 -0.009 0.000 0.278 177 E C -0.371 176.083 176.600 -0.244 0.000 0.910 177 E CA -0.424 55.778 56.400 -0.331 0.000 0.757 177 E CB 2.255 31.643 29.700 -0.519 0.000 1.218 177 E HN 1.356 nan 8.360 nan 0.000 0.435 178 T N -0.726 113.676 114.554 -0.253 0.000 2.896 178 T HA 0.584 4.929 4.350 -0.009 0.000 0.297 178 T C -2.859 171.753 174.700 -0.147 0.000 1.108 178 T CA -2.365 59.641 62.100 -0.156 0.000 1.004 178 T CB 1.366 70.177 68.868 -0.096 0.000 1.159 178 T HN 0.244 nan 8.240 nan 0.000 0.499 179 P HA 0.178 nan 4.420 nan 0.000 0.267 179 P C -0.581 176.688 177.300 -0.052 0.000 1.200 179 P CA -0.112 62.949 63.100 -0.065 0.000 0.772 179 P CB 0.272 31.949 31.700 -0.039 0.000 0.855 180 D N 3.500 123.880 120.400 -0.034 0.000 2.338 180 D HA 0.059 4.694 4.640 -0.009 0.000 0.255 180 D C -1.443 174.851 176.300 -0.010 0.000 1.237 180 D CA -1.938 52.052 54.000 -0.017 0.000 0.883 180 D CB 0.329 41.128 40.800 -0.001 0.000 1.087 180 D HN 0.101 nan 8.370 nan 0.000 0.485 181 P HA -0.157 nan 4.420 nan 0.000 0.219 181 P C 0.512 177.812 177.300 -0.001 0.000 1.144 181 P CA 1.067 64.164 63.100 -0.005 0.000 0.806 181 P CB 0.104 31.802 31.700 -0.003 0.000 0.771 182 E N -1.447 118.754 120.200 0.001 0.000 2.569 182 E HA 0.134 4.479 4.350 -0.009 0.000 0.205 182 E C -0.392 176.211 176.600 0.005 0.000 1.006 182 E CA -0.250 56.151 56.400 0.003 0.000 0.985 182 E CB 0.003 29.705 29.700 0.003 0.000 1.060 182 E HN -0.080 nan 8.360 nan 0.000 0.460 183 D N 0.948 121.352 120.400 0.006 0.000 2.127 183 D HA 0.023 4.658 4.640 -0.009 0.000 0.167 183 D C -2.360 173.947 176.300 0.010 0.000 1.210 183 D CA -1.081 52.926 54.000 0.011 0.000 0.976 183 D CB 1.610 42.420 40.800 0.016 0.000 1.975 183 D HN -0.114 nan 8.370 nan 0.000 0.527 184 P HA -0.040 nan 4.420 nan 0.000 0.234 184 P C 0.876 178.183 177.300 0.013 0.000 1.167 184 P CA 0.424 63.529 63.100 0.007 0.000 0.763 184 P CB 0.110 31.814 31.700 0.006 0.000 0.835 185 S N -1.658 114.055 115.700 0.021 0.000 2.605 185 S HA 0.178 4.643 4.470 -0.009 0.000 0.217 185 S C 0.784 175.409 174.600 0.041 0.000 0.958 185 S CA -0.498 57.721 58.200 0.032 0.000 0.919 185 S CB -0.281 62.941 63.200 0.037 0.000 0.780 185 S HN 0.059 nan 8.310 nan 0.000 0.507 186 R N 0.181 120.701 120.500 0.033 0.000 2.807 186 R HA 0.610 4.944 4.340 -0.009 0.000 0.276 186 R C -1.091 175.217 176.300 0.013 0.000 0.979 186 R CA -0.763 55.363 56.100 0.043 0.000 0.928 186 R CB 1.681 32.011 30.300 0.050 0.000 1.191 186 R HN 0.104 nan 8.270 nan 0.000 0.471 187 K N 1.359 121.768 120.400 0.015 0.000 2.267 187 K HA 0.527 4.842 4.320 -0.009 0.000 0.246 187 K C -0.783 175.776 176.600 -0.067 0.000 0.954 187 K CA -0.653 55.584 56.287 -0.084 0.000 0.824 187 K CB 1.825 34.222 32.500 -0.171 0.000 1.167 187 K HN 0.380 nan 8.250 nan 0.000 0.431 188 I N 3.005 123.483 120.570 -0.153 0.000 2.378 188 I HA 0.264 4.429 4.170 -0.009 0.000 0.291 188 I C -1.038 174.947 176.117 -0.220 0.000 0.992 188 I CA -0.714 60.542 61.300 -0.073 0.000 1.154 188 I CB 0.812 38.789 38.000 -0.038 0.000 1.315 188 I HN 0.466 nan 8.210 nan 0.000 0.448 189 Y N 5.438 125.733 120.300 -0.009 0.000 2.387 189 Y HA 0.491 5.036 4.550 -0.009 0.000 0.336 189 Y C -0.013 175.706 175.900 -0.301 0.000 1.067 189 Y CA -0.573 57.429 58.100 -0.163 0.000 1.114 189 Y CB 1.607 40.016 38.460 -0.084 0.000 1.208 189 Y HN 0.384 nan 8.280 nan 0.000 0.458 190 K N 2.506 122.649 120.400 -0.429 0.000 2.281 190 K HA 0.732 5.047 4.320 -0.009 0.000 0.242 190 K C -1.759 174.382 176.600 -0.765 0.000 0.971 190 K CA -0.762 55.317 56.287 -0.347 0.000 0.834 190 K CB 1.821 34.246 32.500 -0.124 0.000 1.181 190 K HN 0.405 nan 8.250 nan 0.000 0.435 191 F N 0.996 121.014 119.950 0.113 0.000 2.641 191 F HA 0.487 5.009 4.527 -0.008 0.000 0.308 191 F C -1.049 174.767 175.800 0.028 0.000 1.105 191 F CA -1.005 57.037 58.000 0.071 0.000 0.964 191 F CB 1.490 40.552 39.000 0.104 0.000 1.294 191 F HN 0.277 nan 8.300 nan 0.000 0.442 192 I N 2.505 123.145 120.570 0.117 0.000 2.512 192 I HA 0.508 4.673 4.170 -0.009 0.000 0.287 192 I C -1.487 174.538 176.117 -0.153 0.000 1.069 192 I CA -0.443 60.850 61.300 -0.011 0.000 1.056 192 I CB 1.725 39.740 38.000 0.024 0.000 1.229 192 I HN 0.572 nan 8.210 nan 0.000 0.429 193 Q N 6.375 125.956 119.800 -0.365 0.000 2.425 193 Q HA 0.451 4.785 4.340 -0.009 0.000 0.254 193 Q C -0.447 175.470 176.000 -0.137 0.000 1.032 193 Q CA -0.031 55.564 55.803 -0.347 0.000 0.798 193 Q CB 1.391 29.671 28.738 -0.763 0.000 1.210 193 Q HN 0.678 nan 8.270 nan 0.000 0.491 194 K N 1.862 122.226 120.400 -0.061 0.000 2.393 194 K HA 0.189 4.503 4.320 -0.009 0.000 0.193 194 K C -0.218 176.341 176.600 -0.068 0.000 1.026 194 K CA 0.139 56.399 56.287 -0.045 0.000 1.064 194 K CB 0.777 33.242 32.500 -0.059 0.000 0.833 194 K HN 0.317 nan 8.250 nan 0.000 0.521 195 V N 3.429 123.313 119.914 -0.051 0.000 2.439 195 V HA 0.184 4.299 4.120 -0.009 0.000 0.282 195 V C -2.406 173.717 176.094 0.048 0.000 1.039 195 V CA -2.368 59.873 62.300 -0.099 0.000 0.913 195 V CB 1.187 32.804 31.823 -0.344 0.000 0.983 195 V HN -0.021 nan 8.190 nan 0.000 0.460 196 P HA 0.358 nan 4.420 nan 0.000 0.271 196 P C -0.676 176.711 177.300 0.146 0.000 1.216 196 P CA 0.142 63.291 63.100 0.080 0.000 0.771 196 P CB 0.407 32.134 31.700 0.046 0.000 0.864 197 I N 0.411 121.050 120.570 0.115 0.000 2.969 197 I HA 0.714 4.879 4.170 -0.009 0.000 0.307 197 I C -2.808 173.290 176.117 -0.031 0.000 1.149 197 I CA -3.462 57.875 61.300 0.061 0.000 1.008 197 I CB 2.551 40.582 38.000 0.051 0.000 1.232 197 I HN 0.063 nan 8.210 nan 0.000 0.435 198 P HA 0.067 nan 4.420 nan 0.000 0.274 198 P C 0.823 178.010 177.300 -0.189 0.000 1.231 198 P CA -0.367 62.646 63.100 -0.145 0.000 0.790 198 P CB 1.034 32.618 31.700 -0.195 0.000 0.951 199 C N 0.664 119.926 119.300 -0.064 0.000 2.432 199 C HA -0.120 4.335 4.460 -0.009 0.000 0.282 199 C C 2.589 177.554 174.990 -0.042 0.000 1.388 199 C CA 0.389 59.367 59.018 -0.066 0.000 1.777 199 C CB -2.590 25.130 27.740 -0.032 0.000 1.882 199 C HN 0.637 nan 8.230 nan 0.000 0.520 200 Y N 1.017 121.342 120.300 0.042 0.000 2.569 200 Y HA 0.191 4.736 4.550 -0.007 0.000 0.293 200 Y C 1.743 177.633 175.900 -0.018 0.000 1.144 200 Y CA 0.706 58.838 58.100 0.053 0.000 1.321 200 Y CB -0.887 37.689 38.460 0.194 0.000 0.982 200 Y HN 0.294 nan 8.280 nan 0.000 0.558 201 L N 0.832 121.817 121.223 -0.398 0.000 2.607 201 L HA 0.245 4.580 4.340 -0.009 0.000 0.228 201 L C 0.342 177.091 176.870 -0.203 0.000 1.123 201 L CA -0.185 54.453 54.840 -0.337 0.000 0.890 201 L CB 0.004 41.794 42.059 -0.448 0.000 1.103 201 L HN 0.148 nan 8.230 nan 0.000 0.468 202 I N 1.123 121.581 120.570 -0.186 0.000 2.533 202 I HA 0.189 4.354 4.170 -0.009 0.000 0.284 202 I C 0.451 176.448 176.117 -0.200 0.000 1.109 202 I CA 0.135 61.288 61.300 -0.246 0.000 1.412 202 I CB 0.792 38.567 38.000 -0.374 0.000 1.396 202 I HN 0.049 nan 8.210 nan 0.000 0.543 203 A N 7.122 129.827 122.820 -0.192 0.000 2.539 203 A HA 0.894 5.209 4.320 -0.009 0.000 0.296 203 A C -1.554 175.972 177.584 -0.097 0.000 1.073 203 A CA -0.502 51.437 52.037 -0.164 0.000 0.700 203 A CB 1.992 20.760 19.000 -0.387 0.000 1.296 203 A HN 0.551 nan 8.150 nan 0.000 0.405 204 L N 1.291 122.525 121.223 0.018 0.000 2.493 204 L HA 0.793 5.128 4.340 -0.009 0.000 0.265 204 L C -1.562 175.317 176.870 0.016 0.000 0.954 204 L CA -0.508 54.290 54.840 -0.070 0.000 0.844 204 L CB 1.930 43.905 42.059 -0.140 0.000 1.302 204 L HN 1.070 nan 8.230 nan 0.000 0.405 205 V N 5.645 125.489 119.914 -0.118 0.000 2.735 205 V HA 0.867 4.982 4.120 -0.009 0.000 0.310 205 V C -1.568 174.329 176.094 -0.328 0.000 1.061 205 V CA -0.337 61.824 62.300 -0.232 0.000 0.913 205 V CB 2.351 33.952 31.823 -0.370 0.000 1.005 205 V HN 0.597 nan 8.190 nan 0.000 0.428 206 V N 6.125 125.819 119.914 -0.367 0.000 2.525 206 V HA 1.010 5.125 4.120 -0.009 0.000 0.299 206 V C 0.403 176.251 176.094 -0.409 0.000 1.034 206 V CA 0.495 62.638 62.300 -0.260 0.000 0.863 206 V CB 1.024 32.848 31.823 0.002 0.000 0.999 206 V HN 1.342 nan 8.190 nan 0.000 0.423 207 G N 2.846 111.406 108.800 -0.401 0.000 2.488 207 G HA2 0.606 4.561 3.960 -0.009 0.000 0.301 207 G HA3 0.606 4.561 3.960 -0.009 0.000 0.301 207 G C -0.945 173.867 174.900 -0.147 0.000 1.339 207 G CA -0.088 44.795 45.100 -0.363 0.000 0.803 207 G HN 1.019 nan 8.290 nan 0.000 0.482 208 A N 0.446 123.271 122.820 0.008 0.000 2.990 208 A HA 0.626 4.941 4.320 -0.009 0.000 0.282 208 A C 0.086 177.735 177.584 0.107 0.000 1.688 208 A CA 0.006 52.063 52.037 0.033 0.000 1.391 208 A CB -1.018 18.062 19.000 0.135 0.000 1.112 208 A HN 0.504 nan 8.150 nan 0.000 0.588 209 L N 1.416 122.697 121.223 0.098 0.000 2.322 209 L HA 0.499 4.834 4.340 -0.009 0.000 0.279 209 L C 0.344 177.371 176.870 0.262 0.000 1.036 209 L CA -0.310 54.654 54.840 0.206 0.000 0.807 209 L CB 1.609 43.795 42.059 0.211 0.000 1.226 209 L HN 0.596 nan 8.230 nan 0.000 0.433 210 E N 0.918 121.251 120.200 0.222 0.000 2.320 210 E HA 0.614 4.959 4.350 -0.009 0.000 0.264 210 E C -1.155 175.378 176.600 -0.111 0.000 0.923 210 E CA -0.694 55.754 56.400 0.081 0.000 0.796 210 E CB 2.483 32.202 29.700 0.032 0.000 1.262 210 E HN 0.631 nan 8.360 nan 0.000 0.428 211 S N 0.910 116.353 115.700 -0.429 0.000 2.570 211 S HA 0.728 5.193 4.470 -0.009 0.000 0.286 211 S C -0.713 173.639 174.600 -0.413 0.000 1.099 211 S CA -1.009 56.725 58.200 -0.776 0.000 0.913 211 S CB 2.392 64.562 63.200 -1.717 0.000 1.085 211 S HN 0.554 nan 8.310 nan 0.000 0.480 212 R N 0.682 120.983 120.500 -0.332 0.000 2.621 212 R HA 0.424 4.759 4.340 -0.009 0.000 0.284 212 R C -1.193 175.019 176.300 -0.147 0.000 0.998 212 R CA -0.494 55.499 56.100 -0.179 0.000 0.895 212 R CB 1.813 32.061 30.300 -0.087 0.000 1.195 212 R HN 0.855 nan 8.270 nan 0.000 0.450 213 Q N 4.043 123.786 119.800 -0.095 0.000 2.314 213 Q HA 0.256 4.591 4.340 -0.009 0.000 0.258 213 Q C 0.320 176.317 176.000 -0.005 0.000 0.954 213 Q CA 0.041 55.815 55.803 -0.048 0.000 0.890 213 Q CB 0.955 29.677 28.738 -0.027 0.000 1.210 213 Q HN 0.779 nan 8.270 nan 0.000 0.410 214 I N -0.133 120.452 120.570 0.025 0.000 4.338 214 I HA 0.615 4.780 4.170 -0.009 0.000 0.329 214 I C 0.384 176.536 176.117 0.058 0.000 1.378 214 I CA -0.307 61.023 61.300 0.050 0.000 1.170 214 I CB 1.023 39.072 38.000 0.081 0.000 1.206 214 I HN 0.531 nan 8.210 nan 0.000 0.432 215 G N 1.420 110.255 108.800 0.058 0.000 2.608 215 G HA2 0.431 4.386 3.960 -0.009 0.000 0.291 215 G HA3 0.431 4.386 3.960 -0.009 0.000 0.291 215 G C -2.706 172.229 174.900 0.059 0.000 1.425 215 G CA -0.495 44.640 45.100 0.059 0.000 0.787 215 G HN -0.245 nan 8.290 nan 0.000 0.484 216 P HA -0.052 nan 4.420 nan 0.000 0.220 216 P C 0.878 178.223 177.300 0.076 0.000 1.148 216 P CA 0.934 64.069 63.100 0.058 0.000 0.803 216 P CB 0.205 31.937 31.700 0.053 0.000 0.782 217 R N -1.752 118.802 120.500 0.089 0.000 2.659 217 R HA 0.390 4.724 4.340 -0.009 0.000 0.418 217 R C -0.710 175.677 176.300 0.145 0.000 1.076 217 R CA -0.300 55.873 56.100 0.121 0.000 1.093 217 R CB -0.184 30.197 30.300 0.135 0.000 1.400 217 R HN -0.181 nan 8.270 nan 0.000 0.583 218 T N 1.552 116.179 114.554 0.123 0.000 3.011 218 T HA 0.417 4.762 4.350 -0.009 0.000 0.303 218 T C -1.259 173.490 174.700 0.081 0.000 0.997 218 T CA -0.588 61.591 62.100 0.131 0.000 1.007 218 T CB 1.857 70.824 68.868 0.165 0.000 1.017 218 T HN -0.046 nan 8.240 nan 0.000 0.443 219 L N 2.802 124.065 121.223 0.068 0.000 2.331 219 L HA 0.710 5.044 4.340 -0.009 0.000 0.275 219 L C -0.041 176.804 176.870 -0.042 0.000 1.022 219 L CA -0.935 53.868 54.840 -0.060 0.000 0.812 219 L CB 1.707 43.641 42.059 -0.208 0.000 1.257 219 L HN 0.476 nan 8.230 nan 0.000 0.435 220 V N 2.329 122.184 119.914 -0.099 0.000 2.472 220 V HA 0.539 4.654 4.120 -0.009 0.000 0.290 220 V C -1.431 174.570 176.094 -0.156 0.000 1.037 220 V CA -0.380 61.919 62.300 -0.001 0.000 0.908 220 V CB 1.389 33.291 31.823 0.131 0.000 0.985 220 V HN 0.731 nan 8.190 nan 0.000 0.454 221 W N 4.984 126.296 121.300 0.020 0.000 2.587 221 W HA 0.781 5.436 4.660 -0.008 0.000 0.324 221 W C 0.080 176.600 176.519 0.002 0.000 1.040 221 W CA -0.008 57.338 57.345 0.002 0.000 1.222 221 W CB 2.154 31.592 29.460 -0.036 0.000 1.381 221 W HN 0.837 nan 8.180 nan 0.000 0.483 222 S N 0.052 115.893 115.700 0.235 0.000 2.703 222 S HA 0.416 4.881 4.470 -0.009 0.000 0.273 222 S C -0.898 173.802 174.600 0.167 0.000 1.178 222 S CA -1.282 57.019 58.200 0.169 0.000 0.838 222 S CB 1.316 64.585 63.200 0.115 0.000 1.178 222 S HN 0.468 nan 8.310 nan 0.000 0.494 223 E N 0.789 121.077 120.200 0.146 0.000 2.422 223 E HA 0.133 4.478 4.350 -0.009 0.000 0.260 223 E C 0.856 177.511 176.600 0.092 0.000 1.108 223 E CA -0.239 56.240 56.400 0.132 0.000 0.943 223 E CB 0.548 30.315 29.700 0.112 0.000 0.961 223 E HN 0.640 nan 8.360 nan 0.000 0.443 224 K N 1.805 122.255 120.400 0.084 0.000 2.074 224 K HA -0.268 4.047 4.320 -0.009 0.000 0.209 224 K C 1.386 178.013 176.600 0.044 0.000 1.048 224 K CA 1.894 58.217 56.287 0.059 0.000 0.926 224 K CB 0.091 32.624 32.500 0.056 0.000 0.713 224 K HN 0.350 nan 8.250 nan 0.000 0.444 225 E N 0.210 120.435 120.200 0.043 0.000 2.209 225 E HA -0.187 4.158 4.350 -0.009 0.000 0.196 225 E C 1.687 178.303 176.600 0.026 0.000 0.993 225 E CA 1.177 57.594 56.400 0.029 0.000 0.819 225 E CB 0.058 29.774 29.700 0.027 0.000 0.745 225 E HN 0.314 nan 8.360 nan 0.000 0.477 226 Q N -0.932 118.890 119.800 0.036 0.000 2.356 226 Q HA 0.125 4.459 4.340 -0.009 0.000 0.205 226 Q C 1.748 177.774 176.000 0.044 0.000 0.901 226 Q CA 0.055 55.882 55.803 0.039 0.000 0.938 226 Q CB 0.521 29.288 28.738 0.049 0.000 1.081 226 Q HN 0.108 nan 8.270 nan 0.000 0.517 227 V N 0.676 120.614 119.914 0.040 0.000 2.295 227 V HA -0.275 3.840 4.120 -0.009 0.000 0.246 227 V C 2.172 178.283 176.094 0.027 0.000 1.049 227 V CA 2.205 64.526 62.300 0.035 0.000 1.024 227 V CB -0.302 31.528 31.823 0.013 0.000 0.648 227 V HN 0.467 nan 8.190 nan 0.000 0.447 228 E N 0.195 120.405 120.200 0.016 0.000 2.051 228 E HA -0.282 4.063 4.350 -0.009 0.000 0.192 228 E C 2.319 178.930 176.600 0.018 0.000 0.991 228 E CA 1.552 57.960 56.400 0.013 0.000 0.799 228 E CB -0.093 29.606 29.700 -0.002 0.000 0.748 228 E HN 0.528 nan 8.360 nan 0.000 0.449 229 K N -0.026 120.376 120.400 0.003 0.000 2.097 229 K HA -0.104 4.211 4.320 -0.009 0.000 0.206 229 K C 2.190 178.766 176.600 -0.039 0.000 1.049 229 K CA 1.554 57.836 56.287 -0.009 0.000 0.933 229 K CB 0.033 32.522 32.500 -0.019 0.000 0.717 229 K HN 0.008 nan 8.250 nan 0.000 0.442 230 S N 0.451 116.133 115.700 -0.030 0.000 2.383 230 S HA -0.117 4.347 4.470 -0.009 0.000 0.227 230 S C 2.001 176.580 174.600 -0.035 0.000 1.026 230 S CA 1.060 59.216 58.200 -0.072 0.000 0.981 230 S CB -0.184 63.127 63.200 0.185 0.000 0.818 230 S HN 0.493 nan 8.310 nan 0.000 0.472 231 A N 0.518 123.371 122.820 0.054 0.000 1.933 231 A HA -0.116 4.198 4.320 -0.009 0.000 0.218 231 A C 1.970 179.593 177.584 0.065 0.000 1.175 231 A CA 1.505 53.592 52.037 0.083 0.000 0.628 231 A CB -0.821 18.219 19.000 0.067 0.000 0.814 231 A HN 0.585 nan 8.150 nan 0.000 0.444 232 Y N 0.258 120.513 120.300 -0.075 0.000 2.184 232 Y HA -0.092 4.453 4.550 -0.009 0.000 0.290 232 Y C 2.321 178.137 175.900 -0.140 0.000 1.129 232 Y CA 2.083 60.137 58.100 -0.077 0.000 1.144 232 Y CB -0.334 38.081 38.460 -0.075 0.000 0.995 232 Y HN 0.372 nan 8.280 nan 0.000 0.513 233 E N -0.082 119.974 120.200 -0.239 0.000 2.130 233 E HA -0.199 4.146 4.350 -0.009 0.000 0.196 233 E C 0.830 177.124 176.600 -0.511 0.000 0.998 233 E CA 1.726 57.805 56.400 -0.536 0.000 0.806 233 E CB -0.385 28.760 29.700 -0.925 0.000 0.738 233 E HN 0.457 nan 8.360 nan 0.000 0.459 234 F N -0.346 119.611 119.950 0.012 0.000 2.684 234 F HA 0.246 4.768 4.527 -0.009 0.000 0.298 234 F C 1.659 177.467 175.800 0.014 0.000 1.120 234 F CA 0.133 58.156 58.000 0.038 0.000 1.332 234 F CB -0.247 38.801 39.000 0.081 0.000 0.986 234 F HN -0.022 nan 8.300 nan 0.000 0.524 235 S N -1.004 114.716 115.700 0.033 0.000 2.474 235 S HA -0.135 4.329 4.470 -0.009 0.000 0.235 235 S C 1.312 175.932 174.600 0.035 0.000 0.997 235 S CA 0.809 59.016 58.200 0.012 0.000 0.949 235 S CB -0.418 62.723 63.200 -0.098 0.000 0.766 235 S HN 0.510 nan 8.310 nan 0.000 0.517 236 E N 0.968 121.201 120.200 0.055 0.000 2.489 236 E HA 0.065 4.409 4.350 -0.009 0.000 0.193 236 E C 1.312 177.961 176.600 0.082 0.000 1.057 236 E CA 0.450 56.885 56.400 0.058 0.000 0.866 236 E CB -0.225 29.519 29.700 0.073 0.000 0.916 236 E HN 0.510 nan 8.360 nan 0.000 0.500 237 T N 1.182 115.810 114.554 0.123 0.000 2.684 237 T HA -0.233 4.112 4.350 -0.009 0.000 0.267 237 T C 1.811 176.540 174.700 0.049 0.000 1.036 237 T CA 1.718 63.891 62.100 0.121 0.000 1.148 237 T CB -0.119 68.872 68.868 0.205 0.000 0.863 237 T HN 0.174 nan 8.240 nan 0.000 0.436 238 E N 1.200 121.431 120.200 0.051 0.000 2.110 238 E HA -0.076 4.269 4.350 -0.009 0.000 0.193 238 E C 2.337 178.936 176.600 -0.001 0.000 0.988 238 E CA 1.322 57.733 56.400 0.019 0.000 0.804 238 E CB -0.479 29.241 29.700 0.032 0.000 0.745 238 E HN 0.340 nan 8.360 nan 0.000 0.458 239 S N -0.112 115.590 115.700 0.002 0.000 2.370 239 S HA -0.160 4.305 4.470 -0.009 0.000 0.226 239 S C 1.942 176.527 174.600 -0.024 0.000 1.033 239 S CA 1.574 59.765 58.200 -0.015 0.000 1.011 239 S CB -0.274 62.912 63.200 -0.023 0.000 0.852 239 S HN 0.334 nan 8.310 nan 0.000 0.457 240 M N 0.645 120.236 119.600 -0.015 0.000 2.132 240 M HA -0.048 4.427 4.480 -0.009 0.000 0.263 240 M C 2.074 178.349 176.300 -0.041 0.000 1.065 240 M CA 1.286 56.576 55.300 -0.017 0.000 1.122 240 M CB -0.608 32.002 32.600 0.017 0.000 1.365 240 M HN 0.249 nan 8.290 nan 0.000 0.411 241 L N 0.143 121.321 121.223 -0.076 0.000 2.012 241 L HA -0.271 4.064 4.340 -0.009 0.000 0.210 241 L C 2.667 179.530 176.870 -0.012 0.000 1.073 241 L CA 1.277 56.063 54.840 -0.090 0.000 0.748 241 L CB -0.680 41.262 42.059 -0.195 0.000 0.891 241 L HN 0.271 nan 8.230 nan 0.000 0.431 242 K N 0.154 120.545 120.400 -0.016 0.000 2.032 242 K HA -0.170 4.145 4.320 -0.009 0.000 0.209 242 K C 2.021 178.607 176.600 -0.023 0.000 1.048 242 K CA 1.552 57.839 56.287 -0.000 0.000 0.927 242 K CB -0.484 32.014 32.500 -0.003 0.000 0.712 242 K HN 0.349 nan 8.250 nan 0.000 0.441 243 I N 1.190 121.735 120.570 -0.042 0.000 2.252 243 I HA -0.242 3.923 4.170 -0.009 0.000 0.245 243 I C 2.562 178.609 176.117 -0.118 0.000 1.102 243 I CA 1.049 62.311 61.300 -0.063 0.000 1.385 243 I CB -0.403 37.566 38.000 -0.051 0.000 1.064 243 I HN 0.079 nan 8.210 nan 0.000 0.414 244 A N 0.397 123.133 122.820 -0.141 0.000 1.902 244 A HA -0.226 4.089 4.320 -0.009 0.000 0.217 244 A C 2.231 179.472 177.584 -0.572 0.000 1.181 244 A CA 1.683 53.512 52.037 -0.348 0.000 0.623 244 A CB -0.547 18.317 19.000 -0.227 0.000 0.818 244 A HN 0.445 nan 8.150 nan 0.000 0.443 245 E N -0.752 119.325 120.200 -0.205 0.000 2.150 245 E HA -0.200 4.145 4.350 -0.009 0.000 0.193 245 E C 1.663 178.196 176.600 -0.110 0.000 0.985 245 E CA 1.076 57.455 56.400 -0.035 0.000 0.814 245 E CB -0.172 29.638 29.700 0.184 0.000 0.752 245 E HN 0.713 nan 8.360 nan 0.000 0.466 246 D N 0.197 120.533 120.400 -0.107 0.000 2.144 246 D HA -0.161 4.474 4.640 -0.009 0.000 0.199 246 D C 1.671 177.884 176.300 -0.145 0.000 0.984 246 D CA 0.815 54.760 54.000 -0.091 0.000 0.834 246 D CB 0.166 40.927 40.800 -0.065 0.000 0.955 246 D HN -0.002 nan 8.370 nan 0.000 0.465 247 L N -0.579 120.507 121.223 -0.228 0.000 2.131 247 L HA 0.238 4.573 4.340 -0.009 0.000 0.206 247 L C 2.414 179.098 176.870 -0.311 0.000 1.087 247 L CA 1.748 56.444 54.840 -0.240 0.000 0.767 247 L CB -0.882 41.035 42.059 -0.237 0.000 0.917 247 L HN 0.248 nan 8.230 nan 0.000 0.441 248 G N -2.436 106.027 108.800 -0.561 0.000 2.848 248 G HA2 0.480 4.435 3.960 -0.009 0.000 0.213 248 G HA3 0.480 4.435 3.960 -0.009 0.000 0.213 248 G C 0.624 175.323 174.900 -0.335 0.000 1.101 248 G CA 0.541 45.218 45.100 -0.704 0.000 0.778 248 G HN 0.633 nan 8.290 nan 0.000 0.536 249 G N -0.264 108.449 108.800 -0.145 0.000 2.525 249 G HA2 0.058 4.013 3.960 -0.009 0.000 0.685 249 G HA3 0.058 4.013 3.960 -0.009 0.000 0.685 249 G C -3.081 172.064 174.900 0.409 0.000 1.290 249 G CA -0.743 44.436 45.100 0.132 0.000 0.915 249 G HN 0.164 nan 8.290 nan 0.000 0.548 250 P HA 0.197 nan 4.420 nan 0.000 0.263 250 P C -0.423 177.125 177.300 0.412 0.000 1.175 250 P CA 0.235 63.521 63.100 0.310 0.000 0.761 250 P CB 0.147 31.932 31.700 0.142 0.000 0.794 251 Y N 4.251 124.722 120.300 0.285 0.000 2.537 251 Y HA 0.166 4.711 4.550 -0.009 0.000 0.339 251 Y C 1.237 177.092 175.900 -0.075 0.000 1.066 251 Y CA -0.032 58.095 58.100 0.044 0.000 1.357 251 Y CB 0.339 38.893 38.460 0.156 0.000 1.175 251 Y HN 0.209 nan 8.280 nan 0.000 0.525 252 V N 3.150 122.612 119.914 -0.753 0.000 3.647 252 V HA 0.045 4.160 4.120 -0.009 0.000 0.279 252 V C 0.607 176.205 176.094 -0.827 0.000 1.314 252 V CA 0.178 62.050 62.300 -0.713 0.000 1.125 252 V CB -0.755 30.623 31.823 -0.742 0.000 0.907 252 V HN 0.839 nan 8.190 nan 0.000 0.434 253 W N 1.163 121.983 121.300 -0.801 0.000 3.290 253 W HA 0.646 5.300 4.660 -0.009 0.000 0.287 253 W C 1.898 178.331 176.519 -0.144 0.000 1.288 253 W CA 0.725 57.785 57.345 -0.475 0.000 1.725 253 W CB 0.188 29.306 29.460 -0.570 0.000 1.103 253 W HN 0.499 nan 8.180 nan 0.000 0.670 254 G N 0.580 109.466 108.800 0.144 0.000 4.886 254 G HA2 -0.386 3.569 3.960 -0.009 0.000 0.305 254 G HA3 -0.386 3.569 3.960 -0.009 0.000 0.305 254 G C 0.227 175.381 174.900 0.423 0.000 1.483 254 G CA 0.455 45.709 45.100 0.258 0.000 1.029 254 G HN 0.205 nan 8.290 nan 0.000 0.746 255 Q N 0.059 120.089 119.800 0.384 0.000 2.222 255 Q HA 0.696 5.031 4.340 -0.009 0.000 0.252 255 Q C -1.252 175.015 176.000 0.445 0.000 0.926 255 Q CA -0.739 55.267 55.803 0.339 0.000 0.899 255 Q CB 1.110 29.991 28.738 0.237 0.000 1.250 255 Q HN 0.667 nan 8.270 nan 0.000 0.441 256 Y N 3.133 123.549 120.300 0.192 0.000 2.686 256 Y HA 0.393 4.938 4.550 -0.009 0.000 0.331 256 Y C -1.348 174.619 175.900 0.111 0.000 0.996 256 Y CA -0.767 57.405 58.100 0.119 0.000 1.293 256 Y CB 0.643 39.034 38.460 -0.116 0.000 1.092 256 Y HN 0.649 nan 8.280 nan 0.000 0.524 257 D N 3.911 124.174 120.400 -0.227 0.000 2.326 257 D HA 0.539 5.174 4.640 -0.009 0.000 0.251 257 D C -0.872 175.279 176.300 -0.250 0.000 1.023 257 D CA -0.174 53.792 54.000 -0.057 0.000 0.966 257 D CB 1.926 42.845 40.800 0.199 0.000 1.156 257 D HN 0.507 nan 8.370 nan 0.000 0.494 258 L N 1.146 122.345 121.223 -0.040 0.000 2.365 258 L HA 0.493 4.827 4.340 -0.009 0.000 0.273 258 L C -1.111 175.801 176.870 0.069 0.000 1.000 258 L CA -1.089 53.698 54.840 -0.087 0.000 0.819 258 L CB 1.975 43.942 42.059 -0.154 0.000 1.284 258 L HN 0.096 nan 8.230 nan 0.000 0.418 259 L N 3.731 124.948 121.223 -0.010 0.000 2.349 259 L HA 0.530 4.865 4.340 -0.009 0.000 0.278 259 L C -0.850 175.928 176.870 -0.154 0.000 0.996 259 L CA -0.309 54.503 54.840 -0.047 0.000 0.825 259 L CB 1.856 43.764 42.059 -0.250 0.000 1.243 259 L HN 0.249 nan 8.230 nan 0.000 0.412 260 V N 6.612 126.496 119.914 -0.049 0.000 2.368 260 V HA 0.301 4.416 4.120 -0.009 0.000 0.266 260 V C 0.519 176.514 176.094 -0.165 0.000 1.045 260 V CA -0.302 61.964 62.300 -0.057 0.000 0.899 260 V CB 0.869 32.764 31.823 0.121 0.000 1.006 260 V HN 0.659 nan 8.190 nan 0.000 0.470 261 L N 7.778 128.791 121.223 -0.349 0.000 2.479 261 L HA 0.451 4.786 4.340 -0.009 0.000 0.249 261 L C -1.970 174.708 176.870 -0.320 0.000 1.178 261 L CA -1.327 53.230 54.840 -0.472 0.000 0.811 261 L CB 0.324 41.825 42.059 -0.930 0.000 1.187 261 L HN 0.426 nan 8.230 nan 0.000 0.480 262 P HA 0.136 nan 4.420 nan 0.000 0.273 262 P C -2.221 175.023 177.300 -0.092 0.000 1.250 262 P CA -1.061 61.884 63.100 -0.258 0.000 0.793 262 P CB -0.017 31.477 31.700 -0.343 0.000 1.011 263 P HA -0.150 nan 4.420 nan 0.000 0.221 263 P C 1.125 178.479 177.300 0.089 0.000 1.145 263 P CA 1.492 64.620 63.100 0.047 0.000 0.795 263 P CB -0.350 31.380 31.700 0.050 0.000 0.775 264 S N -2.030 113.751 115.700 0.135 0.000 2.561 264 S HA -0.048 4.417 4.470 -0.009 0.000 0.225 264 S C 0.583 175.317 174.600 0.223 0.000 0.977 264 S CA -0.373 57.947 58.200 0.200 0.000 0.926 264 S CB -1.337 62.038 63.200 0.291 0.000 0.769 264 S HN -0.026 nan 8.310 nan 0.000 0.533 265 F N 5.077 124.996 119.950 -0.052 0.000 2.593 265 F HA 0.205 4.728 4.527 -0.008 0.000 0.393 265 F C -1.540 174.150 175.800 -0.184 0.000 1.037 265 F CA -2.325 55.560 58.000 -0.192 0.000 1.195 265 F CB 0.699 39.483 39.000 -0.360 0.000 1.034 265 F HN 0.035 nan 8.300 nan 0.000 0.552 266 P HA -0.082 nan 4.420 nan 0.000 0.229 266 P C -0.751 175.827 177.300 -1.203 0.000 1.160 266 P CA 1.284 63.783 63.100 -1.003 0.000 0.777 266 P CB 0.075 31.052 31.700 -1.205 0.000 0.814 267 Y N -1.542 118.142 120.300 -1.027 0.000 2.587 267 Y HA 0.556 5.100 4.550 -0.010 0.000 0.337 267 Y C 2.181 177.954 175.900 -0.211 0.000 1.065 267 Y CA -0.635 57.145 58.100 -0.533 0.000 1.126 267 Y CB 0.580 38.794 38.460 -0.410 0.000 1.279 267 Y HN -0.299 nan 8.280 nan 0.000 0.489 268 G N 0.001 108.840 108.800 0.065 0.000 2.402 268 G HA2 0.282 4.237 3.960 -0.009 0.000 0.216 268 G HA3 0.282 4.237 3.960 -0.009 0.000 0.216 268 G C 0.390 175.453 174.900 0.273 0.000 1.162 268 G CA 0.895 46.053 45.100 0.097 0.000 0.777 268 G HN 0.901 nan 8.290 nan 0.000 0.539 269 G N -1.713 107.284 108.800 0.329 0.000 2.684 269 G HA2 0.545 4.500 3.960 -0.009 0.000 0.290 269 G HA3 0.545 4.500 3.960 -0.009 0.000 0.290 269 G C -1.739 173.391 174.900 0.384 0.000 1.425 269 G CA -0.719 44.605 45.100 0.374 0.000 0.822 269 G HN 0.307 nan 8.290 nan 0.000 0.482 270 M N 1.154 120.950 119.600 0.327 0.000 2.277 270 M HA 0.363 4.838 4.480 -0.009 0.000 0.282 270 M C -0.083 176.241 176.300 0.039 0.000 1.074 270 M CA -0.843 54.557 55.300 0.167 0.000 0.954 270 M CB 2.042 34.757 32.600 0.192 0.000 1.672 270 M HN 0.543 nan 8.290 nan 0.000 0.471 271 E N 2.437 122.644 120.200 0.012 0.000 2.424 271 E HA 0.077 4.421 4.350 -0.009 0.000 0.237 271 E C -1.090 175.402 176.600 -0.179 0.000 1.381 271 E CA -0.011 56.383 56.400 -0.010 0.000 1.587 271 E CB -1.070 28.639 29.700 0.014 0.000 1.398 271 E HN 0.835 nan 8.360 nan 0.000 0.439 272 N N 3.434 121.967 118.700 -0.278 0.000 2.411 272 N HA 0.038 4.773 4.740 -0.009 0.000 0.261 272 N C -2.404 172.903 175.510 -0.337 0.000 1.248 272 N CA -0.904 51.923 53.050 -0.372 0.000 0.885 272 N CB 0.376 38.498 38.487 -0.608 0.000 1.062 272 N HN 0.186 nan 8.380 nan 0.000 0.471 273 P HA -0.043 nan 4.420 nan 0.000 0.265 273 P C 0.144 177.290 177.300 -0.256 0.000 1.193 273 P CA -0.054 62.718 63.100 -0.547 0.000 0.765 273 P CB 0.492 31.715 31.700 -0.794 0.000 0.823 274 C N 0.951 120.162 119.300 -0.149 0.000 5.467 274 C HA -0.196 4.259 4.460 -0.009 0.000 0.269 274 C C 0.475 175.424 174.990 -0.069 0.000 1.868 274 C CA 0.621 59.647 59.018 0.012 0.000 1.676 274 C CB -2.359 25.414 27.740 0.055 0.000 2.513 274 C HN 0.639 nan 8.230 nan 0.000 0.533 275 L N 1.234 122.369 121.223 -0.147 0.000 2.440 275 L HA 0.430 4.765 4.340 -0.009 0.000 0.261 275 L C 0.129 176.937 176.870 -0.104 0.000 1.382 275 L CA 0.420 55.191 54.840 -0.114 0.000 0.871 275 L CB 0.597 42.642 42.059 -0.024 0.000 1.052 275 L HN 0.182 nan 8.230 nan 0.000 0.509 276 T N 3.446 117.864 114.554 -0.227 0.000 2.902 276 T HA 0.269 4.613 4.350 -0.009 0.000 0.301 276 T C -0.131 174.633 174.700 0.107 0.000 1.012 276 T CA 0.628 62.675 62.100 -0.088 0.000 1.151 276 T CB -0.057 68.758 68.868 -0.089 0.000 0.946 276 T HN 0.112 nan 8.240 nan 0.000 0.542 277 F N 3.368 123.215 119.950 -0.171 0.000 2.394 277 F HA 0.538 5.060 4.527 -0.009 0.000 0.340 277 F C 0.533 176.168 175.800 -0.276 0.000 1.105 277 F CA -1.616 56.186 58.000 -0.330 0.000 1.124 277 F CB 0.872 39.576 39.000 -0.494 0.000 1.145 277 F HN 0.274 nan 8.300 nan 0.000 0.505 278 V N -0.549 119.247 119.914 -0.196 0.000 2.962 278 V HA 0.648 4.763 4.120 -0.009 0.000 0.313 278 V C -0.271 175.792 176.094 -0.052 0.000 1.099 278 V CA -0.873 61.395 62.300 -0.054 0.000 0.971 278 V CB 1.355 33.122 31.823 -0.094 0.000 1.028 278 V HN 0.746 nan 8.190 nan 0.000 0.430 279 T N 3.310 117.978 114.554 0.191 0.000 2.907 279 T HA 0.416 4.761 4.350 -0.009 0.000 0.298 279 T C -1.200 173.590 174.700 0.151 0.000 1.017 279 T CA -0.971 61.256 62.100 0.211 0.000 1.118 279 T CB 1.254 70.249 68.868 0.212 0.000 0.948 279 T HN 0.845 nan 8.240 nan 0.000 0.531 280 P HA 0.027 nan 4.420 nan 0.000 0.242 280 P C 1.197 178.579 177.300 0.137 0.000 1.197 280 P CA 0.547 63.720 63.100 0.122 0.000 0.765 280 P CB -0.395 31.343 31.700 0.064 0.000 0.936 281 T N -3.181 111.467 114.554 0.156 0.000 3.155 281 T HA 0.009 4.354 4.350 -0.009 0.000 0.264 281 T C 1.637 176.453 174.700 0.193 0.000 1.160 281 T CA 0.385 62.595 62.100 0.184 0.000 1.075 281 T CB -1.013 68.029 68.868 0.290 0.000 0.921 281 T HN 0.085 nan 8.240 nan 0.000 0.533 282 L N -0.091 121.258 121.223 0.210 0.000 2.492 282 L HA 0.290 4.624 4.340 -0.009 0.000 0.223 282 L C 1.089 178.054 176.870 0.158 0.000 1.132 282 L CA 0.375 55.357 54.840 0.238 0.000 0.850 282 L CB -0.316 41.976 42.059 0.388 0.000 0.966 282 L HN 0.325 nan 8.230 nan 0.000 0.454 283 L N 0.771 122.059 121.223 0.108 0.000 2.437 283 L HA 0.152 4.487 4.340 -0.009 0.000 0.243 283 L C 1.669 178.555 176.870 0.027 0.000 1.346 283 L CA -0.432 54.420 54.840 0.019 0.000 1.233 283 L CB 0.108 42.176 42.059 0.015 0.000 1.436 283 L HN 0.086 nan 8.230 nan 0.000 0.416 284 A N 0.717 123.559 122.820 0.036 0.000 2.119 284 A HA 0.181 4.496 4.320 -0.009 0.000 0.217 284 A C 1.951 179.553 177.584 0.031 0.000 1.153 284 A CA 1.070 53.127 52.037 0.035 0.000 0.692 284 A CB -0.175 18.847 19.000 0.037 0.000 0.799 284 A HN 0.782 nan 8.150 nan 0.000 0.458 285 G N -0.261 108.565 108.800 0.044 0.000 2.213 285 G HA2 -0.287 3.668 3.960 -0.009 0.000 0.236 285 G HA3 -0.287 3.668 3.960 -0.009 0.000 0.236 285 G C 0.283 175.280 174.900 0.161 0.000 0.991 285 G CA 0.968 46.108 45.100 0.067 0.000 0.629 285 G HN 0.986 nan 8.290 nan 0.000 0.517 286 D N -0.371 120.109 120.400 0.133 0.000 2.562 286 D HA 0.223 4.858 4.640 -0.009 0.000 0.246 286 D C 0.982 177.331 176.300 0.081 0.000 1.347 286 D CA 0.415 54.502 54.000 0.145 0.000 0.800 286 D CB -0.536 40.310 40.800 0.076 0.000 1.111 286 D HN 0.537 nan 8.370 nan 0.000 0.508 287 K N -0.015 120.412 120.400 0.046 0.000 3.349 287 K HA -0.243 4.072 4.320 -0.009 0.000 0.310 287 K C 1.140 177.791 176.600 0.085 0.000 1.267 287 K CA 1.105 57.407 56.287 0.025 0.000 0.920 287 K CB -2.478 30.001 32.500 -0.035 0.000 1.240 287 K HN 0.341 nan 8.250 nan 0.000 0.453 288 S N 0.349 116.087 115.700 0.064 0.000 2.474 288 S HA -0.046 4.419 4.470 -0.009 0.000 0.235 288 S C 1.314 175.965 174.600 0.085 0.000 0.997 288 S CA 0.699 58.931 58.200 0.053 0.000 0.949 288 S CB -0.073 63.083 63.200 -0.073 0.000 0.766 288 S HN 0.432 nan 8.310 nan 0.000 0.517 289 L N 2.359 123.656 121.223 0.123 0.000 2.791 289 L HA 0.281 4.616 4.340 -0.009 0.000 0.239 289 L C 1.886 178.903 176.870 0.244 0.000 1.203 289 L CA 0.201 55.142 54.840 0.169 0.000 1.002 289 L CB -0.176 41.977 42.059 0.157 0.000 1.295 289 L HN 0.406 nan 8.230 nan 0.000 0.504 290 S N -0.575 115.286 115.700 0.268 0.000 2.547 290 S HA -0.156 4.308 4.470 -0.009 0.000 0.235 290 S C 1.721 176.495 174.600 0.289 0.000 0.980 290 S CA 0.878 59.260 58.200 0.303 0.000 0.941 290 S CB -0.488 62.891 63.200 0.299 0.000 0.763 290 S HN 0.679 nan 8.310 nan 0.000 0.532 291 N N 2.094 120.966 118.700 0.287 0.000 2.309 291 N HA -0.103 4.631 4.740 -0.009 0.000 0.182 291 N C 1.512 177.164 175.510 0.236 0.000 1.018 291 N CA 1.320 54.527 53.050 0.262 0.000 0.876 291 N CB -0.777 37.854 38.487 0.241 0.000 0.972 291 N HN 0.414 nan 8.380 nan 0.000 0.434 292 V N 1.739 121.782 119.914 0.214 0.000 2.332 292 V HA -0.194 3.921 4.120 -0.009 0.000 0.248 292 V C 2.575 178.812 176.094 0.238 0.000 1.055 292 V CA 1.127 63.549 62.300 0.202 0.000 1.038 292 V CB -0.413 31.511 31.823 0.167 0.000 0.651 292 V HN 0.241 nan 8.190 nan 0.000 0.450 293 I N 0.600 121.299 120.570 0.215 0.000 2.286 293 I HA -0.142 4.023 4.170 -0.009 0.000 0.245 293 I C 2.734 178.974 176.117 0.205 0.000 1.104 293 I CA 1.720 63.136 61.300 0.194 0.000 1.397 293 I CB -1.743 36.358 38.000 0.168 0.000 1.072 293 I HN 0.301 nan 8.210 nan 0.000 0.417 294 A N 0.278 123.221 122.820 0.205 0.000 1.908 294 A HA -0.298 4.016 4.320 -0.009 0.000 0.218 294 A C 2.315 180.003 177.584 0.174 0.000 1.181 294 A CA 2.231 54.371 52.037 0.171 0.000 0.627 294 A CB -1.128 17.984 19.000 0.188 0.000 0.818 294 A HN 0.551 nan 8.150 nan 0.000 0.445 295 H N -0.403 118.745 119.070 0.131 0.000 2.299 295 H HA -0.079 4.471 4.556 -0.009 0.000 0.302 295 H C 2.052 177.459 175.328 0.131 0.000 1.078 295 H CA 1.804 57.914 56.048 0.104 0.000 1.323 295 H CB 0.082 29.921 29.762 0.127 0.000 1.381 295 H HN 0.391 nan 8.280 nan 0.000 0.498 296 E N 0.506 120.922 120.200 0.360 0.000 2.077 296 E HA -0.158 4.187 4.350 -0.009 0.000 0.193 296 E C 2.550 179.339 176.600 0.314 0.000 0.989 296 E CA 1.086 57.715 56.400 0.382 0.000 0.800 296 E CB -0.298 29.625 29.700 0.372 0.000 0.746 296 E HN 0.600 nan 8.360 nan 0.000 0.452 297 I N 1.252 121.951 120.570 0.214 0.000 2.163 297 I HA -0.276 3.889 4.170 -0.009 0.000 0.243 297 I C 2.280 178.582 176.117 0.309 0.000 1.085 297 I CA 1.108 62.457 61.300 0.081 0.000 1.347 297 I CB -0.171 37.778 38.000 -0.085 0.000 1.044 297 I HN -0.029 nan 8.210 nan 0.000 0.408 298 S N -0.712 115.123 115.700 0.225 0.000 2.399 298 S HA -0.199 4.266 4.470 -0.009 0.000 0.231 298 S C 1.871 176.655 174.600 0.307 0.000 1.022 298 S CA 0.901 59.258 58.200 0.262 0.000 0.983 298 S CB -0.471 62.750 63.200 0.034 0.000 0.803 298 S HN 0.437 nan 8.310 nan 0.000 0.480 299 H N 1.468 120.637 119.070 0.166 0.000 2.518 299 H HA 0.089 4.640 4.556 -0.009 0.000 0.289 299 H C 2.066 177.458 175.328 0.106 0.000 1.051 299 H CA 0.848 56.969 56.048 0.121 0.000 1.280 299 H CB -0.293 29.518 29.762 0.080 0.000 1.380 299 H HN 0.311 nan 8.280 nan 0.000 0.566 300 S N -0.527 115.307 115.700 0.224 0.000 2.474 300 S HA -0.117 4.348 4.470 -0.009 0.000 0.235 300 S C 1.609 176.133 174.600 -0.127 0.000 0.997 300 S CA 0.506 58.651 58.200 -0.091 0.000 0.949 300 S CB 0.045 63.116 63.200 -0.214 0.000 0.766 300 S HN 0.543 nan 8.310 nan 0.000 0.517 301 W N 1.326 122.750 121.300 0.206 0.000 3.103 301 W HA 0.136 4.791 4.660 -0.009 0.000 0.258 301 W C 0.608 177.175 176.519 0.080 0.000 1.001 301 W CA 0.296 57.716 57.345 0.125 0.000 1.940 301 W CB -1.032 28.481 29.460 0.088 0.000 1.116 301 W HN 0.143 nan 8.180 nan 0.000 0.600 302 T N -0.346 114.429 114.554 0.369 0.000 2.782 302 T HA 0.572 4.917 4.350 -0.009 0.000 0.298 302 T C 0.641 175.516 174.700 0.292 0.000 0.944 302 T CA 0.579 62.828 62.100 0.248 0.000 1.001 302 T CB 0.896 69.913 68.868 0.248 0.000 0.932 302 T HN 0.393 nan 8.240 nan 0.000 0.524 303 G N 4.299 113.220 108.800 0.201 0.000 3.426 303 G HA2 -0.241 3.713 3.960 -0.009 0.000 0.196 303 G HA3 -0.241 3.713 3.960 -0.009 0.000 0.196 303 G C 0.948 175.926 174.900 0.129 0.000 1.763 303 G CA -0.157 45.070 45.100 0.212 0.000 1.210 303 G HN 0.531 nan 8.290 nan 0.000 0.472 304 N N 0.543 119.299 118.700 0.094 0.000 2.395 304 N HA 0.304 5.039 4.740 -0.009 0.000 0.175 304 N C 2.109 177.733 175.510 0.189 0.000 1.029 304 N CA 0.944 54.013 53.050 0.032 0.000 0.897 304 N CB 0.153 38.505 38.487 -0.224 0.000 0.991 304 N HN 0.480 nan 8.380 nan 0.000 0.441 305 L N -0.288 121.005 121.223 0.116 0.000 2.347 305 L HA 0.226 4.561 4.340 -0.009 0.000 0.196 305 L C -0.054 176.734 176.870 -0.137 0.000 1.072 305 L CA 0.334 55.135 54.840 -0.065 0.000 0.817 305 L CB 0.405 42.335 42.059 -0.215 0.000 1.029 305 L HN -0.173 nan 8.230 nan 0.000 0.478 306 V N 0.670 120.516 119.914 -0.113 0.000 2.350 306 V HA 0.279 4.394 4.120 -0.009 0.000 0.276 306 V C -0.260 175.779 176.094 -0.091 0.000 1.028 306 V CA -0.277 61.922 62.300 -0.169 0.000 0.860 306 V CB 1.017 32.640 31.823 -0.333 0.000 0.990 306 V HN 0.176 nan 8.190 nan 0.000 0.453 307 T N 4.123 118.625 114.554 -0.087 0.000 2.885 307 T HA 0.362 4.706 4.350 -0.009 0.000 0.285 307 T C -0.059 174.579 174.700 -0.104 0.000 1.019 307 T CA -0.762 61.317 62.100 -0.034 0.000 1.010 307 T CB 1.267 70.139 68.868 0.007 0.000 1.022 307 T HN 0.813 nan 8.240 nan 0.000 0.466 308 N N 1.687 120.323 118.700 -0.107 0.000 2.454 308 N HA 0.032 4.767 4.740 -0.009 0.000 0.260 308 N C 0.730 176.111 175.510 -0.216 0.000 1.218 308 N CA -0.249 52.706 53.050 -0.159 0.000 0.904 308 N CB 0.824 39.243 38.487 -0.113 0.000 1.065 308 N HN 0.648 nan 8.380 nan 0.000 0.462 309 K N 0.415 120.713 120.400 -0.170 0.000 2.097 309 K HA -0.092 4.222 4.320 -0.009 0.000 0.205 309 K C 0.197 176.689 176.600 -0.180 0.000 1.050 309 K CA 1.302 57.497 56.287 -0.154 0.000 0.938 309 K CB 0.023 32.450 32.500 -0.122 0.000 0.718 309 K HN 0.897 nan 8.250 nan 0.000 0.442 310 T N -5.175 109.303 114.554 -0.126 0.000 2.865 310 T HA 0.200 4.545 4.350 -0.009 0.000 0.294 310 T C 0.063 174.614 174.700 -0.249 0.000 1.119 310 T CA -0.926 61.040 62.100 -0.224 0.000 1.007 310 T CB 0.271 69.147 68.868 0.013 0.000 1.225 310 T HN 0.291 nan 8.240 nan 0.000 0.515 311 W N 0.259 121.587 121.300 0.046 0.000 2.525 311 W HA 0.075 4.729 4.660 -0.011 0.000 0.259 311 W C 1.367 177.910 176.519 0.039 0.000 1.253 311 W CA 0.146 57.492 57.345 0.002 0.000 1.262 311 W CB -0.169 29.223 29.460 -0.114 0.000 1.122 311 W HN 0.713 nan 8.180 nan 0.000 0.607 312 D N -1.415 119.068 120.400 0.138 0.000 2.263 312 D HA -0.137 4.498 4.640 -0.009 0.000 0.208 312 D C 1.360 177.608 176.300 -0.086 0.000 0.971 312 D CA 1.264 55.250 54.000 -0.025 0.000 0.867 312 D CB -0.322 40.357 40.800 -0.201 0.000 0.929 312 D HN 0.320 nan 8.370 nan 0.000 0.492 313 H N -0.966 118.246 119.070 0.237 0.000 2.487 313 H HA 0.062 4.614 4.556 -0.007 0.000 0.290 313 H C 1.120 176.528 175.328 0.134 0.000 1.081 313 H CA -0.389 55.783 56.048 0.206 0.000 1.116 313 H CB -0.185 29.617 29.762 0.065 0.000 1.560 313 H HN 0.070 nan 8.280 nan 0.000 0.548 314 F N 2.345 122.405 119.950 0.183 0.000 2.184 314 F HA -0.282 4.240 4.527 -0.009 0.000 0.301 314 F C 2.342 178.198 175.800 0.094 0.000 1.076 314 F CA 1.392 59.503 58.000 0.184 0.000 1.295 314 F CB -0.275 38.898 39.000 0.290 0.000 1.026 314 F HN 0.375 nan 8.300 nan 0.000 0.494 315 W N 0.670 121.950 121.300 -0.033 0.000 2.374 315 W HA -0.195 4.460 4.660 -0.009 0.000 0.288 315 W C 1.646 178.067 176.519 -0.163 0.000 1.218 315 W CA 1.045 58.275 57.345 -0.191 0.000 1.245 315 W CB -1.550 27.860 29.460 -0.082 0.000 1.126 315 W HN 0.136 nan 8.180 nan 0.000 0.545 316 L N 1.552 122.047 121.223 -1.213 0.000 2.042 316 L HA -0.290 4.045 4.340 -0.009 0.000 0.210 316 L C 2.547 179.233 176.870 -0.308 0.000 1.076 316 L CA 1.949 56.200 54.840 -0.981 0.000 0.749 316 L CB -1.124 40.499 42.059 -0.725 0.000 0.893 316 L HN -0.023 nan 8.230 nan 0.000 0.432 317 N N -0.363 118.192 118.700 -0.242 0.000 2.058 317 N HA -0.170 4.565 4.740 -0.009 0.000 0.191 317 N C 1.839 177.299 175.510 -0.084 0.000 1.037 317 N CA 1.258 54.267 53.050 -0.070 0.000 0.848 317 N CB -0.117 38.370 38.487 0.001 0.000 1.021 317 N HN 0.296 nan 8.380 nan 0.000 0.422 318 E N -0.408 119.563 120.200 -0.382 0.000 2.086 318 E HA 0.084 4.429 4.350 -0.009 0.000 0.190 318 E C 2.086 178.591 176.600 -0.157 0.000 0.975 318 E CA 0.711 56.845 56.400 -0.443 0.000 0.813 318 E CB -0.666 28.261 29.700 -1.289 0.000 0.768 318 E HN 0.377 nan 8.360 nan 0.000 0.457 319 G N 0.966 109.726 108.800 -0.066 0.000 2.446 319 G HA2 -0.276 3.679 3.960 -0.009 0.000 0.217 319 G HA3 -0.276 3.679 3.960 -0.009 0.000 0.217 319 G C 1.268 176.239 174.900 0.118 0.000 1.168 319 G CA 1.136 46.308 45.100 0.120 0.000 0.771 319 G HN 0.318 nan 8.290 nan 0.000 0.551 320 H N -0.255 118.859 119.070 0.074 0.000 2.423 320 H HA 0.041 4.592 4.556 -0.009 0.000 0.297 320 H C 2.891 178.335 175.328 0.194 0.000 1.075 320 H CA 1.619 57.765 56.048 0.163 0.000 1.342 320 H CB -0.032 29.782 29.762 0.087 0.000 1.395 320 H HN 0.280 nan 8.280 nan 0.000 0.530 321 T N -0.257 114.379 114.554 0.137 0.000 2.821 321 T HA -0.118 4.226 4.350 -0.009 0.000 0.267 321 T C 2.266 176.951 174.700 -0.025 0.000 1.046 321 T CA 1.138 63.168 62.100 -0.116 0.000 1.139 321 T CB -0.325 68.136 68.868 -0.679 0.000 0.871 321 T HN 0.098 nan 8.240 nan 0.000 0.454 322 V N 0.506 120.519 119.914 0.166 0.000 2.343 322 V HA -0.173 3.942 4.120 -0.009 0.000 0.247 322 V C 1.988 178.261 176.094 0.300 0.000 1.051 322 V CA 1.586 64.046 62.300 0.267 0.000 1.036 322 V CB -0.673 31.334 31.823 0.306 0.000 0.654 322 V HN 0.520 nan 8.190 nan 0.000 0.451 323 Y N 0.260 120.784 120.300 0.374 0.000 2.145 323 Y HA -0.204 4.341 4.550 -0.009 0.000 0.286 323 Y C 2.244 178.351 175.900 0.345 0.000 1.145 323 Y CA 1.671 60.053 58.100 0.470 0.000 1.148 323 Y CB -0.177 38.526 38.460 0.404 0.000 0.981 323 Y HN 0.119 nan 8.280 nan 0.000 0.507 324 L N 0.231 121.679 121.223 0.375 0.000 2.017 324 L HA -0.248 4.087 4.340 -0.009 0.000 0.208 324 L C 2.618 179.561 176.870 0.122 0.000 1.073 324 L CA 1.987 56.967 54.840 0.233 0.000 0.745 324 L CB -0.779 41.392 42.059 0.187 0.000 0.894 324 L HN 0.345 nan 8.230 nan 0.000 0.432 325 E N 0.704 120.960 120.200 0.093 0.000 2.065 325 E HA -0.299 4.046 4.350 -0.009 0.000 0.201 325 E C 2.298 178.940 176.600 0.069 0.000 1.016 325 E CA 1.736 58.192 56.400 0.093 0.000 0.818 325 E CB -0.019 29.764 29.700 0.140 0.000 0.749 325 E HN 0.415 nan 8.360 nan 0.000 0.453 326 R N -0.830 119.662 120.500 -0.015 0.000 2.115 326 R HA -0.090 4.244 4.340 -0.009 0.000 0.230 326 R C 2.547 178.785 176.300 -0.104 0.000 1.111 326 R CA 1.142 57.175 56.100 -0.113 0.000 0.976 326 R CB -0.323 29.808 30.300 -0.282 0.000 0.870 326 R HN 0.371 nan 8.270 nan 0.000 0.445 327 H N 0.685 119.718 119.070 -0.061 0.000 2.389 327 H HA -0.045 4.506 4.556 -0.009 0.000 0.299 327 H C 2.160 177.497 175.328 0.015 0.000 1.081 327 H CA 1.329 57.358 56.048 -0.032 0.000 1.345 327 H CB -0.047 29.674 29.762 -0.068 0.000 1.393 327 H HN 0.165 nan 8.280 nan 0.000 0.520 328 I N -0.271 120.383 120.570 0.140 0.000 2.179 328 I HA -0.310 3.855 4.170 -0.009 0.000 0.242 328 I C 2.722 178.904 176.117 0.108 0.000 1.088 328 I CA 0.972 62.326 61.300 0.089 0.000 1.357 328 I CB -0.334 37.710 38.000 0.074 0.000 1.051 328 I HN 0.205 nan 8.210 nan 0.000 0.409 329 C N 0.904 120.321 119.300 0.194 0.000 2.413 329 C HA -0.123 4.332 4.460 -0.009 0.000 0.277 329 C C 2.955 178.174 174.990 0.381 0.000 1.265 329 C CA 1.173 60.416 59.018 0.376 0.000 1.752 329 C CB -1.734 26.276 27.740 0.450 0.000 1.998 329 C HN 0.699 nan 8.230 nan 0.000 0.489 330 G N -0.185 108.769 108.800 0.257 0.000 2.408 330 G HA2 -0.151 3.804 3.960 -0.009 0.000 0.217 330 G HA3 -0.151 3.804 3.960 -0.009 0.000 0.217 330 G C 1.845 176.840 174.900 0.159 0.000 1.150 330 G CA 0.302 45.547 45.100 0.242 0.000 0.776 330 G HN 0.462 nan 8.290 nan 0.000 0.542 331 R N -0.118 120.441 120.500 0.098 0.000 2.075 331 R HA 0.129 4.464 4.340 -0.009 0.000 0.232 331 R C 2.609 178.855 176.300 -0.091 0.000 1.126 331 R CA 0.566 56.678 56.100 0.020 0.000 0.963 331 R CB -0.699 29.604 30.300 0.005 0.000 0.858 331 R HN 0.376 nan 8.270 nan 0.000 0.435 332 L N -0.806 120.281 121.223 -0.228 0.000 2.109 332 L HA -0.052 4.283 4.340 -0.009 0.000 0.207 332 L C 1.231 177.628 176.870 -0.788 0.000 1.086 332 L CA 1.162 55.630 54.840 -0.619 0.000 0.760 332 L CB -0.067 41.358 42.059 -1.057 0.000 0.910 332 L HN 0.063 nan 8.230 nan 0.000 0.437 333 F N -0.936 119.013 119.950 -0.002 0.000 2.746 333 F HA 0.489 5.011 4.527 -0.009 0.000 0.320 333 F C 0.971 176.766 175.800 -0.009 0.000 1.097 333 F CA -0.073 57.860 58.000 -0.112 0.000 1.195 333 F CB 0.352 39.081 39.000 -0.453 0.000 1.056 333 F HN -0.018 nan 8.300 nan 0.000 0.562 334 G N 0.928 109.848 108.800 0.200 0.000 2.587 334 G HA2 -0.153 3.801 3.960 -0.009 0.000 0.686 334 G HA3 -0.153 3.801 3.960 -0.009 0.000 0.686 334 G C 0.107 175.153 174.900 0.243 0.000 1.236 334 G CA -0.306 44.902 45.100 0.180 0.000 0.820 334 G HN 0.084 nan 8.290 nan 0.000 0.645 335 E N 0.186 120.504 120.200 0.196 0.000 2.150 335 E HA -0.025 4.320 4.350 -0.009 0.000 0.193 335 E C 2.282 179.035 176.600 0.255 0.000 0.985 335 E CA 2.087 58.624 56.400 0.228 0.000 0.814 335 E CB -0.092 29.717 29.700 0.180 0.000 0.752 335 E HN 0.583 nan 8.360 nan 0.000 0.466 336 K N -0.753 119.768 120.400 0.201 0.000 2.097 336 K HA -0.125 4.189 4.320 -0.009 0.000 0.206 336 K C 1.915 178.700 176.600 0.308 0.000 1.049 336 K CA 1.149 57.557 56.287 0.202 0.000 0.933 336 K CB -0.292 32.293 32.500 0.142 0.000 0.717 336 K HN 0.173 nan 8.250 nan 0.000 0.442 337 F N 2.122 122.155 119.950 0.139 0.000 2.186 337 F HA -0.127 4.396 4.527 -0.008 0.000 0.299 337 F C 2.437 178.359 175.800 0.204 0.000 1.090 337 F CA 1.267 59.342 58.000 0.124 0.000 1.307 337 F CB -0.081 38.958 39.000 0.065 0.000 1.019 337 F HN -0.134 nan 8.300 nan 0.000 0.489 338 R N -0.808 119.799 120.500 0.179 0.000 2.081 338 R HA -0.177 4.157 4.340 -0.009 0.000 0.235 338 R C 2.405 178.704 176.300 -0.001 0.000 1.131 338 R CA 1.820 57.933 56.100 0.020 0.000 0.960 338 R CB -0.649 29.691 30.300 0.067 0.000 0.856 338 R HN 0.409 nan 8.270 nan 0.000 0.436 339 H N -0.984 118.138 119.070 0.086 0.000 2.387 339 H HA -0.172 4.379 4.556 -0.008 0.000 0.299 339 H C 1.939 177.350 175.328 0.139 0.000 1.090 339 H CA 1.713 57.866 56.048 0.175 0.000 1.332 339 H CB -0.189 29.733 29.762 0.265 0.000 1.386 339 H HN 0.248 nan 8.280 nan 0.000 0.516 340 F N 2.186 122.164 119.950 0.048 0.000 2.095 340 F HA -0.234 4.288 4.527 -0.008 0.000 0.298 340 F C 1.921 177.603 175.800 -0.198 0.000 1.104 340 F CA 1.825 59.785 58.000 -0.068 0.000 1.232 340 F CB -0.369 38.573 39.000 -0.098 0.000 0.987 340 F HN 0.046 nan 8.300 nan 0.000 0.475 341 N N -0.074 118.476 118.700 -0.251 0.000 2.244 341 N HA -0.083 4.652 4.740 -0.009 0.000 0.183 341 N C 1.924 177.194 175.510 -0.400 0.000 1.016 341 N CA 0.891 53.710 53.050 -0.385 0.000 0.866 341 N CB -0.306 37.943 38.487 -0.397 0.000 0.980 341 N HN 0.396 nan 8.380 nan 0.000 0.430 342 A N 0.795 123.405 122.820 -0.350 0.000 1.898 342 A HA -0.060 4.255 4.320 -0.009 0.000 0.216 342 A C 2.055 179.548 177.584 -0.152 0.000 1.181 342 A CA 0.825 52.673 52.037 -0.316 0.000 0.620 342 A CB -0.599 18.236 19.000 -0.274 0.000 0.819 342 A HN 0.223 nan 8.150 nan 0.000 0.442 343 L N 0.342 121.414 121.223 -0.252 0.000 2.046 343 L HA -0.023 4.312 4.340 -0.009 0.000 0.208 343 L C 2.405 179.056 176.870 -0.365 0.000 1.077 343 L CA 2.305 56.821 54.840 -0.540 0.000 0.747 343 L CB -1.233 40.603 42.059 -0.370 0.000 0.896 343 L HN 0.311 nan 8.230 nan 0.000 0.432 344 G N -1.050 107.509 108.800 -0.402 0.000 2.469 344 G HA2 -0.266 3.688 3.960 -0.009 0.000 0.220 344 G HA3 -0.266 3.688 3.960 -0.009 0.000 0.220 344 G C 1.515 176.291 174.900 -0.207 0.000 1.136 344 G CA 0.676 45.571 45.100 -0.342 0.000 0.759 344 G HN 0.604 nan 8.290 nan 0.000 0.562 345 G N -0.427 108.255 108.800 -0.197 0.000 2.422 345 G HA2 -0.208 3.747 3.960 -0.009 0.000 0.218 345 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.218 345 G C 1.563 176.461 174.900 -0.003 0.000 1.140 345 G CA 0.774 45.800 45.100 -0.122 0.000 0.775 345 G HN 0.435 nan 8.290 nan 0.000 0.545 346 W N 1.897 123.110 121.300 -0.145 0.000 2.381 346 W HA -0.066 4.589 4.660 -0.007 0.000 0.301 346 W C 2.250 178.705 176.519 -0.108 0.000 1.205 346 W CA 1.482 58.772 57.345 -0.091 0.000 1.285 346 W CB -0.497 28.843 29.460 -0.200 0.000 1.133 346 W HN 0.228 nan 8.180 nan 0.000 0.521 347 G N 0.477 109.295 108.800 0.031 0.000 2.442 347 G HA2 -0.377 3.578 3.960 -0.009 0.000 0.219 347 G HA3 -0.377 3.578 3.960 -0.009 0.000 0.219 347 G C 1.263 176.087 174.900 -0.126 0.000 1.141 347 G CA 1.437 46.508 45.100 -0.049 0.000 0.763 347 G HN 0.338 nan 8.290 nan 0.000 0.554 348 E N 0.097 120.219 120.200 -0.131 0.000 2.106 348 E HA -0.080 4.265 4.350 -0.009 0.000 0.192 348 E C 2.265 178.763 176.600 -0.171 0.000 0.984 348 E CA 0.606 56.924 56.400 -0.136 0.000 0.806 348 E CB -0.423 29.203 29.700 -0.122 0.000 0.750 348 E HN 0.304 nan 8.360 nan 0.000 0.458 349 L N 0.579 121.663 121.223 -0.232 0.000 2.093 349 L HA -0.114 4.221 4.340 -0.009 0.000 0.208 349 L C 2.070 178.737 176.870 -0.339 0.000 1.085 349 L CA 1.767 56.427 54.840 -0.300 0.000 0.755 349 L CB -0.507 41.281 42.059 -0.453 0.000 0.904 349 L HN 0.171 nan 8.230 nan 0.000 0.435 350 Q N -0.632 118.936 119.800 -0.385 0.000 2.050 350 Q HA -0.200 4.135 4.340 -0.009 0.000 0.202 350 Q C 1.952 177.849 176.000 -0.172 0.000 0.980 350 Q CA 1.700 57.345 55.803 -0.264 0.000 0.840 350 Q CB -0.270 28.359 28.738 -0.183 0.000 0.898 350 Q HN 0.554 nan 8.270 nan 0.000 0.424 351 N N 0.212 118.816 118.700 -0.159 0.000 2.069 351 N HA -0.121 4.614 4.740 -0.009 0.000 0.191 351 N C 1.838 177.247 175.510 -0.169 0.000 1.031 351 N CA 1.528 54.492 53.050 -0.143 0.000 0.852 351 N CB -0.427 37.983 38.487 -0.129 0.000 1.018 351 N HN 0.057 nan 8.380 nan 0.000 0.423 352 S N 0.111 115.704 115.700 -0.178 0.000 2.383 352 S HA -0.006 4.459 4.470 -0.009 0.000 0.227 352 S C 2.208 176.724 174.600 -0.140 0.000 1.026 352 S CA 0.510 58.580 58.200 -0.216 0.000 0.981 352 S CB -0.167 62.944 63.200 -0.148 0.000 0.818 352 S HN 0.084 nan 8.310 nan 0.000 0.472 353 V N 1.983 121.857 119.914 -0.067 0.000 2.427 353 V HA -0.154 3.961 4.120 -0.009 0.000 0.248 353 V C 2.383 178.464 176.094 -0.022 0.000 1.051 353 V CA 1.605 63.904 62.300 -0.002 0.000 1.048 353 V CB -0.487 31.298 31.823 -0.063 0.000 0.666 353 V HN 0.416 nan 8.190 nan 0.000 0.456 354 K N -0.104 120.251 120.400 -0.075 0.000 2.026 354 K HA -0.176 4.139 4.320 -0.009 0.000 0.208 354 K C 2.197 178.752 176.600 -0.076 0.000 1.048 354 K CA 1.949 58.196 56.287 -0.067 0.000 0.929 354 K CB -0.264 32.189 32.500 -0.079 0.000 0.713 354 K HN 0.491 nan 8.250 nan 0.000 0.439 355 T N 0.510 114.977 114.554 -0.145 0.000 2.788 355 T HA -0.099 4.246 4.350 -0.009 0.000 0.268 355 T C 1.439 176.029 174.700 -0.183 0.000 1.044 355 T CA 1.211 63.186 62.100 -0.208 0.000 1.139 355 T CB -0.203 68.458 68.868 -0.344 0.000 0.867 355 T HN 0.117 nan 8.240 nan 0.000 0.454 356 F N 1.174 121.054 119.950 -0.117 0.000 2.335 356 F HA 0.386 4.909 4.527 -0.005 0.000 0.296 356 F C 1.764 177.500 175.800 -0.106 0.000 1.091 356 F CA 0.257 58.133 58.000 -0.208 0.000 1.399 356 F CB -0.577 38.266 39.000 -0.261 0.000 1.067 356 F HN 0.334 nan 8.300 nan 0.000 0.520 357 G N 0.575 109.459 108.800 0.139 0.000 2.788 357 G HA2 -0.164 3.791 3.960 -0.009 0.000 0.686 357 G HA3 -0.164 3.791 3.960 -0.009 0.000 0.686 357 G C 0.480 175.441 174.900 0.102 0.000 1.147 357 G CA -0.205 44.952 45.100 0.095 0.000 0.755 357 G HN 0.423 nan 8.290 nan 0.000 0.634 358 E N -0.515 119.714 120.200 0.048 0.000 2.516 358 E HA -0.012 4.333 4.350 -0.009 0.000 0.199 358 E C 1.596 178.209 176.600 0.021 0.000 1.069 358 E CA 1.503 57.918 56.400 0.026 0.000 0.876 358 E CB -0.055 29.644 29.700 -0.002 0.000 0.843 358 E HN 0.941 nan 8.360 nan 0.000 0.530 359 T N -3.294 111.279 114.554 0.031 0.000 3.040 359 T HA 0.059 4.404 4.350 -0.009 0.000 0.266 359 T C 0.223 174.917 174.700 -0.011 0.000 1.005 359 T CA -0.474 61.627 62.100 0.003 0.000 0.906 359 T CB -0.412 68.446 68.868 -0.017 0.000 1.082 359 T HN 0.257 nan 8.240 nan 0.000 0.531 360 H N 2.989 122.015 119.070 -0.074 0.000 2.928 360 H HA 0.197 4.753 4.556 -0.001 0.000 0.338 360 H C -1.707 173.512 175.328 -0.181 0.000 1.047 360 H CA -0.968 54.979 56.048 -0.169 0.000 1.435 360 H CB 1.163 30.807 29.762 -0.198 0.000 1.428 360 H HN -0.051 nan 8.280 nan 0.000 0.590 361 P HA -0.149 nan 4.420 nan 0.000 0.222 361 P C 0.603 177.986 177.300 0.138 0.000 1.147 361 P CA 0.931 63.941 63.100 -0.149 0.000 0.790 361 P CB 0.183 31.734 31.700 -0.249 0.000 0.780 362 F N -0.301 119.675 119.950 0.044 0.000 2.699 362 F HA 0.004 4.529 4.527 -0.003 0.000 0.298 362 F C 1.862 177.574 175.800 -0.148 0.000 1.154 362 F CA 0.929 58.823 58.000 -0.178 0.000 1.457 362 F CB -1.960 36.625 39.000 -0.692 0.000 1.106 362 F HN 0.050 nan 8.300 nan 0.000 0.585 363 T N -3.198 111.429 114.554 0.121 0.000 3.107 363 T HA 0.098 4.443 4.350 -0.009 0.000 0.249 363 T C 0.711 175.452 174.700 0.069 0.000 1.096 363 T CA -0.210 61.960 62.100 0.117 0.000 1.012 363 T CB -0.157 68.782 68.868 0.119 0.000 0.977 363 T HN -0.030 nan 8.240 nan 0.000 0.527 364 K N 0.517 120.965 120.400 0.080 0.000 2.237 364 K HA 0.326 4.641 4.320 -0.009 0.000 0.270 364 K C 0.705 177.324 176.600 0.031 0.000 1.015 364 K CA -0.623 55.696 56.287 0.053 0.000 0.949 364 K CB 1.212 33.769 32.500 0.094 0.000 0.976 364 K HN -0.050 nan 8.250 nan 0.000 0.472 365 L N 2.808 123.994 121.223 -0.062 0.000 1.988 365 L HA -0.059 4.276 4.340 -0.009 0.000 0.207 365 L C 0.308 177.120 176.870 -0.097 0.000 1.071 365 L CA 1.570 56.297 54.840 -0.189 0.000 0.744 365 L CB 0.236 42.001 42.059 -0.491 0.000 0.893 365 L HN 0.312 nan 8.230 nan 0.000 0.433 366 V N 1.749 121.625 119.914 -0.063 0.000 2.385 366 V HA 0.321 4.436 4.120 -0.009 0.000 0.269 366 V C 0.074 176.260 176.094 0.154 0.000 1.043 366 V CA -0.462 61.914 62.300 0.125 0.000 0.906 366 V CB 0.701 32.659 31.823 0.225 0.000 0.995 366 V HN 0.137 nan 8.190 nan 0.000 0.467 367 V N 1.491 121.481 119.914 0.126 0.000 2.975 367 V HA 0.774 4.889 4.120 -0.009 0.000 0.318 367 V C -0.608 175.543 176.094 0.095 0.000 1.077 367 V CA -0.812 61.563 62.300 0.125 0.000 1.000 367 V CB 2.158 34.052 31.823 0.119 0.000 1.066 367 V HN 0.766 nan 8.190 nan 0.000 0.452 368 D N 1.441 121.904 120.400 0.105 0.000 2.440 368 D HA 0.402 5.036 4.640 -0.009 0.000 0.239 368 D C 0.047 176.406 176.300 0.098 0.000 1.084 368 D CA -0.287 53.765 54.000 0.086 0.000 0.843 368 D CB 1.295 42.140 40.800 0.076 0.000 1.097 368 D HN 0.601 nan 8.370 nan 0.000 0.531 369 L N 2.915 124.190 121.223 0.088 0.000 2.685 369 L HA 0.182 4.517 4.340 -0.009 0.000 0.233 369 L C 0.383 177.320 176.870 0.112 0.000 1.173 369 L CA -0.113 54.777 54.840 0.083 0.000 0.961 369 L CB -0.006 42.094 42.059 0.069 0.000 1.217 369 L HN 0.355 nan 8.230 nan 0.000 0.478 370 T N 0.342 114.961 114.554 0.109 0.000 2.902 370 T HA -0.041 4.304 4.350 -0.009 0.000 0.301 370 T C 0.515 175.298 174.700 0.138 0.000 1.012 370 T CA -0.112 62.057 62.100 0.115 0.000 1.151 370 T CB 0.316 69.234 68.868 0.083 0.000 0.946 370 T HN 0.304 nan 8.240 nan 0.000 0.542 371 D N 0.299 120.812 120.400 0.188 0.000 2.860 371 D HA -0.157 4.478 4.640 -0.009 0.000 0.229 371 D C -0.252 176.191 176.300 0.238 0.000 1.169 371 D CA 0.689 54.840 54.000 0.251 0.000 0.737 371 D CB -0.748 40.145 40.800 0.154 0.000 1.080 371 D HN 0.392 nan 8.370 nan 0.000 0.424 372 I N 1.110 121.772 120.570 0.154 0.000 2.389 372 I HA 0.122 4.286 4.170 -0.009 0.000 0.288 372 I C 0.639 176.515 176.117 -0.401 0.000 0.999 372 I CA -0.845 60.429 61.300 -0.044 0.000 1.129 372 I CB 1.685 39.709 38.000 0.041 0.000 1.288 372 I HN -0.208 nan 8.210 nan 0.000 0.444 373 D N 9.104 128.976 120.400 -0.880 0.000 2.451 373 D HA 0.045 4.680 4.640 -0.009 0.000 0.254 373 D C -1.638 174.352 176.300 -0.516 0.000 1.204 373 D CA -1.289 52.065 54.000 -1.077 0.000 0.896 373 D CB 1.598 41.909 40.800 -0.816 0.000 1.136 373 D HN 0.220 nan 8.370 nan 0.000 0.499 374 P HA -0.116 nan 4.420 nan 0.000 0.218 374 P C 0.715 177.809 177.300 -0.343 0.000 1.146 374 P CA 0.770 63.617 63.100 -0.422 0.000 0.813 374 P CB 0.349 31.694 31.700 -0.591 0.000 0.778 375 D N -1.151 119.079 120.400 -0.284 0.000 2.144 375 D HA -0.088 4.547 4.640 -0.009 0.000 0.200 375 D C 1.972 178.231 176.300 -0.068 0.000 0.978 375 D CA 0.935 54.846 54.000 -0.148 0.000 0.833 375 D CB -0.529 40.228 40.800 -0.071 0.000 0.961 375 D HN 0.002 nan 8.370 nan 0.000 0.470 376 V N 1.230 121.076 119.914 -0.113 0.000 2.427 376 V HA -0.179 3.935 4.120 -0.009 0.000 0.248 376 V C 2.373 178.430 176.094 -0.062 0.000 1.051 376 V CA 1.787 64.066 62.300 -0.035 0.000 1.048 376 V CB -0.548 31.261 31.823 -0.023 0.000 0.666 376 V HN 0.179 nan 8.190 nan 0.000 0.456 377 A N -1.730 120.896 122.820 -0.323 0.000 2.123 377 A HA 0.021 4.336 4.320 -0.009 0.000 0.214 377 A C 1.090 178.499 177.584 -0.293 0.000 1.152 377 A CA -0.104 51.454 52.037 -0.798 0.000 0.728 377 A CB -0.446 17.834 19.000 -1.201 0.000 0.814 377 A HN 0.524 nan 8.150 nan 0.000 0.464 378 Y N 2.369 122.551 120.300 -0.196 0.000 2.805 378 Y HA 0.269 4.813 4.550 -0.010 0.000 0.331 378 Y C 0.662 176.639 175.900 0.127 0.000 1.241 378 Y CA 0.515 58.595 58.100 -0.034 0.000 1.546 378 Y CB 0.182 38.615 38.460 -0.044 0.000 1.248 378 Y HN 0.363 nan 8.280 nan 0.000 0.559 379 S N 1.621 117.144 115.700 -0.296 0.000 2.672 379 S HA 0.305 4.770 4.470 -0.009 0.000 0.271 379 S C 0.212 174.706 174.600 -0.176 0.000 1.171 379 S CA -0.373 57.718 58.200 -0.182 0.000 0.817 379 S CB 1.005 64.353 63.200 0.246 0.000 1.150 379 S HN 0.451 nan 8.310 nan 0.000 0.478 380 S N 0.301 115.922 115.700 -0.133 0.000 2.507 380 S HA -0.028 4.437 4.470 -0.009 0.000 0.235 380 S C 1.789 176.477 174.600 0.147 0.000 0.988 380 S CA 0.931 59.097 58.200 -0.057 0.000 0.944 380 S CB -0.628 62.502 63.200 -0.116 0.000 0.762 380 S HN 0.544 nan 8.310 nan 0.000 0.526 381 V N 3.201 123.213 119.914 0.164 0.000 2.233 381 V HA -0.156 3.959 4.120 -0.009 0.000 0.247 381 V C -0.338 175.872 176.094 0.195 0.000 1.050 381 V CA 1.896 64.295 62.300 0.166 0.000 1.010 381 V CB -1.707 30.228 31.823 0.187 0.000 0.637 381 V HN 0.367 nan 8.190 nan 0.000 0.444 382 P HA -0.170 nan 4.420 nan 0.000 0.218 382 P C 1.282 178.653 177.300 0.118 0.000 1.148 382 P CA 1.730 64.944 63.100 0.189 0.000 0.822 382 P CB -0.134 31.666 31.700 0.166 0.000 0.784 383 Y N 0.846 121.202 120.300 0.094 0.000 2.089 383 Y HA -0.131 4.413 4.550 -0.010 0.000 0.282 383 Y C 2.674 178.673 175.900 0.166 0.000 1.139 383 Y CA 1.457 59.623 58.100 0.110 0.000 1.123 383 Y CB -0.957 37.535 38.460 0.054 0.000 0.980 383 Y HN -0.048 nan 8.280 nan 0.000 0.493 384 E N -0.284 120.096 120.200 0.300 0.000 2.216 384 E HA -0.053 4.292 4.350 -0.009 0.000 0.192 384 E C 1.959 178.722 176.600 0.272 0.000 0.973 384 E CA 0.356 56.906 56.400 0.250 0.000 0.851 384 E CB -0.116 29.643 29.700 0.099 0.000 0.804 384 E HN 0.381 nan 8.360 nan 0.000 0.477 385 K N 0.681 121.190 120.400 0.180 0.000 2.097 385 K HA -0.060 4.255 4.320 -0.009 0.000 0.205 385 K C 2.046 178.765 176.600 0.198 0.000 1.050 385 K CA 1.187 57.577 56.287 0.172 0.000 0.938 385 K CB -0.143 32.396 32.500 0.065 0.000 0.718 385 K HN 0.112 nan 8.250 nan 0.000 0.442 386 G N 0.609 109.523 108.800 0.190 0.000 2.404 386 G HA2 -0.271 3.684 3.960 -0.009 0.000 0.215 386 G HA3 -0.271 3.684 3.960 -0.009 0.000 0.215 386 G C 1.312 176.357 174.900 0.241 0.000 1.174 386 G CA 0.535 45.771 45.100 0.227 0.000 0.780 386 G HN 0.376 nan 8.290 nan 0.000 0.537 387 F N 2.536 122.601 119.950 0.192 0.000 2.095 387 F HA -0.004 4.517 4.527 -0.009 0.000 0.298 387 F C 2.782 178.741 175.800 0.265 0.000 1.104 387 F CA 1.555 59.688 58.000 0.223 0.000 1.232 387 F CB -0.274 38.849 39.000 0.206 0.000 0.987 387 F HN 0.228 nan 8.300 nan 0.000 0.475 388 A N 0.502 123.559 122.820 0.395 0.000 1.908 388 A HA -0.197 4.118 4.320 -0.009 0.000 0.218 388 A C 2.118 179.787 177.584 0.142 0.000 1.181 388 A CA 1.813 54.111 52.037 0.435 0.000 0.627 388 A CB -1.318 18.139 19.000 0.760 0.000 0.818 388 A HN 0.538 nan 8.150 nan 0.000 0.445 389 L N -0.044 121.140 121.223 -0.064 0.000 2.017 389 L HA -0.125 4.210 4.340 -0.009 0.000 0.208 389 L C 2.275 178.903 176.870 -0.403 0.000 1.073 389 L CA 1.769 56.233 54.840 -0.626 0.000 0.745 389 L CB -0.618 41.077 42.059 -0.607 0.000 0.894 389 L HN 0.419 nan 8.230 nan 0.000 0.432 390 L N -1.753 119.307 121.223 -0.271 0.000 2.042 390 L HA -0.235 4.100 4.340 -0.009 0.000 0.210 390 L C 2.490 179.012 176.870 -0.580 0.000 1.076 390 L CA 1.440 56.042 54.840 -0.396 0.000 0.749 390 L CB -0.818 41.038 42.059 -0.338 0.000 0.893 390 L HN 0.287 nan 8.230 nan 0.000 0.432 391 F N -0.070 119.496 119.950 -0.641 0.000 2.146 391 F HA -0.246 4.275 4.527 -0.009 0.000 0.298 391 F C 2.604 178.163 175.800 -0.402 0.000 1.096 391 F CA 1.081 58.761 58.000 -0.533 0.000 1.275 391 F CB -0.643 37.956 39.000 -0.668 0.000 1.008 391 F HN 0.021 nan 8.300 nan 0.000 0.480 392 Y N 0.751 120.792 120.300 -0.433 0.000 2.114 392 Y HA -0.263 4.282 4.550 -0.008 0.000 0.282 392 Y C 2.082 177.643 175.900 -0.565 0.000 1.165 392 Y CA 2.116 59.929 58.100 -0.477 0.000 1.148 392 Y CB -0.901 37.333 38.460 -0.377 0.000 0.972 392 Y HN 0.113 nan 8.280 nan 0.000 0.504 393 L N 0.342 121.056 121.223 -0.848 0.000 2.046 393 L HA -0.229 4.105 4.340 -0.009 0.000 0.208 393 L C 2.635 178.916 176.870 -0.982 0.000 1.077 393 L CA 1.942 56.208 54.840 -0.956 0.000 0.747 393 L CB -0.805 40.799 42.059 -0.758 0.000 0.896 393 L HN 0.339 nan 8.230 nan 0.000 0.432 394 E N 0.249 119.757 120.200 -1.153 0.000 2.065 394 E HA -0.324 4.020 4.350 -0.009 0.000 0.201 394 E C 2.161 178.494 176.600 -0.444 0.000 1.016 394 E CA 1.894 57.858 56.400 -0.728 0.000 0.818 394 E CB -0.061 29.411 29.700 -0.380 0.000 0.749 394 E HN 0.555 nan 8.360 nan 0.000 0.453 395 Q N -0.327 119.153 119.800 -0.532 0.000 2.167 395 Q HA -0.135 4.200 4.340 -0.009 0.000 0.202 395 Q C 2.278 178.046 176.000 -0.386 0.000 0.970 395 Q CA 0.817 56.363 55.803 -0.429 0.000 0.855 395 Q CB -0.015 28.423 28.738 -0.500 0.000 0.911 395 Q HN 0.266 nan 8.270 nan 0.000 0.438 396 L N 0.188 121.096 121.223 -0.525 0.000 2.056 396 L HA -0.112 4.223 4.340 -0.009 0.000 0.207 396 L C 1.706 178.341 176.870 -0.392 0.000 1.078 396 L CA 1.676 56.217 54.840 -0.498 0.000 0.749 396 L CB -0.134 41.481 42.059 -0.741 0.000 0.901 396 L HN 0.191 nan 8.230 nan 0.000 0.433 397 L N -1.675 119.291 121.223 -0.428 0.000 2.592 397 L HA 0.319 4.654 4.340 -0.009 0.000 0.227 397 L C 1.192 177.961 176.870 -0.168 0.000 1.127 397 L CA 0.581 55.190 54.840 -0.385 0.000 0.884 397 L CB -0.114 41.523 42.059 -0.704 0.000 1.065 397 L HN 0.450 nan 8.230 nan 0.000 0.457 398 G N -0.844 107.882 108.800 -0.123 0.000 2.198 398 G HA2 0.117 4.072 3.960 -0.009 0.000 0.156 398 G HA3 0.117 4.072 3.960 -0.009 0.000 0.156 398 G C 0.417 175.333 174.900 0.028 0.000 1.012 398 G CA -0.354 44.729 45.100 -0.028 0.000 0.692 398 G HN 0.715 nan 8.290 nan 0.000 0.492 399 G N -0.778 108.036 108.800 0.024 0.000 2.479 399 G HA2 0.384 4.339 3.960 -0.009 0.000 0.686 399 G HA3 0.384 4.339 3.960 -0.009 0.000 0.686 399 G C -1.153 173.875 174.900 0.213 0.000 1.295 399 G CA 0.230 45.381 45.100 0.086 0.000 0.922 399 G HN 0.526 nan 8.290 nan 0.000 0.582 400 P HA -0.042 nan 4.420 nan 0.000 0.217 400 P C 1.304 178.791 177.300 0.311 0.000 1.150 400 P CA 1.788 65.132 63.100 0.407 0.000 0.832 400 P CB 0.130 32.100 31.700 0.450 0.000 0.787 401 E N -0.325 120.003 120.200 0.213 0.000 2.047 401 E HA -0.099 4.245 4.350 -0.009 0.000 0.191 401 E C 2.231 178.950 176.600 0.197 0.000 0.987 401 E CA 0.742 57.235 56.400 0.156 0.000 0.799 401 E CB -0.539 29.229 29.700 0.113 0.000 0.752 401 E HN 0.201 nan 8.360 nan 0.000 0.449 402 I N 0.281 120.995 120.570 0.240 0.000 2.163 402 I HA -0.277 3.887 4.170 -0.009 0.000 0.243 402 I C 2.161 178.547 176.117 0.447 0.000 1.085 402 I CA 1.080 62.570 61.300 0.318 0.000 1.347 402 I CB -0.141 38.043 38.000 0.307 0.000 1.044 402 I HN 0.086 nan 8.210 nan 0.000 0.408 403 F N 0.726 120.868 119.950 0.319 0.000 2.259 403 F HA -0.083 4.439 4.527 -0.009 0.000 0.298 403 F C 2.130 178.155 175.800 0.375 0.000 1.088 403 F CA 1.259 59.491 58.000 0.388 0.000 1.358 403 F CB -0.117 39.049 39.000 0.277 0.000 1.040 403 F HN -0.101 nan 8.300 nan 0.000 0.505 404 L N -0.752 120.664 121.223 0.323 0.000 2.201 404 L HA -0.111 4.223 4.340 -0.009 0.000 0.212 404 L C 2.621 179.499 176.870 0.014 0.000 1.105 404 L CA 1.103 56.028 54.840 0.142 0.000 0.775 404 L CB -1.167 40.913 42.059 0.034 0.000 0.913 404 L HN 0.267 nan 8.230 nan 0.000 0.440 405 G N -0.429 108.404 108.800 0.055 0.000 2.403 405 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.216 405 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.216 405 G C 1.425 176.194 174.900 -0.219 0.000 1.154 405 G CA 0.334 45.447 45.100 0.021 0.000 0.784 405 G HN 0.329 nan 8.290 nan 0.000 0.538 406 F N 1.143 120.735 119.950 -0.597 0.000 2.102 406 F HA 0.067 4.589 4.527 -0.009 0.000 0.298 406 F C 2.233 177.703 175.800 -0.549 0.000 1.105 406 F CA 1.190 58.467 58.000 -1.206 0.000 1.239 406 F CB -0.473 37.942 39.000 -0.975 0.000 0.991 406 F HN 0.093 nan 8.300 nan 0.000 0.474 407 L N 0.614 121.450 121.223 -0.644 0.000 2.042 407 L HA -0.238 4.096 4.340 -0.009 0.000 0.210 407 L C 2.670 179.392 176.870 -0.246 0.000 1.076 407 L CA 1.987 56.564 54.840 -0.438 0.000 0.749 407 L CB -0.627 41.389 42.059 -0.072 0.000 0.893 407 L HN 0.211 nan 8.230 nan 0.000 0.432 408 K N -0.607 119.673 120.400 -0.200 0.000 2.057 408 K HA -0.188 4.127 4.320 -0.009 0.000 0.207 408 K C 1.970 178.481 176.600 -0.148 0.000 1.049 408 K CA 1.287 57.490 56.287 -0.140 0.000 0.931 408 K CB -0.168 32.272 32.500 -0.100 0.000 0.714 408 K HN 0.434 nan 8.250 nan 0.000 0.440 409 A N 0.263 122.976 122.820 -0.180 0.000 1.969 409 A HA -0.182 4.133 4.320 -0.009 0.000 0.218 409 A C 2.009 179.472 177.584 -0.202 0.000 1.169 409 A CA 1.312 53.292 52.037 -0.095 0.000 0.635 409 A CB -0.776 18.271 19.000 0.078 0.000 0.810 409 A HN 0.604 nan 8.150 nan 0.000 0.445 410 Y N 0.616 120.657 120.300 -0.432 0.000 2.145 410 Y HA -0.166 4.379 4.550 -0.009 0.000 0.286 410 Y C 2.220 177.907 175.900 -0.356 0.000 1.145 410 Y CA 1.953 59.745 58.100 -0.512 0.000 1.148 410 Y CB -0.498 37.592 38.460 -0.618 0.000 0.981 410 Y HN 0.042 nan 8.280 nan 0.000 0.507 411 V N 1.203 120.920 119.914 -0.327 0.000 2.295 411 V HA -0.311 3.804 4.120 -0.009 0.000 0.246 411 V C 2.216 178.133 176.094 -0.295 0.000 1.049 411 V CA 2.381 64.502 62.300 -0.299 0.000 1.024 411 V CB -0.682 31.115 31.823 -0.044 0.000 0.648 411 V HN 0.473 nan 8.190 nan 0.000 0.447 412 E N 0.127 120.174 120.200 -0.255 0.000 2.051 412 E HA -0.303 4.041 4.350 -0.009 0.000 0.192 412 E C 2.216 178.599 176.600 -0.362 0.000 0.991 412 E CA 1.564 57.821 56.400 -0.237 0.000 0.799 412 E CB -0.208 29.392 29.700 -0.167 0.000 0.748 412 E HN 0.466 nan 8.360 nan 0.000 0.449 413 K N 0.632 120.676 120.400 -0.593 0.000 2.057 413 K HA -0.135 4.180 4.320 -0.009 0.000 0.207 413 K C 1.057 177.142 176.600 -0.857 0.000 1.049 413 K CA 1.349 57.098 56.287 -0.897 0.000 0.931 413 K CB -0.107 31.410 32.500 -1.638 0.000 0.714 413 K HN 0.025 nan 8.250 nan 0.000 0.440 414 F N 0.781 120.429 119.950 -0.503 0.000 2.647 414 F HA 0.379 4.901 4.527 -0.007 0.000 0.300 414 F C 0.145 175.723 175.800 -0.370 0.000 1.106 414 F CA -0.525 57.219 58.000 -0.425 0.000 1.313 414 F CB -0.000 38.667 39.000 -0.554 0.000 1.007 414 F HN -0.242 nan 8.300 nan 0.000 0.536 415 S N -0.036 115.511 115.700 -0.256 0.000 2.560 415 S HA 0.032 4.497 4.470 -0.009 0.000 0.284 415 S C 0.025 174.414 174.600 -0.352 0.000 1.327 415 S CA 0.140 58.063 58.200 -0.460 0.000 1.055 415 S CB -0.258 62.535 63.200 -0.680 0.000 0.868 415 S HN 0.510 nan 8.310 nan 0.000 0.506 416 Y N -0.870 119.377 120.300 -0.088 0.000 4.668 416 Y HA -0.270 4.274 4.550 -0.009 0.000 0.234 416 Y C 0.362 176.233 175.900 -0.050 0.000 1.056 416 Y CA 0.609 58.663 58.100 -0.077 0.000 2.025 416 Y CB -2.089 36.309 38.460 -0.105 0.000 1.613 416 Y HN 0.469 nan 8.280 nan 0.000 0.653 417 K N -0.119 120.293 120.400 0.019 0.000 2.395 417 K HA 0.816 5.131 4.320 -0.009 0.000 0.245 417 K C -0.386 176.186 176.600 -0.047 0.000 1.017 417 K CA -0.918 55.378 56.287 0.016 0.000 0.852 417 K CB 2.110 34.647 32.500 0.061 0.000 1.311 417 K HN -0.082 nan 8.250 nan 0.000 0.452 418 S N 1.222 116.882 115.700 -0.066 0.000 2.502 418 S HA 0.597 5.062 4.470 -0.009 0.000 0.304 418 S C -0.582 173.916 174.600 -0.170 0.000 1.097 418 S CA -0.858 57.273 58.200 -0.115 0.000 1.045 418 S CB 0.660 63.807 63.200 -0.088 0.000 1.019 418 S HN 0.575 nan 8.310 nan 0.000 0.481 419 I N -0.229 120.194 120.570 -0.245 0.000 3.042 419 I HA 0.849 5.013 4.170 -0.009 0.000 0.310 419 I C -0.177 175.755 176.117 -0.309 0.000 1.117 419 I CA -0.844 60.255 61.300 -0.334 0.000 1.003 419 I CB 2.270 39.893 38.000 -0.629 0.000 1.228 419 I HN 0.596 nan 8.210 nan 0.000 0.443 420 T N -1.188 113.168 114.554 -0.330 0.000 2.938 420 T HA 0.362 4.707 4.350 -0.009 0.000 0.285 420 T C 0.818 175.363 174.700 -0.259 0.000 1.028 420 T CA -0.175 61.606 62.100 -0.532 0.000 1.005 420 T CB 1.402 69.943 68.868 -0.545 0.000 1.157 420 T HN 0.684 nan 8.240 nan 0.000 0.550 421 T N 0.836 115.278 114.554 -0.187 0.000 2.759 421 T HA -0.103 4.242 4.350 -0.009 0.000 0.269 421 T C 1.384 176.301 174.700 0.361 0.000 1.042 421 T CA 1.492 63.799 62.100 0.345 0.000 1.140 421 T CB -0.518 68.769 68.868 0.700 0.000 0.864 421 T HN 0.628 nan 8.240 nan 0.000 0.455 422 D N 1.100 121.616 120.400 0.194 0.000 2.144 422 D HA -0.077 4.557 4.640 -0.009 0.000 0.200 422 D C 1.922 178.312 176.300 0.149 0.000 0.978 422 D CA 0.797 54.898 54.000 0.168 0.000 0.833 422 D CB -0.271 40.599 40.800 0.116 0.000 0.961 422 D HN 0.365 nan 8.370 nan 0.000 0.470 423 D N -0.014 120.443 120.400 0.095 0.000 2.104 423 D HA -0.172 4.463 4.640 -0.009 0.000 0.194 423 D C 1.894 178.359 176.300 0.276 0.000 0.994 423 D CA 0.671 54.731 54.000 0.101 0.000 0.830 423 D CB -0.493 40.192 40.800 -0.193 0.000 0.959 423 D HN 0.349 nan 8.370 nan 0.000 0.452 424 W N 2.323 123.685 121.300 0.104 0.000 2.354 424 W HA -0.168 4.487 4.660 -0.009 0.000 0.315 424 W C 2.394 179.134 176.519 0.369 0.000 1.206 424 W CA 1.693 59.219 57.345 0.302 0.000 1.290 424 W CB -0.217 29.370 29.460 0.211 0.000 1.152 424 W HN -0.164 nan 8.180 nan 0.000 0.489 425 K N 0.050 120.621 120.400 0.284 0.000 2.063 425 K HA -0.225 4.090 4.320 -0.009 0.000 0.208 425 K C 1.673 178.244 176.600 -0.050 0.000 1.048 425 K CA 2.060 58.271 56.287 -0.127 0.000 0.928 425 K CB -0.454 32.003 32.500 -0.072 0.000 0.713 425 K HN 0.046 nan 8.250 nan 0.000 0.442 426 D N 0.043 120.487 120.400 0.074 0.000 2.104 426 D HA -0.181 4.454 4.640 -0.009 0.000 0.194 426 D C 1.590 178.023 176.300 0.221 0.000 0.994 426 D CA 0.984 55.052 54.000 0.113 0.000 0.830 426 D CB -0.295 40.598 40.800 0.155 0.000 0.959 426 D HN 0.177 nan 8.370 nan 0.000 0.452 427 F N 0.976 121.046 119.950 0.201 0.000 2.186 427 F HA -0.094 4.427 4.527 -0.009 0.000 0.299 427 F C 2.087 178.019 175.800 0.221 0.000 1.090 427 F CA 0.577 58.730 58.000 0.255 0.000 1.307 427 F CB -0.405 38.864 39.000 0.448 0.000 1.019 427 F HN -0.092 nan 8.300 nan 0.000 0.489 428 L N -0.563 120.632 121.223 -0.047 0.000 2.042 428 L HA -0.267 4.068 4.340 -0.009 0.000 0.210 428 L C 1.987 178.743 176.870 -0.189 0.000 1.076 428 L CA 1.950 56.579 54.840 -0.353 0.000 0.749 428 L CB -1.072 40.540 42.059 -0.745 0.000 0.893 428 L HN 0.192 nan 8.230 nan 0.000 0.432 429 Y N -1.461 118.720 120.300 -0.199 0.000 2.314 429 Y HA -0.130 4.415 4.550 -0.008 0.000 0.293 429 Y C 2.951 178.786 175.900 -0.108 0.000 1.129 429 Y CA 1.503 59.537 58.100 -0.111 0.000 1.201 429 Y CB -0.466 37.929 38.460 -0.109 0.000 0.999 429 Y HN 0.286 nan 8.280 nan 0.000 0.541 430 S N -0.933 114.761 115.700 -0.011 0.000 2.345 430 S HA -0.265 4.200 4.470 -0.009 0.000 0.220 430 S C 2.016 176.465 174.600 -0.252 0.000 1.031 430 S CA 1.318 59.459 58.200 -0.098 0.000 0.996 430 S CB -0.667 62.502 63.200 -0.052 0.000 0.882 430 S HN 0.552 nan 8.310 nan 0.000 0.445 431 Y N 0.479 120.413 120.300 -0.611 0.000 2.181 431 Y HA 0.062 4.607 4.550 -0.009 0.000 0.288 431 Y C 0.679 176.201 175.900 -0.630 0.000 1.146 431 Y CA 1.478 59.148 58.100 -0.718 0.000 1.164 431 Y CB -0.095 37.818 38.460 -0.912 0.000 0.982 431 Y HN 0.309 nan 8.280 nan 0.000 0.515 432 F N 1.423 121.240 119.950 -0.221 0.000 2.983 432 F HA 0.223 4.745 4.527 -0.009 0.000 0.307 432 F C 1.465 177.130 175.800 -0.226 0.000 1.218 432 F CA -0.591 57.270 58.000 -0.231 0.000 1.323 432 F CB -0.232 38.628 39.000 -0.233 0.000 0.989 432 F HN 0.030 nan 8.300 nan 0.000 0.509 433 K N -1.327 119.019 120.400 -0.090 0.000 2.209 433 K HA -0.133 4.181 4.320 -0.009 0.000 0.204 433 K C 0.464 177.042 176.600 -0.037 0.000 1.048 433 K CA 1.581 57.837 56.287 -0.051 0.000 0.940 433 K CB -0.084 32.387 32.500 -0.049 0.000 0.729 433 K HN 0.094 nan 8.250 nan 0.000 0.451 434 D N 1.370 121.742 120.400 -0.046 0.000 2.363 434 D HA -0.004 4.631 4.640 -0.009 0.000 0.226 434 D C 0.429 176.718 176.300 -0.018 0.000 1.020 434 D CA 0.760 54.741 54.000 -0.031 0.000 0.892 434 D CB 0.327 41.102 40.800 -0.043 0.000 0.900 434 D HN 0.365 nan 8.370 nan 0.000 0.531 435 K N 0.314 120.705 120.400 -0.016 0.000 2.592 435 K HA 0.104 4.419 4.320 -0.009 0.000 0.203 435 K C 1.557 178.092 176.600 -0.108 0.000 1.070 435 K CA 0.056 56.309 56.287 -0.058 0.000 1.062 435 K CB 1.458 33.912 32.500 -0.076 0.000 0.814 435 K HN -0.062 nan 8.250 nan 0.000 0.502 436 V N -1.576 118.290 119.914 -0.079 0.000 2.568 436 V HA -0.256 3.859 4.120 -0.009 0.000 0.253 436 V C 1.437 177.520 176.094 -0.017 0.000 1.072 436 V CA 1.682 63.935 62.300 -0.078 0.000 1.084 436 V CB -0.364 31.487 31.823 0.047 0.000 0.676 436 V HN 0.151 nan 8.190 nan 0.000 0.469 437 D N 0.949 121.340 120.400 -0.014 0.000 2.117 437 D HA -0.090 4.544 4.640 -0.009 0.000 0.198 437 D C 2.299 178.585 176.300 -0.024 0.000 0.982 437 D CA 1.671 55.672 54.000 0.002 0.000 0.828 437 D CB -0.313 40.484 40.800 -0.004 0.000 0.967 437 D HN 0.467 nan 8.370 nan 0.000 0.464 438 V N 1.231 121.098 119.914 -0.078 0.000 2.295 438 V HA -0.218 3.897 4.120 -0.009 0.000 0.246 438 V C 2.701 178.708 176.094 -0.145 0.000 1.049 438 V CA 1.162 63.384 62.300 -0.130 0.000 1.024 438 V CB -0.578 31.131 31.823 -0.191 0.000 0.648 438 V HN 0.181 nan 8.190 nan 0.000 0.447 439 L N 0.206 121.328 121.223 -0.168 0.000 2.012 439 L HA -0.227 4.107 4.340 -0.009 0.000 0.210 439 L C 2.239 179.217 176.870 0.180 0.000 1.073 439 L CA 2.184 56.957 54.840 -0.113 0.000 0.748 439 L CB -0.865 40.899 42.059 -0.491 0.000 0.891 439 L HN 0.437 nan 8.230 nan 0.000 0.431 440 N N -0.625 118.200 118.700 0.208 0.000 2.513 440 N HA -0.207 4.528 4.740 -0.009 0.000 0.187 440 N C 1.642 177.252 175.510 0.166 0.000 1.056 440 N CA 0.473 53.699 53.050 0.293 0.000 0.907 440 N CB -0.027 38.600 38.487 0.234 0.000 0.954 440 N HN 0.454 nan 8.380 nan 0.000 0.445 441 Q N 0.237 120.075 119.800 0.064 0.000 2.369 441 Q HA 0.038 4.373 4.340 -0.009 0.000 0.206 441 Q C 0.030 176.032 176.000 0.004 0.000 0.963 441 Q CA 0.286 56.106 55.803 0.029 0.000 0.894 441 Q CB 0.428 29.163 28.738 -0.005 0.000 0.965 441 Q HN 0.145 nan 8.270 nan 0.000 0.475 442 V N 2.215 122.068 119.914 -0.101 0.000 2.637 442 V HA -0.051 4.064 4.120 -0.009 0.000 0.296 442 V C 0.229 176.150 176.094 -0.290 0.000 1.046 442 V CA -0.072 62.039 62.300 -0.315 0.000 1.066 442 V CB 0.954 32.179 31.823 -0.996 0.000 0.968 442 V HN 0.125 nan 8.190 nan 0.000 0.483 443 D N 3.774 124.141 120.400 -0.055 0.000 2.558 443 D HA 0.086 4.721 4.640 -0.009 0.000 0.221 443 D C 0.734 177.119 176.300 0.141 0.000 1.143 443 D CA -0.151 53.886 54.000 0.061 0.000 1.010 443 D CB 0.026 40.855 40.800 0.048 0.000 1.068 443 D HN 0.567 nan 8.370 nan 0.000 0.511 444 W N 2.003 123.476 121.300 0.287 0.000 2.318 444 W HA -0.194 4.460 4.660 -0.010 0.000 0.313 444 W C 2.380 179.036 176.519 0.228 0.000 1.221 444 W CA 0.642 58.149 57.345 0.269 0.000 1.266 444 W CB -0.318 29.288 29.460 0.243 0.000 1.150 444 W HN 0.365 nan 8.180 nan 0.000 0.496 445 N N 0.756 119.722 118.700 0.443 0.000 2.166 445 N HA -0.170 4.565 4.740 -0.009 0.000 0.186 445 N C 1.706 177.368 175.510 0.252 0.000 1.019 445 N CA 1.788 55.081 53.050 0.405 0.000 0.856 445 N CB -0.302 38.384 38.487 0.333 0.000 0.993 445 N HN 0.156 nan 8.380 nan 0.000 0.426 446 A N 0.482 123.387 122.820 0.142 0.000 1.845 446 A HA -0.134 4.180 4.320 -0.009 0.000 0.215 446 A C 2.101 179.662 177.584 -0.038 0.000 1.195 446 A CA 1.208 53.242 52.037 -0.004 0.000 0.616 446 A CB -1.426 17.495 19.000 -0.131 0.000 0.832 446 A HN 0.525 nan 8.150 nan 0.000 0.443 447 W N -0.075 121.179 121.300 -0.077 0.000 2.335 447 W HA -0.123 4.532 4.660 -0.008 0.000 0.311 447 W C 2.123 178.506 176.519 -0.227 0.000 1.213 447 W CA 1.457 58.715 57.345 -0.145 0.000 1.274 447 W CB -0.222 29.148 29.460 -0.149 0.000 1.148 447 W HN 0.241 nan 8.180 nan 0.000 0.498 448 L N -2.537 118.665 121.223 -0.035 0.000 2.249 448 L HA -0.058 4.277 4.340 -0.009 0.000 0.207 448 L C 1.180 177.695 176.870 -0.590 0.000 1.090 448 L CA 0.835 55.381 54.840 -0.489 0.000 0.802 448 L CB -0.416 41.136 42.059 -0.846 0.000 0.947 448 L HN 0.023 nan 8.230 nan 0.000 0.453 449 Y N -1.863 118.495 120.300 0.096 0.000 2.432 449 Y HA 0.272 4.817 4.550 -0.008 0.000 0.252 449 Y C 1.066 176.987 175.900 0.035 0.000 1.097 449 Y CA -0.699 57.443 58.100 0.069 0.000 1.250 449 Y CB 0.217 38.732 38.460 0.091 0.000 1.245 449 Y HN -0.150 nan 8.280 nan 0.000 0.522 450 S N 3.977 119.747 115.700 0.118 0.000 2.554 450 S HA 0.333 4.798 4.470 -0.009 0.000 0.278 450 S C -2.393 172.208 174.600 0.002 0.000 1.242 450 S CA -1.218 57.011 58.200 0.048 0.000 1.051 450 S CB 1.061 64.266 63.200 0.008 0.000 0.986 450 S HN -0.017 nan 8.310 nan 0.000 0.502 451 P HA 0.476 nan 4.420 nan 0.000 0.277 451 P C 0.457 177.736 177.300 -0.035 0.000 1.271 451 P CA 0.128 63.226 63.100 -0.003 0.000 0.795 451 P CB 0.200 31.903 31.700 0.005 0.000 1.101 452 G N -0.879 107.904 108.800 -0.028 0.000 2.698 452 G HA2 -0.166 3.789 3.960 -0.009 0.000 0.225 452 G HA3 -0.166 3.789 3.960 -0.009 0.000 0.225 452 G C -0.721 174.108 174.900 -0.118 0.000 1.345 452 G CA -0.618 44.448 45.100 -0.056 0.000 0.871 452 G HN 0.569 nan 8.290 nan 0.000 0.540 453 L N 1.669 122.807 121.223 -0.142 0.000 2.483 453 L HA 0.287 4.622 4.340 -0.009 0.000 0.275 453 L C -1.265 175.454 176.870 -0.253 0.000 1.220 453 L CA -1.160 53.551 54.840 -0.214 0.000 0.833 453 L CB 0.178 42.151 42.059 -0.143 0.000 1.102 453 L HN 0.461 nan 8.230 nan 0.000 0.490 454 P HA 0.086 nan 4.420 nan 0.000 0.272 454 P C -2.099 174.850 177.300 -0.584 0.000 1.230 454 P CA -1.109 61.575 63.100 -0.692 0.000 0.788 454 P CB -0.103 31.034 31.700 -0.938 0.000 0.949 455 P HA 0.136 nan 4.420 nan 0.000 0.237 455 P C 0.039 177.121 177.300 -0.364 0.000 1.178 455 P CA 0.880 63.686 63.100 -0.490 0.000 0.766 455 P CB 0.344 31.745 31.700 -0.497 0.000 0.876 456 I N -1.395 118.926 120.570 -0.415 0.000 2.649 456 I HA 0.316 4.481 4.170 -0.009 0.000 0.289 456 I C -1.089 174.951 176.117 -0.129 0.000 1.222 456 I CA -1.046 60.108 61.300 -0.244 0.000 1.046 456 I CB 2.438 40.253 38.000 -0.308 0.000 1.272 456 I HN -0.389 nan 8.210 nan 0.000 0.425 457 K N 8.495 128.802 120.400 -0.156 0.000 2.227 457 K HA 0.597 4.912 4.320 -0.009 0.000 0.280 457 K C -2.413 174.048 176.600 -0.232 0.000 1.041 457 K CA -1.451 54.612 56.287 -0.372 0.000 0.905 457 K CB 0.929 33.029 32.500 -0.667 0.000 1.068 457 K HN 0.315 nan 8.250 nan 0.000 0.470 458 P HA -0.027 nan 4.420 nan 0.000 0.272 458 P C -1.083 175.943 177.300 -0.458 0.000 1.248 458 P CA -0.245 62.668 63.100 -0.311 0.000 0.799 458 P CB 0.412 31.880 31.700 -0.386 0.000 0.997 459 N N 0.686 119.107 118.700 -0.465 0.000 2.444 459 N HA 0.173 4.907 4.740 -0.009 0.000 0.271 459 N C -0.863 174.474 175.510 -0.288 0.000 1.069 459 N CA 0.141 53.018 53.050 -0.288 0.000 0.965 459 N CB 0.129 38.520 38.487 -0.159 0.000 1.092 459 N HN 0.361 nan 8.380 nan 0.000 0.476 460 Y N -0.233 120.173 120.300 0.177 0.000 2.341 460 Y HA 0.148 4.693 4.550 -0.009 0.000 0.338 460 Y C 0.699 176.788 175.900 0.315 0.000 0.965 460 Y CA -1.008 57.312 58.100 0.366 0.000 1.108 460 Y CB 1.214 39.798 38.460 0.206 0.000 1.180 460 Y HN 0.407 nan 8.280 nan 0.000 0.458 461 D N 3.709 124.431 120.400 0.537 0.000 2.488 461 D HA -0.022 4.613 4.640 -0.009 0.000 0.238 461 D C 0.359 176.818 176.300 0.265 0.000 1.138 461 D CA 0.435 54.559 54.000 0.207 0.000 0.873 461 D CB 0.944 41.709 40.800 -0.058 0.000 1.183 461 D HN 0.595 nan 8.370 nan 0.000 0.458 462 M N 2.862 122.571 119.600 0.181 0.000 2.333 462 M HA -0.011 4.464 4.480 -0.009 0.000 0.257 462 M C 1.727 178.127 176.300 0.167 0.000 1.078 462 M CA 0.010 55.413 55.300 0.172 0.000 1.005 462 M CB -0.244 32.433 32.600 0.128 0.000 1.444 462 M HN 0.325 nan 8.290 nan 0.000 0.496 463 T N 1.921 116.564 114.554 0.149 0.000 2.635 463 T HA -0.132 4.213 4.350 -0.009 0.000 0.267 463 T C 1.889 176.672 174.700 0.137 0.000 1.040 463 T CA 1.431 63.603 62.100 0.121 0.000 1.156 463 T CB -0.221 68.704 68.868 0.094 0.000 0.863 463 T HN 0.368 nan 8.240 nan 0.000 0.430 464 L N 0.484 121.815 121.223 0.181 0.000 2.395 464 L HA 0.014 4.349 4.340 -0.009 0.000 0.218 464 L C 2.580 179.631 176.870 0.300 0.000 1.130 464 L CA 0.800 55.732 54.840 0.154 0.000 0.826 464 L CB -0.513 41.561 42.059 0.025 0.000 0.941 464 L HN 0.297 nan 8.230 nan 0.000 0.451 465 T N -1.162 113.617 114.554 0.375 0.000 3.035 465 T HA -0.039 4.306 4.350 -0.009 0.000 0.259 465 T C 1.550 176.381 174.700 0.218 0.000 1.078 465 T CA 0.729 63.037 62.100 0.347 0.000 1.132 465 T CB -0.167 68.827 68.868 0.210 0.000 0.900 465 T HN 0.389 nan 8.240 nan 0.000 0.480 466 N N 1.705 120.508 118.700 0.171 0.000 2.061 466 N HA -0.113 4.622 4.740 -0.009 0.000 0.193 466 N C 2.174 177.765 175.510 0.136 0.000 1.030 466 N CA 1.143 54.273 53.050 0.133 0.000 0.856 466 N CB -0.186 38.365 38.487 0.106 0.000 1.023 466 N HN 0.341 nan 8.380 nan 0.000 0.424 467 A N 0.561 123.460 122.820 0.133 0.000 1.972 467 A HA -0.146 4.169 4.320 -0.009 0.000 0.219 467 A C 2.397 180.077 177.584 0.160 0.000 1.169 467 A CA 1.067 53.177 52.037 0.121 0.000 0.635 467 A CB -0.864 18.188 19.000 0.087 0.000 0.810 467 A HN 0.495 nan 8.150 nan 0.000 0.446 468 C N -0.695 118.730 119.300 0.208 0.000 2.453 468 C HA -0.044 4.411 4.460 -0.009 0.000 0.277 468 C C 2.510 177.673 174.990 0.289 0.000 1.262 468 C CA 0.837 60.024 59.018 0.281 0.000 1.718 468 C CB -1.408 26.508 27.740 0.293 0.000 2.031 468 C HN 0.627 nan 8.230 nan 0.000 0.480 469 I N 1.813 122.509 120.570 0.209 0.000 2.179 469 I HA -0.202 3.963 4.170 -0.009 0.000 0.242 469 I C 2.824 179.062 176.117 0.200 0.000 1.088 469 I CA 1.620 63.026 61.300 0.178 0.000 1.357 469 I CB -0.611 37.464 38.000 0.126 0.000 1.051 469 I HN 0.279 nan 8.210 nan 0.000 0.409 470 A N 0.601 123.531 122.820 0.182 0.000 1.883 470 A HA -0.235 4.080 4.320 -0.009 0.000 0.217 470 A C 2.260 179.987 177.584 0.239 0.000 1.186 470 A CA 1.743 53.885 52.037 0.175 0.000 0.624 470 A CB -0.869 18.209 19.000 0.131 0.000 0.822 470 A HN 0.376 nan 8.150 nan 0.000 0.444 471 L N -0.344 121.050 121.223 0.285 0.000 2.056 471 L HA -0.071 4.264 4.340 -0.009 0.000 0.207 471 L C 2.670 179.945 176.870 0.676 0.000 1.078 471 L CA 2.386 57.459 54.840 0.388 0.000 0.749 471 L CB -0.705 41.459 42.059 0.175 0.000 0.901 471 L HN 0.380 nan 8.230 nan 0.000 0.433 472 S N -1.289 114.815 115.700 0.672 0.000 2.359 472 S HA -0.234 4.231 4.470 -0.009 0.000 0.224 472 S C 1.987 176.827 174.600 0.401 0.000 1.035 472 S CA 1.378 59.896 58.200 0.530 0.000 1.018 472 S CB -0.235 63.109 63.200 0.239 0.000 0.876 472 S HN 0.562 nan 8.310 nan 0.000 0.448 473 Q N 0.675 120.656 119.800 0.303 0.000 2.167 473 Q HA 0.018 4.352 4.340 -0.009 0.000 0.202 473 Q C 2.394 178.551 176.000 0.262 0.000 0.970 473 Q CA 1.007 56.948 55.803 0.231 0.000 0.855 473 Q CB -0.390 28.447 28.738 0.165 0.000 0.911 473 Q HN 0.586 nan 8.270 nan 0.000 0.438 474 R N -0.845 119.841 120.500 0.309 0.000 2.083 474 R HA -0.172 4.163 4.340 -0.009 0.000 0.237 474 R C 2.096 178.635 176.300 0.398 0.000 1.137 474 R CA 1.550 57.829 56.100 0.300 0.000 0.951 474 R CB -0.286 30.208 30.300 0.324 0.000 0.851 474 R HN 0.305 nan 8.270 nan 0.000 0.434 475 W N 0.782 122.310 121.300 0.379 0.000 2.379 475 W HA -0.071 4.584 4.660 -0.009 0.000 0.307 475 W C 2.063 178.754 176.519 0.287 0.000 1.200 475 W CA 0.756 58.242 57.345 0.236 0.000 1.297 475 W CB -0.343 29.192 29.460 0.125 0.000 1.140 475 W HN -0.001 nan 8.180 nan 0.000 0.507 476 I N -0.015 120.809 120.570 0.424 0.000 2.163 476 I HA -0.315 3.850 4.170 -0.009 0.000 0.243 476 I C 2.453 178.701 176.117 0.219 0.000 1.085 476 I CA 2.000 63.453 61.300 0.254 0.000 1.347 476 I CB -0.911 37.189 38.000 0.167 0.000 1.044 476 I HN 0.024 nan 8.210 nan 0.000 0.408 477 T N -1.234 113.449 114.554 0.214 0.000 3.129 477 T HA 0.350 4.694 4.350 -0.009 0.000 0.251 477 T C 0.735 175.542 174.700 0.179 0.000 1.117 477 T CA -0.005 62.191 62.100 0.159 0.000 1.034 477 T CB -0.350 68.586 68.868 0.113 0.000 0.968 477 T HN 0.219 nan 8.240 nan 0.000 0.526 478 A N 2.058 125.042 122.820 0.273 0.000 2.425 478 A HA 0.540 4.855 4.320 -0.009 0.000 0.249 478 A C 0.434 178.186 177.584 0.280 0.000 1.084 478 A CA -0.551 51.616 52.037 0.216 0.000 0.781 478 A CB 0.420 19.539 19.000 0.199 0.000 1.019 478 A HN 0.328 nan 8.150 nan 0.000 0.490 479 K N 0.896 121.375 120.400 0.131 0.000 2.240 479 K HA 0.212 4.527 4.320 -0.009 0.000 0.237 479 K C 1.064 177.715 176.600 0.084 0.000 1.027 479 K CA -0.607 55.764 56.287 0.139 0.000 0.937 479 K CB 0.494 33.035 32.500 0.068 0.000 1.171 479 K HN 0.876 nan 8.250 nan 0.000 0.479 480 E N 1.211 121.469 120.200 0.097 0.000 2.114 480 E HA -0.258 4.087 4.350 -0.009 0.000 0.199 480 E C 0.712 177.299 176.600 -0.022 0.000 1.008 480 E CA 2.026 58.449 56.400 0.039 0.000 0.810 480 E CB 0.066 29.792 29.700 0.042 0.000 0.739 480 E HN 0.583 nan 8.360 nan 0.000 0.456 481 D N -0.255 120.131 120.400 -0.023 0.000 2.378 481 D HA -0.138 4.497 4.640 -0.009 0.000 0.227 481 D C 0.755 176.998 176.300 -0.095 0.000 1.012 481 D CA 0.587 54.557 54.000 -0.050 0.000 0.905 481 D CB -0.106 40.670 40.800 -0.039 0.000 0.895 481 D HN 0.172 nan 8.370 nan 0.000 0.532 482 D N -0.115 120.216 120.400 -0.115 0.000 2.367 482 D HA 0.101 4.736 4.640 -0.009 0.000 0.207 482 D C 2.133 178.254 176.300 -0.298 0.000 1.034 482 D CA -0.074 53.799 54.000 -0.213 0.000 0.861 482 D CB 0.532 41.217 40.800 -0.191 0.000 0.943 482 D HN 0.274 nan 8.370 nan 0.000 0.515 483 L N 0.766 121.887 121.223 -0.171 0.000 2.141 483 L HA -0.142 4.193 4.340 -0.009 0.000 0.209 483 L C 2.160 178.978 176.870 -0.086 0.000 1.094 483 L CA 0.783 55.573 54.840 -0.082 0.000 0.763 483 L CB -0.382 41.626 42.059 -0.085 0.000 0.908 483 L HN -0.014 nan 8.230 nan 0.000 0.437 484 N N 0.135 118.755 118.700 -0.133 0.000 2.272 484 N HA -0.206 4.529 4.740 -0.009 0.000 0.185 484 N C 1.906 177.306 175.510 -0.184 0.000 1.014 484 N CA 1.439 54.416 53.050 -0.122 0.000 0.870 484 N CB 0.043 38.467 38.487 -0.106 0.000 0.975 484 N HN 0.327 nan 8.380 nan 0.000 0.433 485 S N -1.456 114.039 115.700 -0.342 0.000 2.522 485 S HA 0.049 4.514 4.470 -0.009 0.000 0.227 485 S C 0.353 174.673 174.600 -0.466 0.000 0.986 485 S CA -0.178 57.774 58.200 -0.413 0.000 0.929 485 S CB -0.518 62.369 63.200 -0.522 0.000 0.769 485 S HN 0.131 nan 8.310 nan 0.000 0.529 486 F N 2.914 122.701 119.950 -0.272 0.000 2.418 486 F HA 0.540 5.062 4.527 -0.008 0.000 0.341 486 F C 0.904 176.631 175.800 -0.122 0.000 1.120 486 F CA -0.620 57.239 58.000 -0.235 0.000 1.232 486 F CB 0.391 39.132 39.000 -0.431 0.000 1.175 486 F HN 0.198 nan 8.300 nan 0.000 0.569 487 N N 0.367 119.183 118.700 0.192 0.000 2.504 487 N HA 0.280 5.014 4.740 -0.009 0.000 0.268 487 N C 0.151 175.803 175.510 0.237 0.000 1.184 487 N CA -0.048 53.072 53.050 0.117 0.000 0.875 487 N CB 1.963 40.481 38.487 0.051 0.000 1.630 487 N HN 0.589 nan 8.380 nan 0.000 0.486 488 A N 1.218 124.141 122.820 0.172 0.000 2.093 488 A HA -0.189 4.126 4.320 -0.009 0.000 0.222 488 A C 1.814 179.469 177.584 0.119 0.000 1.162 488 A CA 2.634 54.791 52.037 0.200 0.000 0.655 488 A CB -1.060 17.996 19.000 0.092 0.000 0.805 488 A HN 0.844 nan 8.150 nan 0.000 0.461 489 T N -2.513 112.096 114.554 0.092 0.000 3.007 489 T HA -0.118 4.226 4.350 -0.009 0.000 0.270 489 T C 1.135 175.862 174.700 0.045 0.000 1.107 489 T CA 1.202 63.331 62.100 0.048 0.000 1.118 489 T CB -0.428 68.459 68.868 0.030 0.000 0.889 489 T HN 0.434 nan 8.240 nan 0.000 0.506 490 D N 1.762 122.225 120.400 0.106 0.000 2.190 490 D HA -0.036 4.599 4.640 -0.009 0.000 0.200 490 D C 1.768 178.029 176.300 -0.065 0.000 0.992 490 D CA 0.882 54.928 54.000 0.077 0.000 0.854 490 D CB -0.172 40.774 40.800 0.243 0.000 0.936 490 D HN 0.447 nan 8.370 nan 0.000 0.462 491 L N 0.559 121.703 121.223 -0.132 0.000 2.567 491 L HA 0.077 4.412 4.340 -0.009 0.000 0.225 491 L C 2.259 179.072 176.870 -0.095 0.000 1.119 491 L CA 0.029 54.748 54.840 -0.201 0.000 0.871 491 L CB -0.114 41.769 42.059 -0.293 0.000 1.036 491 L HN 0.046 nan 8.230 nan 0.000 0.459 492 K N -0.253 120.117 120.400 -0.051 0.000 2.147 492 K HA -0.146 4.169 4.320 -0.009 0.000 0.205 492 K C 0.384 176.968 176.600 -0.027 0.000 1.049 492 K CA 1.395 57.664 56.287 -0.030 0.000 0.936 492 K CB -0.008 32.483 32.500 -0.014 0.000 0.722 492 K HN 0.219 nan 8.250 nan 0.000 0.446 493 D N 1.053 121.437 120.400 -0.027 0.000 2.463 493 D HA 0.186 4.821 4.640 -0.009 0.000 0.224 493 D C -0.258 176.028 176.300 -0.023 0.000 1.174 493 D CA 0.024 54.012 54.000 -0.020 0.000 0.829 493 D CB 0.363 41.157 40.800 -0.010 0.000 0.993 493 D HN 0.190 nan 8.370 nan 0.000 0.497 494 L N 1.318 122.523 121.223 -0.031 0.000 2.307 494 L HA 0.241 4.576 4.340 -0.009 0.000 0.284 494 L C 0.999 177.857 176.870 -0.020 0.000 1.023 494 L CA -0.606 54.221 54.840 -0.023 0.000 0.810 494 L CB 1.756 43.794 42.059 -0.034 0.000 1.231 494 L HN -0.087 nan 8.230 nan 0.000 0.423 495 S N 0.371 116.060 115.700 -0.019 0.000 2.617 495 S HA 0.075 4.540 4.470 -0.009 0.000 0.259 495 S C 1.274 175.890 174.600 0.028 0.000 1.301 495 S CA -0.152 58.044 58.200 -0.007 0.000 0.984 495 S CB 1.284 64.470 63.200 -0.023 0.000 0.954 495 S HN 0.741 nan 8.310 nan 0.000 0.572 496 S N 0.094 115.807 115.700 0.023 0.000 2.400 496 S HA -0.226 4.239 4.470 -0.009 0.000 0.232 496 S C 1.457 176.049 174.600 -0.013 0.000 1.025 496 S CA 1.535 59.723 58.200 -0.021 0.000 0.993 496 S CB -1.107 62.045 63.200 -0.080 0.000 0.808 496 S HN 0.846 nan 8.310 nan 0.000 0.478 497 H N 1.480 120.580 119.070 0.050 0.000 2.357 497 H HA 0.091 4.641 4.556 -0.009 0.000 0.301 497 H C 2.508 177.982 175.328 0.243 0.000 1.082 497 H CA 1.845 57.992 56.048 0.166 0.000 1.342 497 H CB -0.286 29.601 29.762 0.208 0.000 1.389 497 H HN 0.507 nan 8.280 nan 0.000 0.511 498 Q N -0.393 119.546 119.800 0.232 0.000 2.167 498 Q HA -0.101 4.234 4.340 -0.009 0.000 0.202 498 Q C 1.958 178.093 176.000 0.224 0.000 0.970 498 Q CA 0.771 56.719 55.803 0.243 0.000 0.855 498 Q CB -0.008 28.786 28.738 0.094 0.000 0.911 498 Q HN 0.284 nan 8.270 nan 0.000 0.438 499 L N 1.107 122.411 121.223 0.134 0.000 2.056 499 L HA -0.159 4.176 4.340 -0.009 0.000 0.207 499 L C 1.831 178.765 176.870 0.107 0.000 1.078 499 L CA 1.795 56.701 54.840 0.110 0.000 0.749 499 L CB -0.630 41.438 42.059 0.014 0.000 0.901 499 L HN 0.150 nan 8.230 nan 0.000 0.433 500 N N -0.525 118.220 118.700 0.075 0.000 2.120 500 N HA -0.248 4.487 4.740 -0.009 0.000 0.188 500 N C 1.872 177.420 175.510 0.062 0.000 1.024 500 N CA 1.426 54.498 53.050 0.036 0.000 0.852 500 N CB -0.061 38.456 38.487 0.049 0.000 1.003 500 N HN 0.387 nan 8.380 nan 0.000 0.424 501 E N -0.501 119.800 120.200 0.169 0.000 2.107 501 E HA -0.114 4.231 4.350 -0.009 0.000 0.191 501 E C 1.664 178.328 176.600 0.107 0.000 0.982 501 E CA 0.657 57.132 56.400 0.124 0.000 0.809 501 E CB -0.616 29.215 29.700 0.218 0.000 0.756 501 E HN 0.454 nan 8.360 nan 0.000 0.459 502 F N 0.762 120.743 119.950 0.051 0.000 2.091 502 F HA -0.182 4.340 4.527 -0.008 0.000 0.299 502 F C 1.714 177.502 175.800 -0.020 0.000 1.103 502 F CA 1.657 59.675 58.000 0.031 0.000 1.228 502 F CB -0.415 38.604 39.000 0.031 0.000 0.984 502 F HN 0.073 nan 8.300 nan 0.000 0.477 503 L N -0.178 120.812 121.223 -0.388 0.000 2.109 503 L HA -0.100 4.234 4.340 -0.009 0.000 0.207 503 L C 2.814 179.489 176.870 -0.324 0.000 1.086 503 L CA 0.942 55.487 54.840 -0.491 0.000 0.760 503 L CB -1.108 40.752 42.059 -0.331 0.000 0.910 503 L HN 0.289 nan 8.230 nan 0.000 0.437 504 A N -0.643 122.060 122.820 -0.196 0.000 1.902 504 A HA -0.219 4.095 4.320 -0.009 0.000 0.217 504 A C 2.260 179.752 177.584 -0.152 0.000 1.181 504 A CA 1.287 53.236 52.037 -0.147 0.000 0.623 504 A CB -0.369 18.576 19.000 -0.092 0.000 0.818 504 A HN 0.366 nan 8.150 nan 0.000 0.443 505 Q N -0.576 119.138 119.800 -0.145 0.000 2.084 505 Q HA -0.130 4.205 4.340 -0.009 0.000 0.202 505 Q C 2.224 178.142 176.000 -0.138 0.000 0.978 505 Q CA 2.127 57.868 55.803 -0.102 0.000 0.844 505 Q CB -0.820 27.895 28.738 -0.038 0.000 0.898 505 Q HN 0.689 nan 8.270 nan 0.000 0.426 506 T N 1.797 116.198 114.554 -0.255 0.000 2.770 506 T HA -0.092 4.253 4.350 -0.009 0.000 0.263 506 T C 1.894 176.478 174.700 -0.193 0.000 1.039 506 T CA 0.610 62.563 62.100 -0.246 0.000 1.142 506 T CB -0.345 68.243 68.868 -0.467 0.000 0.868 506 T HN 0.070 nan 8.240 nan 0.000 0.435 507 L N 1.571 122.660 121.223 -0.223 0.000 2.089 507 L HA -0.177 4.158 4.340 -0.009 0.000 0.213 507 L C 2.367 179.147 176.870 -0.150 0.000 1.079 507 L CA 1.775 56.498 54.840 -0.194 0.000 0.758 507 L CB -0.767 41.160 42.059 -0.219 0.000 0.891 507 L HN 0.297 nan 8.230 nan 0.000 0.433 508 Q N -1.221 118.504 119.800 -0.125 0.000 2.291 508 Q HA -0.174 4.160 4.340 -0.009 0.000 0.206 508 Q C 1.453 177.405 176.000 -0.080 0.000 0.976 508 Q CA 1.255 57.001 55.803 -0.095 0.000 0.875 508 Q CB 0.073 28.766 28.738 -0.074 0.000 0.927 508 Q HN 0.398 nan 8.270 nan 0.000 0.450 509 R N -0.729 119.723 120.500 -0.080 0.000 2.468 509 R HA 0.272 4.606 4.340 -0.009 0.000 0.280 509 R C -0.328 175.926 176.300 -0.078 0.000 0.963 509 R CA -0.028 56.035 56.100 -0.062 0.000 1.083 509 R CB 0.779 31.059 30.300 -0.034 0.000 1.200 509 R HN 0.041 nan 8.270 nan 0.000 0.541 510 A N 2.190 124.948 122.820 -0.104 0.000 2.425 510 A HA 0.360 4.674 4.320 -0.009 0.000 0.242 510 A C -1.880 175.637 177.584 -0.111 0.000 1.077 510 A CA -1.021 50.943 52.037 -0.121 0.000 0.781 510 A CB -0.236 18.673 19.000 -0.152 0.000 1.020 510 A HN 0.033 nan 8.150 nan 0.000 0.494 511 P HA 0.396 nan 4.420 nan 0.000 0.275 511 P C -0.938 176.284 177.300 -0.129 0.000 1.228 511 P CA -0.237 62.780 63.100 -0.139 0.000 0.786 511 P CB 0.567 32.181 31.700 -0.143 0.000 0.927 512 L N 3.978 125.117 121.223 -0.140 0.000 2.358 512 L HA 0.518 4.853 4.340 -0.009 0.000 0.268 512 L C -2.081 174.676 176.870 -0.189 0.000 1.032 512 L CA -2.136 52.609 54.840 -0.158 0.000 0.805 512 L CB 0.143 42.143 42.059 -0.097 0.000 1.253 512 L HN 0.283 nan 8.230 nan 0.000 0.452 513 P HA -0.004 nan 4.420 nan 0.000 0.267 513 P C 0.512 177.743 177.300 -0.116 0.000 1.200 513 P CA -0.269 62.710 63.100 -0.202 0.000 0.772 513 P CB 0.489 32.026 31.700 -0.273 0.000 0.855 514 L N 3.916 125.070 121.223 -0.116 0.000 2.042 514 L HA -0.105 4.229 4.340 -0.009 0.000 0.210 514 L C 2.205 178.962 176.870 -0.187 0.000 1.076 514 L CA 2.579 57.310 54.840 -0.181 0.000 0.749 514 L CB -1.613 40.350 42.059 -0.159 0.000 0.893 514 L HN 0.544 nan 8.230 nan 0.000 0.432 515 G N -2.045 106.724 108.800 -0.051 0.000 2.442 515 G HA2 -0.331 3.624 3.960 -0.009 0.000 0.219 515 G HA3 -0.331 3.624 3.960 -0.009 0.000 0.219 515 G C 1.324 176.277 174.900 0.088 0.000 1.141 515 G CA 1.115 46.217 45.100 0.003 0.000 0.763 515 G HN 0.543 nan 8.290 nan 0.000 0.554 516 H N 0.454 119.527 119.070 0.005 0.000 2.290 516 H HA -0.043 4.508 4.556 -0.008 0.000 0.298 516 H C 2.643 177.973 175.328 0.004 0.000 1.087 516 H CA 1.144 57.277 56.048 0.142 0.000 1.291 516 H CB -0.261 29.619 29.762 0.197 0.000 1.369 516 H HN 0.223 nan 8.280 nan 0.000 0.492 517 I N 0.994 121.553 120.570 -0.017 0.000 2.226 517 I HA -0.205 3.960 4.170 -0.009 0.000 0.245 517 I C 2.002 177.948 176.117 -0.285 0.000 1.100 517 I CA 1.258 62.475 61.300 -0.138 0.000 1.374 517 I CB -0.905 36.940 38.000 -0.259 0.000 1.057 517 I HN 0.236 nan 8.210 nan 0.000 0.413 518 K N 0.127 120.189 120.400 -0.562 0.000 2.097 518 K HA -0.219 4.096 4.320 -0.009 0.000 0.206 518 K C 2.233 178.733 176.600 -0.166 0.000 1.049 518 K CA 1.247 57.186 56.287 -0.580 0.000 0.933 518 K CB -0.166 32.033 32.500 -0.501 0.000 0.717 518 K HN 0.033 nan 8.250 nan 0.000 0.442 519 R N 1.368 121.825 120.500 -0.070 0.000 2.081 519 R HA -0.041 4.294 4.340 -0.009 0.000 0.235 519 R C 2.094 178.370 176.300 -0.040 0.000 1.131 519 R CA 1.532 57.645 56.100 0.022 0.000 0.960 519 R CB -0.414 29.977 30.300 0.153 0.000 0.856 519 R HN 0.165 nan 8.270 nan 0.000 0.436 520 M N -0.108 119.400 119.600 -0.154 0.000 2.108 520 M HA -0.242 4.233 4.480 -0.009 0.000 0.261 520 M C 2.083 178.156 176.300 -0.379 0.000 1.066 520 M CA 2.123 57.129 55.300 -0.489 0.000 1.107 520 M CB -0.158 32.157 32.600 -0.476 0.000 1.356 520 M HN 0.194 nan 8.290 nan 0.000 0.406 521 Q N 0.699 120.493 119.800 -0.010 0.000 2.084 521 Q HA -0.241 4.093 4.340 -0.009 0.000 0.202 521 Q C 1.659 177.639 176.000 -0.033 0.000 0.978 521 Q CA 2.334 58.189 55.803 0.086 0.000 0.844 521 Q CB -0.383 28.704 28.738 0.582 0.000 0.898 521 Q HN 0.676 nan 8.270 nan 0.000 0.426 522 E N -0.846 119.335 120.200 -0.031 0.000 2.110 522 E HA -0.147 4.198 4.350 -0.009 0.000 0.193 522 E C 1.637 178.180 176.600 -0.096 0.000 0.988 522 E CA 1.801 58.183 56.400 -0.029 0.000 0.804 522 E CB 0.070 29.764 29.700 -0.010 0.000 0.745 522 E HN 0.360 nan 8.360 nan 0.000 0.458 523 V N -2.109 117.677 119.914 -0.214 0.000 3.125 523 V HA 0.052 4.167 4.120 -0.009 0.000 0.249 523 V C 1.430 177.382 176.094 -0.237 0.000 1.113 523 V CA 0.431 62.583 62.300 -0.246 0.000 1.106 523 V CB -0.423 31.215 31.823 -0.309 0.000 0.768 523 V HN 0.173 nan 8.190 nan 0.000 0.468 524 Y N 0.723 120.788 120.300 -0.391 0.000 2.462 524 Y HA 0.388 4.932 4.550 -0.009 0.000 0.253 524 Y C 1.340 176.880 175.900 -0.600 0.000 1.095 524 Y CA -0.683 57.017 58.100 -0.666 0.000 1.283 524 Y CB -0.904 36.683 38.460 -1.455 0.000 1.138 524 Y HN 0.492 nan 8.280 nan 0.000 0.522 525 N N 0.341 118.861 118.700 -0.301 0.000 2.705 525 N HA -0.254 4.481 4.740 -0.009 0.000 0.255 525 N C -0.034 175.377 175.510 -0.165 0.000 1.008 525 N CA -0.147 52.808 53.050 -0.159 0.000 0.742 525 N CB -0.923 37.526 38.487 -0.063 0.000 0.906 525 N HN 0.078 nan 8.380 nan 0.000 0.541 526 F N 0.344 120.061 119.950 -0.389 0.000 2.293 526 F HA -0.046 4.476 4.527 -0.008 0.000 0.300 526 F C 2.129 177.684 175.800 -0.408 0.000 1.086 526 F CA 1.024 58.624 58.000 -0.667 0.000 1.375 526 F CB -0.565 37.443 39.000 -1.654 0.000 1.045 526 F HN 0.372 nan 8.300 nan 0.000 0.516 527 N N -0.176 118.564 118.700 0.067 0.000 2.272 527 N HA -0.162 4.573 4.740 -0.009 0.000 0.185 527 N C 1.871 177.450 175.510 0.114 0.000 1.014 527 N CA 0.768 53.958 53.050 0.234 0.000 0.870 527 N CB -0.169 38.461 38.487 0.238 0.000 0.975 527 N HN 0.235 nan 8.380 nan 0.000 0.433 528 A N 0.695 123.552 122.820 0.062 0.000 2.119 528 A HA 0.090 4.405 4.320 -0.009 0.000 0.216 528 A C 0.896 178.500 177.584 0.034 0.000 1.152 528 A CA 0.133 52.194 52.037 0.040 0.000 0.708 528 A CB -0.084 18.930 19.000 0.024 0.000 0.805 528 A HN 0.147 nan 8.150 nan 0.000 0.460 529 I N 1.445 122.038 120.570 0.038 0.000 2.517 529 I HA -0.006 4.159 4.170 -0.009 0.000 0.285 529 I C 0.540 176.666 176.117 0.015 0.000 1.106 529 I CA -0.413 60.900 61.300 0.022 0.000 1.402 529 I CB 0.630 38.637 38.000 0.012 0.000 1.399 529 I HN 0.218 nan 8.210 nan 0.000 0.535 530 N N 4.130 122.834 118.700 0.007 0.000 2.415 530 N HA -0.075 4.660 4.740 -0.009 0.000 0.176 530 N C 0.726 176.233 175.510 -0.006 0.000 1.042 530 N CA 0.325 53.377 53.050 0.003 0.000 0.902 530 N CB -0.103 38.387 38.487 0.005 0.000 0.986 530 N HN 0.569 nan 8.380 nan 0.000 0.447 531 N N 2.083 120.777 118.700 -0.010 0.000 2.315 531 N HA -0.086 4.649 4.740 -0.009 0.000 0.270 531 N C 1.171 176.660 175.510 -0.036 0.000 1.329 531 N CA 0.203 53.245 53.050 -0.013 0.000 0.860 531 N CB 0.688 39.160 38.487 -0.025 0.000 1.095 531 N HN 0.169 nan 8.380 nan 0.000 0.487 532 S N 3.592 119.273 115.700 -0.031 0.000 2.382 532 S HA -0.120 4.344 4.470 -0.009 0.000 0.228 532 S C 1.259 175.687 174.600 -0.285 0.000 1.027 532 S CA 0.737 58.840 58.200 -0.162 0.000 0.991 532 S CB -0.035 63.136 63.200 -0.049 0.000 0.823 532 S HN 0.640 nan 8.310 nan 0.000 0.469 533 E N 1.288 121.470 120.200 -0.030 0.000 2.072 533 E HA 0.029 4.374 4.350 -0.009 0.000 0.191 533 E C 2.168 178.796 176.600 0.046 0.000 0.985 533 E CA 1.062 57.516 56.400 0.090 0.000 0.801 533 E CB -0.353 29.448 29.700 0.169 0.000 0.750 533 E HN 0.604 nan 8.360 nan 0.000 0.452 534 I N 0.749 121.303 120.570 -0.026 0.000 2.252 534 I HA -0.236 3.928 4.170 -0.009 0.000 0.245 534 I C 2.806 178.879 176.117 -0.073 0.000 1.102 534 I CA 0.907 62.157 61.300 -0.084 0.000 1.385 534 I CB -0.180 37.744 38.000 -0.127 0.000 1.064 534 I HN -0.012 nan 8.210 nan 0.000 0.414 535 R N 0.673 121.143 120.500 -0.051 0.000 2.075 535 R HA -0.223 4.112 4.340 -0.009 0.000 0.232 535 R C 2.420 178.716 176.300 -0.006 0.000 1.126 535 R CA 1.569 57.676 56.100 0.012 0.000 0.963 535 R CB -0.393 29.898 30.300 -0.015 0.000 0.858 535 R HN 0.257 nan 8.270 nan 0.000 0.435 536 F N 1.489 121.261 119.950 -0.298 0.000 2.069 536 F HA -0.204 4.318 4.527 -0.009 0.000 0.298 536 F C 2.035 177.740 175.800 -0.158 0.000 1.113 536 F CA 1.762 59.569 58.000 -0.321 0.000 1.214 536 F CB -0.257 38.390 39.000 -0.588 0.000 0.978 536 F HN -0.078 nan 8.300 nan 0.000 0.474 537 R N -0.316 119.955 120.500 -0.383 0.000 2.081 537 R HA -0.238 4.097 4.340 -0.009 0.000 0.235 537 R C 2.418 178.552 176.300 -0.276 0.000 1.131 537 R CA 1.787 57.613 56.100 -0.457 0.000 0.960 537 R CB -1.301 28.858 30.300 -0.236 0.000 0.856 537 R HN 0.659 nan 8.270 nan 0.000 0.436 538 W N 1.798 122.893 121.300 -0.342 0.000 2.335 538 W HA -0.211 4.444 4.660 -0.008 0.000 0.311 538 W C 1.429 177.839 176.519 -0.182 0.000 1.213 538 W CA 1.230 58.423 57.345 -0.253 0.000 1.274 538 W CB -0.173 29.161 29.460 -0.211 0.000 1.148 538 W HN 0.074 nan 8.180 nan 0.000 0.498 539 L N 0.607 121.642 121.223 -0.313 0.000 2.083 539 L HA -0.196 4.139 4.340 -0.009 0.000 0.209 539 L C 2.839 179.463 176.870 -0.409 0.000 1.083 539 L CA 1.304 55.887 54.840 -0.429 0.000 0.752 539 L CB -0.865 41.046 42.059 -0.246 0.000 0.899 539 L HN -0.064 nan 8.230 nan 0.000 0.433 540 R N -0.242 120.001 120.500 -0.429 0.000 2.096 540 R HA -0.172 4.162 4.340 -0.009 0.000 0.235 540 R C 2.237 178.327 176.300 -0.351 0.000 1.127 540 R CA 1.218 57.079 56.100 -0.399 0.000 0.968 540 R CB -0.492 29.497 30.300 -0.517 0.000 0.861 540 R HN 0.197 nan 8.270 nan 0.000 0.440 541 L N 0.546 121.551 121.223 -0.363 0.000 2.046 541 L HA -0.169 4.165 4.340 -0.009 0.000 0.208 541 L C 2.079 178.739 176.870 -0.350 0.000 1.077 541 L CA 1.676 56.331 54.840 -0.309 0.000 0.747 541 L CB -0.463 41.457 42.059 -0.231 0.000 0.896 541 L HN 0.157 nan 8.230 nan 0.000 0.432 542 C N -0.553 118.456 119.300 -0.485 0.000 2.453 542 C HA -0.083 4.371 4.460 -0.009 0.000 0.277 542 C C 2.693 177.526 174.990 -0.261 0.000 1.262 542 C CA 0.388 59.173 59.018 -0.388 0.000 1.718 542 C CB -0.809 26.621 27.740 -0.516 0.000 2.031 542 C HN 0.551 nan 8.230 nan 0.000 0.480 543 I N 0.859 121.255 120.570 -0.290 0.000 2.202 543 I HA -0.178 3.986 4.170 -0.009 0.000 0.242 543 I C 2.553 178.425 176.117 -0.408 0.000 1.091 543 I CA 1.631 62.763 61.300 -0.280 0.000 1.368 543 I CB -1.608 36.297 38.000 -0.159 0.000 1.058 543 I HN 0.509 nan 8.210 nan 0.000 0.410 544 Q N 0.189 119.804 119.800 -0.308 0.000 2.226 544 Q HA -0.119 4.215 4.340 -0.009 0.000 0.204 544 Q C 1.953 177.770 176.000 -0.305 0.000 0.975 544 Q CA 1.497 57.132 55.803 -0.281 0.000 0.866 544 Q CB -0.103 28.505 28.738 -0.216 0.000 0.915 544 Q HN 0.392 nan 8.270 nan 0.000 0.440 545 S N 0.378 115.899 115.700 -0.298 0.000 2.631 545 S HA 0.037 4.502 4.470 -0.009 0.000 0.217 545 S C -0.100 174.321 174.600 -0.298 0.000 0.958 545 S CA 0.019 58.065 58.200 -0.257 0.000 0.920 545 S CB 0.310 63.386 63.200 -0.208 0.000 0.776 545 S HN 0.218 nan 8.310 nan 0.000 0.517 546 K N -0.161 119.921 120.400 -0.529 0.000 3.218 546 K HA -0.149 4.166 4.320 -0.009 0.000 0.276 546 K C -0.937 175.562 176.600 -0.169 0.000 1.173 546 K CA 0.495 56.297 56.287 -0.809 0.000 0.812 546 K CB -2.040 30.201 32.500 -0.432 0.000 1.275 546 K HN 0.545 nan 8.250 nan 0.000 0.504 547 W N 2.730 123.871 121.300 -0.265 0.000 2.357 547 W HA 0.236 4.891 4.660 -0.009 0.000 0.317 547 W C 1.137 177.707 176.519 0.086 0.000 1.101 547 W CA -1.008 56.296 57.345 -0.068 0.000 1.380 547 W CB 0.142 29.519 29.460 -0.138 0.000 1.266 547 W HN 0.173 nan 8.180 nan 0.000 0.419 548 E N 2.017 122.441 120.200 0.373 0.000 2.160 548 E HA -0.249 4.096 4.350 -0.009 0.000 0.195 548 E C 1.147 177.685 176.600 -0.103 0.000 0.991 548 E CA 1.673 58.183 56.400 0.184 0.000 0.810 548 E CB 0.265 30.055 29.700 0.150 0.000 0.742 548 E HN 0.396 nan 8.360 nan 0.000 0.466 549 D N 0.316 120.476 120.400 -0.399 0.000 2.221 549 D HA -0.136 4.498 4.640 -0.009 0.000 0.204 549 D C 1.640 177.608 176.300 -0.554 0.000 0.982 549 D CA 1.182 54.838 54.000 -0.574 0.000 0.857 549 D CB -0.132 40.058 40.800 -1.017 0.000 0.934 549 D HN 0.204 nan 8.370 nan 0.000 0.475 550 A N -0.121 122.350 122.820 -0.582 0.000 2.123 550 A HA 0.031 4.346 4.320 -0.009 0.000 0.214 550 A C 2.155 179.610 177.584 -0.215 0.000 1.152 550 A CA 0.084 51.875 52.037 -0.410 0.000 0.728 550 A CB -0.417 18.351 19.000 -0.387 0.000 0.814 550 A HN 0.158 nan 8.150 nan 0.000 0.464 551 I N 0.883 121.375 120.570 -0.130 0.000 2.118 551 I HA -0.206 3.959 4.170 -0.009 0.000 0.241 551 I C -0.266 175.786 176.117 -0.109 0.000 1.070 551 I CA 1.845 63.100 61.300 -0.075 0.000 1.327 551 I CB -0.955 37.012 38.000 -0.055 0.000 1.034 551 I HN 0.260 nan 8.210 nan 0.000 0.405 552 P HA -0.135 nan 4.420 nan 0.000 0.220 552 P C 1.901 179.137 177.300 -0.106 0.000 1.148 552 P CA 1.525 64.564 63.100 -0.101 0.000 0.803 552 P CB -0.045 31.602 31.700 -0.089 0.000 0.782 553 L N -0.562 120.586 121.223 -0.125 0.000 2.072 553 L HA -0.068 4.267 4.340 -0.009 0.000 0.205 553 L C 2.768 179.568 176.870 -0.117 0.000 1.079 553 L CA 1.558 56.333 54.840 -0.109 0.000 0.752 553 L CB -1.289 40.699 42.059 -0.118 0.000 0.906 553 L HN -0.056 nan 8.230 nan 0.000 0.436 554 A N 0.128 122.863 122.820 -0.142 0.000 1.930 554 A HA -0.120 4.195 4.320 -0.009 0.000 0.217 554 A C 2.269 179.738 177.584 -0.192 0.000 1.175 554 A CA 1.210 53.155 52.037 -0.154 0.000 0.627 554 A CB -0.556 18.352 19.000 -0.154 0.000 0.815 554 A HN 0.327 nan 8.150 nan 0.000 0.443 555 L N -0.704 120.404 121.223 -0.191 0.000 2.093 555 L HA -0.160 4.175 4.340 -0.009 0.000 0.208 555 L C 2.608 179.353 176.870 -0.208 0.000 1.085 555 L CA 1.810 56.504 54.840 -0.243 0.000 0.755 555 L CB -0.292 41.668 42.059 -0.164 0.000 0.904 555 L HN 0.492 nan 8.230 nan 0.000 0.435 556 K N 0.360 120.679 120.400 -0.135 0.000 2.026 556 K HA -0.248 4.067 4.320 -0.009 0.000 0.208 556 K C 2.240 178.787 176.600 -0.088 0.000 1.048 556 K CA 1.718 57.949 56.287 -0.092 0.000 0.929 556 K CB -0.125 32.338 32.500 -0.062 0.000 0.713 556 K HN 0.129 nan 8.250 nan 0.000 0.439 557 M N 0.214 119.759 119.600 -0.091 0.000 2.159 557 M HA -0.105 4.370 4.480 -0.009 0.000 0.263 557 M C 1.951 178.209 176.300 -0.071 0.000 1.063 557 M CA 1.746 57.006 55.300 -0.068 0.000 1.110 557 M CB -0.078 32.482 32.600 -0.067 0.000 1.374 557 M HN 0.284 nan 8.290 nan 0.000 0.411 558 A N -0.377 122.349 122.820 -0.156 0.000 2.015 558 A HA -0.139 4.175 4.320 -0.009 0.000 0.219 558 A C 2.079 179.600 177.584 -0.104 0.000 1.163 558 A CA 2.063 53.978 52.037 -0.204 0.000 0.646 558 A CB -0.986 17.662 19.000 -0.587 0.000 0.806 558 A HN 0.704 nan 8.150 nan 0.000 0.448 559 T N -2.234 112.237 114.554 -0.138 0.000 3.000 559 T HA 0.043 4.388 4.350 -0.009 0.000 0.248 559 T C 1.504 176.195 174.700 -0.015 0.000 1.034 559 T CA 0.724 62.750 62.100 -0.123 0.000 1.060 559 T CB -0.237 68.383 68.868 -0.413 0.000 0.983 559 T HN 0.713 nan 8.240 nan 0.000 0.482 560 E N 1.464 121.662 120.200 -0.004 0.000 2.427 560 E HA 0.023 4.368 4.350 -0.009 0.000 0.196 560 E C 0.651 177.285 176.600 0.057 0.000 1.028 560 E CA 0.140 56.562 56.400 0.038 0.000 0.864 560 E CB -0.140 29.573 29.700 0.022 0.000 0.813 560 E HN 0.699 nan 8.360 nan 0.000 0.514 561 Q N -1.242 118.594 119.800 0.062 0.000 2.544 561 Q HA 0.582 4.917 4.340 -0.009 0.000 0.291 561 Q C 0.092 176.144 176.000 0.086 0.000 1.068 561 Q CA -0.654 55.198 55.803 0.082 0.000 0.785 561 Q CB 1.198 29.996 28.738 0.100 0.000 1.481 561 Q HN -0.000 nan 8.270 nan 0.000 0.430 562 G N -0.161 108.681 108.800 0.071 0.000 3.839 562 G HA2 0.117 4.072 3.960 -0.009 0.000 0.286 562 G HA3 0.117 4.072 3.960 -0.009 0.000 0.286 562 G C -0.531 174.325 174.900 -0.072 0.000 1.005 562 G CA -0.546 44.578 45.100 0.041 0.000 0.824 562 G HN 0.456 nan 8.290 nan 0.000 0.489 563 R N 0.950 121.396 120.500 -0.090 0.000 2.446 563 R HA 0.197 4.532 4.340 -0.009 0.000 0.314 563 R C 1.498 177.603 176.300 -0.325 0.000 1.003 563 R CA -0.254 55.680 56.100 -0.278 0.000 1.018 563 R CB 0.232 30.326 30.300 -0.343 0.000 0.945 563 R HN 0.164 nan 8.270 nan 0.000 0.419 564 M N 3.636 122.998 119.600 -0.396 0.000 2.213 564 M HA -0.214 4.260 4.480 -0.009 0.000 0.263 564 M C 2.008 178.148 176.300 -0.267 0.000 1.062 564 M CA 1.666 56.793 55.300 -0.289 0.000 1.105 564 M CB -0.279 32.120 32.600 -0.336 0.000 1.385 564 M HN 0.627 nan 8.290 nan 0.000 0.417 565 K N 0.457 120.603 120.400 -0.423 0.000 2.160 565 K HA -0.187 4.128 4.320 -0.009 0.000 0.206 565 K C 1.307 177.550 176.600 -0.594 0.000 1.047 565 K CA 1.576 57.556 56.287 -0.510 0.000 0.930 565 K CB 0.092 32.114 32.500 -0.796 0.000 0.720 565 K HN 0.171 nan 8.250 nan 0.000 0.450 566 F N -0.288 119.334 119.950 -0.546 0.000 2.399 566 F HA 0.109 4.631 4.527 -0.009 0.000 0.282 566 F C 2.490 178.203 175.800 -0.146 0.000 1.027 566 F CA 0.547 58.162 58.000 -0.642 0.000 1.333 566 F CB -0.979 37.743 39.000 -0.462 0.000 1.132 566 F HN -0.114 nan 8.300 nan 0.000 0.590 567 T N 0.743 115.355 114.554 0.097 0.000 2.746 567 T HA -0.142 4.203 4.350 -0.009 0.000 0.267 567 T C 2.165 176.997 174.700 0.220 0.000 1.039 567 T CA 1.443 63.635 62.100 0.153 0.000 1.142 567 T CB -0.176 68.780 68.868 0.146 0.000 0.866 567 T HN 0.098 nan 8.240 nan 0.000 0.444 568 R N 0.648 121.218 120.500 0.116 0.000 2.070 568 R HA -0.051 4.284 4.340 -0.009 0.000 0.232 568 R C -0.441 175.948 176.300 0.148 0.000 1.138 568 R CA 1.537 57.705 56.100 0.113 0.000 0.936 568 R CB -1.334 28.978 30.300 0.020 0.000 0.839 568 R HN 0.339 nan 8.270 nan 0.000 0.429 569 P HA -0.116 nan 4.420 nan 0.000 0.218 569 P C 1.098 178.500 177.300 0.170 0.000 1.149 569 P CA 1.165 64.377 63.100 0.188 0.000 0.817 569 P CB 0.003 31.897 31.700 0.324 0.000 0.785 570 L N -2.657 118.690 121.223 0.207 0.000 2.056 570 L HA -0.152 4.183 4.340 -0.009 0.000 0.207 570 L C 2.320 179.174 176.870 -0.027 0.000 1.078 570 L CA 1.390 56.261 54.840 0.051 0.000 0.749 570 L CB -0.878 41.179 42.059 -0.003 0.000 0.901 570 L HN -0.099 nan 8.230 nan 0.000 0.433 571 F N 0.423 120.387 119.950 0.023 0.000 2.171 571 F HA -0.221 4.301 4.527 -0.008 0.000 0.300 571 F C 2.633 178.423 175.800 -0.017 0.000 1.090 571 F CA 1.542 59.533 58.000 -0.016 0.000 1.293 571 F CB -0.296 38.670 39.000 -0.057 0.000 1.013 571 F HN -0.058 nan 8.300 nan 0.000 0.486 572 K N 0.188 120.698 120.400 0.183 0.000 2.057 572 K HA -0.177 4.138 4.320 -0.009 0.000 0.207 572 K C 1.730 178.380 176.600 0.083 0.000 1.049 572 K CA 1.844 58.193 56.287 0.103 0.000 0.931 572 K CB -0.165 32.371 32.500 0.059 0.000 0.714 572 K HN 0.048 nan 8.250 nan 0.000 0.440 573 D N 0.717 121.150 120.400 0.054 0.000 2.097 573 D HA -0.160 4.475 4.640 -0.009 0.000 0.195 573 D C 1.899 178.247 176.300 0.081 0.000 0.989 573 D CA 1.078 55.092 54.000 0.025 0.000 0.827 573 D CB -0.160 40.616 40.800 -0.040 0.000 0.966 573 D HN 0.185 nan 8.370 nan 0.000 0.456 574 L N 0.505 121.772 121.223 0.073 0.000 2.042 574 L HA -0.163 4.172 4.340 -0.009 0.000 0.210 574 L C 2.456 179.417 176.870 0.152 0.000 1.076 574 L CA 1.231 56.132 54.840 0.102 0.000 0.749 574 L CB -0.423 41.639 42.059 0.003 0.000 0.893 574 L HN -0.013 nan 8.230 nan 0.000 0.432 575 A N -0.188 122.729 122.820 0.161 0.000 1.969 575 A HA -0.088 4.227 4.320 -0.009 0.000 0.218 575 A C 2.411 180.194 177.584 0.332 0.000 1.169 575 A CA 1.599 53.782 52.037 0.242 0.000 0.635 575 A CB -0.554 18.556 19.000 0.182 0.000 0.810 575 A HN 0.399 nan 8.150 nan 0.000 0.445 576 A N -1.795 121.146 122.820 0.202 0.000 2.169 576 A HA 0.302 4.617 4.320 -0.009 0.000 0.212 576 A C 0.615 178.319 177.584 0.200 0.000 1.153 576 A CA 0.012 52.138 52.037 0.148 0.000 0.756 576 A CB -0.251 18.795 19.000 0.076 0.000 0.813 576 A HN 0.425 nan 8.150 nan 0.000 0.471 577 F N 2.562 122.536 119.950 0.040 0.000 2.413 577 F HA 0.288 4.810 4.527 -0.009 0.000 0.359 577 F C 0.984 176.814 175.800 0.050 0.000 1.122 577 F CA -1.805 56.208 58.000 0.022 0.000 1.160 577 F CB 0.574 39.576 39.000 0.003 0.000 1.146 577 F HN 0.357 nan 8.300 nan 0.000 0.514 578 D N 4.081 124.592 120.400 0.186 0.000 2.158 578 D HA -0.250 4.384 4.640 -0.009 0.000 0.197 578 D C 1.341 177.513 176.300 -0.213 0.000 0.995 578 D CA 1.519 55.508 54.000 -0.018 0.000 0.846 578 D CB -0.178 40.625 40.800 0.006 0.000 0.941 578 D HN 0.397 nan 8.370 nan 0.000 0.456 579 K N 0.017 120.034 120.400 -0.639 0.000 2.209 579 K HA -0.025 4.290 4.320 -0.009 0.000 0.204 579 K C 2.053 178.357 176.600 -0.493 0.000 1.048 579 K CA 1.372 57.255 56.287 -0.673 0.000 0.940 579 K CB -0.200 31.709 32.500 -0.986 0.000 0.729 579 K HN 0.482 nan 8.250 nan 0.000 0.451 580 S N -0.974 114.437 115.700 -0.482 0.000 2.540 580 S HA 0.020 4.485 4.470 -0.009 0.000 0.222 580 S C 1.646 176.222 174.600 -0.040 0.000 1.008 580 S CA -0.378 57.705 58.200 -0.195 0.000 0.939 580 S CB -0.188 62.938 63.200 -0.124 0.000 0.865 580 S HN 0.282 nan 8.310 nan 0.000 0.499 581 H N 2.625 121.650 119.070 -0.075 0.000 2.289 581 H HA -0.149 4.401 4.556 -0.009 0.000 0.296 581 H C 0.983 176.321 175.328 0.016 0.000 1.091 581 H CA 2.441 58.488 56.048 -0.001 0.000 1.274 581 H CB -0.323 29.439 29.762 -0.001 0.000 1.364 581 H HN 0.348 nan 8.280 nan 0.000 0.490 582 D N 0.464 120.883 120.400 0.031 0.000 2.104 582 D HA -0.153 4.481 4.640 -0.009 0.000 0.194 582 D C 2.484 178.763 176.300 -0.035 0.000 0.994 582 D CA 1.159 55.153 54.000 -0.010 0.000 0.830 582 D CB -0.404 40.419 40.800 0.038 0.000 0.959 582 D HN 0.590 nan 8.370 nan 0.000 0.452 583 Q N 0.590 120.374 119.800 -0.025 0.000 2.124 583 Q HA -0.063 4.272 4.340 -0.009 0.000 0.202 583 Q C 2.259 178.278 176.000 0.030 0.000 0.977 583 Q CA 1.457 57.256 55.803 -0.006 0.000 0.850 583 Q CB -0.182 28.541 28.738 -0.024 0.000 0.901 583 Q HN 0.235 nan 8.270 nan 0.000 0.429 584 A N 0.696 123.528 122.820 0.021 0.000 1.851 584 A HA -0.185 4.130 4.320 -0.009 0.000 0.216 584 A C 2.406 180.113 177.584 0.206 0.000 1.195 584 A CA 1.716 53.843 52.037 0.149 0.000 0.622 584 A CB -1.013 18.055 19.000 0.114 0.000 0.831 584 A HN 0.216 nan 8.150 nan 0.000 0.444 585 V N 0.105 120.017 119.914 -0.003 0.000 2.287 585 V HA -0.303 3.811 4.120 -0.009 0.000 0.248 585 V C 2.679 178.825 176.094 0.087 0.000 1.053 585 V CA 2.368 64.671 62.300 0.005 0.000 1.027 585 V CB -0.866 30.878 31.823 -0.132 0.000 0.646 585 V HN 0.516 nan 8.190 nan 0.000 0.447 586 R N -0.421 120.113 120.500 0.056 0.000 2.096 586 R HA -0.142 4.193 4.340 -0.009 0.000 0.235 586 R C 2.360 178.727 176.300 0.111 0.000 1.127 586 R CA 1.916 58.053 56.100 0.063 0.000 0.968 586 R CB -0.649 29.675 30.300 0.041 0.000 0.861 586 R HN 0.531 nan 8.270 nan 0.000 0.440 587 T N 0.259 114.921 114.554 0.180 0.000 2.857 587 T HA -0.162 4.183 4.350 -0.009 0.000 0.266 587 T C 1.401 176.297 174.700 0.326 0.000 1.048 587 T CA 1.111 63.366 62.100 0.258 0.000 1.139 587 T CB -0.370 68.631 68.868 0.222 0.000 0.874 587 T HN 0.295 nan 8.240 nan 0.000 0.455 588 Y N 2.421 122.815 120.300 0.156 0.000 2.097 588 Y HA -0.199 4.346 4.550 -0.008 0.000 0.282 588 Y C 2.547 178.442 175.900 -0.007 0.000 1.152 588 Y CA 1.358 59.409 58.100 -0.083 0.000 1.136 588 Y CB -0.553 37.665 38.460 -0.403 0.000 0.975 588 Y HN 0.058 nan 8.280 nan 0.000 0.498 589 Q N 0.585 120.247 119.800 -0.230 0.000 2.112 589 Q HA -0.238 4.097 4.340 -0.009 0.000 0.206 589 Q C 2.139 178.022 176.000 -0.195 0.000 0.987 589 Q CA 2.254 57.886 55.803 -0.285 0.000 0.858 589 Q CB -0.426 28.252 28.738 -0.100 0.000 0.905 589 Q HN 0.706 nan 8.270 nan 0.000 0.420 590 E N -0.648 119.523 120.200 -0.049 0.000 2.106 590 E HA -0.163 4.181 4.350 -0.009 0.000 0.192 590 E C 1.679 178.231 176.600 -0.079 0.000 0.984 590 E CA 0.890 57.270 56.400 -0.034 0.000 0.806 590 E CB -0.062 29.664 29.700 0.043 0.000 0.750 590 E HN 0.484 nan 8.360 nan 0.000 0.458 591 H N -0.007 119.021 119.070 -0.070 0.000 2.562 591 H HA 0.042 4.593 4.556 -0.009 0.000 0.267 591 H C 1.793 177.073 175.328 -0.081 0.000 0.959 591 H CA 0.936 56.969 56.048 -0.025 0.000 1.204 591 H CB 0.242 30.050 29.762 0.077 0.000 1.430 591 H HN 0.033 nan 8.280 nan 0.000 0.545 592 K N 1.125 121.440 120.400 -0.142 0.000 2.059 592 K HA -0.213 4.102 4.320 -0.009 0.000 0.212 592 K C 2.186 178.730 176.600 -0.094 0.000 1.050 592 K CA 1.796 57.939 56.287 -0.240 0.000 0.927 592 K CB -0.346 31.779 32.500 -0.625 0.000 0.714 592 K HN 0.191 nan 8.250 nan 0.000 0.447 593 A N 0.694 123.457 122.820 -0.094 0.000 1.972 593 A HA -0.125 4.189 4.320 -0.009 0.000 0.219 593 A C 2.070 179.646 177.584 -0.015 0.000 1.169 593 A CA 1.863 53.867 52.037 -0.055 0.000 0.635 593 A CB -0.622 18.340 19.000 -0.062 0.000 0.810 593 A HN 0.628 nan 8.150 nan 0.000 0.446 594 S N -1.704 113.998 115.700 0.004 0.000 2.577 594 S HA 0.445 4.910 4.470 -0.009 0.000 0.219 594 S C 0.570 175.224 174.600 0.089 0.000 0.962 594 S CA -0.399 57.827 58.200 0.043 0.000 0.921 594 S CB -0.370 62.850 63.200 0.034 0.000 0.789 594 S HN 0.433 nan 8.310 nan 0.000 0.497 595 M N 1.454 121.108 119.600 0.090 0.000 2.267 595 M HA 0.315 4.790 4.480 -0.009 0.000 0.303 595 M C 0.405 176.770 176.300 0.109 0.000 1.164 595 M CA -0.550 54.828 55.300 0.131 0.000 1.060 595 M CB 0.334 33.020 32.600 0.144 0.000 1.455 595 M HN 0.329 nan 8.290 nan 0.000 0.483 596 H N 2.213 121.313 119.070 0.051 0.000 2.848 596 H HA 0.078 4.628 4.556 -0.009 0.000 0.341 596 H C -1.775 173.543 175.328 -0.017 0.000 1.060 596 H CA -0.739 55.315 56.048 0.009 0.000 1.444 596 H CB 0.804 30.578 29.762 0.021 0.000 1.446 596 H HN 0.240 nan 8.280 nan 0.000 0.583 597 P HA -0.220 nan 4.420 nan 0.000 0.216 597 P C 1.315 178.605 177.300 -0.018 0.000 1.150 597 P CA 1.121 64.128 63.100 -0.156 0.000 0.843 597 P CB 0.246 31.795 31.700 -0.251 0.000 0.787 598 V N 0.007 119.988 119.914 0.112 0.000 2.407 598 V HA -0.151 3.964 4.120 -0.009 0.000 0.245 598 V C 2.614 178.742 176.094 0.056 0.000 1.041 598 V CA 2.403 64.758 62.300 0.090 0.000 1.040 598 V CB -1.825 30.050 31.823 0.085 0.000 0.671 598 V HN 0.162 nan 8.190 nan 0.000 0.455 599 T N 0.780 115.384 114.554 0.083 0.000 2.684 599 T HA -0.197 4.148 4.350 -0.009 0.000 0.267 599 T C 2.091 176.813 174.700 0.037 0.000 1.036 599 T CA 1.688 63.793 62.100 0.008 0.000 1.148 599 T CB -0.483 68.391 68.868 0.008 0.000 0.863 599 T HN 0.551 nan 8.240 nan 0.000 0.436 600 A N 1.918 124.796 122.820 0.095 0.000 1.908 600 A HA -0.097 4.218 4.320 -0.009 0.000 0.218 600 A C 2.309 179.969 177.584 0.126 0.000 1.181 600 A CA 1.705 53.843 52.037 0.169 0.000 0.627 600 A CB -0.691 18.384 19.000 0.126 0.000 0.818 600 A HN 0.394 nan 8.150 nan 0.000 0.445 601 M N -0.297 119.340 119.600 0.062 0.000 2.077 601 M HA -0.070 4.405 4.480 -0.009 0.000 0.261 601 M C 2.068 178.360 176.300 -0.012 0.000 1.070 601 M CA 1.753 57.077 55.300 0.039 0.000 1.125 601 M CB -0.768 31.852 32.600 0.034 0.000 1.339 601 M HN 0.432 nan 8.290 nan 0.000 0.409 602 L N -0.537 120.668 121.223 -0.030 0.000 2.083 602 L HA -0.194 4.141 4.340 -0.009 0.000 0.209 602 L C 2.423 179.213 176.870 -0.132 0.000 1.083 602 L CA 0.753 55.560 54.840 -0.056 0.000 0.752 602 L CB -0.737 41.297 42.059 -0.040 0.000 0.899 602 L HN 0.119 nan 8.230 nan 0.000 0.433 603 V N 0.113 119.898 119.914 -0.214 0.000 2.307 603 V HA -0.188 3.927 4.120 -0.009 0.000 0.245 603 V C 2.657 178.355 176.094 -0.660 0.000 1.045 603 V CA 1.928 63.967 62.300 -0.435 0.000 1.024 603 V CB -1.250 30.214 31.823 -0.599 0.000 0.651 603 V HN 0.560 nan 8.190 nan 0.000 0.449 604 G N -0.077 108.312 108.800 -0.684 0.000 2.529 604 G HA2 -0.334 3.621 3.960 -0.009 0.000 0.219 604 G HA3 -0.334 3.621 3.960 -0.009 0.000 0.219 604 G C 1.656 176.427 174.900 -0.214 0.000 1.177 604 G CA 1.326 46.154 45.100 -0.452 0.000 0.773 604 G HN 0.468 nan 8.290 nan 0.000 0.573 605 K N 0.102 120.428 120.400 -0.123 0.000 2.032 605 K HA -0.108 4.207 4.320 -0.009 0.000 0.209 605 K C 2.264 178.820 176.600 -0.074 0.000 1.048 605 K CA 1.432 57.682 56.287 -0.062 0.000 0.927 605 K CB -0.206 32.281 32.500 -0.022 0.000 0.712 605 K HN 0.148 nan 8.250 nan 0.000 0.441 606 D N 0.774 121.108 120.400 -0.110 0.000 2.158 606 D HA -0.160 4.475 4.640 -0.009 0.000 0.197 606 D C 1.666 177.917 176.300 -0.083 0.000 0.995 606 D CA 1.128 55.078 54.000 -0.084 0.000 0.846 606 D CB -0.033 40.710 40.800 -0.095 0.000 0.941 606 D HN 0.192 nan 8.370 nan 0.000 0.456 607 L N -0.564 120.564 121.223 -0.158 0.000 2.558 607 L HA 0.102 4.437 4.340 -0.009 0.000 0.225 607 L C 0.263 177.111 176.870 -0.036 0.000 1.128 607 L CA 0.012 54.785 54.840 -0.112 0.000 0.868 607 L CB -0.107 41.809 42.059 -0.238 0.000 1.006 607 L HN -0.056 nan 8.230 nan 0.000 0.454 608 K N 0.599 120.976 120.400 -0.038 0.000 3.244 608 K HA -0.143 4.172 4.320 -0.009 0.000 0.270 608 K C -0.548 176.062 176.600 0.017 0.000 1.016 608 K CA 0.481 56.769 56.287 0.002 0.000 0.754 608 K CB -1.508 31.009 32.500 0.028 0.000 1.326 608 K HN 0.327 nan 8.250 nan 0.000 0.465 609 V N -3.467 116.453 119.914 0.009 0.000 3.126 609 V HA 0.761 4.876 4.120 -0.009 0.000 0.314 609 V C 0.191 176.339 176.094 0.091 0.000 1.138 609 V CA -0.830 61.508 62.300 0.063 0.000 1.034 609 V CB 1.999 33.888 31.823 0.110 0.000 1.075 609 V HN 0.385 nan 8.190 nan 0.000 0.442 610 D N 0.000 120.456 120.400 0.093 0.000 6.856 610 D HA 0.000 4.635 4.640 -0.009 0.000 0.175 610 D CA 0.000 54.039 54.000 0.064 0.000 0.868 610 D CB 0.000 40.843 40.800 0.072 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683