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 3chr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PEIVDTCSLA SPASVCRTKH LHLRCSVDFT RRTLTGTAAL TVQSQEDNLR DATA SEQUENCE SLVLDTKDLT IEKVVINGQE VKYALGERQS YKGSPMEISL PIALSKNQEI DATA SEQUENCE VIEISFETSP KSSALQWLTP EQTSGKEHPY LFSQCQAIHC RAILPCQDTP DATA SEQUENCE SVKLTYTAEV SVPKELVALM SAIRDGETPD PEDPSRKIYK FIQKVPIPCY DATA SEQUENCE LIALVVGALE SRQIGPRTLV WSEKEQVEKS AYEFSETESM LKIAEDLGGP DATA SEQUENCE YVWGQYDLLV LPPSFPYGGM ENPCLTFVTP TLLAGDKSLS NVIAHEISHS DATA SEQUENCE WTGNLVTNKT WDHFWLNEGH TVYLERHICG RLFGEKFRHF NALGGWGELQ DATA SEQUENCE NSVKTFGETH PFTKLVVDLT DIDPDVAYSS VPYEKGFALL FYLEQLLGGP DATA SEQUENCE EIFLGFLKAY VEKFSYKSIT TDDWKDFLYS YFKDKVDVLN QVDWNAWLYS DATA SEQUENCE PGLPPIKPNY DMTLTNACIA LSQRWITAKE DDLNSFNATD LKDLSSHQLN DATA SEQUENCE EFLAQTLQRA PLPLGHIKRM QEVYNFNAIN NSEIRFRWLR LCIQSKWEDA DATA SEQUENCE IPLALKMATE QGRMKFTRPL FKDLAAFDKS HDQAVRTYQE HKASMHPVTA DATA SEQUENCE MLVGKDLKVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.019 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 E N 1.125 121.336 120.200 0.019 0.000 2.255 2 E HA 0.361 4.710 4.350 -0.002 0.000 0.245 2 E C -0.295 176.315 176.600 0.018 0.000 0.909 2 E CA -0.573 55.836 56.400 0.015 0.000 0.747 2 E CB 0.550 30.257 29.700 0.012 0.000 1.215 2 E HN 0.179 nan 8.360 nan 0.000 0.424 3 I N 3.290 123.871 120.570 0.019 0.000 2.919 3 I HA -0.097 4.072 4.170 -0.002 0.000 0.303 3 I C 0.425 176.558 176.117 0.026 0.000 1.221 3 I CA 0.498 61.815 61.300 0.028 0.000 1.444 3 I CB 0.088 38.101 38.000 0.022 0.000 1.331 3 I HN 0.112 nan 8.210 nan 0.000 0.572 4 V N 4.233 124.169 119.914 0.037 0.000 2.555 4 V HA 0.326 4.445 4.120 -0.002 0.000 0.302 4 V C -0.070 176.051 176.094 0.046 0.000 1.038 4 V CA -1.088 61.232 62.300 0.035 0.000 0.887 4 V CB 2.016 33.860 31.823 0.034 0.000 0.991 4 V HN 0.613 nan 8.190 nan 0.000 0.434 5 D N 3.093 123.517 120.400 0.039 0.000 2.352 5 D HA 0.135 4.774 4.640 -0.002 0.000 0.245 5 D C 1.430 177.773 176.300 0.072 0.000 1.224 5 D CA 0.297 54.328 54.000 0.052 0.000 0.879 5 D CB 1.656 42.474 40.800 0.031 0.000 1.057 5 D HN 0.842 nan 8.370 nan 0.000 0.491 6 T N -0.070 114.537 114.554 0.089 0.000 3.118 6 T HA -0.077 4.272 4.350 -0.002 0.000 0.260 6 T C 1.697 176.465 174.700 0.114 0.000 1.139 6 T CA 0.256 62.409 62.100 0.090 0.000 1.085 6 T CB -0.394 68.527 68.868 0.089 0.000 0.934 6 T HN 0.440 nan 8.240 nan 0.000 0.518 7 C N 1.340 120.730 119.300 0.149 0.000 2.696 7 C HA 0.482 4.941 4.460 -0.002 0.000 0.264 7 C C 1.347 176.417 174.990 0.132 0.000 1.288 7 C CA -0.690 58.438 59.018 0.182 0.000 1.717 7 C CB -1.177 26.708 27.740 0.243 0.000 1.893 7 C HN 0.590 nan 8.230 nan 0.000 0.577 8 S N -0.074 115.684 115.700 0.097 0.000 2.509 8 S HA 0.619 5.088 4.470 -0.002 0.000 0.297 8 S C 0.475 175.092 174.600 0.030 0.000 1.118 8 S CA -0.578 57.659 58.200 0.061 0.000 1.074 8 S CB 0.638 63.874 63.200 0.060 0.000 1.038 8 S HN 0.416 nan 8.310 nan 0.000 0.498 9 L N 3.108 124.337 121.223 0.010 0.000 2.513 9 L HA 0.370 4.708 4.340 -0.002 0.000 0.222 9 L C 1.440 178.313 176.870 0.005 0.000 1.096 9 L CA -0.101 54.739 54.840 -0.001 0.000 0.857 9 L CB -0.620 41.428 42.059 -0.018 0.000 1.026 9 L HN 0.694 nan 8.230 nan 0.000 0.469 10 A N 0.345 123.170 122.820 0.009 0.000 2.492 10 A HA 0.153 4.472 4.320 -0.002 0.000 0.236 10 A C 0.686 178.277 177.584 0.011 0.000 1.078 10 A CA -0.025 52.017 52.037 0.009 0.000 0.773 10 A CB 0.067 19.072 19.000 0.009 0.000 1.023 10 A HN 0.208 nan 8.150 nan 0.000 0.504 11 S N 2.987 118.693 115.700 0.010 0.000 2.546 11 S HA 0.266 4.735 4.470 -0.002 0.000 0.290 11 S C -1.798 172.808 174.600 0.010 0.000 1.290 11 S CA -0.446 57.761 58.200 0.011 0.000 1.069 11 S CB -0.063 63.143 63.200 0.011 0.000 0.846 11 S HN 0.664 nan 8.310 nan 0.000 0.495 12 P HA 0.159 nan 4.420 nan 0.000 0.274 12 P C 0.294 177.597 177.300 0.007 0.000 1.260 12 P CA -0.344 62.761 63.100 0.009 0.000 0.793 12 P CB 0.503 32.209 31.700 0.010 0.000 1.048 13 A N 0.516 123.338 122.820 0.003 0.000 2.119 13 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 13 A C 1.954 179.540 177.584 0.003 0.000 1.153 13 A CA 1.561 53.599 52.037 0.002 0.000 0.692 13 A CB -1.509 17.488 19.000 -0.004 0.000 0.799 13 A HN 0.613 nan 8.150 nan 0.000 0.458 14 S N -1.347 114.355 115.700 0.004 0.000 2.607 14 S HA 0.134 4.603 4.470 -0.002 0.000 0.224 14 S C 1.116 175.720 174.600 0.006 0.000 0.969 14 S CA 0.899 59.102 58.200 0.005 0.000 0.927 14 S CB 0.168 63.371 63.200 0.006 0.000 0.772 14 S HN 0.215 nan 8.310 nan 0.000 0.533 15 V N 0.306 120.224 119.914 0.007 0.000 3.137 15 V HA 0.302 4.420 4.120 -0.002 0.000 0.236 15 V C 0.829 176.928 176.094 0.008 0.000 1.260 15 V CA 0.586 62.891 62.300 0.008 0.000 1.244 15 V CB 0.460 32.289 31.823 0.009 0.000 1.016 15 V HN 0.873 nan 8.190 nan 0.000 0.477 16 C N -0.735 118.570 119.300 0.008 0.000 3.321 16 C HA 0.834 5.293 4.460 -0.002 0.000 0.329 16 C C -0.898 174.098 174.990 0.009 0.000 1.394 16 C CA -1.196 57.828 59.018 0.009 0.000 1.291 16 C CB 1.847 29.593 27.740 0.011 0.000 1.606 16 C HN 0.372 nan 8.230 nan 0.000 0.463 17 R N 0.219 120.726 120.500 0.011 0.000 2.548 17 R HA 0.628 4.967 4.340 -0.002 0.000 0.280 17 R C -1.118 175.193 176.300 0.018 0.000 1.061 17 R CA -0.156 55.952 56.100 0.013 0.000 0.915 17 R CB 2.412 32.718 30.300 0.011 0.000 1.210 17 R HN 0.906 nan 8.270 nan 0.000 0.442 18 T N 3.929 118.494 114.554 0.019 0.000 2.761 18 T HA 0.130 4.479 4.350 -0.002 0.000 0.296 18 T C 0.839 175.564 174.700 0.042 0.000 0.934 18 T CA -0.413 61.704 62.100 0.027 0.000 1.091 18 T CB 0.881 69.758 68.868 0.015 0.000 0.896 18 T HN 0.229 nan 8.240 nan 0.000 0.515 19 K N 1.586 122.024 120.400 0.063 0.000 2.334 19 K HA 0.163 4.482 4.320 -0.002 0.000 0.195 19 K C 0.387 177.086 176.600 0.166 0.000 1.045 19 K CA 0.466 56.803 56.287 0.082 0.000 1.004 19 K CB 0.147 32.683 32.500 0.060 0.000 0.837 19 K HN 0.743 nan 8.250 nan 0.000 0.510 20 H N -1.207 117.888 119.070 0.041 0.000 3.094 20 H HA 0.463 5.018 4.556 -0.002 0.000 0.346 20 H C -2.110 173.273 175.328 0.092 0.000 1.238 20 H CA -1.222 54.868 56.048 0.070 0.000 1.209 20 H CB 1.067 30.863 29.762 0.057 0.000 1.911 20 H HN -0.094 nan 8.280 nan 0.000 0.540 21 L N 4.106 124.990 121.223 -0.564 0.000 2.381 21 L HA 0.413 4.752 4.340 -0.002 0.000 0.274 21 L C -1.552 175.104 176.870 -0.358 0.000 0.988 21 L CA -0.341 54.317 54.840 -0.303 0.000 0.824 21 L CB 1.383 43.344 42.059 -0.164 0.000 1.263 21 L HN 0.820 nan 8.230 nan 0.000 0.410 22 H N 6.208 125.172 119.070 -0.177 0.000 2.519 22 H HA 0.394 4.949 4.556 -0.002 0.000 0.316 22 H C -1.699 173.657 175.328 0.047 0.000 1.065 22 H CA -0.712 55.329 56.048 -0.011 0.000 1.264 22 H CB 1.634 31.450 29.762 0.091 0.000 1.413 22 H HN 0.657 nan 8.280 nan 0.000 0.465 23 L N 6.931 127.931 121.223 -0.373 0.000 2.316 23 L HA 0.425 4.764 4.340 -0.002 0.000 0.280 23 L C -0.785 175.925 176.870 -0.267 0.000 1.006 23 L CA -0.565 54.159 54.840 -0.193 0.000 0.836 23 L CB 0.882 42.910 42.059 -0.051 0.000 1.221 23 L HN 0.678 nan 8.230 nan 0.000 0.418 24 R N 4.160 124.547 120.500 -0.189 0.000 2.437 24 R HA 0.656 4.995 4.340 -0.002 0.000 0.310 24 R C -1.018 175.255 176.300 -0.045 0.000 0.955 24 R CA -0.331 55.710 56.100 -0.098 0.000 0.851 24 R CB 1.702 31.958 30.300 -0.074 0.000 1.161 24 R HN 0.822 nan 8.270 nan 0.000 0.446 25 C N -0.663 118.629 119.300 -0.013 0.000 3.311 25 C HA 0.685 5.144 4.460 -0.002 0.000 0.325 25 C C -0.664 174.334 174.990 0.013 0.000 1.352 25 C CA -0.922 58.074 59.018 -0.036 0.000 1.308 25 C CB 1.731 29.477 27.740 0.010 0.000 1.619 25 C HN 0.685 nan 8.230 nan 0.000 0.469 26 S N -0.092 115.607 115.700 -0.001 0.000 2.536 26 S HA 0.781 5.250 4.470 -0.002 0.000 0.298 26 S C -0.964 173.684 174.600 0.081 0.000 1.083 26 S CA -0.370 57.860 58.200 0.050 0.000 0.995 26 S CB 1.492 64.710 63.200 0.030 0.000 1.058 26 S HN 1.136 nan 8.310 nan 0.000 0.488 27 V N 4.505 124.506 119.914 0.144 0.000 2.270 27 V HA 0.302 4.420 4.120 -0.002 0.000 0.263 27 V C -0.204 176.041 176.094 0.251 0.000 1.066 27 V CA -0.739 61.678 62.300 0.194 0.000 0.857 27 V CB 0.764 32.707 31.823 0.200 0.000 1.099 27 V HN 0.800 nan 8.190 nan 0.000 0.476 28 D N 3.139 123.629 120.400 0.152 0.000 2.365 28 D HA 0.227 4.865 4.640 -0.002 0.000 0.237 28 D C 0.628 176.903 176.300 -0.041 0.000 1.190 28 D CA -0.107 53.946 54.000 0.087 0.000 0.867 28 D CB 0.831 41.624 40.800 -0.010 0.000 1.050 28 D HN 0.390 nan 8.370 nan 0.000 0.491 29 F N 1.281 121.269 119.950 0.063 0.000 2.456 29 F HA -0.078 4.448 4.527 -0.002 0.000 0.298 29 F C 2.443 178.189 175.800 -0.090 0.000 1.104 29 F CA 0.660 58.691 58.000 0.050 0.000 1.435 29 F CB 0.284 39.379 39.000 0.157 0.000 1.078 29 F HN 0.310 nan 8.300 nan 0.000 0.546 30 T N -0.735 113.861 114.554 0.071 0.000 2.809 30 T HA -0.104 4.245 4.350 -0.002 0.000 0.260 30 T C 1.867 176.493 174.700 -0.124 0.000 1.039 30 T CA 1.059 63.153 62.100 -0.010 0.000 1.141 30 T CB -0.111 68.765 68.868 0.014 0.000 0.869 30 T HN 0.054 nan 8.240 nan 0.000 0.437 31 R N 0.624 121.019 120.500 -0.175 0.000 2.299 31 R HA 0.231 4.570 4.340 -0.002 0.000 0.197 31 R C 0.233 176.254 176.300 -0.465 0.000 0.971 31 R CA -0.036 55.919 56.100 -0.242 0.000 1.030 31 R CB 0.051 30.245 30.300 -0.176 0.000 0.932 31 R HN 0.222 nan 8.270 nan 0.000 0.477 32 R N 0.812 120.854 120.500 -0.762 0.000 3.225 32 R HA -0.158 4.181 4.340 -0.002 0.000 0.245 32 R C -0.692 174.763 176.300 -1.409 0.000 0.928 32 R CA 1.274 56.302 56.100 -1.787 0.000 0.632 32 R CB -2.743 26.574 30.300 -1.639 0.000 1.038 32 R HN 0.359 nan 8.270 nan 0.000 0.461 33 T N -2.499 111.651 114.554 -0.673 0.000 2.907 33 T HA 0.716 5.065 4.350 -0.002 0.000 0.292 33 T C 0.156 174.947 174.700 0.152 0.000 1.043 33 T CA -1.123 60.912 62.100 -0.108 0.000 1.003 33 T CB 2.489 71.300 68.868 -0.095 0.000 1.084 33 T HN 0.184 nan 8.240 nan 0.000 0.483 34 L N 2.636 123.996 121.223 0.228 0.000 2.276 34 L HA 0.485 4.824 4.340 -0.002 0.000 0.286 34 L C -0.071 176.805 176.870 0.010 0.000 1.024 34 L CA -0.689 54.251 54.840 0.167 0.000 0.826 34 L CB 1.393 43.595 42.059 0.238 0.000 1.211 34 L HN 0.872 nan 8.230 nan 0.000 0.422 35 T N 1.210 115.686 114.554 -0.130 0.000 2.824 35 T HA 0.856 5.205 4.350 -0.002 0.000 0.280 35 T C 0.342 174.735 174.700 -0.512 0.000 0.995 35 T CA -0.528 61.368 62.100 -0.340 0.000 1.009 35 T CB 2.353 71.106 68.868 -0.191 0.000 0.955 35 T HN 0.860 nan 8.240 nan 0.000 0.452 36 G N 1.455 109.703 108.800 -0.920 0.000 2.399 36 G HA2 0.520 4.479 3.960 -0.002 0.000 0.256 36 G HA3 0.520 4.479 3.960 -0.002 0.000 0.256 36 G C -0.994 173.540 174.900 -0.611 0.000 1.236 36 G CA -0.258 44.461 45.100 -0.635 0.000 0.914 36 G HN 1.002 nan 8.290 nan 0.000 0.482 37 T N -2.149 112.289 114.554 -0.192 0.000 2.863 37 T HA 0.828 5.176 4.350 -0.002 0.000 0.285 37 T C -0.390 174.451 174.700 0.235 0.000 1.009 37 T CA 0.129 62.259 62.100 0.050 0.000 0.989 37 T CB 1.971 70.854 68.868 0.026 0.000 1.004 37 T HN 2.077 nan 8.240 nan 0.000 0.455 38 A N 1.651 124.631 122.820 0.265 0.000 2.457 38 A HA 0.803 5.122 4.320 -0.002 0.000 0.283 38 A C -0.082 177.549 177.584 0.078 0.000 1.166 38 A CA -0.847 51.279 52.037 0.149 0.000 0.740 38 A CB 0.414 19.440 19.000 0.042 0.000 1.181 38 A HN 1.426 nan 8.150 nan 0.000 0.446 39 A N 3.331 126.198 122.820 0.078 0.000 2.249 39 A HA 0.682 5.001 4.320 -0.002 0.000 0.314 39 A C -0.513 177.110 177.584 0.065 0.000 1.290 39 A CA -0.300 51.793 52.037 0.092 0.000 0.893 39 A CB 0.112 19.208 19.000 0.160 0.000 1.165 39 A HN 0.803 nan 8.150 nan 0.000 0.530 40 L N 3.026 124.275 121.223 0.042 0.000 2.265 40 L HA 0.312 4.651 4.340 -0.002 0.000 0.289 40 L C 0.078 176.982 176.870 0.056 0.000 1.033 40 L CA -0.461 54.397 54.840 0.030 0.000 0.814 40 L CB 1.480 43.542 42.059 0.005 0.000 1.203 40 L HN 0.629 nan 8.230 nan 0.000 0.423 41 T N 3.153 117.759 114.554 0.087 0.000 2.769 41 T HA 0.281 4.630 4.350 -0.002 0.000 0.293 41 T C 0.206 174.943 174.700 0.061 0.000 0.931 41 T CA -0.141 62.011 62.100 0.087 0.000 1.139 41 T CB 0.762 69.709 68.868 0.133 0.000 0.881 41 T HN 0.199 nan 8.240 nan 0.000 0.532 42 V N 4.001 123.940 119.914 0.042 0.000 2.715 42 V HA 0.501 4.620 4.120 -0.002 0.000 0.310 42 V C -0.114 175.995 176.094 0.024 0.000 1.054 42 V CA -0.939 61.379 62.300 0.030 0.000 0.928 42 V CB 2.053 33.889 31.823 0.023 0.000 1.007 42 V HN 0.797 nan 8.190 nan 0.000 0.437 43 Q N 2.049 121.861 119.800 0.019 0.000 2.325 43 Q HA 0.494 4.833 4.340 -0.002 0.000 0.270 43 Q C -0.509 175.498 176.000 0.011 0.000 1.020 43 Q CA -0.245 55.566 55.803 0.014 0.000 0.785 43 Q CB 1.936 30.680 28.738 0.011 0.000 1.259 43 Q HN 0.808 nan 8.270 nan 0.000 0.452 44 S N 2.371 118.076 115.700 0.010 0.000 2.585 44 S HA 0.115 4.584 4.470 -0.002 0.000 0.273 44 S C 0.306 174.909 174.600 0.006 0.000 1.339 44 S CA 0.045 58.250 58.200 0.008 0.000 1.028 44 S CB 0.750 63.955 63.200 0.008 0.000 0.906 44 S HN 0.770 nan 8.310 nan 0.000 0.528 45 Q N 1.080 120.884 119.800 0.006 0.000 2.164 45 Q HA 0.227 4.566 4.340 -0.002 0.000 0.226 45 Q C -0.330 175.673 176.000 0.005 0.000 0.813 45 Q CA 0.139 55.945 55.803 0.005 0.000 0.978 45 Q CB 0.653 29.394 28.738 0.005 0.000 1.149 45 Q HN 0.900 nan 8.270 nan 0.000 0.489 46 E N 0.123 120.326 120.200 0.005 0.000 2.378 46 E HA 0.544 4.893 4.350 -0.002 0.000 0.265 46 E C -1.223 175.381 176.600 0.005 0.000 0.932 46 E CA -0.846 55.557 56.400 0.005 0.000 0.795 46 E CB 1.136 30.840 29.700 0.006 0.000 1.296 46 E HN -0.242 nan 8.360 nan 0.000 0.438 47 D N 0.413 120.816 120.400 0.005 0.000 2.312 47 D HA 0.198 4.837 4.640 -0.002 0.000 0.248 47 D C 0.020 176.324 176.300 0.005 0.000 1.086 47 D CA -0.117 53.886 54.000 0.005 0.000 0.948 47 D CB 0.383 41.185 40.800 0.004 0.000 1.162 47 D HN 0.543 nan 8.370 nan 0.000 0.446 48 N N 0.243 118.946 118.700 0.006 0.000 2.776 48 N HA -0.180 4.559 4.740 -0.002 0.000 0.250 48 N C -0.925 174.590 175.510 0.007 0.000 1.112 48 N CA 0.035 53.089 53.050 0.006 0.000 0.733 48 N CB -1.039 37.451 38.487 0.006 0.000 1.097 48 N HN 0.388 nan 8.380 nan 0.000 0.558 49 L N 1.285 122.513 121.223 0.008 0.000 2.565 49 L HA 0.135 4.474 4.340 -0.002 0.000 0.275 49 L C 1.379 178.256 176.870 0.011 0.000 1.137 49 L CA 0.621 55.467 54.840 0.010 0.000 0.915 49 L CB 0.278 42.343 42.059 0.010 0.000 1.232 49 L HN 0.104 nan 8.230 nan 0.000 0.473 50 R N 1.760 122.267 120.500 0.012 0.000 2.254 50 R HA 0.270 4.609 4.340 -0.002 0.000 0.193 50 R C -0.187 176.123 176.300 0.016 0.000 0.929 50 R CA 0.665 56.773 56.100 0.013 0.000 1.038 50 R CB 0.296 30.602 30.300 0.011 0.000 1.009 50 R HN 0.777 nan 8.270 nan 0.000 0.512 51 S N -0.139 115.571 115.700 0.016 0.000 2.552 51 S HA 0.534 5.003 4.470 -0.002 0.000 0.272 51 S C -1.151 173.461 174.600 0.019 0.000 1.150 51 S CA -1.281 56.931 58.200 0.021 0.000 0.849 51 S CB 1.399 64.612 63.200 0.022 0.000 1.113 51 S HN 0.108 nan 8.310 nan 0.000 0.458 52 L N -0.507 120.730 121.223 0.022 0.000 2.323 52 L HA 1.029 5.368 4.340 -0.002 0.000 0.265 52 L C -1.158 175.724 176.870 0.021 0.000 1.012 52 L CA -1.075 53.776 54.840 0.019 0.000 0.820 52 L CB 1.554 43.623 42.059 0.017 0.000 1.334 52 L HN 0.524 nan 8.230 nan 0.000 0.427 53 V N 2.460 122.384 119.914 0.016 0.000 2.459 53 V HA 0.574 4.692 4.120 -0.002 0.000 0.295 53 V C 0.009 176.109 176.094 0.009 0.000 1.029 53 V CA -0.401 61.908 62.300 0.016 0.000 0.874 53 V CB 1.380 33.210 31.823 0.013 0.000 0.985 53 V HN 0.671 nan 8.190 nan 0.000 0.438 54 L N 2.714 123.941 121.223 0.006 0.000 2.333 54 L HA 0.612 4.951 4.340 -0.002 0.000 0.269 54 L C -0.361 176.502 176.870 -0.012 0.000 1.010 54 L CA -0.787 54.048 54.840 -0.007 0.000 0.818 54 L CB 2.096 44.143 42.059 -0.020 0.000 1.306 54 L HN 0.540 nan 8.230 nan 0.000 0.430 55 D N 1.240 121.628 120.400 -0.019 0.000 2.304 55 D HA 0.378 5.017 4.640 -0.002 0.000 0.250 55 D C -0.259 176.018 176.300 -0.039 0.000 1.107 55 D CA 0.288 54.275 54.000 -0.023 0.000 0.885 55 D CB 1.879 42.671 40.800 -0.014 0.000 1.192 55 D HN 0.604 nan 8.370 nan 0.000 0.436 56 T N -0.911 113.622 114.554 -0.036 0.000 2.883 56 T HA 0.621 4.970 4.350 -0.002 0.000 0.301 56 T C -0.619 174.061 174.700 -0.033 0.000 1.158 56 T CA -1.039 61.036 62.100 -0.041 0.000 1.007 56 T CB 2.645 71.497 68.868 -0.027 0.000 1.186 56 T HN 0.255 nan 8.240 nan 0.000 0.499 57 K N 0.969 121.352 120.400 -0.028 0.000 2.656 57 K HA 0.346 4.665 4.320 -0.002 0.000 0.253 57 K C -1.079 175.523 176.600 0.003 0.000 1.002 57 K CA -0.524 55.754 56.287 -0.015 0.000 0.880 57 K CB 0.796 33.285 32.500 -0.019 0.000 1.232 57 K HN 0.800 nan 8.250 nan 0.000 0.456 58 D N 2.206 122.612 120.400 0.009 0.000 2.837 58 D HA -0.220 4.419 4.640 -0.002 0.000 0.230 58 D C -0.447 175.871 176.300 0.031 0.000 1.152 58 D CA 1.004 55.016 54.000 0.020 0.000 0.736 58 D CB -0.831 39.984 40.800 0.024 0.000 1.084 58 D HN 0.435 nan 8.370 nan 0.000 0.429 59 L N 0.608 121.847 121.223 0.028 0.000 2.289 59 L HA 0.241 4.580 4.340 -0.002 0.000 0.285 59 L C 0.812 177.717 176.870 0.059 0.000 1.049 59 L CA -0.228 54.640 54.840 0.046 0.000 0.804 59 L CB 1.461 43.526 42.059 0.010 0.000 1.195 59 L HN -0.191 nan 8.230 nan 0.000 0.428 60 T N 4.476 119.078 114.554 0.079 0.000 2.739 60 T HA 0.308 4.657 4.350 -0.002 0.000 0.298 60 T C 0.402 175.147 174.700 0.075 0.000 0.929 60 T CA -0.423 61.718 62.100 0.068 0.000 1.014 60 T CB 0.139 69.036 68.868 0.049 0.000 0.914 60 T HN 0.186 nan 8.240 nan 0.000 0.509 61 I N 4.118 124.718 120.570 0.050 0.000 2.372 61 I HA 0.102 4.271 4.170 -0.002 0.000 0.298 61 I C 1.495 177.599 176.117 -0.022 0.000 1.137 61 I CA 0.024 61.305 61.300 -0.031 0.000 1.314 61 I CB -0.137 37.762 38.000 -0.168 0.000 1.444 61 I HN 0.780 nan 8.210 nan 0.000 0.541 62 E N 6.979 127.169 120.200 -0.017 0.000 2.001 62 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 62 E C 0.488 177.075 176.600 -0.021 0.000 0.994 62 E CA 1.233 57.629 56.400 -0.007 0.000 0.815 62 E CB 0.510 30.197 29.700 -0.022 0.000 0.770 62 E HN 0.706 nan 8.360 nan 0.000 0.453 63 K N -1.145 119.218 120.400 -0.062 0.000 2.508 63 K HA 0.431 4.750 4.320 -0.002 0.000 0.260 63 K C -1.401 175.130 176.600 -0.116 0.000 0.949 63 K CA -0.780 55.468 56.287 -0.065 0.000 0.834 63 K CB 2.369 34.868 32.500 -0.001 0.000 1.365 63 K HN -0.124 nan 8.250 nan 0.000 0.437 64 V N 2.500 122.346 119.914 -0.114 0.000 2.284 64 V HA 0.216 4.335 4.120 -0.002 0.000 0.274 64 V C -0.635 175.460 176.094 0.001 0.000 1.023 64 V CA -0.869 61.383 62.300 -0.080 0.000 0.808 64 V CB 1.156 32.905 31.823 -0.124 0.000 1.035 64 V HN 0.587 nan 8.190 nan 0.000 0.445 65 V N 6.720 126.639 119.914 0.009 0.000 2.408 65 V HA 0.421 4.540 4.120 -0.002 0.000 0.267 65 V C 0.059 176.170 176.094 0.028 0.000 1.047 65 V CA 0.034 62.349 62.300 0.024 0.000 0.937 65 V CB 1.228 33.066 31.823 0.025 0.000 0.999 65 V HN 0.643 nan 8.190 nan 0.000 0.472 66 I N 5.018 125.606 120.570 0.031 0.000 2.466 66 I HA 0.440 4.609 4.170 -0.002 0.000 0.289 66 I C 0.194 176.327 176.117 0.027 0.000 1.026 66 I CA -0.659 60.659 61.300 0.030 0.000 1.078 66 I CB 1.789 39.808 38.000 0.031 0.000 1.249 66 I HN 0.608 nan 8.210 nan 0.000 0.429 67 N N 5.094 123.809 118.700 0.025 0.000 2.727 67 N HA -0.212 4.527 4.740 -0.002 0.000 0.249 67 N C 0.765 176.286 175.510 0.019 0.000 1.048 67 N CA 1.335 54.398 53.050 0.020 0.000 0.714 67 N CB -0.786 37.712 38.487 0.018 0.000 0.959 67 N HN 1.184 nan 8.380 nan 0.000 0.544 68 G N -2.128 106.685 108.800 0.021 0.000 2.420 68 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.221 68 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.221 68 G C 0.233 175.146 174.900 0.021 0.000 1.117 68 G CA 0.547 45.658 45.100 0.020 0.000 0.657 68 G HN 0.420 nan 8.290 nan 0.000 0.512 69 Q N 1.052 120.866 119.800 0.022 0.000 2.247 69 Q HA 0.649 4.988 4.340 -0.002 0.000 0.184 69 Q C 0.350 176.369 176.000 0.031 0.000 1.067 69 Q CA -0.024 55.794 55.803 0.025 0.000 1.115 69 Q CB 0.202 28.955 28.738 0.024 0.000 1.147 69 Q HN 0.701 nan 8.270 nan 0.000 0.599 70 E N 0.026 120.248 120.200 0.038 0.000 2.202 70 E HA 0.509 4.858 4.350 -0.002 0.000 0.272 70 E C -0.739 175.899 176.600 0.064 0.000 0.951 70 E CA -0.672 55.759 56.400 0.052 0.000 0.813 70 E CB 1.920 31.655 29.700 0.058 0.000 1.151 70 E HN 0.347 nan 8.360 nan 0.000 0.398 71 V N -0.867 119.100 119.914 0.088 0.000 3.126 71 V HA 0.494 4.613 4.120 -0.002 0.000 0.314 71 V C -0.322 175.865 176.094 0.156 0.000 1.138 71 V CA -1.194 61.164 62.300 0.096 0.000 1.034 71 V CB 1.768 33.638 31.823 0.079 0.000 1.075 71 V HN 0.467 nan 8.190 nan 0.000 0.442 72 K N 1.964 122.430 120.400 0.110 0.000 2.310 72 K HA 0.328 4.646 4.320 -0.002 0.000 0.290 72 K C -1.236 175.440 176.600 0.126 0.000 1.077 72 K CA -0.057 56.275 56.287 0.076 0.000 0.922 72 K CB 0.312 32.822 32.500 0.018 0.000 1.057 72 K HN 0.886 nan 8.250 nan 0.000 0.479 73 Y N 0.535 120.841 120.300 0.010 0.000 2.630 73 Y HA 0.762 5.311 4.550 -0.002 0.000 0.337 73 Y C -1.034 174.870 175.900 0.006 0.000 1.051 73 Y CA -1.367 56.738 58.100 0.009 0.000 1.121 73 Y CB 1.657 40.124 38.460 0.012 0.000 1.299 73 Y HN 0.366 nan 8.280 nan 0.000 0.498 74 A N 3.094 125.923 122.820 0.014 0.000 2.667 74 A HA 0.446 4.764 4.320 -0.002 0.000 0.291 74 A C -1.673 175.935 177.584 0.040 0.000 1.123 74 A CA -0.703 51.297 52.037 -0.062 0.000 0.832 74 A CB -0.184 18.783 19.000 -0.056 0.000 1.396 74 A HN 0.791 nan 8.150 nan 0.000 0.401 75 L N 2.840 124.100 121.223 0.063 0.000 2.433 75 L HA 0.417 4.756 4.340 -0.002 0.000 0.275 75 L C 1.354 178.237 176.870 0.022 0.000 1.128 75 L CA -0.175 54.706 54.840 0.068 0.000 0.875 75 L CB 0.440 42.553 42.059 0.089 0.000 1.171 75 L HN 0.790 nan 8.230 nan 0.000 0.463 76 G N 2.877 111.686 108.800 0.014 0.000 2.684 76 G HA2 0.141 4.100 3.960 -0.002 0.000 0.255 76 G HA3 0.141 4.100 3.960 -0.002 0.000 0.255 76 G C -0.006 174.891 174.900 -0.004 0.000 1.219 76 G CA -0.576 44.524 45.100 -0.000 0.000 0.901 76 G HN 0.806 nan 8.290 nan 0.000 0.548 77 E N -0.366 119.827 120.200 -0.011 0.000 2.398 77 E HA 0.196 4.545 4.350 -0.002 0.000 0.263 77 E C 0.384 176.970 176.600 -0.023 0.000 1.046 77 E CA -0.674 55.717 56.400 -0.014 0.000 0.908 77 E CB 0.838 30.529 29.700 -0.015 0.000 0.963 77 E HN 0.413 nan 8.360 nan 0.000 0.431 78 R N 1.546 122.032 120.500 -0.024 0.000 2.566 78 R HA -0.141 4.198 4.340 -0.002 0.000 0.273 78 R C -0.036 176.230 176.300 -0.057 0.000 0.981 78 R CA 0.954 57.032 56.100 -0.037 0.000 1.091 78 R CB 0.323 30.607 30.300 -0.027 0.000 0.924 78 R HN 0.687 nan 8.270 nan 0.000 0.411 79 Q N 2.624 122.369 119.800 -0.092 0.000 2.324 79 Q HA 0.161 4.499 4.340 -0.002 0.000 0.373 79 Q C -0.610 175.251 176.000 -0.232 0.000 0.909 79 Q CA -0.101 55.620 55.803 -0.137 0.000 1.135 79 Q CB 0.760 29.415 28.738 -0.138 0.000 1.313 79 Q HN 0.960 nan 8.270 nan 0.000 0.417 80 S N -0.811 114.793 115.700 -0.160 0.000 3.883 80 S HA -0.320 4.149 4.470 -0.002 0.000 0.629 80 S C 0.759 175.265 174.600 -0.156 0.000 2.196 80 S CA 1.120 59.232 58.200 -0.146 0.000 3.723 80 S CB -1.326 61.770 63.200 -0.174 0.000 0.251 80 S HN 0.717 nan 8.310 nan 0.000 0.932 81 Y N 1.241 121.530 120.300 -0.020 0.000 2.315 81 Y HA 0.133 4.682 4.550 -0.002 0.000 0.288 81 Y C 1.974 177.831 175.900 -0.072 0.000 1.154 81 Y CA 1.706 59.779 58.100 -0.044 0.000 1.229 81 Y CB -0.531 37.900 38.460 -0.047 0.000 0.980 81 Y HN 0.414 nan 8.280 nan 0.000 0.540 82 K N 1.083 121.145 120.400 -0.563 0.000 2.280 82 K HA 0.127 4.446 4.320 -0.002 0.000 0.202 82 K C 1.341 177.853 176.600 -0.148 0.000 1.047 82 K CA 0.670 56.776 56.287 -0.301 0.000 0.942 82 K CB -0.489 31.777 32.500 -0.390 0.000 0.739 82 K HN 0.666 nan 8.250 nan 0.000 0.457 83 G N 0.482 109.203 108.800 -0.132 0.000 2.584 83 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.229 83 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.229 83 G C -0.773 174.087 174.900 -0.067 0.000 1.320 83 G CA -0.376 44.680 45.100 -0.074 0.000 0.891 83 G HN 0.206 nan 8.290 nan 0.000 0.573 84 S N 2.538 118.215 115.700 -0.039 0.000 2.482 84 S HA 0.748 5.217 4.470 -0.002 0.000 0.303 84 S C -2.555 172.036 174.600 -0.014 0.000 1.091 84 S CA -0.876 57.309 58.200 -0.025 0.000 1.057 84 S CB 2.522 65.717 63.200 -0.008 0.000 1.031 84 S HN 0.779 nan 8.310 nan 0.000 0.485 85 P HA 0.191 nan 4.420 nan 0.000 0.271 85 P C -0.981 176.332 177.300 0.022 0.000 1.218 85 P CA -0.400 62.700 63.100 0.000 0.000 0.780 85 P CB 0.462 32.160 31.700 -0.002 0.000 0.901 86 M N 2.113 121.731 119.600 0.030 0.000 2.016 86 M HA 0.240 4.719 4.480 -0.002 0.000 0.315 86 M C -0.163 176.174 176.300 0.062 0.000 0.930 86 M CA -0.580 54.757 55.300 0.063 0.000 0.899 86 M CB 0.518 33.147 32.600 0.047 0.000 1.401 86 M HN 0.248 nan 8.290 nan 0.000 0.386 87 E N 4.148 124.387 120.200 0.065 0.000 2.259 87 E HA 0.348 4.697 4.350 -0.002 0.000 0.281 87 E C -1.448 175.203 176.600 0.085 0.000 1.037 87 E CA -0.201 56.232 56.400 0.055 0.000 0.854 87 E CB 0.884 30.604 29.700 0.034 0.000 1.051 87 E HN 0.759 nan 8.360 nan 0.000 0.409 88 I N 3.880 124.493 120.570 0.072 0.000 2.389 88 I HA 0.148 4.317 4.170 -0.002 0.000 0.288 88 I C -0.386 175.768 176.117 0.061 0.000 0.999 88 I CA -0.661 60.692 61.300 0.088 0.000 1.129 88 I CB 1.969 40.010 38.000 0.068 0.000 1.288 88 I HN 0.454 nan 8.210 nan 0.000 0.444 89 S N 7.085 122.823 115.700 0.064 0.000 2.481 89 S HA 0.410 4.879 4.470 -0.002 0.000 0.276 89 S C -0.071 174.555 174.600 0.043 0.000 1.247 89 S CA -0.474 57.752 58.200 0.044 0.000 1.053 89 S CB 0.229 63.450 63.200 0.035 0.000 0.925 89 S HN 0.326 nan 8.310 nan 0.000 0.491 90 L N 6.117 127.359 121.223 0.032 0.000 2.305 90 L HA 0.293 4.632 4.340 -0.002 0.000 0.281 90 L C -1.029 175.855 176.870 0.024 0.000 1.085 90 L CA -1.755 53.102 54.840 0.029 0.000 0.813 90 L CB 0.890 42.964 42.059 0.024 0.000 1.157 90 L HN 0.462 nan 8.230 nan 0.000 0.436 91 P HA 0.002 nan 4.420 nan 0.000 0.221 91 P C 0.160 177.469 177.300 0.016 0.000 1.150 91 P CA 0.988 64.100 63.100 0.021 0.000 0.800 91 P CB 0.434 32.147 31.700 0.022 0.000 0.787 92 I N -0.030 120.549 120.570 0.016 0.000 2.441 92 I HA 0.366 4.535 4.170 -0.002 0.000 0.295 92 I C 0.270 176.395 176.117 0.012 0.000 0.994 92 I CA -1.196 60.111 61.300 0.013 0.000 1.144 92 I CB 1.722 39.729 38.000 0.012 0.000 1.314 92 I HN -0.197 nan 8.210 nan 0.000 0.445 93 A N 7.453 130.279 122.820 0.010 0.000 2.457 93 A HA 0.437 4.756 4.320 -0.002 0.000 0.298 93 A C 0.022 177.612 177.584 0.009 0.000 1.288 93 A CA -0.269 51.774 52.037 0.009 0.000 0.956 93 A CB -0.608 18.397 19.000 0.008 0.000 1.135 93 A HN 0.675 nan 8.150 nan 0.000 0.535 94 L N 2.270 123.499 121.223 0.010 0.000 2.452 94 L HA 0.316 4.655 4.340 -0.002 0.000 0.267 94 L C 1.097 177.972 176.870 0.007 0.000 1.188 94 L CA 0.036 54.881 54.840 0.009 0.000 0.821 94 L CB 1.182 43.247 42.059 0.010 0.000 1.102 94 L HN 0.796 nan 8.230 nan 0.000 0.470 95 S N 2.213 117.917 115.700 0.006 0.000 2.751 95 S HA 0.348 4.817 4.470 -0.002 0.000 0.310 95 S C -0.415 174.188 174.600 0.004 0.000 1.128 95 S CA -0.943 57.260 58.200 0.004 0.000 0.931 95 S CB 1.567 64.769 63.200 0.003 0.000 1.177 95 S HN 0.545 nan 8.310 nan 0.000 0.530 96 K N 1.099 121.501 120.400 0.003 0.000 2.530 96 K HA -0.067 4.252 4.320 -0.002 0.000 0.280 96 K C 0.247 176.847 176.600 0.001 0.000 1.004 96 K CA 1.254 57.542 56.287 0.002 0.000 1.071 96 K CB -0.416 32.084 32.500 0.001 0.000 0.876 96 K HN 0.784 nan 8.250 nan 0.000 0.487 97 N N 1.133 119.833 118.700 0.001 0.000 2.857 97 N HA -0.253 4.486 4.740 -0.002 0.000 0.242 97 N C -0.876 174.634 175.510 0.001 0.000 0.983 97 N CA 1.271 54.321 53.050 -0.000 0.000 0.934 97 N CB -0.534 37.951 38.487 -0.003 0.000 1.115 97 N HN 0.632 nan 8.380 nan 0.000 0.593 98 Q N 0.911 120.712 119.800 0.002 0.000 2.311 98 Q HA 0.172 4.510 4.340 -0.002 0.000 0.272 98 Q C -0.049 175.955 176.000 0.006 0.000 1.012 98 Q CA 0.575 56.380 55.803 0.003 0.000 0.891 98 Q CB 0.748 29.488 28.738 0.004 0.000 1.201 98 Q HN 0.333 nan 8.270 nan 0.000 0.391 99 E N 1.539 121.743 120.200 0.007 0.000 2.267 99 E HA 0.691 5.040 4.350 -0.002 0.000 0.258 99 E C -0.717 175.892 176.600 0.015 0.000 1.074 99 E CA -0.682 55.725 56.400 0.012 0.000 0.915 99 E CB 1.445 31.152 29.700 0.011 0.000 1.186 99 E HN 0.420 nan 8.360 nan 0.000 0.439 100 I N 0.375 120.958 120.570 0.021 0.000 2.800 100 I HA 0.153 4.322 4.170 -0.002 0.000 0.294 100 I C -1.790 174.346 176.117 0.033 0.000 1.538 100 I CA -0.896 60.418 61.300 0.024 0.000 1.010 100 I CB 1.874 39.887 38.000 0.021 0.000 1.381 100 I HN 0.342 nan 8.210 nan 0.000 0.462 101 V N 5.910 125.845 119.914 0.035 0.000 2.370 101 V HA 0.636 4.755 4.120 -0.002 0.000 0.283 101 V C -0.591 175.527 176.094 0.040 0.000 1.023 101 V CA -0.254 62.073 62.300 0.045 0.000 0.857 101 V CB 1.310 33.166 31.823 0.054 0.000 0.985 101 V HN 0.493 nan 8.190 nan 0.000 0.443 102 I N 4.520 125.113 120.570 0.038 0.000 2.337 102 I HA 0.453 4.622 4.170 -0.002 0.000 0.285 102 I C 0.182 176.320 176.117 0.034 0.000 1.041 102 I CA -0.197 61.121 61.300 0.030 0.000 1.199 102 I CB 1.332 39.345 38.000 0.021 0.000 1.370 102 I HN 0.804 nan 8.210 nan 0.000 0.470 103 E N 7.379 127.602 120.200 0.038 0.000 2.167 103 E HA 0.465 4.814 4.350 -0.002 0.000 0.284 103 E C -1.013 175.606 176.600 0.031 0.000 1.016 103 E CA -0.453 55.976 56.400 0.048 0.000 0.817 103 E CB 0.997 30.732 29.700 0.057 0.000 1.080 103 E HN 0.527 nan 8.360 nan 0.000 0.397 104 I N 3.805 124.402 120.570 0.045 0.000 2.420 104 I HA 0.163 4.332 4.170 -0.002 0.000 0.282 104 I C -0.086 176.109 176.117 0.131 0.000 1.019 104 I CA -0.438 60.881 61.300 0.032 0.000 1.130 104 I CB 1.830 39.828 38.000 -0.003 0.000 1.262 104 I HN 0.393 nan 8.210 nan 0.000 0.454 105 S N 6.282 122.018 115.700 0.060 0.000 2.584 105 S HA 0.726 5.195 4.470 -0.002 0.000 0.273 105 S C -0.653 174.002 174.600 0.092 0.000 1.311 105 S CA -0.169 58.051 58.200 0.034 0.000 1.034 105 S CB 0.526 63.702 63.200 -0.040 0.000 0.939 105 S HN 0.435 nan 8.310 nan 0.000 0.513 106 F N 0.515 120.433 119.950 -0.053 0.000 2.719 106 F HA 0.706 5.232 4.527 -0.002 0.000 0.309 106 F C -1.117 174.666 175.800 -0.028 0.000 1.138 106 F CA -0.978 56.993 58.000 -0.049 0.000 0.943 106 F CB 1.192 40.160 39.000 -0.053 0.000 1.304 106 F HN 0.465 nan 8.300 nan 0.000 0.445 107 E N 1.076 121.381 120.200 0.175 0.000 2.293 107 E HA 0.540 4.889 4.350 -0.002 0.000 0.270 107 E C -1.329 175.411 176.600 0.233 0.000 0.879 107 E CA -1.058 55.406 56.400 0.107 0.000 0.756 107 E CB 2.322 32.030 29.700 0.013 0.000 1.208 107 E HN 0.852 nan 8.360 nan 0.000 0.428 108 T N 0.351 115.036 114.554 0.219 0.000 2.875 108 T HA 0.325 4.674 4.350 -0.002 0.000 0.284 108 T C 0.377 175.138 174.700 0.101 0.000 0.995 108 T CA -0.810 61.398 62.100 0.180 0.000 1.060 108 T CB 1.612 70.611 68.868 0.218 0.000 0.967 108 T HN 0.276 nan 8.240 nan 0.000 0.476 109 S N 2.888 118.632 115.700 0.073 0.000 2.558 109 S HA 0.165 4.634 4.470 -0.002 0.000 0.288 109 S C -1.398 173.223 174.600 0.035 0.000 1.318 109 S CA -1.193 57.026 58.200 0.032 0.000 1.056 109 S CB 0.085 63.301 63.200 0.027 0.000 0.853 109 S HN 0.614 nan 8.310 nan 0.000 0.505 110 P HA 0.029 nan 4.420 nan 0.000 0.225 110 P C -0.044 177.260 177.300 0.007 0.000 1.148 110 P CA 1.011 64.037 63.100 -0.124 0.000 0.779 110 P CB 0.107 31.668 31.700 -0.233 0.000 0.780 111 K N -0.777 119.634 120.400 0.018 0.000 2.681 111 K HA 0.182 4.501 4.320 -0.002 0.000 0.211 111 K C 0.169 176.790 176.600 0.036 0.000 1.075 111 K CA -0.144 56.157 56.287 0.022 0.000 1.141 111 K CB -0.117 32.383 32.500 0.001 0.000 0.896 111 K HN -0.120 nan 8.250 nan 0.000 0.470 112 S N 0.899 116.642 115.700 0.072 0.000 2.544 112 S HA -0.052 4.417 4.470 -0.002 0.000 0.290 112 S C 1.276 175.886 174.600 0.017 0.000 1.276 112 S CA -0.173 58.064 58.200 0.061 0.000 1.075 112 S CB 0.355 63.607 63.200 0.086 0.000 0.849 112 S HN 0.515 nan 8.310 nan 0.000 0.494 113 S N 4.073 119.812 115.700 0.064 0.000 2.595 113 S HA 0.038 4.507 4.470 -0.002 0.000 0.235 113 S C 1.471 176.074 174.600 0.006 0.000 0.974 113 S CA 0.382 58.633 58.200 0.085 0.000 0.942 113 S CB -0.186 63.182 63.200 0.281 0.000 0.766 113 S HN 0.850 nan 8.310 nan 0.000 0.536 114 A N 0.643 123.471 122.820 0.013 0.000 2.195 114 A HA 0.566 4.885 4.320 -0.002 0.000 0.210 114 A C 0.619 178.140 177.584 -0.105 0.000 1.165 114 A CA -0.032 51.993 52.037 -0.019 0.000 0.806 114 A CB -0.026 19.001 19.000 0.045 0.000 0.847 114 A HN 0.530 nan 8.150 nan 0.000 0.482 115 L N -0.504 120.582 121.223 -0.227 0.000 2.381 115 L HA 0.494 4.833 4.340 -0.002 0.000 0.268 115 L C -0.475 176.049 176.870 -0.577 0.000 0.997 115 L CA -0.481 54.108 54.840 -0.418 0.000 0.818 115 L CB 2.111 43.932 42.059 -0.397 0.000 1.310 115 L HN 0.218 nan 8.230 nan 0.000 0.416 116 Q N 1.754 121.045 119.800 -0.848 0.000 2.325 116 Q HA 0.367 4.706 4.340 -0.002 0.000 0.270 116 Q C -1.957 173.699 176.000 -0.573 0.000 1.020 116 Q CA -0.644 54.755 55.803 -0.675 0.000 0.785 116 Q CB 1.679 29.988 28.738 -0.714 0.000 1.259 116 Q HN 0.503 nan 8.270 nan 0.000 0.452 117 W N 4.665 125.834 121.300 -0.218 0.000 2.335 117 W HA 0.448 5.107 4.660 -0.002 0.000 0.307 117 W C -0.945 175.577 176.519 0.005 0.000 1.117 117 W CA -0.440 56.844 57.345 -0.102 0.000 1.228 117 W CB 0.718 30.099 29.460 -0.132 0.000 1.240 117 W HN 0.429 nan 8.180 nan 0.000 0.468 118 L N 3.067 124.480 121.223 0.317 0.000 2.334 118 L HA 0.572 4.911 4.340 -0.002 0.000 0.273 118 L C 0.882 177.929 176.870 0.294 0.000 1.013 118 L CA -0.672 54.323 54.840 0.258 0.000 0.816 118 L CB 1.534 43.725 42.059 0.221 0.000 1.278 118 L HN 0.441 nan 8.230 nan 0.000 0.431 119 T N -1.239 113.434 114.554 0.198 0.000 2.849 119 T HA 0.333 4.682 4.350 -0.002 0.000 0.284 119 T C -1.952 172.835 174.700 0.144 0.000 1.004 119 T CA -1.669 60.532 62.100 0.167 0.000 1.021 119 T CB 1.022 69.952 68.868 0.104 0.000 1.013 119 T HN 0.389 nan 8.240 nan 0.000 0.527 120 P HA -0.136 nan 4.420 nan 0.000 0.217 120 P C 1.181 178.512 177.300 0.051 0.000 1.151 120 P CA 1.238 64.381 63.100 0.072 0.000 0.849 120 P CB -0.010 31.706 31.700 0.027 0.000 0.787 121 E N -0.372 119.856 120.200 0.046 0.000 2.118 121 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 121 E C 1.983 178.609 176.600 0.042 0.000 0.992 121 E CA 1.131 57.551 56.400 0.034 0.000 0.804 121 E CB -0.796 28.920 29.700 0.027 0.000 0.741 121 E HN 0.440 nan 8.360 nan 0.000 0.458 122 Q N 0.306 120.141 119.800 0.060 0.000 2.472 122 Q HA 0.013 4.352 4.340 -0.002 0.000 0.208 122 Q C 0.502 176.531 176.000 0.047 0.000 0.958 122 Q CA 0.926 56.767 55.803 0.063 0.000 0.932 122 Q CB 0.085 28.874 28.738 0.084 0.000 1.007 122 Q HN 0.330 nan 8.270 nan 0.000 0.508 123 T N -4.268 110.317 114.554 0.051 0.000 2.910 123 T HA 0.311 4.660 4.350 -0.002 0.000 0.279 123 T C 1.086 175.806 174.700 0.033 0.000 0.989 123 T CA -0.613 61.509 62.100 0.037 0.000 0.968 123 T CB 1.595 70.520 68.868 0.096 0.000 1.135 123 T HN -0.168 nan 8.240 nan 0.000 0.562 124 S N 0.024 115.745 115.700 0.036 0.000 2.377 124 S HA 0.139 4.608 4.470 -0.002 0.000 0.223 124 S C 2.277 176.900 174.600 0.037 0.000 1.030 124 S CA 0.744 58.965 58.200 0.035 0.000 0.970 124 S CB -0.871 62.353 63.200 0.040 0.000 0.830 124 S HN 0.943 nan 8.310 nan 0.000 0.473 125 G N 1.049 109.881 108.800 0.053 0.000 2.448 125 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.218 125 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.218 125 G C 0.572 175.458 174.900 -0.023 0.000 1.135 125 G CA 0.699 45.818 45.100 0.032 0.000 0.784 125 G HN 0.306 nan 8.290 nan 0.000 0.543 126 K N -1.013 119.378 120.400 -0.015 0.000 3.584 126 K HA -0.164 4.155 4.320 -0.002 0.000 0.300 126 K C 1.071 177.615 176.600 -0.092 0.000 1.285 126 K CA 1.679 57.947 56.287 -0.033 0.000 1.008 126 K CB -1.281 31.204 32.500 -0.025 0.000 1.271 126 K HN 0.475 nan 8.250 nan 0.000 0.447 127 E N 0.362 120.430 120.200 -0.221 0.000 2.447 127 E HA 0.089 4.438 4.350 -0.002 0.000 0.204 127 E C 0.231 176.536 176.600 -0.492 0.000 0.977 127 E CA 0.496 56.646 56.400 -0.418 0.000 0.950 127 E CB 0.374 29.699 29.700 -0.625 0.000 0.975 127 E HN 0.447 nan 8.360 nan 0.000 0.496 128 H N 0.166 119.250 119.070 0.023 0.000 2.768 128 H HA 0.352 4.907 4.556 -0.002 0.000 0.371 128 H C -2.228 173.116 175.328 0.026 0.000 1.151 128 H CA -2.024 54.018 56.048 -0.010 0.000 1.165 128 H CB 1.946 31.695 29.762 -0.023 0.000 1.722 128 H HN -0.100 nan 8.280 nan 0.000 0.543 129 P HA 0.227 nan 4.420 nan 0.000 0.302 129 P C -1.031 176.437 177.300 0.280 0.000 1.307 129 P CA -0.225 62.982 63.100 0.179 0.000 0.754 129 P CB 1.657 33.457 31.700 0.167 0.000 1.298 130 Y N -1.765 118.782 120.300 0.413 0.000 2.604 130 Y HA 0.549 5.098 4.550 -0.002 0.000 0.331 130 Y C -1.696 174.420 175.900 0.359 0.000 1.158 130 Y CA -0.957 57.361 58.100 0.363 0.000 1.056 130 Y CB 1.431 40.024 38.460 0.221 0.000 1.330 130 Y HN 0.311 nan 8.280 nan 0.000 0.457 131 L N 6.148 127.540 121.223 0.281 0.000 2.422 131 L HA 0.839 5.178 4.340 -0.002 0.000 0.264 131 L C -2.018 174.864 176.870 0.021 0.000 0.984 131 L CA -0.791 53.963 54.840 -0.143 0.000 0.819 131 L CB 1.816 43.545 42.059 -0.551 0.000 1.330 131 L HN 0.479 nan 8.230 nan 0.000 0.410 132 F N 1.474 121.369 119.950 -0.092 0.000 2.641 132 F HA 0.865 5.391 4.527 -0.002 0.000 0.308 132 F C -0.675 175.123 175.800 -0.003 0.000 1.105 132 F CA -0.468 57.519 58.000 -0.023 0.000 0.964 132 F CB 0.993 40.040 39.000 0.078 0.000 1.294 132 F HN 0.605 nan 8.300 nan 0.000 0.442 133 S N 1.676 117.569 115.700 0.321 0.000 2.745 133 S HA 0.789 5.258 4.470 -0.002 0.000 0.292 133 S C -0.788 174.114 174.600 0.502 0.000 1.133 133 S CA -0.492 57.846 58.200 0.230 0.000 0.998 133 S CB 1.824 65.088 63.200 0.106 0.000 1.087 133 S HN 1.032 nan 8.310 nan 0.000 0.551 134 Q N -0.127 119.858 119.800 0.308 0.000 3.429 134 Q HA 0.340 4.679 4.340 -0.002 0.000 0.190 134 Q C -0.747 175.316 176.000 0.104 0.000 0.807 134 Q CA -0.374 55.602 55.803 0.288 0.000 0.854 134 Q CB -0.113 28.857 28.738 0.385 0.000 1.481 134 Q HN 0.752 nan 8.270 nan 0.000 0.463 135 C N 1.497 120.856 119.300 0.099 0.000 2.485 135 C HA 0.134 4.593 4.460 -0.002 0.000 0.277 135 C C 1.091 176.168 174.990 0.145 0.000 1.376 135 C CA 0.222 59.314 59.018 0.123 0.000 1.759 135 C CB -0.212 27.582 27.740 0.090 0.000 1.970 135 C HN 0.748 nan 8.230 nan 0.000 0.509 136 Q N 0.265 120.105 119.800 0.067 0.000 2.313 136 Q HA 0.345 4.684 4.340 -0.002 0.000 0.266 136 Q C 0.784 176.650 176.000 -0.224 0.000 0.989 136 Q CA 0.163 55.896 55.803 -0.115 0.000 0.890 136 Q CB 0.949 29.573 28.738 -0.190 0.000 1.200 136 Q HN 0.510 nan 8.270 nan 0.000 0.396 137 A N 4.905 127.493 122.820 -0.387 0.000 1.901 137 A HA 0.080 4.399 4.320 -0.002 0.000 0.210 137 A C 1.146 178.538 177.584 -0.321 0.000 1.208 137 A CA 0.688 52.198 52.037 -0.878 0.000 0.644 137 A CB 0.114 18.099 19.000 -1.690 0.000 0.863 137 A HN 0.826 nan 8.150 nan 0.000 0.454 138 I N -4.855 115.569 120.570 -0.244 0.000 3.061 138 I HA 0.427 4.596 4.170 -0.002 0.000 0.341 138 I C 0.057 176.022 176.117 -0.252 0.000 1.457 138 I CA -0.306 60.916 61.300 -0.130 0.000 0.921 138 I CB 0.078 38.015 38.000 -0.105 0.000 1.845 138 I HN 0.150 nan 8.210 nan 0.000 0.535 139 H N -0.333 118.726 119.070 -0.019 0.000 2.586 139 H HA 0.150 4.705 4.556 -0.002 0.000 0.273 139 H C 1.823 177.144 175.328 -0.012 0.000 0.997 139 H CA 0.234 56.276 56.048 -0.009 0.000 1.177 139 H CB 0.870 30.629 29.762 -0.004 0.000 1.471 139 H HN 0.692 nan 8.280 nan 0.000 0.538 140 C N 2.171 121.519 119.300 0.080 0.000 2.446 140 C HA -0.117 4.342 4.460 -0.002 0.000 0.277 140 C C 2.979 177.942 174.990 -0.046 0.000 1.275 140 C CA 0.869 59.893 59.018 0.010 0.000 1.727 140 C CB -0.718 27.023 27.740 0.002 0.000 2.010 140 C HN 0.642 nan 8.230 nan 0.000 0.486 141 R N 1.054 121.532 120.500 -0.037 0.000 2.388 141 R HA -0.102 4.237 4.340 -0.002 0.000 0.233 141 R C 1.438 177.701 176.300 -0.062 0.000 1.156 141 R CA 1.857 57.920 56.100 -0.061 0.000 1.036 141 R CB -0.557 29.717 30.300 -0.043 0.000 0.847 141 R HN 0.545 nan 8.270 nan 0.000 0.483 142 A N 0.061 122.863 122.820 -0.030 0.000 2.390 142 A HA 0.331 4.650 4.320 -0.002 0.000 0.232 142 A C 1.552 179.124 177.584 -0.019 0.000 1.233 142 A CA -0.298 51.735 52.037 -0.007 0.000 0.907 142 A CB 0.257 19.287 19.000 0.051 0.000 0.967 142 A HN 0.313 nan 8.150 nan 0.000 0.512 143 I N -0.926 119.596 120.570 -0.079 0.000 3.565 143 I HA 0.215 4.384 4.170 -0.002 0.000 0.287 143 I C -0.208 175.694 176.117 -0.358 0.000 1.193 143 I CA 0.382 61.617 61.300 -0.109 0.000 1.402 143 I CB 0.723 38.666 38.000 -0.095 0.000 1.284 143 I HN 0.360 nan 8.210 nan 0.000 0.454 144 L N -3.258 117.697 121.223 -0.446 0.000 2.671 144 L HA 0.677 5.016 4.340 -0.002 0.000 0.259 144 L C -3.155 173.474 176.870 -0.401 0.000 1.021 144 L CA -2.041 52.350 54.840 -0.748 0.000 0.871 144 L CB 0.289 41.834 42.059 -0.856 0.000 1.472 144 L HN -0.302 nan 8.230 nan 0.000 0.410 145 P HA 0.517 nan 4.420 nan 0.000 0.275 145 P C -0.990 176.220 177.300 -0.149 0.000 1.227 145 P CA -0.352 62.635 63.100 -0.190 0.000 0.781 145 P CB 0.861 32.472 31.700 -0.148 0.000 0.906 146 C N -0.221 119.023 119.300 -0.093 0.000 3.253 146 C HA 0.336 4.795 4.460 -0.002 0.000 0.342 146 C C -0.991 173.980 174.990 -0.031 0.000 1.306 146 C CA -0.966 58.013 59.018 -0.066 0.000 1.207 146 C CB 0.454 28.147 27.740 -0.078 0.000 1.479 146 C HN 0.489 nan 8.230 nan 0.000 0.469 147 Q N 1.131 120.922 119.800 -0.015 0.000 2.348 147 Q HA 0.234 4.573 4.340 -0.002 0.000 0.251 147 Q C -0.382 175.630 176.000 0.021 0.000 1.113 147 Q CA 0.418 56.224 55.803 0.004 0.000 0.902 147 Q CB 0.397 29.139 28.738 0.007 0.000 1.333 147 Q HN 0.609 nan 8.270 nan 0.000 0.457 148 D N 2.474 122.895 120.400 0.036 0.000 3.110 148 D HA 0.048 4.687 4.640 -0.002 0.000 0.254 148 D C -0.952 175.429 176.300 0.135 0.000 1.283 148 D CA 0.109 54.154 54.000 0.076 0.000 0.944 148 D CB 0.196 41.028 40.800 0.055 0.000 1.066 148 D HN 0.340 nan 8.370 nan 0.000 0.496 149 T N -0.295 114.321 114.554 0.103 0.000 2.893 149 T HA 0.437 4.786 4.350 -0.002 0.000 0.293 149 T C -2.330 172.384 174.700 0.022 0.000 1.027 149 T CA -1.900 60.239 62.100 0.065 0.000 0.988 149 T CB 2.065 70.945 68.868 0.020 0.000 1.043 149 T HN -0.118 nan 8.240 nan 0.000 0.461 150 P HA 0.098 nan 4.420 nan 0.000 0.249 150 P C 1.046 178.281 177.300 -0.108 0.000 1.229 150 P CA 0.145 63.189 63.100 -0.092 0.000 0.788 150 P CB -0.094 31.384 31.700 -0.371 0.000 1.072 151 S N -1.655 113.984 115.700 -0.102 0.000 2.607 151 S HA 0.085 4.554 4.470 -0.002 0.000 0.224 151 S C 0.737 175.317 174.600 -0.033 0.000 0.969 151 S CA -0.063 58.094 58.200 -0.071 0.000 0.927 151 S CB -0.674 62.489 63.200 -0.061 0.000 0.772 151 S HN -0.070 nan 8.310 nan 0.000 0.533 152 V N 1.690 121.594 119.914 -0.016 0.000 2.604 152 V HA 0.495 4.614 4.120 -0.002 0.000 0.305 152 V C -0.464 175.636 176.094 0.009 0.000 1.043 152 V CA -0.819 61.482 62.300 0.000 0.000 0.888 152 V CB 2.014 33.840 31.823 0.006 0.000 0.995 152 V HN 0.238 nan 8.190 nan 0.000 0.429 153 K N 5.129 125.540 120.400 0.018 0.000 2.316 153 K HA 0.885 5.204 4.320 -0.002 0.000 0.251 153 K C -1.441 175.185 176.600 0.044 0.000 0.934 153 K CA -0.762 55.545 56.287 0.032 0.000 0.802 153 K CB 2.728 35.254 32.500 0.044 0.000 1.171 153 K HN 0.628 nan 8.250 nan 0.000 0.426 154 L N -1.737 119.525 121.223 0.065 0.000 2.505 154 L HA 0.518 4.856 4.340 -0.002 0.000 0.259 154 L C -0.080 176.876 176.870 0.145 0.000 0.952 154 L CA -1.010 53.886 54.840 0.094 0.000 0.840 154 L CB 1.700 43.805 42.059 0.078 0.000 1.358 154 L HN 0.641 nan 8.230 nan 0.000 0.409 155 T N -0.947 113.718 114.554 0.185 0.000 2.849 155 T HA 0.675 5.024 4.350 -0.002 0.000 0.284 155 T C -0.553 174.352 174.700 0.342 0.000 1.004 155 T CA -0.130 62.109 62.100 0.232 0.000 1.021 155 T CB 1.069 70.058 68.868 0.202 0.000 1.013 155 T HN 0.978 nan 8.240 nan 0.000 0.527 156 Y N -1.618 118.768 120.300 0.144 0.000 2.581 156 Y HA 0.668 5.217 4.550 -0.002 0.000 0.337 156 Y C -1.010 174.974 175.900 0.141 0.000 1.108 156 Y CA -1.241 56.820 58.100 -0.065 0.000 1.033 156 Y CB 0.965 39.364 38.460 -0.102 0.000 1.318 156 Y HN 0.949 nan 8.280 nan 0.000 0.459 157 T N 0.780 115.512 114.554 0.297 0.000 2.863 157 T HA 0.954 5.303 4.350 -0.002 0.000 0.285 157 T C -0.726 174.201 174.700 0.379 0.000 1.009 157 T CA -0.390 61.917 62.100 0.344 0.000 0.989 157 T CB 1.654 70.807 68.868 0.475 0.000 1.004 157 T HN 1.395 nan 8.240 nan 0.000 0.455 158 A N 1.967 125.000 122.820 0.355 0.000 2.486 158 A HA 0.770 5.089 4.320 -0.002 0.000 0.300 158 A C -0.980 176.771 177.584 0.279 0.000 1.048 158 A CA -0.892 51.317 52.037 0.287 0.000 0.696 158 A CB 1.495 20.727 19.000 0.388 0.000 1.278 158 A HN 0.835 nan 8.150 nan 0.000 0.405 159 E N 0.278 120.571 120.200 0.155 0.000 2.234 159 E HA 0.524 4.873 4.350 -0.002 0.000 0.266 159 E C -1.598 175.088 176.600 0.144 0.000 0.877 159 E CA -0.719 55.770 56.400 0.149 0.000 0.758 159 E CB 2.610 32.370 29.700 0.100 0.000 1.170 159 E HN 0.726 nan 8.360 nan 0.000 0.415 160 V N 1.923 121.956 119.914 0.198 0.000 2.612 160 V HA 0.454 4.573 4.120 -0.002 0.000 0.301 160 V C -1.082 175.122 176.094 0.184 0.000 1.059 160 V CA -0.399 62.013 62.300 0.187 0.000 0.886 160 V CB 1.889 33.850 31.823 0.231 0.000 1.007 160 V HN 0.602 nan 8.190 nan 0.000 0.426 161 S N 5.161 120.937 115.700 0.127 0.000 2.513 161 S HA 0.764 5.233 4.470 -0.002 0.000 0.276 161 S C -0.436 174.258 174.600 0.158 0.000 1.254 161 S CA 0.153 58.424 58.200 0.119 0.000 1.053 161 S CB 0.909 64.151 63.200 0.070 0.000 0.958 161 S HN 2.005 nan 8.310 nan 0.000 0.491 162 V N 3.116 123.140 119.914 0.183 0.000 2.925 162 V HA 0.732 4.851 4.120 -0.002 0.000 0.311 162 V C -2.994 173.190 176.094 0.149 0.000 1.104 162 V CA -2.826 59.597 62.300 0.206 0.000 0.954 162 V CB 1.315 33.282 31.823 0.240 0.000 1.022 162 V HN 0.621 nan 8.190 nan 0.000 0.427 163 P HA -0.039 nan 4.420 nan 0.000 0.261 163 P C 0.692 178.015 177.300 0.039 0.000 1.158 163 P CA 0.649 63.779 63.100 0.051 0.000 0.758 163 P CB 0.287 31.975 31.700 -0.020 0.000 0.763 164 K N 4.215 124.629 120.400 0.024 0.000 2.281 164 K HA -0.172 4.147 4.320 -0.002 0.000 0.203 164 K C 0.905 177.515 176.600 0.017 0.000 1.046 164 K CA 1.332 57.632 56.287 0.021 0.000 0.938 164 K CB -0.162 32.339 32.500 0.003 0.000 0.737 164 K HN 0.423 nan 8.250 nan 0.000 0.458 165 E N 1.278 121.461 120.200 -0.029 0.000 2.474 165 E HA 0.077 4.426 4.350 -0.002 0.000 0.194 165 E C 0.519 177.041 176.600 -0.129 0.000 1.041 165 E CA 0.002 56.349 56.400 -0.089 0.000 0.874 165 E CB -0.031 29.574 29.700 -0.159 0.000 0.914 165 E HN 0.334 nan 8.360 nan 0.000 0.498 166 L N 1.196 122.371 121.223 -0.079 0.000 2.344 166 L HA 0.431 4.770 4.340 -0.002 0.000 0.272 166 L C -0.188 176.676 176.870 -0.011 0.000 1.035 166 L CA -1.308 53.472 54.840 -0.100 0.000 0.807 166 L CB 1.998 43.966 42.059 -0.151 0.000 1.237 166 L HN -0.247 nan 8.230 nan 0.000 0.442 167 V N 1.165 120.988 119.914 -0.151 0.000 2.427 167 V HA 0.617 4.736 4.120 -0.002 0.000 0.286 167 V C 0.354 176.130 176.094 -0.529 0.000 1.034 167 V CA -0.610 61.433 62.300 -0.428 0.000 0.893 167 V CB 1.327 32.965 31.823 -0.307 0.000 0.982 167 V HN 0.866 nan 8.190 nan 0.000 0.452 168 A N 5.908 128.242 122.820 -0.810 0.000 2.306 168 A HA 0.908 5.227 4.320 -0.002 0.000 0.314 168 A C -0.730 176.657 177.584 -0.329 0.000 1.164 168 A CA -0.472 51.331 52.037 -0.390 0.000 0.822 168 A CB 0.646 19.627 19.000 -0.032 0.000 1.130 168 A HN 0.811 nan 8.150 nan 0.000 0.496 169 L N 1.768 122.780 121.223 -0.351 0.000 2.422 169 L HA 0.621 4.960 4.340 -0.002 0.000 0.264 169 L C -0.293 176.212 176.870 -0.608 0.000 0.984 169 L CA -0.235 54.355 54.840 -0.417 0.000 0.819 169 L CB 2.226 43.973 42.059 -0.520 0.000 1.330 169 L HN 0.770 nan 8.230 nan 0.000 0.410 170 M N 0.303 119.387 119.600 -0.859 0.000 2.745 170 M HA 0.329 4.808 4.480 -0.002 0.000 0.290 170 M C -0.010 176.138 176.300 -0.252 0.000 1.262 170 M CA -0.721 54.208 55.300 -0.619 0.000 0.795 170 M CB 2.448 34.477 32.600 -0.951 0.000 1.758 170 M HN 0.558 nan 8.290 nan 0.000 0.461 171 S N 0.405 116.042 115.700 -0.106 0.000 4.120 171 S HA 0.682 5.151 4.470 -0.002 0.000 0.196 171 S C -0.446 174.165 174.600 0.018 0.000 1.447 171 S CA -0.348 57.814 58.200 -0.063 0.000 0.939 171 S CB -0.831 62.305 63.200 -0.108 0.000 1.496 171 S HN 0.737 nan 8.310 nan 0.000 0.460 172 A N 2.137 124.954 122.820 -0.004 0.000 2.544 172 A HA 0.569 4.888 4.320 -0.002 0.000 0.291 172 A C -0.968 176.688 177.584 0.119 0.000 1.055 172 A CA -0.920 51.121 52.037 0.006 0.000 0.651 172 A CB 0.472 19.419 19.000 -0.089 0.000 1.296 172 A HN 0.421 nan 8.150 nan 0.000 0.431 173 I N 1.540 122.182 120.570 0.121 0.000 2.441 173 I HA 0.193 4.362 4.170 -0.002 0.000 0.287 173 I C 0.821 177.057 176.117 0.199 0.000 1.049 173 I CA -0.020 61.371 61.300 0.152 0.000 1.381 173 I CB 0.699 38.762 38.000 0.105 0.000 1.409 173 I HN 0.638 nan 8.210 nan 0.000 0.523 174 R N 3.896 124.517 120.500 0.202 0.000 2.458 174 R HA -0.037 4.302 4.340 -0.002 0.000 0.303 174 R C -0.205 176.097 176.300 0.002 0.000 1.013 174 R CA 0.087 56.246 56.100 0.099 0.000 1.026 174 R CB 0.171 30.541 30.300 0.117 0.000 0.948 174 R HN 0.448 nan 8.270 nan 0.000 0.417 175 D N 2.280 122.616 120.400 -0.107 0.000 2.895 175 D HA 0.194 4.833 4.640 -0.002 0.000 0.258 175 D C 0.161 176.399 176.300 -0.103 0.000 1.311 175 D CA 0.421 54.377 54.000 -0.073 0.000 0.843 175 D CB 0.196 40.967 40.800 -0.049 0.000 1.055 175 D HN 0.769 nan 8.370 nan 0.000 0.486 176 G N 1.289 110.035 108.800 -0.091 0.000 2.733 176 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.686 176 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.686 176 G C -0.551 174.265 174.900 -0.139 0.000 1.373 176 G CA -0.399 44.654 45.100 -0.078 0.000 0.838 176 G HN 0.396 nan 8.290 nan 0.000 0.588 177 E N -0.932 119.176 120.200 -0.152 0.000 2.210 177 E HA 0.770 5.119 4.350 -0.002 0.000 0.266 177 E C -0.168 176.281 176.600 -0.252 0.000 0.883 177 E CA -0.399 55.800 56.400 -0.335 0.000 0.761 177 E CB 2.169 31.575 29.700 -0.489 0.000 1.156 177 E HN 1.210 nan 8.360 nan 0.000 0.412 178 T N 0.046 114.445 114.554 -0.258 0.000 2.933 178 T HA 0.442 4.791 4.350 -0.002 0.000 0.305 178 T C -2.801 171.805 174.700 -0.156 0.000 1.092 178 T CA -2.395 59.606 62.100 -0.164 0.000 1.008 178 T CB 1.374 70.180 68.868 -0.104 0.000 1.102 178 T HN 0.194 nan 8.240 nan 0.000 0.469 179 P HA 0.058 nan 4.420 nan 0.000 0.263 179 P C -0.432 176.830 177.300 -0.062 0.000 1.168 179 P CA 0.214 63.266 63.100 -0.080 0.000 0.759 179 P CB 0.272 31.940 31.700 -0.054 0.000 0.782 180 D N 4.273 124.646 120.400 -0.046 0.000 2.348 180 D HA 0.073 4.712 4.640 -0.002 0.000 0.253 180 D C -1.373 174.916 176.300 -0.018 0.000 1.161 180 D CA -1.945 52.039 54.000 -0.027 0.000 0.876 180 D CB 0.523 41.316 40.800 -0.011 0.000 1.160 180 D HN 0.134 nan 8.370 nan 0.000 0.459 181 P HA -0.147 nan 4.420 nan 0.000 0.213 181 P C 1.106 178.404 177.300 -0.005 0.000 1.170 181 P CA 1.087 64.182 63.100 -0.009 0.000 0.898 181 P CB 0.217 31.914 31.700 -0.005 0.000 0.787 182 E N -0.238 119.961 120.200 -0.002 0.000 2.110 182 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 182 E C -0.430 176.170 176.600 0.000 0.000 0.988 182 E CA 1.116 57.516 56.400 -0.000 0.000 0.804 182 E CB -0.113 29.588 29.700 0.001 0.000 0.745 182 E HN 0.257 nan 8.360 nan 0.000 0.458 183 D N -0.030 120.371 120.400 0.001 0.000 2.764 183 D HA 0.230 4.869 4.640 -0.002 0.000 0.227 183 D C -2.610 173.691 176.300 0.002 0.000 1.347 183 D CA -1.283 52.719 54.000 0.003 0.000 0.953 183 D CB 1.959 42.764 40.800 0.007 0.000 1.476 183 D HN -0.056 nan 8.370 nan 0.000 0.585 184 P HA 0.009 nan 4.420 nan 0.000 0.276 184 P C 0.600 177.902 177.300 0.003 0.000 1.264 184 P CA 0.166 63.265 63.100 -0.002 0.000 0.815 184 P CB 0.415 32.113 31.700 -0.003 0.000 1.121 185 S N -3.891 111.810 115.700 0.003 0.000 2.691 185 S HA -0.219 4.250 4.470 -0.002 0.000 0.262 185 S C 0.010 174.619 174.600 0.014 0.000 1.284 185 S CA 0.958 59.163 58.200 0.009 0.000 1.372 185 S CB -1.909 61.299 63.200 0.014 0.000 1.693 185 S HN 0.624 nan 8.310 nan 0.000 0.647 186 R N 0.849 121.355 120.500 0.011 0.000 2.673 186 R HA 0.658 4.997 4.340 -0.002 0.000 0.281 186 R C -0.825 175.472 176.300 -0.005 0.000 0.991 186 R CA -1.006 55.107 56.100 0.022 0.000 0.896 186 R CB 1.435 31.758 30.300 0.038 0.000 1.201 186 R HN 0.229 nan 8.270 nan 0.000 0.457 187 K N 1.652 122.046 120.400 -0.010 0.000 2.090 187 K HA 0.439 4.758 4.320 -0.002 0.000 0.250 187 K C -0.302 176.254 176.600 -0.075 0.000 1.004 187 K CA -0.598 55.623 56.287 -0.110 0.000 0.919 187 K CB 1.371 33.713 32.500 -0.265 0.000 1.045 187 K HN 0.478 nan 8.250 nan 0.000 0.471 188 I N 1.424 121.902 120.570 -0.153 0.000 2.411 188 I HA 0.242 4.411 4.170 -0.002 0.000 0.284 188 I C -1.510 174.499 176.117 -0.179 0.000 1.012 188 I CA -0.693 60.565 61.300 -0.070 0.000 1.119 188 I CB 0.479 38.460 38.000 -0.031 0.000 1.261 188 I HN 0.450 nan 8.210 nan 0.000 0.448 189 Y N 6.835 127.113 120.300 -0.036 0.000 2.308 189 Y HA 0.461 5.010 4.550 -0.002 0.000 0.329 189 Y C -0.019 175.671 175.900 -0.350 0.000 1.111 189 Y CA -0.179 57.806 58.100 -0.192 0.000 1.179 189 Y CB 1.376 39.782 38.460 -0.089 0.000 1.201 189 Y HN 0.435 nan 8.280 nan 0.000 0.483 190 K N 3.409 123.522 120.400 -0.479 0.000 2.267 190 K HA 0.757 5.076 4.320 -0.002 0.000 0.246 190 K C -1.717 174.426 176.600 -0.761 0.000 0.954 190 K CA -0.801 55.257 56.287 -0.382 0.000 0.824 190 K CB 2.041 34.448 32.500 -0.155 0.000 1.167 190 K HN 0.370 nan 8.250 nan 0.000 0.431 191 F N 0.981 120.987 119.950 0.094 0.000 2.641 191 F HA 0.504 5.030 4.527 -0.002 0.000 0.308 191 F C -0.991 174.818 175.800 0.016 0.000 1.105 191 F CA -1.092 56.943 58.000 0.059 0.000 0.964 191 F CB 1.676 40.727 39.000 0.085 0.000 1.294 191 F HN 0.373 nan 8.300 nan 0.000 0.442 192 I N 2.302 122.946 120.570 0.125 0.000 2.656 192 I HA 0.600 4.769 4.170 -0.002 0.000 0.292 192 I C -1.659 174.372 176.117 -0.143 0.000 1.144 192 I CA -0.511 60.778 61.300 -0.019 0.000 1.038 192 I CB 2.031 40.043 38.000 0.020 0.000 1.244 192 I HN 0.585 nan 8.210 nan 0.000 0.420 193 Q N 5.915 125.533 119.800 -0.305 0.000 2.347 193 Q HA 0.452 4.791 4.340 -0.002 0.000 0.265 193 Q C -0.485 175.438 176.000 -0.129 0.000 1.024 193 Q CA -0.156 55.481 55.803 -0.277 0.000 0.731 193 Q CB 1.711 30.091 28.738 -0.597 0.000 1.245 193 Q HN 0.715 nan 8.270 nan 0.000 0.472 194 K N 1.884 122.232 120.400 -0.086 0.000 2.262 194 K HA 0.212 4.531 4.320 -0.002 0.000 0.200 194 K C -0.141 176.379 176.600 -0.133 0.000 1.049 194 K CA 0.309 56.538 56.287 -0.097 0.000 0.979 194 K CB 0.700 33.133 32.500 -0.112 0.000 0.773 194 K HN 0.422 nan 8.250 nan 0.000 0.474 195 V N 4.512 124.338 119.914 -0.147 0.000 2.508 195 V HA 0.102 4.221 4.120 -0.002 0.000 0.281 195 V C -2.303 173.779 176.094 -0.021 0.000 1.041 195 V CA -1.754 60.421 62.300 -0.209 0.000 1.016 195 V CB 0.695 32.219 31.823 -0.498 0.000 0.984 195 V HN 0.137 nan 8.190 nan 0.000 0.478 196 P HA 0.307 nan 4.420 nan 0.000 0.276 196 P C -0.500 176.885 177.300 0.142 0.000 1.243 196 P CA 0.135 63.271 63.100 0.060 0.000 0.768 196 P CB 0.571 32.279 31.700 0.013 0.000 0.856 197 I N 1.346 122.001 120.570 0.141 0.000 2.846 197 I HA 0.703 4.872 4.170 -0.002 0.000 0.307 197 I C -2.666 173.454 176.117 0.005 0.000 1.053 197 I CA -3.653 57.705 61.300 0.096 0.000 1.050 197 I CB 2.472 40.524 38.000 0.087 0.000 1.239 197 I HN 0.042 nan 8.210 nan 0.000 0.439 198 P HA 0.054 nan 4.420 nan 0.000 0.272 198 P C 0.835 178.054 177.300 -0.134 0.000 1.223 198 P CA -0.334 62.710 63.100 -0.092 0.000 0.784 198 P CB 0.964 32.609 31.700 -0.092 0.000 0.923 199 C N 0.544 119.831 119.300 -0.023 0.000 2.419 199 C HA -0.129 4.330 4.460 -0.002 0.000 0.283 199 C C 2.636 177.615 174.990 -0.019 0.000 1.373 199 C CA 0.428 59.423 59.018 -0.039 0.000 1.781 199 C CB -2.627 25.102 27.740 -0.017 0.000 1.886 199 C HN 0.644 nan 8.230 nan 0.000 0.520 200 Y N 1.189 121.530 120.300 0.068 0.000 2.483 200 Y HA 0.150 4.699 4.550 -0.002 0.000 0.291 200 Y C 1.825 177.725 175.900 -0.000 0.000 1.143 200 Y CA 0.841 58.991 58.100 0.083 0.000 1.289 200 Y CB -0.870 37.740 38.460 0.250 0.000 0.983 200 Y HN 0.279 nan 8.280 nan 0.000 0.556 201 L N 0.698 121.670 121.223 -0.419 0.000 2.592 201 L HA 0.222 4.561 4.340 -0.002 0.000 0.227 201 L C 0.363 177.104 176.870 -0.215 0.000 1.127 201 L CA -0.211 54.409 54.840 -0.366 0.000 0.884 201 L CB -0.078 41.685 42.059 -0.494 0.000 1.065 201 L HN 0.136 nan 8.230 nan 0.000 0.457 202 I N 1.068 121.520 120.570 -0.197 0.000 2.618 202 I HA 0.175 4.344 4.170 -0.002 0.000 0.284 202 I C 0.435 176.432 176.117 -0.199 0.000 1.146 202 I CA 0.311 61.450 61.300 -0.269 0.000 1.425 202 I CB 0.630 38.390 38.000 -0.399 0.000 1.383 202 I HN 0.052 nan 8.210 nan 0.000 0.562 203 A N 6.766 129.476 122.820 -0.183 0.000 2.589 203 A HA 0.831 5.150 4.320 -0.002 0.000 0.296 203 A C -1.755 175.799 177.584 -0.050 0.000 1.062 203 A CA -0.478 51.491 52.037 -0.112 0.000 0.686 203 A CB 1.636 20.474 19.000 -0.269 0.000 1.282 203 A HN 0.546 nan 8.150 nan 0.000 0.404 204 L N 1.651 122.911 121.223 0.062 0.000 2.493 204 L HA 0.840 5.179 4.340 -0.002 0.000 0.265 204 L C -1.492 175.381 176.870 0.005 0.000 0.954 204 L CA -0.494 54.327 54.840 -0.032 0.000 0.844 204 L CB 1.913 43.906 42.059 -0.109 0.000 1.302 204 L HN 1.201 nan 8.230 nan 0.000 0.405 205 V N 5.428 125.271 119.914 -0.118 0.000 2.914 205 V HA 0.911 5.030 4.120 -0.002 0.000 0.314 205 V C -1.564 174.352 176.094 -0.297 0.000 1.084 205 V CA -0.361 61.805 62.300 -0.223 0.000 0.963 205 V CB 2.486 34.091 31.823 -0.363 0.000 1.025 205 V HN 0.606 nan 8.190 nan 0.000 0.432 206 V N 5.175 124.869 119.914 -0.367 0.000 2.653 206 V HA 0.942 5.061 4.120 -0.002 0.000 0.298 206 V C 0.179 176.028 176.094 -0.408 0.000 1.097 206 V CA 0.505 62.653 62.300 -0.253 0.000 0.908 206 V CB 1.013 32.857 31.823 0.035 0.000 1.024 206 V HN 1.413 nan 8.190 nan 0.000 0.435 207 G N 2.874 111.422 108.800 -0.420 0.000 2.428 207 G HA2 0.622 4.581 3.960 -0.002 0.000 0.304 207 G HA3 0.622 4.581 3.960 -0.002 0.000 0.304 207 G C -0.723 174.074 174.900 -0.172 0.000 1.303 207 G CA -0.030 44.849 45.100 -0.367 0.000 0.825 207 G HN 1.125 nan 8.290 nan 0.000 0.484 208 A N 0.381 123.192 122.820 -0.014 0.000 3.026 208 A HA 0.590 4.909 4.320 -0.002 0.000 0.272 208 A C 0.110 177.748 177.584 0.089 0.000 1.782 208 A CA 0.041 52.092 52.037 0.023 0.000 1.451 208 A CB -1.181 17.925 19.000 0.177 0.000 1.081 208 A HN 0.490 nan 8.150 nan 0.000 0.611 209 L N 1.070 122.331 121.223 0.064 0.000 2.275 209 L HA 0.427 4.766 4.340 -0.002 0.000 0.288 209 L C 0.494 177.534 176.870 0.284 0.000 1.046 209 L CA -0.229 54.719 54.840 0.181 0.000 0.805 209 L CB 1.368 43.507 42.059 0.132 0.000 1.193 209 L HN 0.585 nan 8.230 nan 0.000 0.426 210 E N 1.136 121.484 120.200 0.248 0.000 2.239 210 E HA 0.575 4.924 4.350 -0.002 0.000 0.261 210 E C -0.642 175.947 176.600 -0.017 0.000 1.016 210 E CA -0.401 56.084 56.400 0.141 0.000 0.882 210 E CB 1.783 31.519 29.700 0.060 0.000 1.190 210 E HN 0.648 nan 8.360 nan 0.000 0.415 211 S N 1.095 116.564 115.700 -0.386 0.000 2.745 211 S HA 0.820 5.289 4.470 -0.002 0.000 0.306 211 S C -0.938 173.407 174.600 -0.426 0.000 1.137 211 S CA -0.899 56.796 58.200 -0.842 0.000 0.900 211 S CB 2.004 64.163 63.200 -1.735 0.000 1.176 211 S HN 0.385 nan 8.310 nan 0.000 0.520 212 R N 0.467 120.727 120.500 -0.400 0.000 2.560 212 R HA 0.314 4.653 4.340 -0.002 0.000 0.267 212 R C -1.809 174.402 176.300 -0.149 0.000 1.150 212 R CA -0.234 55.748 56.100 -0.196 0.000 0.997 212 R CB 1.507 31.743 30.300 -0.107 0.000 1.250 212 R HN 0.892 nan 8.270 nan 0.000 0.433 213 Q N 4.351 124.095 119.800 -0.092 0.000 2.286 213 Q HA 0.289 4.628 4.340 -0.002 0.000 0.267 213 Q C 0.286 176.284 176.000 -0.004 0.000 1.028 213 Q CA 0.404 56.182 55.803 -0.042 0.000 0.901 213 Q CB 0.526 29.251 28.738 -0.021 0.000 1.183 213 Q HN 0.749 nan 8.270 nan 0.000 0.392 214 I N 0.572 121.156 120.570 0.022 0.000 4.327 214 I HA 0.632 4.801 4.170 -0.002 0.000 0.331 214 I C 0.484 176.636 176.117 0.059 0.000 1.348 214 I CA -0.271 61.058 61.300 0.048 0.000 1.152 214 I CB 0.988 39.034 38.000 0.076 0.000 1.151 214 I HN 0.524 nan 8.210 nan 0.000 0.410 215 G N 1.077 109.913 108.800 0.060 0.000 2.623 215 G HA2 0.413 4.372 3.960 -0.002 0.000 0.290 215 G HA3 0.413 4.372 3.960 -0.002 0.000 0.290 215 G C -2.638 172.299 174.900 0.061 0.000 1.437 215 G CA -0.587 44.548 45.100 0.059 0.000 0.798 215 G HN -0.266 nan 8.290 nan 0.000 0.488 216 P HA -0.130 nan 4.420 nan 0.000 0.217 216 P C 0.907 178.255 177.300 0.081 0.000 1.148 216 P CA 1.205 64.342 63.100 0.061 0.000 0.834 216 P CB 0.134 31.867 31.700 0.056 0.000 0.783 217 R N -2.276 118.282 120.500 0.096 0.000 2.659 217 R HA 0.434 4.773 4.340 -0.002 0.000 0.418 217 R C -0.548 175.849 176.300 0.161 0.000 1.076 217 R CA -0.309 55.871 56.100 0.133 0.000 1.093 217 R CB -0.073 30.313 30.300 0.145 0.000 1.400 217 R HN -0.194 nan 8.270 nan 0.000 0.583 218 T N 2.045 116.682 114.554 0.137 0.000 3.143 218 T HA 0.412 4.761 4.350 -0.002 0.000 0.312 218 T C -0.942 173.814 174.700 0.093 0.000 0.986 218 T CA -0.582 61.610 62.100 0.153 0.000 1.024 218 T CB 1.530 70.512 68.868 0.191 0.000 1.030 218 T HN 0.148 nan 8.240 nan 0.000 0.448 219 L N 2.627 123.894 121.223 0.072 0.000 2.329 219 L HA 0.737 5.076 4.340 -0.002 0.000 0.279 219 L C 0.060 176.895 176.870 -0.058 0.000 1.014 219 L CA -1.402 53.391 54.840 -0.077 0.000 0.814 219 L CB 1.488 43.378 42.059 -0.280 0.000 1.257 219 L HN 0.281 nan 8.230 nan 0.000 0.424 220 V N 0.573 120.448 119.914 -0.065 0.000 2.614 220 V HA 0.147 4.266 4.120 -0.002 0.000 0.291 220 V C -0.803 175.207 176.094 -0.139 0.000 1.049 220 V CA -0.130 62.189 62.300 0.031 0.000 1.038 220 V CB 0.454 32.350 31.823 0.122 0.000 0.980 220 V HN 0.598 nan 8.190 nan 0.000 0.481 221 W N 3.353 124.686 121.300 0.056 0.000 2.600 221 W HA 0.681 5.340 4.660 -0.002 0.000 0.325 221 W C 0.356 176.894 176.519 0.031 0.000 1.034 221 W CA -0.068 57.295 57.345 0.030 0.000 1.226 221 W CB 1.929 31.386 29.460 -0.005 0.000 1.379 221 W HN 0.818 nan 8.180 nan 0.000 0.466 222 S N 0.560 116.411 115.700 0.252 0.000 3.003 222 S HA 0.507 4.976 4.470 -0.002 0.000 0.313 222 S C -0.972 173.740 174.600 0.186 0.000 1.230 222 S CA -1.165 57.150 58.200 0.192 0.000 0.977 222 S CB 1.522 64.804 63.200 0.136 0.000 1.340 222 S HN 0.415 nan 8.310 nan 0.000 0.608 223 E N 0.881 121.175 120.200 0.156 0.000 2.266 223 E HA 0.318 4.667 4.350 -0.002 0.000 0.277 223 E C 0.397 177.059 176.600 0.103 0.000 1.018 223 E CA -0.673 55.816 56.400 0.148 0.000 0.840 223 E CB 1.409 31.198 29.700 0.149 0.000 1.082 223 E HN 0.616 nan 8.360 nan 0.000 0.395 224 K N 1.766 122.223 120.400 0.095 0.000 2.162 224 K HA -0.364 3.955 4.320 -0.002 0.000 0.219 224 K C 1.326 177.956 176.600 0.050 0.000 1.038 224 K CA 2.299 58.625 56.287 0.066 0.000 0.946 224 K CB 0.017 32.558 32.500 0.067 0.000 0.783 224 K HN 0.396 nan 8.250 nan 0.000 0.470 225 E N -0.318 119.913 120.200 0.052 0.000 2.204 225 E HA -0.162 4.186 4.350 -0.002 0.000 0.194 225 E C 1.816 178.434 176.600 0.029 0.000 0.989 225 E CA 1.191 57.612 56.400 0.036 0.000 0.824 225 E CB 0.114 29.835 29.700 0.035 0.000 0.756 225 E HN 0.320 nan 8.360 nan 0.000 0.477 226 Q N -1.110 118.714 119.800 0.039 0.000 2.378 226 Q HA 0.152 4.491 4.340 -0.002 0.000 0.229 226 Q C 1.876 177.895 176.000 0.031 0.000 0.882 226 Q CA 0.005 55.828 55.803 0.034 0.000 0.936 226 Q CB 0.339 29.106 28.738 0.047 0.000 1.092 226 Q HN 0.073 nan 8.270 nan 0.000 0.535 227 V N 1.133 121.070 119.914 0.038 0.000 2.317 227 V HA -0.317 3.802 4.120 -0.002 0.000 0.251 227 V C 1.968 178.069 176.094 0.012 0.000 1.065 227 V CA 2.000 64.317 62.300 0.029 0.000 1.049 227 V CB -0.105 31.728 31.823 0.017 0.000 0.651 227 V HN 0.404 nan 8.190 nan 0.000 0.450 228 E N -0.518 119.687 120.200 0.008 0.000 2.028 228 E HA -0.178 4.171 4.350 -0.002 0.000 0.190 228 E C 2.329 178.933 176.600 0.007 0.000 0.984 228 E CA 0.923 57.326 56.400 0.005 0.000 0.800 228 E CB -0.293 29.406 29.700 -0.002 0.000 0.758 228 E HN 0.519 nan 8.360 nan 0.000 0.448 229 K N 0.594 120.989 120.400 -0.008 0.000 2.127 229 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 229 K C 2.267 178.836 176.600 -0.052 0.000 1.047 229 K CA 1.295 57.572 56.287 -0.017 0.000 0.927 229 K CB -0.029 32.456 32.500 -0.025 0.000 0.716 229 K HN -0.043 nan 8.250 nan 0.000 0.450 230 S N 0.223 115.865 115.700 -0.097 0.000 2.377 230 S HA -0.039 4.429 4.470 -0.002 0.000 0.223 230 S C 2.026 176.496 174.600 -0.217 0.000 1.030 230 S CA 0.853 58.895 58.200 -0.263 0.000 0.970 230 S CB -0.045 63.132 63.200 -0.039 0.000 0.830 230 S HN 0.424 nan 8.310 nan 0.000 0.473 231 A N 1.041 123.842 122.820 -0.031 0.000 1.892 231 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 231 A C 1.945 179.537 177.584 0.013 0.000 1.188 231 A CA 2.006 54.056 52.037 0.021 0.000 0.631 231 A CB -1.142 17.878 19.000 0.033 0.000 0.822 231 A HN 0.599 nan 8.150 nan 0.000 0.447 232 Y N 0.441 120.687 120.300 -0.091 0.000 2.128 232 Y HA -0.226 4.323 4.550 -0.002 0.000 0.284 232 Y C 2.342 178.174 175.900 -0.113 0.000 1.154 232 Y CA 2.482 60.535 58.100 -0.078 0.000 1.149 232 Y CB -0.389 38.026 38.460 -0.074 0.000 0.976 232 Y HN 0.418 nan 8.280 nan 0.000 0.505 233 E N -0.378 119.644 120.200 -0.297 0.000 2.072 233 E HA -0.134 4.215 4.350 -0.002 0.000 0.191 233 E C 0.825 177.228 176.600 -0.328 0.000 0.985 233 E CA 1.438 57.551 56.400 -0.478 0.000 0.801 233 E CB -0.312 28.900 29.700 -0.814 0.000 0.750 233 E HN 0.440 nan 8.360 nan 0.000 0.452 234 F N 0.156 120.108 119.950 0.003 0.000 2.750 234 F HA 0.262 4.788 4.527 -0.002 0.000 0.297 234 F C 1.747 177.559 175.800 0.022 0.000 1.138 234 F CA 0.036 58.059 58.000 0.039 0.000 1.346 234 F CB -0.536 38.514 39.000 0.084 0.000 0.965 234 F HN -0.016 nan 8.300 nan 0.000 0.514 235 S N -0.237 115.504 115.700 0.069 0.000 2.383 235 S HA -0.236 4.233 4.470 -0.002 0.000 0.229 235 S C 1.495 176.133 174.600 0.064 0.000 1.030 235 S CA 1.347 59.568 58.200 0.036 0.000 1.002 235 S CB -0.543 62.624 63.200 -0.054 0.000 0.829 235 S HN 0.547 nan 8.310 nan 0.000 0.467 236 E N 0.968 121.214 120.200 0.077 0.000 2.515 236 E HA -0.042 4.307 4.350 -0.002 0.000 0.201 236 E C 1.584 178.236 176.600 0.087 0.000 1.071 236 E CA 0.922 57.370 56.400 0.081 0.000 0.880 236 E CB -0.518 29.252 29.700 0.116 0.000 0.828 236 E HN 0.593 nan 8.360 nan 0.000 0.540 237 T N 1.253 115.877 114.554 0.116 0.000 2.652 237 T HA -0.232 4.117 4.350 -0.002 0.000 0.267 237 T C 1.822 176.536 174.700 0.024 0.000 1.039 237 T CA 1.770 63.928 62.100 0.098 0.000 1.153 237 T CB -0.143 68.828 68.868 0.171 0.000 0.863 237 T HN 0.203 nan 8.240 nan 0.000 0.428 238 E N 1.606 121.826 120.200 0.034 0.000 2.077 238 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 238 E C 2.350 178.943 176.600 -0.011 0.000 0.989 238 E CA 1.774 58.176 56.400 0.004 0.000 0.800 238 E CB -0.549 29.166 29.700 0.025 0.000 0.746 238 E HN 0.503 nan 8.360 nan 0.000 0.452 239 S N -0.530 115.171 115.700 0.001 0.000 2.419 239 S HA -0.192 4.277 4.470 -0.002 0.000 0.235 239 S C 2.058 176.647 174.600 -0.020 0.000 1.019 239 S CA 1.461 59.655 58.200 -0.011 0.000 0.982 239 S CB -0.353 62.838 63.200 -0.015 0.000 0.789 239 S HN 0.340 nan 8.310 nan 0.000 0.490 240 M N 0.334 119.926 119.600 -0.014 0.000 2.236 240 M HA 0.160 4.639 4.480 -0.002 0.000 0.266 240 M C 2.197 178.471 176.300 -0.044 0.000 1.070 240 M CA 1.004 56.295 55.300 -0.015 0.000 1.137 240 M CB -0.442 32.165 32.600 0.011 0.000 1.378 240 M HN 0.304 nan 8.290 nan 0.000 0.426 241 L N 0.152 121.324 121.223 -0.085 0.000 2.042 241 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 241 L C 2.470 179.328 176.870 -0.020 0.000 1.076 241 L CA 1.483 56.259 54.840 -0.106 0.000 0.749 241 L CB -0.437 41.496 42.059 -0.211 0.000 0.893 241 L HN 0.255 nan 8.230 nan 0.000 0.432 242 K N -0.049 120.339 120.400 -0.021 0.000 2.026 242 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 242 K C 2.046 178.633 176.600 -0.021 0.000 1.048 242 K CA 1.382 57.668 56.287 -0.003 0.000 0.929 242 K CB -0.168 32.330 32.500 -0.004 0.000 0.713 242 K HN 0.220 nan 8.250 nan 0.000 0.439 243 I N 0.876 121.424 120.570 -0.037 0.000 2.226 243 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 243 I C 2.416 178.468 176.117 -0.108 0.000 1.100 243 I CA 1.142 62.410 61.300 -0.053 0.000 1.374 243 I CB -0.318 37.660 38.000 -0.036 0.000 1.057 243 I HN 0.145 nan 8.210 nan 0.000 0.413 244 A N 0.284 123.027 122.820 -0.128 0.000 1.933 244 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 244 A C 2.233 179.471 177.584 -0.576 0.000 1.175 244 A CA 1.668 53.514 52.037 -0.317 0.000 0.628 244 A CB -0.530 18.376 19.000 -0.157 0.000 0.814 244 A HN 0.461 nan 8.150 nan 0.000 0.444 245 E N -0.698 119.367 120.200 -0.225 0.000 2.072 245 E HA -0.198 4.151 4.350 -0.002 0.000 0.191 245 E C 1.696 178.215 176.600 -0.134 0.000 0.985 245 E CA 1.062 57.404 56.400 -0.097 0.000 0.801 245 E CB -0.186 29.592 29.700 0.131 0.000 0.750 245 E HN 0.665 nan 8.360 nan 0.000 0.452 246 D N 0.620 120.957 120.400 -0.106 0.000 2.149 246 D HA -0.151 4.488 4.640 -0.002 0.000 0.198 246 D C 1.819 178.035 176.300 -0.139 0.000 0.990 246 D CA 1.003 54.949 54.000 -0.090 0.000 0.839 246 D CB 0.060 40.824 40.800 -0.059 0.000 0.948 246 D HN 0.093 nan 8.370 nan 0.000 0.460 247 L N -1.303 119.792 121.223 -0.213 0.000 2.162 247 L HA 0.238 4.577 4.340 -0.002 0.000 0.205 247 L C 2.430 179.121 176.870 -0.299 0.000 1.086 247 L CA 1.061 55.769 54.840 -0.219 0.000 0.778 247 L CB -0.180 41.759 42.059 -0.199 0.000 0.928 247 L HN 0.105 nan 8.230 nan 0.000 0.446 248 G N -1.088 107.382 108.800 -0.551 0.000 2.762 248 G HA2 0.460 4.419 3.960 -0.002 0.000 0.209 248 G HA3 0.460 4.419 3.960 -0.002 0.000 0.209 248 G C 0.731 175.386 174.900 -0.408 0.000 1.134 248 G CA 0.528 45.157 45.100 -0.785 0.000 0.781 248 G HN 0.510 nan 8.290 nan 0.000 0.528 249 G N 0.116 108.792 108.800 -0.207 0.000 2.610 249 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.304 249 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.304 249 G C -2.906 172.167 174.900 0.289 0.000 1.309 249 G CA -0.491 44.636 45.100 0.046 0.000 0.906 249 G HN 0.260 nan 8.290 nan 0.000 0.521 250 P HA 0.209 nan 4.420 nan 0.000 0.265 250 P C -0.804 176.766 177.300 0.449 0.000 1.193 250 P CA 0.293 63.575 63.100 0.302 0.000 0.765 250 P CB 0.375 32.163 31.700 0.148 0.000 0.823 251 Y N 4.452 124.963 120.300 0.351 0.000 2.539 251 Y HA 0.183 4.732 4.550 -0.002 0.000 0.352 251 Y C 1.216 177.136 175.900 0.033 0.000 1.004 251 Y CA -0.109 58.111 58.100 0.200 0.000 1.278 251 Y CB 0.312 38.937 38.460 0.274 0.000 1.136 251 Y HN 0.201 nan 8.280 nan 0.000 0.528 252 V N 3.005 122.569 119.914 -0.583 0.000 3.649 252 V HA 0.009 4.128 4.120 -0.002 0.000 0.275 252 V C 0.830 176.488 176.094 -0.726 0.000 1.281 252 V CA 0.295 62.243 62.300 -0.586 0.000 1.143 252 V CB -0.755 30.691 31.823 -0.628 0.000 0.892 252 V HN 0.829 nan 8.190 nan 0.000 0.441 253 W N 1.240 122.107 121.300 -0.722 0.000 2.770 253 W HA 0.582 5.241 4.660 -0.001 0.000 0.256 253 W C 2.051 178.498 176.519 -0.120 0.000 1.291 253 W CA 1.253 58.342 57.345 -0.427 0.000 1.396 253 W CB -0.000 29.157 29.460 -0.505 0.000 1.114 253 W HN 0.499 nan 8.180 nan 0.000 0.637 254 G N -0.187 108.712 108.800 0.164 0.000 3.922 254 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.208 254 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.208 254 G C 0.211 175.331 174.900 0.366 0.000 1.491 254 G CA 0.212 45.448 45.100 0.228 0.000 1.017 254 G HN 0.206 nan 8.290 nan 0.000 0.603 255 Q N -0.340 119.687 119.800 0.377 0.000 2.257 255 Q HA 0.736 5.075 4.340 -0.002 0.000 0.262 255 Q C -1.408 174.889 176.000 0.494 0.000 0.997 255 Q CA -0.933 55.086 55.803 0.360 0.000 0.873 255 Q CB 1.436 30.327 28.738 0.255 0.000 1.312 255 Q HN 0.611 nan 8.270 nan 0.000 0.450 256 Y N 2.576 123.013 120.300 0.227 0.000 2.805 256 Y HA 0.380 4.929 4.550 -0.002 0.000 0.339 256 Y C -1.311 174.670 175.900 0.135 0.000 1.012 256 Y CA -0.829 57.361 58.100 0.150 0.000 1.262 256 Y CB 0.656 39.071 38.460 -0.076 0.000 1.100 256 Y HN 0.622 nan 8.280 nan 0.000 0.559 257 D N 4.347 124.704 120.400 -0.072 0.000 2.264 257 D HA 0.383 5.022 4.640 -0.002 0.000 0.249 257 D C -0.630 175.568 176.300 -0.169 0.000 1.070 257 D CA 0.043 54.057 54.000 0.024 0.000 0.912 257 D CB 1.872 42.837 40.800 0.274 0.000 1.193 257 D HN 0.519 nan 8.370 nan 0.000 0.427 258 L N 1.805 123.032 121.223 0.007 0.000 2.322 258 L HA 0.432 4.771 4.340 -0.002 0.000 0.281 258 L C -0.673 176.290 176.870 0.154 0.000 1.014 258 L CA -1.026 53.810 54.840 -0.007 0.000 0.815 258 L CB 1.507 43.564 42.059 -0.003 0.000 1.247 258 L HN 0.102 nan 8.230 nan 0.000 0.421 259 L N 4.617 125.895 121.223 0.091 0.000 2.319 259 L HA 0.485 4.824 4.340 -0.002 0.000 0.281 259 L C -0.695 176.140 176.870 -0.057 0.000 1.005 259 L CA -0.299 54.570 54.840 0.048 0.000 0.828 259 L CB 1.729 43.706 42.059 -0.138 0.000 1.227 259 L HN 0.251 nan 8.230 nan 0.000 0.415 260 V N 6.697 126.634 119.914 0.037 0.000 2.389 260 V HA 0.272 4.391 4.120 -0.002 0.000 0.264 260 V C 0.618 176.663 176.094 -0.083 0.000 1.049 260 V CA -0.257 62.060 62.300 0.028 0.000 0.932 260 V CB 0.635 32.560 31.823 0.171 0.000 1.011 260 V HN 0.679 nan 8.190 nan 0.000 0.475 261 L N 7.315 128.386 121.223 -0.254 0.000 2.488 261 L HA 0.482 4.821 4.340 -0.002 0.000 0.249 261 L C -1.978 174.728 176.870 -0.273 0.000 1.151 261 L CA -1.525 53.087 54.840 -0.379 0.000 0.806 261 L CB 0.688 42.265 42.059 -0.804 0.000 1.261 261 L HN 0.423 nan 8.230 nan 0.000 0.484 262 P HA 0.124 nan 4.420 nan 0.000 0.272 262 P C -2.222 175.035 177.300 -0.073 0.000 1.230 262 P CA -1.112 61.850 63.100 -0.230 0.000 0.788 262 P CB -0.003 31.523 31.700 -0.290 0.000 0.949 263 P HA -0.224 nan 4.420 nan 0.000 0.218 263 P C 1.322 178.659 177.300 0.062 0.000 1.146 263 P CA 1.765 64.887 63.100 0.037 0.000 0.820 263 P CB -0.262 31.465 31.700 0.045 0.000 0.778 264 S N -2.130 113.629 115.700 0.098 0.000 2.562 264 S HA -0.050 4.419 4.470 -0.002 0.000 0.221 264 S C 0.573 175.257 174.600 0.139 0.000 0.975 264 S CA -0.497 57.791 58.200 0.147 0.000 0.918 264 S CB -1.258 62.087 63.200 0.243 0.000 0.772 264 S HN -0.040 nan 8.310 nan 0.000 0.531 265 F N 4.603 124.472 119.950 -0.135 0.000 2.602 265 F HA 0.260 4.786 4.527 -0.002 0.000 0.385 265 F C -1.556 174.094 175.800 -0.250 0.000 1.063 265 F CA -2.141 55.669 58.000 -0.317 0.000 1.233 265 F CB 0.874 39.585 39.000 -0.481 0.000 1.067 265 F HN 0.068 nan 8.300 nan 0.000 0.564 266 P HA -0.038 nan 4.420 nan 0.000 0.241 266 P C -0.993 175.589 177.300 -1.197 0.000 1.191 266 P CA 1.145 63.634 63.100 -1.018 0.000 0.771 266 P CB 0.100 31.077 31.700 -1.204 0.000 0.929 267 Y N -2.006 117.771 120.300 -0.871 0.000 2.634 267 Y HA 0.556 5.105 4.550 -0.002 0.000 0.340 267 Y C 2.069 177.870 175.900 -0.164 0.000 1.058 267 Y CA -0.713 57.112 58.100 -0.457 0.000 1.081 267 Y CB 0.282 38.514 38.460 -0.379 0.000 1.295 267 Y HN -0.347 nan 8.280 nan 0.000 0.487 268 G N -0.213 108.630 108.800 0.072 0.000 2.422 268 G HA2 0.322 4.281 3.960 -0.002 0.000 0.218 268 G HA3 0.322 4.281 3.960 -0.002 0.000 0.218 268 G C 0.342 175.366 174.900 0.206 0.000 1.146 268 G CA 0.914 46.056 45.100 0.070 0.000 0.769 268 G HN 0.967 nan 8.290 nan 0.000 0.547 269 G N -1.631 107.339 108.800 0.284 0.000 2.632 269 G HA2 0.502 4.461 3.960 -0.002 0.000 0.292 269 G HA3 0.502 4.461 3.960 -0.002 0.000 0.292 269 G C -1.761 173.347 174.900 0.346 0.000 1.465 269 G CA -0.637 44.666 45.100 0.337 0.000 0.824 269 G HN 0.306 nan 8.290 nan 0.000 0.509 270 M N 1.440 121.231 119.600 0.318 0.000 2.327 270 M HA 0.440 4.919 4.480 -0.002 0.000 0.298 270 M C 0.142 176.450 176.300 0.014 0.000 1.065 270 M CA -1.023 54.375 55.300 0.162 0.000 0.916 270 M CB 1.900 34.630 32.600 0.216 0.000 1.630 270 M HN 0.530 nan 8.290 nan 0.000 0.442 271 E N 2.615 122.816 120.200 0.003 0.000 2.545 271 E HA 0.090 4.439 4.350 -0.002 0.000 0.271 271 E C -1.138 175.334 176.600 -0.214 0.000 1.508 271 E CA -0.010 56.377 56.400 -0.021 0.000 1.774 271 E CB -1.135 28.590 29.700 0.043 0.000 1.460 271 E HN 0.809 nan 8.360 nan 0.000 0.449 272 N N 3.479 121.975 118.700 -0.340 0.000 2.452 272 N HA 0.069 4.808 4.740 -0.002 0.000 0.266 272 N C -2.393 172.888 175.510 -0.381 0.000 1.209 272 N CA -1.147 51.641 53.050 -0.437 0.000 0.929 272 N CB 0.489 38.534 38.487 -0.737 0.000 1.063 272 N HN 0.191 nan 8.380 nan 0.000 0.472 273 P HA -0.094 nan 4.420 nan 0.000 0.262 273 P C 0.210 177.373 177.300 -0.228 0.000 1.182 273 P CA 0.044 62.835 63.100 -0.515 0.000 0.761 273 P CB 0.350 31.705 31.700 -0.576 0.000 0.795 274 C N 0.933 120.161 119.300 -0.121 0.000 5.678 274 C HA -0.209 4.250 4.460 -0.002 0.000 0.302 274 C C 0.459 175.417 174.990 -0.053 0.000 2.210 274 C CA 0.525 59.568 59.018 0.041 0.000 1.973 274 C CB -2.602 25.198 27.740 0.100 0.000 2.925 274 C HN 0.653 nan 8.230 nan 0.000 0.410 275 L N 0.933 122.062 121.223 -0.156 0.000 2.595 275 L HA 0.518 4.857 4.340 -0.002 0.000 0.259 275 L C -0.156 176.609 176.870 -0.176 0.000 1.033 275 L CA 0.381 55.143 54.840 -0.129 0.000 0.901 275 L CB 1.009 43.057 42.059 -0.018 0.000 1.151 275 L HN 0.177 nan 8.230 nan 0.000 0.453 276 T N 4.793 119.187 114.554 -0.267 0.000 2.799 276 T HA 0.372 4.721 4.350 -0.002 0.000 0.296 276 T C -0.244 174.502 174.700 0.077 0.000 0.947 276 T CA 0.367 62.369 62.100 -0.163 0.000 1.141 276 T CB -0.149 68.595 68.868 -0.206 0.000 0.891 276 T HN 0.163 nan 8.240 nan 0.000 0.533 277 F N 4.075 123.904 119.950 -0.202 0.000 2.410 277 F HA 0.513 5.039 4.527 -0.002 0.000 0.348 277 F C 0.590 176.209 175.800 -0.302 0.000 1.106 277 F CA -1.605 56.178 58.000 -0.362 0.000 1.163 277 F CB 0.565 39.214 39.000 -0.585 0.000 1.129 277 F HN 0.254 nan 8.300 nan 0.000 0.516 278 V N -0.475 119.344 119.914 -0.157 0.000 2.962 278 V HA 0.619 4.738 4.120 -0.002 0.000 0.313 278 V C -0.200 175.874 176.094 -0.034 0.000 1.099 278 V CA -0.922 61.355 62.300 -0.038 0.000 0.971 278 V CB 1.381 33.168 31.823 -0.061 0.000 1.028 278 V HN 0.732 nan 8.190 nan 0.000 0.430 279 T N 3.523 118.170 114.554 0.155 0.000 2.916 279 T HA 0.337 4.685 4.350 -0.002 0.000 0.303 279 T C -1.063 173.723 174.700 0.143 0.000 1.025 279 T CA -0.581 61.618 62.100 0.164 0.000 1.142 279 T CB 1.082 70.045 68.868 0.157 0.000 0.947 279 T HN 0.853 nan 8.240 nan 0.000 0.544 280 P HA -0.016 nan 4.420 nan 0.000 0.234 280 P C 1.290 178.671 177.300 0.136 0.000 1.167 280 P CA 0.716 63.889 63.100 0.121 0.000 0.763 280 P CB -0.363 31.377 31.700 0.067 0.000 0.835 281 T N -2.889 111.758 114.554 0.154 0.000 3.051 281 T HA -0.025 4.323 4.350 -0.002 0.000 0.269 281 T C 1.747 176.568 174.700 0.200 0.000 1.127 281 T CA 0.450 62.663 62.100 0.189 0.000 1.107 281 T CB -1.101 67.950 68.868 0.305 0.000 0.898 281 T HN 0.082 nan 8.240 nan 0.000 0.517 282 L N 0.023 121.378 121.223 0.221 0.000 2.465 282 L HA 0.222 4.560 4.340 -0.002 0.000 0.224 282 L C 1.301 178.295 176.870 0.206 0.000 1.145 282 L CA 0.553 55.552 54.840 0.265 0.000 0.834 282 L CB -0.538 41.772 42.059 0.419 0.000 0.944 282 L HN 0.332 nan 8.230 nan 0.000 0.451 283 L N 0.811 122.117 121.223 0.138 0.000 2.672 283 L HA 0.131 4.470 4.340 -0.002 0.000 0.238 283 L C 1.768 178.667 176.870 0.048 0.000 1.392 283 L CA -0.440 54.428 54.840 0.047 0.000 1.238 283 L CB -0.136 41.941 42.059 0.030 0.000 1.548 283 L HN 0.105 nan 8.230 nan 0.000 0.423 284 A N 0.353 123.211 122.820 0.063 0.000 2.168 284 A HA 0.162 4.481 4.320 -0.002 0.000 0.215 284 A C 1.863 179.480 177.584 0.055 0.000 1.152 284 A CA 0.820 52.888 52.037 0.051 0.000 0.716 284 A CB -0.247 18.781 19.000 0.048 0.000 0.794 284 A HN 0.722 nan 8.150 nan 0.000 0.465 285 G N -0.011 108.840 108.800 0.086 0.000 2.147 285 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.244 285 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.244 285 G C 0.013 175.068 174.900 0.259 0.000 1.005 285 G CA 0.967 46.148 45.100 0.134 0.000 0.713 285 G HN 1.083 nan 8.290 nan 0.000 0.515 286 D N -1.357 119.186 120.400 0.238 0.000 2.615 286 D HA 0.171 4.810 4.640 -0.002 0.000 0.274 286 D C 0.868 177.228 176.300 0.100 0.000 1.512 286 D CA 0.216 54.349 54.000 0.221 0.000 0.803 286 D CB -0.696 40.173 40.800 0.115 0.000 1.182 286 D HN 0.427 nan 8.370 nan 0.000 0.473 287 K N -0.193 120.237 120.400 0.050 0.000 3.426 287 K HA -0.245 4.074 4.320 -0.002 0.000 0.315 287 K C 1.166 177.823 176.600 0.096 0.000 1.293 287 K CA 1.236 57.539 56.287 0.027 0.000 0.955 287 K CB -2.211 30.265 32.500 -0.040 0.000 1.238 287 K HN 0.359 nan 8.250 nan 0.000 0.441 288 S N 0.202 115.946 115.700 0.073 0.000 2.515 288 S HA -0.010 4.459 4.470 -0.002 0.000 0.231 288 S C 1.219 175.863 174.600 0.073 0.000 0.987 288 S CA 0.514 58.739 58.200 0.042 0.000 0.936 288 S CB 0.049 63.191 63.200 -0.097 0.000 0.766 288 S HN 0.400 nan 8.310 nan 0.000 0.528 289 L N 2.206 123.506 121.223 0.129 0.000 2.965 289 L HA 0.293 4.632 4.340 -0.002 0.000 0.254 289 L C 1.906 178.915 176.870 0.232 0.000 1.220 289 L CA 0.286 55.226 54.840 0.166 0.000 1.023 289 L CB 0.007 42.162 42.059 0.160 0.000 1.355 289 L HN 0.443 nan 8.230 nan 0.000 0.545 290 S N -0.433 115.422 115.700 0.258 0.000 2.507 290 S HA -0.164 4.305 4.470 -0.002 0.000 0.235 290 S C 1.748 176.502 174.600 0.256 0.000 0.988 290 S CA 0.887 59.256 58.200 0.282 0.000 0.944 290 S CB -0.447 62.929 63.200 0.292 0.000 0.762 290 S HN 0.676 nan 8.310 nan 0.000 0.526 291 N N 2.167 121.021 118.700 0.257 0.000 2.258 291 N HA -0.133 4.606 4.740 -0.002 0.000 0.187 291 N C 1.515 177.145 175.510 0.201 0.000 1.012 291 N CA 1.593 54.777 53.050 0.224 0.000 0.870 291 N CB -0.804 37.800 38.487 0.195 0.000 0.977 291 N HN 0.443 nan 8.380 nan 0.000 0.434 292 V N 1.521 121.542 119.914 0.177 0.000 2.358 292 V HA -0.161 3.958 4.120 -0.002 0.000 0.246 292 V C 2.608 178.810 176.094 0.180 0.000 1.047 292 V CA 0.947 63.339 62.300 0.154 0.000 1.035 292 V CB -0.412 31.478 31.823 0.112 0.000 0.658 292 V HN 0.207 nan 8.190 nan 0.000 0.452 293 I N 0.947 121.601 120.570 0.139 0.000 2.226 293 I HA -0.205 3.964 4.170 -0.002 0.000 0.245 293 I C 2.742 178.958 176.117 0.165 0.000 1.100 293 I CA 1.877 63.248 61.300 0.118 0.000 1.374 293 I CB -1.776 36.269 38.000 0.075 0.000 1.057 293 I HN 0.304 nan 8.210 nan 0.000 0.413 294 A N 0.134 123.059 122.820 0.174 0.000 1.908 294 A HA -0.297 4.022 4.320 -0.002 0.000 0.218 294 A C 2.332 180.016 177.584 0.167 0.000 1.181 294 A CA 2.214 54.343 52.037 0.154 0.000 0.627 294 A CB -1.184 17.916 19.000 0.167 0.000 0.818 294 A HN 0.590 nan 8.150 nan 0.000 0.445 295 H N -0.607 118.525 119.070 0.104 0.000 2.357 295 H HA -0.068 4.487 4.556 -0.002 0.000 0.301 295 H C 1.988 177.366 175.328 0.084 0.000 1.082 295 H CA 1.643 57.737 56.048 0.077 0.000 1.342 295 H CB 0.134 29.958 29.762 0.103 0.000 1.389 295 H HN 0.404 nan 8.280 nan 0.000 0.511 296 E N 0.582 120.993 120.200 0.351 0.000 2.072 296 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 296 E C 2.506 179.302 176.600 0.327 0.000 0.985 296 E CA 0.901 57.531 56.400 0.383 0.000 0.801 296 E CB -0.192 29.726 29.700 0.363 0.000 0.750 296 E HN 0.599 nan 8.360 nan 0.000 0.452 297 I N 1.430 122.134 120.570 0.222 0.000 2.194 297 I HA -0.305 3.864 4.170 -0.002 0.000 0.246 297 I C 2.278 178.585 176.117 0.317 0.000 1.093 297 I CA 1.249 62.595 61.300 0.077 0.000 1.355 297 I CB -0.226 37.697 38.000 -0.128 0.000 1.046 297 I HN -0.035 nan 8.210 nan 0.000 0.413 298 S N -0.887 114.958 115.700 0.240 0.000 2.423 298 S HA -0.163 4.306 4.470 -0.002 0.000 0.231 298 S C 1.879 176.665 174.600 0.310 0.000 1.014 298 S CA 0.744 59.121 58.200 0.295 0.000 0.965 298 S CB -0.429 62.799 63.200 0.046 0.000 0.785 298 S HN 0.439 nan 8.310 nan 0.000 0.495 299 H N 1.799 120.973 119.070 0.173 0.000 2.457 299 H HA 0.040 4.595 4.556 -0.002 0.000 0.297 299 H C 2.186 177.539 175.328 0.042 0.000 1.092 299 H CA 1.096 57.209 56.048 0.108 0.000 1.309 299 H CB -0.491 29.318 29.762 0.078 0.000 1.382 299 H HN 0.316 nan 8.280 nan 0.000 0.535 300 S N -0.320 115.444 115.700 0.106 0.000 2.462 300 S HA -0.165 4.304 4.470 -0.002 0.000 0.243 300 S C 1.582 175.990 174.600 -0.319 0.000 1.003 300 S CA 0.822 58.850 58.200 -0.286 0.000 0.970 300 S CB -0.044 62.924 63.200 -0.386 0.000 0.762 300 S HN 0.548 nan 8.310 nan 0.000 0.510 301 W N 0.966 122.388 121.300 0.203 0.000 3.330 301 W HA 0.152 4.811 4.660 -0.002 0.000 0.243 301 W C 0.627 177.197 176.519 0.084 0.000 0.954 301 W CA 0.295 57.719 57.345 0.132 0.000 2.074 301 W CB -1.070 28.449 29.460 0.099 0.000 1.096 301 W HN 0.150 nan 8.180 nan 0.000 0.643 302 T N -0.270 114.509 114.554 0.375 0.000 2.794 302 T HA 0.585 4.934 4.350 -0.002 0.000 0.304 302 T C 0.620 175.502 174.700 0.304 0.000 0.973 302 T CA 0.583 62.835 62.100 0.253 0.000 0.972 302 T CB 0.906 69.939 68.868 0.274 0.000 0.952 302 T HN 0.398 nan 8.240 nan 0.000 0.509 303 G N 4.340 113.262 108.800 0.204 0.000 3.246 303 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.196 303 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.196 303 G C 0.901 175.873 174.900 0.120 0.000 2.019 303 G CA -0.153 45.071 45.100 0.206 0.000 1.385 303 G HN 0.529 nan 8.290 nan 0.000 0.484 304 N N 0.614 119.355 118.700 0.069 0.000 2.395 304 N HA 0.318 5.057 4.740 -0.002 0.000 0.175 304 N C 2.126 177.748 175.510 0.188 0.000 1.029 304 N CA 0.909 53.951 53.050 -0.013 0.000 0.897 304 N CB 0.164 38.458 38.487 -0.322 0.000 0.991 304 N HN 0.481 nan 8.380 nan 0.000 0.441 305 L N -0.252 121.059 121.223 0.147 0.000 2.356 305 L HA 0.225 4.564 4.340 -0.002 0.000 0.193 305 L C 0.018 176.833 176.870 -0.092 0.000 1.087 305 L CA 0.334 55.178 54.840 0.006 0.000 0.817 305 L CB 0.243 42.230 42.059 -0.120 0.000 1.035 305 L HN -0.170 nan 8.230 nan 0.000 0.482 306 V N 0.765 120.624 119.914 -0.092 0.000 2.364 306 V HA 0.260 4.379 4.120 -0.002 0.000 0.272 306 V C -0.284 175.759 176.094 -0.085 0.000 1.036 306 V CA -0.223 61.984 62.300 -0.154 0.000 0.880 306 V CB 0.883 32.511 31.823 -0.325 0.000 0.991 306 V HN 0.195 nan 8.190 nan 0.000 0.460 307 T N 4.815 119.318 114.554 -0.085 0.000 2.841 307 T HA 0.324 4.673 4.350 -0.002 0.000 0.283 307 T C 0.126 174.757 174.700 -0.116 0.000 1.000 307 T CA -0.712 61.362 62.100 -0.043 0.000 0.977 307 T CB 0.919 69.788 68.868 0.001 0.000 0.979 307 T HN 0.864 nan 8.240 nan 0.000 0.446 308 N N 2.778 121.405 118.700 -0.122 0.000 2.359 308 N HA -0.037 4.702 4.740 -0.002 0.000 0.261 308 N C 0.909 176.277 175.510 -0.237 0.000 1.267 308 N CA -0.260 52.690 53.050 -0.167 0.000 0.864 308 N CB 1.333 39.758 38.487 -0.104 0.000 1.063 308 N HN 0.605 nan 8.380 nan 0.000 0.474 309 K N 1.514 121.794 120.400 -0.200 0.000 2.025 309 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 309 K C 0.725 177.198 176.600 -0.211 0.000 1.049 309 K CA 1.433 57.607 56.287 -0.187 0.000 0.933 309 K CB 0.035 32.433 32.500 -0.171 0.000 0.714 309 K HN 0.854 nan 8.250 nan 0.000 0.438 310 T N -4.632 109.843 114.554 -0.132 0.000 2.907 310 T HA 0.214 4.563 4.350 -0.002 0.000 0.290 310 T C 0.214 174.812 174.700 -0.169 0.000 1.066 310 T CA -0.907 61.087 62.100 -0.176 0.000 1.012 310 T CB 0.552 69.448 68.868 0.047 0.000 1.184 310 T HN 0.330 nan 8.240 nan 0.000 0.522 311 W N 0.117 121.453 121.300 0.059 0.000 2.611 311 W HA 0.098 4.757 4.660 -0.002 0.000 0.251 311 W C 1.273 177.827 176.519 0.059 0.000 1.265 311 W CA -0.076 57.274 57.345 0.008 0.000 1.295 311 W CB -0.220 29.164 29.460 -0.127 0.000 1.129 311 W HN 0.712 nan 8.180 nan 0.000 0.630 312 D N -1.309 119.214 120.400 0.205 0.000 2.218 312 D HA -0.147 4.492 4.640 -0.002 0.000 0.204 312 D C 1.390 177.661 176.300 -0.048 0.000 0.976 312 D CA 1.305 55.331 54.000 0.044 0.000 0.853 312 D CB -0.312 40.432 40.800 -0.094 0.000 0.939 312 D HN 0.333 nan 8.370 nan 0.000 0.481 313 H N -1.103 118.111 119.070 0.241 0.000 2.487 313 H HA 0.065 4.620 4.556 -0.002 0.000 0.290 313 H C 1.038 176.449 175.328 0.138 0.000 1.081 313 H CA -0.367 55.808 56.048 0.212 0.000 1.116 313 H CB -0.093 29.709 29.762 0.066 0.000 1.560 313 H HN 0.070 nan 8.280 nan 0.000 0.548 314 F N 2.368 122.427 119.950 0.183 0.000 2.236 314 F HA -0.257 4.269 4.527 -0.002 0.000 0.302 314 F C 2.309 178.178 175.800 0.116 0.000 1.073 314 F CA 1.094 59.203 58.000 0.181 0.000 1.336 314 F CB -0.273 38.902 39.000 0.292 0.000 1.040 314 F HN 0.362 nan 8.300 nan 0.000 0.507 315 W N 0.699 121.978 121.300 -0.035 0.000 2.350 315 W HA -0.206 4.453 4.660 -0.002 0.000 0.289 315 W C 1.592 178.037 176.519 -0.123 0.000 1.215 315 W CA 1.064 58.312 57.345 -0.161 0.000 1.236 315 W CB -1.521 27.907 29.460 -0.054 0.000 1.130 315 W HN 0.132 nan 8.180 nan 0.000 0.541 316 L N 1.569 122.172 121.223 -1.034 0.000 1.989 316 L HA -0.309 4.029 4.340 -0.002 0.000 0.211 316 L C 2.569 179.224 176.870 -0.359 0.000 1.071 316 L CA 2.179 56.451 54.840 -0.946 0.000 0.749 316 L CB -1.243 40.374 42.059 -0.737 0.000 0.890 316 L HN -0.013 nan 8.230 nan 0.000 0.431 317 N N -0.428 118.125 118.700 -0.246 0.000 2.043 317 N HA -0.182 4.557 4.740 -0.002 0.000 0.193 317 N C 1.834 177.312 175.510 -0.053 0.000 1.037 317 N CA 1.326 54.338 53.050 -0.064 0.000 0.851 317 N CB -0.103 38.389 38.487 0.008 0.000 1.027 317 N HN 0.294 nan 8.380 nan 0.000 0.422 318 E N -0.616 119.384 120.200 -0.334 0.000 2.140 318 E HA 0.116 4.465 4.350 -0.002 0.000 0.191 318 E C 2.069 178.593 176.600 -0.126 0.000 0.973 318 E CA 0.566 56.727 56.400 -0.397 0.000 0.829 318 E CB -0.590 28.413 29.700 -1.163 0.000 0.781 318 E HN 0.373 nan 8.360 nan 0.000 0.466 319 G N 1.175 109.973 108.800 -0.004 0.000 2.459 319 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.217 319 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.217 319 G C 1.274 176.275 174.900 0.168 0.000 1.183 319 G CA 1.225 46.438 45.100 0.187 0.000 0.776 319 G HN 0.298 nan 8.290 nan 0.000 0.552 320 H N -0.121 118.984 119.070 0.058 0.000 2.387 320 H HA 0.016 4.571 4.556 -0.002 0.000 0.299 320 H C 2.916 178.356 175.328 0.186 0.000 1.090 320 H CA 1.745 57.886 56.048 0.155 0.000 1.332 320 H CB -0.323 29.514 29.762 0.124 0.000 1.386 320 H HN 0.296 nan 8.280 nan 0.000 0.516 321 T N -0.374 114.248 114.554 0.113 0.000 2.812 321 T HA -0.091 4.258 4.350 -0.002 0.000 0.264 321 T C 2.296 176.939 174.700 -0.095 0.000 1.042 321 T CA 1.146 63.148 62.100 -0.163 0.000 1.140 321 T CB -0.347 68.061 68.868 -0.767 0.000 0.870 321 T HN 0.088 nan 8.240 nan 0.000 0.445 322 V N 0.603 120.566 119.914 0.080 0.000 2.407 322 V HA -0.171 3.948 4.120 -0.002 0.000 0.248 322 V C 1.999 178.281 176.094 0.313 0.000 1.055 322 V CA 1.531 63.968 62.300 0.228 0.000 1.049 322 V CB -0.700 31.304 31.823 0.302 0.000 0.662 322 V HN 0.511 nan 8.190 nan 0.000 0.455 323 Y N 0.249 120.771 120.300 0.369 0.000 2.181 323 Y HA -0.204 4.345 4.550 -0.002 0.000 0.288 323 Y C 2.216 178.315 175.900 0.331 0.000 1.146 323 Y CA 1.673 60.037 58.100 0.441 0.000 1.164 323 Y CB -0.125 38.518 38.460 0.305 0.000 0.982 323 Y HN 0.133 nan 8.280 nan 0.000 0.515 324 L N 0.079 121.497 121.223 0.325 0.000 2.056 324 L HA -0.198 4.141 4.340 -0.002 0.000 0.207 324 L C 2.589 179.525 176.870 0.111 0.000 1.078 324 L CA 1.817 56.782 54.840 0.208 0.000 0.749 324 L CB -0.713 41.445 42.059 0.165 0.000 0.901 324 L HN 0.321 nan 8.230 nan 0.000 0.433 325 E N 0.797 121.043 120.200 0.077 0.000 2.086 325 E HA -0.293 4.056 4.350 -0.002 0.000 0.200 325 E C 2.270 178.896 176.600 0.044 0.000 1.012 325 E CA 1.628 58.073 56.400 0.075 0.000 0.812 325 E CB -0.001 29.769 29.700 0.118 0.000 0.743 325 E HN 0.420 nan 8.360 nan 0.000 0.453 326 R N -0.872 119.607 120.500 -0.035 0.000 2.148 326 R HA -0.051 4.288 4.340 -0.002 0.000 0.223 326 R C 2.537 178.743 176.300 -0.156 0.000 1.088 326 R CA 0.963 56.977 56.100 -0.143 0.000 0.985 326 R CB -0.284 29.841 30.300 -0.291 0.000 0.880 326 R HN 0.372 nan 8.270 nan 0.000 0.451 327 H N 0.753 119.777 119.070 -0.076 0.000 2.353 327 H HA -0.078 4.477 4.556 -0.002 0.000 0.300 327 H C 2.151 177.484 175.328 0.007 0.000 1.090 327 H CA 1.431 57.450 56.048 -0.048 0.000 1.327 327 H CB -0.024 29.686 29.762 -0.087 0.000 1.383 327 H HN 0.165 nan 8.280 nan 0.000 0.508 328 I N -0.217 120.428 120.570 0.125 0.000 2.179 328 I HA -0.287 3.882 4.170 -0.002 0.000 0.242 328 I C 2.640 178.826 176.117 0.116 0.000 1.088 328 I CA 0.976 62.332 61.300 0.094 0.000 1.357 328 I CB -0.252 37.796 38.000 0.079 0.000 1.051 328 I HN 0.198 nan 8.210 nan 0.000 0.409 329 C N 0.890 120.293 119.300 0.172 0.000 2.432 329 C HA -0.050 4.409 4.460 -0.002 0.000 0.280 329 C C 2.911 178.109 174.990 0.347 0.000 1.353 329 C CA 0.832 60.050 59.018 0.333 0.000 1.766 329 C CB -1.749 26.206 27.740 0.360 0.000 1.924 329 C HN 0.684 nan 8.230 nan 0.000 0.509 330 G N 0.120 109.042 108.800 0.204 0.000 2.402 330 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.216 330 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.216 330 G C 1.863 176.852 174.900 0.147 0.000 1.162 330 G CA 0.274 45.494 45.100 0.200 0.000 0.777 330 G HN 0.455 nan 8.290 nan 0.000 0.539 331 R N -0.214 120.343 120.500 0.095 0.000 2.092 331 R HA 0.107 4.446 4.340 -0.002 0.000 0.231 331 R C 2.566 178.822 176.300 -0.073 0.000 1.119 331 R CA 0.643 56.760 56.100 0.029 0.000 0.970 331 R CB -0.479 29.830 30.300 0.016 0.000 0.864 331 R HN 0.385 nan 8.270 nan 0.000 0.440 332 L N -1.178 119.935 121.223 -0.182 0.000 2.162 332 L HA -0.013 4.326 4.340 -0.002 0.000 0.205 332 L C 1.147 177.547 176.870 -0.783 0.000 1.086 332 L CA 1.054 55.553 54.840 -0.568 0.000 0.778 332 L CB -0.026 41.517 42.059 -0.860 0.000 0.928 332 L HN 0.066 nan 8.230 nan 0.000 0.446 333 F N -0.780 119.208 119.950 0.063 0.000 2.746 333 F HA 0.492 5.018 4.527 -0.002 0.000 0.320 333 F C 0.897 176.720 175.800 0.038 0.000 1.097 333 F CA -0.110 57.879 58.000 -0.018 0.000 1.195 333 F CB 0.513 39.390 39.000 -0.206 0.000 1.056 333 F HN -0.017 nan 8.300 nan 0.000 0.562 334 G N 0.905 109.828 108.800 0.204 0.000 2.576 334 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.686 334 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.686 334 G C 0.102 175.145 174.900 0.238 0.000 1.242 334 G CA -0.359 44.849 45.100 0.179 0.000 0.819 334 G HN 0.047 nan 8.290 nan 0.000 0.655 335 E N 0.455 120.770 120.200 0.192 0.000 2.097 335 E HA -0.124 4.225 4.350 -0.002 0.000 0.196 335 E C 2.317 179.076 176.600 0.266 0.000 1.000 335 E CA 2.354 58.891 56.400 0.227 0.000 0.804 335 E CB -0.126 29.677 29.700 0.172 0.000 0.740 335 E HN 0.628 nan 8.360 nan 0.000 0.454 336 K N -0.895 119.624 120.400 0.198 0.000 2.147 336 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 336 K C 1.962 178.766 176.600 0.341 0.000 1.049 336 K CA 1.197 57.608 56.287 0.206 0.000 0.936 336 K CB -0.321 32.261 32.500 0.135 0.000 0.722 336 K HN 0.142 nan 8.250 nan 0.000 0.446 337 F N 2.007 122.047 119.950 0.151 0.000 2.146 337 F HA -0.094 4.432 4.527 -0.002 0.000 0.298 337 F C 2.369 178.302 175.800 0.221 0.000 1.096 337 F CA 1.167 59.257 58.000 0.151 0.000 1.275 337 F CB -0.165 38.886 39.000 0.085 0.000 1.008 337 F HN -0.133 nan 8.300 nan 0.000 0.480 338 R N -0.795 119.817 120.500 0.187 0.000 2.081 338 R HA -0.185 4.154 4.340 -0.002 0.000 0.235 338 R C 2.388 178.687 176.300 -0.001 0.000 1.131 338 R CA 1.880 57.986 56.100 0.009 0.000 0.960 338 R CB -0.631 29.692 30.300 0.039 0.000 0.856 338 R HN 0.418 nan 8.270 nan 0.000 0.436 339 H N -1.089 118.041 119.070 0.100 0.000 2.389 339 H HA -0.151 4.404 4.556 -0.002 0.000 0.299 339 H C 1.926 177.357 175.328 0.173 0.000 1.081 339 H CA 1.558 57.718 56.048 0.185 0.000 1.345 339 H CB -0.173 29.753 29.762 0.273 0.000 1.393 339 H HN 0.238 nan 8.280 nan 0.000 0.520 340 F N 2.490 122.520 119.950 0.135 0.000 2.095 340 F HA -0.239 4.287 4.527 -0.002 0.000 0.298 340 F C 2.082 177.825 175.800 -0.095 0.000 1.104 340 F CA 1.379 59.405 58.000 0.042 0.000 1.232 340 F CB -0.210 38.832 39.000 0.070 0.000 0.987 340 F HN 0.004 nan 8.300 nan 0.000 0.475 341 N N 0.542 119.103 118.700 -0.230 0.000 2.270 341 N HA -0.060 4.679 4.740 -0.002 0.000 0.181 341 N C 1.972 177.244 175.510 -0.397 0.000 1.016 341 N CA 1.223 54.043 53.050 -0.384 0.000 0.870 341 N CB -0.655 37.577 38.487 -0.426 0.000 0.979 341 N HN 0.433 nan 8.380 nan 0.000 0.431 342 A N 0.838 123.448 122.820 -0.349 0.000 1.898 342 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 342 A C 2.196 179.750 177.584 -0.050 0.000 1.181 342 A CA 0.872 52.712 52.037 -0.328 0.000 0.620 342 A CB -0.608 18.180 19.000 -0.354 0.000 0.819 342 A HN 0.212 nan 8.150 nan 0.000 0.442 343 L N 0.106 121.248 121.223 -0.135 0.000 2.056 343 L HA 0.027 4.366 4.340 -0.002 0.000 0.207 343 L C 2.426 179.118 176.870 -0.295 0.000 1.078 343 L CA 2.137 56.703 54.840 -0.457 0.000 0.749 343 L CB -1.094 40.710 42.059 -0.425 0.000 0.901 343 L HN 0.310 nan 8.230 nan 0.000 0.433 344 G N -0.998 107.588 108.800 -0.356 0.000 2.440 344 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.218 344 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.218 344 G C 1.556 176.358 174.900 -0.163 0.000 1.154 344 G CA 0.660 45.584 45.100 -0.294 0.000 0.767 344 G HN 0.588 nan 8.290 nan 0.000 0.552 345 G N 0.023 108.724 108.800 -0.165 0.000 2.469 345 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.219 345 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.219 345 G C 1.617 176.531 174.900 0.022 0.000 1.150 345 G CA 0.978 46.020 45.100 -0.096 0.000 0.763 345 G HN 0.442 nan 8.290 nan 0.000 0.561 346 W N 2.030 123.275 121.300 -0.092 0.000 2.363 346 W HA -0.068 4.591 4.660 -0.002 0.000 0.296 346 W C 2.274 178.744 176.519 -0.082 0.000 1.212 346 W CA 1.560 58.875 57.345 -0.050 0.000 1.260 346 W CB -0.489 28.887 29.460 -0.139 0.000 1.131 346 W HN 0.223 nan 8.180 nan 0.000 0.530 347 G N 0.558 109.391 108.800 0.055 0.000 2.418 347 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 347 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 347 G C 1.349 176.198 174.900 -0.085 0.000 1.158 347 G CA 0.898 45.989 45.100 -0.015 0.000 0.771 347 G HN 0.189 nan 8.290 nan 0.000 0.545 348 E N 0.094 120.242 120.200 -0.087 0.000 2.110 348 E HA -0.085 4.264 4.350 -0.002 0.000 0.193 348 E C 2.457 178.987 176.600 -0.117 0.000 0.988 348 E CA 0.501 56.848 56.400 -0.089 0.000 0.804 348 E CB -0.372 29.282 29.700 -0.077 0.000 0.745 348 E HN 0.403 nan 8.360 nan 0.000 0.458 349 L N 1.435 122.557 121.223 -0.169 0.000 2.056 349 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 349 L C 2.165 178.874 176.870 -0.269 0.000 1.078 349 L CA 1.720 56.423 54.840 -0.229 0.000 0.749 349 L CB -0.483 41.354 42.059 -0.369 0.000 0.901 349 L HN 0.030 nan 8.230 nan 0.000 0.433 350 Q N -0.565 119.041 119.800 -0.323 0.000 2.096 350 Q HA -0.215 4.124 4.340 -0.002 0.000 0.204 350 Q C 1.904 177.825 176.000 -0.131 0.000 0.982 350 Q CA 1.801 57.472 55.803 -0.220 0.000 0.850 350 Q CB -0.237 28.419 28.738 -0.137 0.000 0.901 350 Q HN 0.579 nan 8.270 nan 0.000 0.422 351 N N -0.160 118.471 118.700 -0.115 0.000 2.188 351 N HA -0.086 4.653 4.740 -0.002 0.000 0.184 351 N C 1.769 177.213 175.510 -0.110 0.000 1.018 351 N CA 1.124 54.115 53.050 -0.099 0.000 0.858 351 N CB -0.319 38.114 38.487 -0.089 0.000 0.989 351 N HN 0.045 nan 8.380 nan 0.000 0.426 352 S N 0.310 115.949 115.700 -0.101 0.000 2.368 352 S HA -0.031 4.437 4.470 -0.002 0.000 0.225 352 S C 2.173 176.779 174.600 0.010 0.000 1.030 352 S CA 0.637 58.791 58.200 -0.076 0.000 0.999 352 S CB -0.152 63.054 63.200 0.010 0.000 0.844 352 S HN 0.085 nan 8.310 nan 0.000 0.459 353 V N 1.890 121.802 119.914 -0.004 0.000 2.515 353 V HA -0.119 3.999 4.120 -0.002 0.000 0.250 353 V C 2.345 178.444 176.094 0.008 0.000 1.058 353 V CA 1.581 63.895 62.300 0.024 0.000 1.064 353 V CB -0.458 31.332 31.823 -0.054 0.000 0.675 353 V HN 0.436 nan 8.190 nan 0.000 0.461 354 K N -0.308 120.068 120.400 -0.040 0.000 2.103 354 K HA -0.139 4.180 4.320 -0.002 0.000 0.204 354 K C 2.175 178.738 176.600 -0.062 0.000 1.052 354 K CA 1.694 57.954 56.287 -0.045 0.000 0.945 354 K CB -0.157 32.310 32.500 -0.056 0.000 0.722 354 K HN 0.445 nan 8.250 nan 0.000 0.443 355 T N 0.729 115.213 114.554 -0.116 0.000 2.701 355 T HA -0.088 4.261 4.350 -0.002 0.000 0.263 355 T C 1.457 176.035 174.700 -0.204 0.000 1.040 355 T CA 1.399 63.380 62.100 -0.199 0.000 1.147 355 T CB -0.283 68.394 68.868 -0.318 0.000 0.865 355 T HN 0.132 nan 8.240 nan 0.000 0.426 356 F N 1.418 121.269 119.950 -0.166 0.000 2.234 356 F HA 0.275 4.801 4.527 -0.002 0.000 0.299 356 F C 1.785 177.473 175.800 -0.187 0.000 1.087 356 F CA 0.720 58.527 58.000 -0.322 0.000 1.340 356 F CB -0.733 38.013 39.000 -0.422 0.000 1.031 356 F HN 0.385 nan 8.300 nan 0.000 0.500 357 G N 0.285 109.145 108.800 0.100 0.000 2.784 357 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.686 357 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.686 357 G C 0.472 175.425 174.900 0.088 0.000 1.156 357 G CA -0.183 44.966 45.100 0.081 0.000 0.757 357 G HN 0.423 nan 8.290 nan 0.000 0.642 358 E N -0.590 119.635 120.200 0.041 0.000 2.482 358 E HA -0.016 4.333 4.350 -0.002 0.000 0.196 358 E C 1.588 178.197 176.600 0.014 0.000 1.047 358 E CA 1.390 57.801 56.400 0.018 0.000 0.869 358 E CB -0.042 29.654 29.700 -0.007 0.000 0.836 358 E HN 0.911 nan 8.360 nan 0.000 0.520 359 T N -2.543 112.027 114.554 0.027 0.000 3.085 359 T HA 0.032 4.381 4.350 -0.002 0.000 0.264 359 T C 0.386 175.078 174.700 -0.014 0.000 1.019 359 T CA -0.595 61.505 62.100 -0.000 0.000 0.910 359 T CB -0.182 68.678 68.868 -0.014 0.000 1.059 359 T HN 0.182 nan 8.240 nan 0.000 0.542 360 H N 2.552 121.566 119.070 -0.093 0.000 2.722 360 H HA 0.195 4.750 4.556 -0.002 0.000 0.328 360 H C -1.890 173.303 175.328 -0.224 0.000 1.067 360 H CA -1.590 54.347 56.048 -0.186 0.000 1.447 360 H CB 1.873 31.515 29.762 -0.200 0.000 1.469 360 H HN -0.033 nan 8.280 nan 0.000 0.544 361 P HA -0.166 nan 4.420 nan 0.000 0.217 361 P C 0.788 178.121 177.300 0.055 0.000 1.148 361 P CA 1.142 64.121 63.100 -0.202 0.000 0.828 361 P CB 0.012 31.535 31.700 -0.295 0.000 0.783 362 F N -1.064 118.858 119.950 -0.047 0.000 2.802 362 F HA 0.056 4.582 4.527 -0.002 0.000 0.300 362 F C 1.795 177.419 175.800 -0.293 0.000 1.168 362 F CA 0.639 58.478 58.000 -0.268 0.000 1.433 362 F CB -2.049 36.547 39.000 -0.674 0.000 1.115 362 F HN 0.031 nan 8.300 nan 0.000 0.582 363 T N -3.342 111.203 114.554 -0.016 0.000 3.107 363 T HA 0.107 4.456 4.350 -0.002 0.000 0.249 363 T C 0.766 175.478 174.700 0.021 0.000 1.096 363 T CA -0.191 61.918 62.100 0.016 0.000 1.012 363 T CB -0.071 68.816 68.868 0.031 0.000 0.977 363 T HN -0.002 nan 8.240 nan 0.000 0.527 364 K N 0.421 120.845 120.400 0.040 0.000 2.219 364 K HA 0.340 4.659 4.320 -0.002 0.000 0.258 364 K C 0.804 177.423 176.600 0.031 0.000 1.008 364 K CA -0.550 55.760 56.287 0.039 0.000 0.928 364 K CB 0.898 33.445 32.500 0.078 0.000 0.983 364 K HN -0.047 nan 8.250 nan 0.000 0.484 365 L N 2.266 123.470 121.223 -0.031 0.000 2.068 365 L HA 0.004 4.343 4.340 -0.002 0.000 0.204 365 L C 0.130 176.961 176.870 -0.064 0.000 1.076 365 L CA 1.376 56.138 54.840 -0.131 0.000 0.753 365 L CB 0.473 42.296 42.059 -0.395 0.000 0.910 365 L HN 0.298 nan 8.230 nan 0.000 0.439 366 V N 1.713 121.625 119.914 -0.003 0.000 2.383 366 V HA 0.366 4.485 4.120 -0.002 0.000 0.275 366 V C 0.232 176.405 176.094 0.133 0.000 1.036 366 V CA -0.390 61.989 62.300 0.131 0.000 0.889 366 V CB 0.891 32.868 31.823 0.256 0.000 0.985 366 V HN 0.140 nan 8.190 nan 0.000 0.459 367 V N 1.245 121.218 119.914 0.099 0.000 3.345 367 V HA 0.763 4.882 4.120 -0.002 0.000 0.308 367 V C -0.666 175.468 176.094 0.067 0.000 1.168 367 V CA -0.754 61.606 62.300 0.099 0.000 1.024 367 V CB 2.138 34.021 31.823 0.100 0.000 1.211 367 V HN 0.729 nan 8.190 nan 0.000 0.461 368 D N 0.153 120.601 120.400 0.080 0.000 2.473 368 D HA 0.390 5.029 4.640 -0.002 0.000 0.253 368 D C -0.069 176.278 176.300 0.078 0.000 1.233 368 D CA -0.309 53.731 54.000 0.068 0.000 0.908 368 D CB 1.325 42.159 40.800 0.058 0.000 1.170 368 D HN 0.608 nan 8.370 nan 0.000 0.558 369 L N 2.670 123.933 121.223 0.067 0.000 2.728 369 L HA 0.169 4.508 4.340 -0.002 0.000 0.235 369 L C 0.646 177.568 176.870 0.088 0.000 1.197 369 L CA -0.077 54.793 54.840 0.050 0.000 0.992 369 L CB -0.007 42.065 42.059 0.022 0.000 1.263 369 L HN 0.271 nan 8.230 nan 0.000 0.484 370 T N 1.387 115.997 114.554 0.094 0.000 2.758 370 T HA -0.056 4.293 4.350 -0.002 0.000 0.281 370 T C 0.451 175.226 174.700 0.125 0.000 0.963 370 T CA 0.412 62.574 62.100 0.102 0.000 1.201 370 T CB -0.047 68.867 68.868 0.076 0.000 0.906 370 T HN 0.347 nan 8.240 nan 0.000 0.528 371 D N 0.605 121.113 120.400 0.181 0.000 3.077 371 D HA -0.140 4.498 4.640 -0.002 0.000 0.212 371 D C -0.193 176.249 176.300 0.235 0.000 1.125 371 D CA 0.726 54.862 54.000 0.227 0.000 0.970 371 D CB -0.747 40.135 40.800 0.136 0.000 1.110 371 D HN 0.402 nan 8.370 nan 0.000 0.419 372 I N 1.057 121.706 120.570 0.133 0.000 2.404 372 I HA 0.192 4.361 4.170 -0.002 0.000 0.293 372 I C 0.614 176.450 176.117 -0.468 0.000 0.992 372 I CA -0.744 60.525 61.300 -0.052 0.000 1.149 372 I CB 1.643 39.642 38.000 -0.000 0.000 1.315 372 I HN -0.190 nan 8.210 nan 0.000 0.446 373 D N 8.742 128.647 120.400 -0.825 0.000 2.358 373 D HA 0.141 4.780 4.640 -0.002 0.000 0.258 373 D C -1.702 174.271 176.300 -0.545 0.000 1.223 373 D CA -1.760 51.540 54.000 -1.167 0.000 0.886 373 D CB 1.727 42.047 40.800 -0.801 0.000 1.120 373 D HN 0.169 nan 8.370 nan 0.000 0.482 374 P HA -0.149 nan 4.420 nan 0.000 0.217 374 P C 0.696 177.821 177.300 -0.292 0.000 1.151 374 P CA 0.973 63.843 63.100 -0.383 0.000 0.849 374 P CB 0.313 31.725 31.700 -0.479 0.000 0.787 375 D N -1.296 118.969 120.400 -0.226 0.000 2.218 375 D HA -0.082 4.556 4.640 -0.002 0.000 0.204 375 D C 1.868 178.148 176.300 -0.034 0.000 0.976 375 D CA 0.838 54.776 54.000 -0.103 0.000 0.853 375 D CB -0.431 40.352 40.800 -0.029 0.000 0.939 375 D HN 0.049 nan 8.370 nan 0.000 0.481 376 V N 0.799 120.667 119.914 -0.077 0.000 2.649 376 V HA -0.048 4.070 4.120 -0.002 0.000 0.248 376 V C 2.345 178.454 176.094 0.025 0.000 1.054 376 V CA 1.358 63.664 62.300 0.010 0.000 1.073 376 V CB -0.311 31.520 31.823 0.014 0.000 0.699 376 V HN 0.151 nan 8.190 nan 0.000 0.463 377 A N -1.095 121.579 122.820 -0.244 0.000 2.067 377 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 377 A C 1.169 178.654 177.584 -0.164 0.000 1.156 377 A CA 0.186 51.827 52.037 -0.660 0.000 0.683 377 A CB -0.472 17.907 19.000 -1.036 0.000 0.808 377 A HN 0.561 nan 8.150 nan 0.000 0.455 378 Y N 1.926 122.158 120.300 -0.113 0.000 2.610 378 Y HA 0.322 4.871 4.550 -0.002 0.000 0.332 378 Y C 0.600 176.601 175.900 0.169 0.000 1.201 378 Y CA 0.527 58.640 58.100 0.022 0.000 1.465 378 Y CB 0.395 38.853 38.460 -0.003 0.000 1.283 378 Y HN 0.410 nan 8.280 nan 0.000 0.563 379 S N 1.462 116.891 115.700 -0.450 0.000 2.671 379 S HA 0.212 4.681 4.470 -0.002 0.000 0.270 379 S C -0.054 174.366 174.600 -0.299 0.000 1.166 379 S CA -0.361 57.683 58.200 -0.261 0.000 0.868 379 S CB 0.758 64.099 63.200 0.235 0.000 1.190 379 S HN 0.491 nan 8.310 nan 0.000 0.494 380 S N 0.144 115.750 115.700 -0.157 0.000 2.522 380 S HA 0.040 4.509 4.470 -0.002 0.000 0.227 380 S C 1.755 176.429 174.600 0.123 0.000 0.986 380 S CA 0.813 58.946 58.200 -0.111 0.000 0.929 380 S CB -0.519 62.607 63.200 -0.124 0.000 0.769 380 S HN 0.542 nan 8.310 nan 0.000 0.529 381 V N 3.275 123.282 119.914 0.155 0.000 2.255 381 V HA -0.132 3.987 4.120 -0.002 0.000 0.247 381 V C -0.460 175.752 176.094 0.197 0.000 1.051 381 V CA 1.799 64.195 62.300 0.160 0.000 1.018 381 V CB -1.618 30.304 31.823 0.166 0.000 0.641 381 V HN 0.364 nan 8.190 nan 0.000 0.445 382 P HA -0.156 nan 4.420 nan 0.000 0.218 382 P C 1.304 178.702 177.300 0.163 0.000 1.149 382 P CA 1.654 64.879 63.100 0.207 0.000 0.817 382 P CB -0.127 31.685 31.700 0.187 0.000 0.785 383 Y N 0.816 121.161 120.300 0.074 0.000 2.114 383 Y HA -0.138 4.411 4.550 -0.002 0.000 0.284 383 Y C 2.628 178.634 175.900 0.176 0.000 1.143 383 Y CA 1.500 59.667 58.100 0.112 0.000 1.135 383 Y CB -0.911 37.592 38.460 0.072 0.000 0.980 383 Y HN -0.042 nan 8.280 nan 0.000 0.499 384 E N -0.413 119.976 120.200 0.314 0.000 2.251 384 E HA -0.045 4.304 4.350 -0.002 0.000 0.194 384 E C 1.957 178.715 176.600 0.264 0.000 0.964 384 E CA 0.333 56.890 56.400 0.261 0.000 0.868 384 E CB -0.078 29.693 29.700 0.118 0.000 0.828 384 E HN 0.385 nan 8.360 nan 0.000 0.481 385 K N 0.736 121.246 120.400 0.183 0.000 2.103 385 K HA -0.051 4.268 4.320 -0.002 0.000 0.204 385 K C 2.025 178.755 176.600 0.216 0.000 1.052 385 K CA 1.204 57.593 56.287 0.170 0.000 0.945 385 K CB -0.150 32.390 32.500 0.067 0.000 0.722 385 K HN 0.104 nan 8.250 nan 0.000 0.443 386 G N 0.592 109.524 108.800 0.220 0.000 2.404 386 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.215 386 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.215 386 G C 1.309 176.364 174.900 0.258 0.000 1.174 386 G CA 0.565 45.835 45.100 0.283 0.000 0.780 386 G HN 0.391 nan 8.290 nan 0.000 0.537 387 F N 2.458 122.527 119.950 0.199 0.000 2.134 387 F HA 0.050 4.576 4.527 -0.002 0.000 0.299 387 F C 2.769 178.714 175.800 0.242 0.000 1.097 387 F CA 1.466 59.589 58.000 0.206 0.000 1.264 387 F CB -0.220 38.892 39.000 0.186 0.000 1.001 387 F HN 0.225 nan 8.300 nan 0.000 0.479 388 A N 0.480 123.525 122.820 0.375 0.000 1.902 388 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 388 A C 2.113 179.773 177.584 0.127 0.000 1.181 388 A CA 1.748 54.056 52.037 0.452 0.000 0.623 388 A CB -1.312 18.151 19.000 0.772 0.000 0.818 388 A HN 0.521 nan 8.150 nan 0.000 0.443 389 L N -0.155 120.995 121.223 -0.123 0.000 2.012 389 L HA -0.125 4.214 4.340 -0.002 0.000 0.210 389 L C 2.253 178.846 176.870 -0.463 0.000 1.073 389 L CA 1.780 56.178 54.840 -0.736 0.000 0.748 389 L CB -0.516 41.160 42.059 -0.640 0.000 0.891 389 L HN 0.407 nan 8.230 nan 0.000 0.431 390 L N -1.929 119.089 121.223 -0.342 0.000 2.141 390 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 390 L C 2.383 178.849 176.870 -0.673 0.000 1.094 390 L CA 1.012 55.547 54.840 -0.508 0.000 0.763 390 L CB -0.617 41.119 42.059 -0.539 0.000 0.908 390 L HN 0.284 nan 8.230 nan 0.000 0.437 391 F N -0.241 119.304 119.950 -0.676 0.000 2.163 391 F HA -0.222 4.304 4.527 -0.002 0.000 0.297 391 F C 2.541 178.101 175.800 -0.400 0.000 1.094 391 F CA 1.006 58.677 58.000 -0.548 0.000 1.290 391 F CB -0.560 38.060 39.000 -0.633 0.000 1.017 391 F HN 0.040 nan 8.300 nan 0.000 0.483 392 Y N 0.570 120.613 120.300 -0.428 0.000 2.165 392 Y HA -0.210 4.339 4.550 -0.002 0.000 0.286 392 Y C 1.986 177.564 175.900 -0.535 0.000 1.155 392 Y CA 1.885 59.719 58.100 -0.443 0.000 1.164 392 Y CB -0.799 37.469 38.460 -0.320 0.000 0.978 392 Y HN 0.108 nan 8.280 nan 0.000 0.513 393 L N 0.284 121.024 121.223 -0.805 0.000 2.056 393 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 393 L C 2.661 178.988 176.870 -0.905 0.000 1.078 393 L CA 1.807 56.097 54.840 -0.916 0.000 0.749 393 L CB -0.715 40.926 42.059 -0.697 0.000 0.901 393 L HN 0.317 nan 8.230 nan 0.000 0.433 394 E N 0.334 119.873 120.200 -1.102 0.000 2.065 394 E HA -0.321 4.028 4.350 -0.002 0.000 0.201 394 E C 2.103 178.449 176.600 -0.424 0.000 1.016 394 E CA 1.890 57.883 56.400 -0.679 0.000 0.818 394 E CB -0.054 29.410 29.700 -0.393 0.000 0.749 394 E HN 0.561 nan 8.360 nan 0.000 0.453 395 Q N -0.135 119.350 119.800 -0.524 0.000 2.119 395 Q HA -0.146 4.192 4.340 -0.002 0.000 0.201 395 Q C 2.319 178.090 176.000 -0.381 0.000 0.972 395 Q CA 1.066 56.616 55.803 -0.423 0.000 0.847 395 Q CB -0.056 28.390 28.738 -0.487 0.000 0.903 395 Q HN 0.276 nan 8.270 nan 0.000 0.433 396 L N -0.048 120.863 121.223 -0.519 0.000 2.240 396 L HA -0.044 4.295 4.340 -0.002 0.000 0.211 396 L C 1.489 178.121 176.870 -0.397 0.000 1.106 396 L CA 1.324 55.869 54.840 -0.491 0.000 0.793 396 L CB 0.189 41.805 42.059 -0.739 0.000 0.927 396 L HN 0.137 nan 8.230 nan 0.000 0.446 397 L N -1.034 119.939 121.223 -0.417 0.000 2.628 397 L HA 0.371 4.710 4.340 -0.002 0.000 0.229 397 L C 1.147 177.892 176.870 -0.207 0.000 1.137 397 L CA 0.521 55.117 54.840 -0.407 0.000 0.909 397 L CB -0.099 41.546 42.059 -0.690 0.000 1.137 397 L HN 0.420 nan 8.230 nan 0.000 0.470 398 G N -0.674 108.037 108.800 -0.149 0.000 2.154 398 G HA2 0.057 4.016 3.960 -0.002 0.000 0.186 398 G HA3 0.057 4.016 3.960 -0.002 0.000 0.186 398 G C 0.446 175.344 174.900 -0.002 0.000 1.000 398 G CA -0.272 44.791 45.100 -0.062 0.000 0.664 398 G HN 0.770 nan 8.290 nan 0.000 0.513 399 G N -0.974 107.824 108.800 -0.002 0.000 2.462 399 G HA2 0.377 4.336 3.960 -0.002 0.000 0.685 399 G HA3 0.377 4.336 3.960 -0.002 0.000 0.685 399 G C -1.076 173.928 174.900 0.173 0.000 1.295 399 G CA 0.239 45.369 45.100 0.049 0.000 0.941 399 G HN 0.589 nan 8.290 nan 0.000 0.554 400 P HA -0.063 nan 4.420 nan 0.000 0.217 400 P C 1.315 178.774 177.300 0.264 0.000 1.150 400 P CA 1.707 65.014 63.100 0.345 0.000 0.832 400 P CB 0.131 32.076 31.700 0.408 0.000 0.787 401 E N -0.143 120.168 120.200 0.186 0.000 2.051 401 E HA -0.137 4.212 4.350 -0.002 0.000 0.192 401 E C 2.183 178.891 176.600 0.180 0.000 0.991 401 E CA 0.950 57.433 56.400 0.139 0.000 0.799 401 E CB -0.409 29.354 29.700 0.105 0.000 0.748 401 E HN 0.191 nan 8.360 nan 0.000 0.449 402 I N 0.155 120.857 120.570 0.220 0.000 2.286 402 I HA -0.260 3.909 4.170 -0.002 0.000 0.248 402 I C 2.226 178.594 176.117 0.419 0.000 1.115 402 I CA 0.889 62.368 61.300 0.298 0.000 1.392 402 I CB -0.177 37.991 38.000 0.280 0.000 1.065 402 I HN 0.109 nan 8.210 nan 0.000 0.418 403 F N 0.740 120.860 119.950 0.283 0.000 2.293 403 F HA -0.069 4.457 4.527 -0.002 0.000 0.297 403 F C 2.111 178.112 175.800 0.335 0.000 1.089 403 F CA 1.241 59.447 58.000 0.343 0.000 1.377 403 F CB -0.048 39.095 39.000 0.238 0.000 1.051 403 F HN -0.114 nan 8.300 nan 0.000 0.511 404 L N -0.712 120.692 121.223 0.302 0.000 2.201 404 L HA -0.104 4.235 4.340 -0.002 0.000 0.212 404 L C 2.677 179.558 176.870 0.017 0.000 1.105 404 L CA 1.082 56.002 54.840 0.134 0.000 0.775 404 L CB -1.278 40.787 42.059 0.011 0.000 0.913 404 L HN 0.263 nan 8.230 nan 0.000 0.440 405 G N -0.077 108.755 108.800 0.054 0.000 2.418 405 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.217 405 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.217 405 G C 1.455 176.215 174.900 -0.234 0.000 1.158 405 G CA 0.604 45.719 45.100 0.025 0.000 0.771 405 G HN 0.334 nan 8.290 nan 0.000 0.545 406 F N 1.064 120.648 119.950 -0.611 0.000 2.069 406 F HA -0.085 4.441 4.527 -0.002 0.000 0.298 406 F C 2.260 177.740 175.800 -0.532 0.000 1.113 406 F CA 1.132 58.428 58.000 -1.173 0.000 1.214 406 F CB -0.447 37.908 39.000 -1.075 0.000 0.978 406 F HN 0.087 nan 8.300 nan 0.000 0.474 407 L N 1.438 122.314 121.223 -0.578 0.000 1.978 407 L HA -0.291 4.048 4.340 -0.002 0.000 0.218 407 L C 2.487 179.232 176.870 -0.209 0.000 1.075 407 L CA 2.420 57.071 54.840 -0.315 0.000 0.767 407 L CB -1.534 40.546 42.059 0.035 0.000 0.890 407 L HN 0.370 nan 8.230 nan 0.000 0.434 408 K N -1.182 119.110 120.400 -0.180 0.000 2.057 408 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 408 K C 1.918 178.423 176.600 -0.160 0.000 1.049 408 K CA 1.368 57.571 56.287 -0.140 0.000 0.931 408 K CB -0.030 32.405 32.500 -0.108 0.000 0.714 408 K HN 0.409 nan 8.250 nan 0.000 0.440 409 A N 0.358 123.061 122.820 -0.195 0.000 1.930 409 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 409 A C 2.015 179.448 177.584 -0.250 0.000 1.175 409 A CA 1.284 53.239 52.037 -0.136 0.000 0.627 409 A CB -0.815 18.183 19.000 -0.003 0.000 0.815 409 A HN 0.589 nan 8.150 nan 0.000 0.443 410 Y N 0.738 120.771 120.300 -0.444 0.000 2.128 410 Y HA -0.196 4.353 4.550 -0.002 0.000 0.284 410 Y C 2.212 177.916 175.900 -0.326 0.000 1.154 410 Y CA 2.001 59.803 58.100 -0.497 0.000 1.149 410 Y CB -0.586 37.488 38.460 -0.643 0.000 0.976 410 Y HN 0.042 nan 8.280 nan 0.000 0.505 411 V N 1.068 120.753 119.914 -0.381 0.000 2.343 411 V HA -0.319 3.800 4.120 -0.002 0.000 0.247 411 V C 2.449 178.349 176.094 -0.322 0.000 1.051 411 V CA 2.335 64.432 62.300 -0.338 0.000 1.036 411 V CB -0.771 31.009 31.823 -0.073 0.000 0.654 411 V HN 0.578 nan 8.190 nan 0.000 0.451 412 E N 0.483 120.513 120.200 -0.284 0.000 2.077 412 E HA -0.314 4.035 4.350 -0.002 0.000 0.193 412 E C 2.191 178.574 176.600 -0.360 0.000 0.989 412 E CA 1.833 58.080 56.400 -0.256 0.000 0.800 412 E CB -0.120 29.470 29.700 -0.183 0.000 0.746 412 E HN 0.568 nan 8.360 nan 0.000 0.452 413 K N -0.519 119.539 120.400 -0.570 0.000 2.057 413 K HA -0.096 4.223 4.320 -0.002 0.000 0.206 413 K C 0.964 177.103 176.600 -0.768 0.000 1.050 413 K CA 1.331 57.138 56.287 -0.800 0.000 0.935 413 K CB -0.096 31.565 32.500 -1.397 0.000 0.715 413 K HN 0.132 nan 8.250 nan 0.000 0.439 414 F N 0.936 120.602 119.950 -0.474 0.000 2.639 414 F HA 0.374 4.900 4.527 -0.002 0.000 0.302 414 F C 0.146 175.728 175.800 -0.363 0.000 1.097 414 F CA -0.562 57.198 58.000 -0.400 0.000 1.294 414 F CB 0.104 38.809 39.000 -0.492 0.000 1.027 414 F HN -0.227 nan 8.300 nan 0.000 0.550 415 S N 0.174 115.709 115.700 -0.275 0.000 2.552 415 S HA 0.009 4.478 4.470 -0.002 0.000 0.289 415 S C -0.075 174.291 174.600 -0.390 0.000 1.304 415 S CA 0.178 58.094 58.200 -0.473 0.000 1.063 415 S CB -0.205 62.606 63.200 -0.648 0.000 0.848 415 S HN 0.451 nan 8.310 nan 0.000 0.499 416 Y N -0.590 119.666 120.300 -0.073 0.000 4.604 416 Y HA -0.257 4.292 4.550 -0.002 0.000 0.230 416 Y C 0.295 176.170 175.900 -0.042 0.000 1.066 416 Y CA 0.607 58.668 58.100 -0.065 0.000 1.990 416 Y CB -2.358 36.045 38.460 -0.095 0.000 1.619 416 Y HN 0.461 nan 8.280 nan 0.000 0.649 417 K N -0.484 119.937 120.400 0.034 0.000 2.295 417 K HA 0.808 5.127 4.320 -0.002 0.000 0.239 417 K C -0.208 176.371 176.600 -0.035 0.000 0.991 417 K CA -0.813 55.487 56.287 0.022 0.000 0.845 417 K CB 1.852 34.387 32.500 0.059 0.000 1.197 417 K HN -0.065 nan 8.250 nan 0.000 0.441 418 S N 1.264 116.930 115.700 -0.057 0.000 2.478 418 S HA 0.631 5.100 4.470 -0.002 0.000 0.312 418 S C -0.739 173.765 174.600 -0.159 0.000 1.094 418 S CA -0.830 57.306 58.200 -0.106 0.000 1.081 418 S CB 0.256 63.404 63.200 -0.088 0.000 1.007 418 S HN 0.540 nan 8.310 nan 0.000 0.475 419 I N -0.202 120.228 120.570 -0.234 0.000 3.095 419 I HA 0.797 4.966 4.170 -0.002 0.000 0.310 419 I C -0.092 175.828 176.117 -0.328 0.000 1.196 419 I CA -0.922 60.187 61.300 -0.318 0.000 0.985 419 I CB 2.161 39.824 38.000 -0.562 0.000 1.250 419 I HN 0.555 nan 8.210 nan 0.000 0.446 420 T N -1.218 113.119 114.554 -0.362 0.000 2.923 420 T HA 0.351 4.700 4.350 -0.002 0.000 0.281 420 T C 0.893 175.478 174.700 -0.191 0.000 0.995 420 T CA -0.048 61.716 62.100 -0.561 0.000 0.985 420 T CB 1.343 69.842 68.868 -0.616 0.000 1.114 420 T HN 0.693 nan 8.240 nan 0.000 0.548 421 T N 0.494 115.075 114.554 0.045 0.000 2.737 421 T HA -0.137 4.212 4.350 -0.002 0.000 0.269 421 T C 1.522 176.476 174.700 0.423 0.000 1.040 421 T CA 2.072 64.455 62.100 0.471 0.000 1.142 421 T CB -0.663 68.682 68.868 0.796 0.000 0.861 421 T HN 0.848 nan 8.240 nan 0.000 0.456 422 D N 0.808 121.352 120.400 0.241 0.000 2.117 422 D HA -0.107 4.532 4.640 -0.002 0.000 0.198 422 D C 1.844 178.230 176.300 0.143 0.000 0.982 422 D CA 0.938 55.041 54.000 0.172 0.000 0.828 422 D CB -0.158 40.709 40.800 0.111 0.000 0.967 422 D HN 0.226 nan 8.370 nan 0.000 0.464 423 D N -0.430 120.016 120.400 0.076 0.000 2.104 423 D HA -0.180 4.459 4.640 -0.002 0.000 0.194 423 D C 1.727 178.155 176.300 0.214 0.000 0.994 423 D CA 0.774 54.804 54.000 0.050 0.000 0.830 423 D CB -0.716 39.915 40.800 -0.281 0.000 0.959 423 D HN 0.442 nan 8.370 nan 0.000 0.452 424 W N 2.236 123.561 121.300 0.042 0.000 2.333 424 W HA -0.186 4.473 4.660 -0.002 0.000 0.316 424 W C 2.390 179.105 176.519 0.327 0.000 1.215 424 W CA 1.856 59.342 57.345 0.235 0.000 1.278 424 W CB -0.168 29.355 29.460 0.104 0.000 1.154 424 W HN -0.146 nan 8.180 nan 0.000 0.486 425 K N -0.002 120.512 120.400 0.189 0.000 2.097 425 K HA -0.184 4.135 4.320 -0.002 0.000 0.205 425 K C 1.665 178.189 176.600 -0.128 0.000 1.050 425 K CA 1.866 57.994 56.287 -0.265 0.000 0.938 425 K CB -0.443 31.973 32.500 -0.141 0.000 0.718 425 K HN 0.020 nan 8.250 nan 0.000 0.442 426 D N 0.201 120.615 120.400 0.023 0.000 2.144 426 D HA -0.179 4.460 4.640 -0.002 0.000 0.199 426 D C 1.579 178.001 176.300 0.204 0.000 0.984 426 D CA 0.930 54.974 54.000 0.073 0.000 0.834 426 D CB -0.203 40.660 40.800 0.105 0.000 0.955 426 D HN 0.205 nan 8.370 nan 0.000 0.465 427 F N 1.063 121.109 119.950 0.160 0.000 2.206 427 F HA -0.051 4.475 4.527 -0.002 0.000 0.298 427 F C 2.057 177.970 175.800 0.189 0.000 1.090 427 F CA 0.387 58.521 58.000 0.222 0.000 1.323 427 F CB -0.332 38.908 39.000 0.401 0.000 1.028 427 F HN -0.130 nan 8.300 nan 0.000 0.492 428 L N -0.300 120.873 121.223 -0.083 0.000 1.990 428 L HA -0.283 4.056 4.340 -0.002 0.000 0.213 428 L C 2.115 178.878 176.870 -0.178 0.000 1.072 428 L CA 2.060 56.673 54.840 -0.379 0.000 0.755 428 L CB -1.237 40.392 42.059 -0.716 0.000 0.889 428 L HN 0.186 nan 8.230 nan 0.000 0.432 429 Y N -0.999 119.187 120.300 -0.190 0.000 2.224 429 Y HA -0.227 4.322 4.550 -0.002 0.000 0.289 429 Y C 3.028 178.872 175.900 -0.093 0.000 1.146 429 Y CA 1.789 59.833 58.100 -0.093 0.000 1.182 429 Y CB -0.675 37.729 38.460 -0.094 0.000 0.983 429 Y HN 0.339 nan 8.280 nan 0.000 0.524 430 S N -1.013 114.693 115.700 0.009 0.000 2.348 430 S HA -0.276 4.193 4.470 -0.002 0.000 0.221 430 S C 2.017 176.487 174.600 -0.217 0.000 1.033 430 S CA 1.368 59.527 58.200 -0.069 0.000 1.010 430 S CB -0.770 62.424 63.200 -0.010 0.000 0.891 430 S HN 0.540 nan 8.310 nan 0.000 0.442 431 Y N 0.753 120.676 120.300 -0.629 0.000 2.128 431 Y HA -0.037 4.512 4.550 -0.002 0.000 0.284 431 Y C 0.775 176.315 175.900 -0.601 0.000 1.154 431 Y CA 1.642 59.310 58.100 -0.720 0.000 1.149 431 Y CB -0.244 37.609 38.460 -1.011 0.000 0.976 431 Y HN 0.315 nan 8.280 nan 0.000 0.505 432 F N 1.600 121.448 119.950 -0.169 0.000 2.987 432 F HA 0.214 4.740 4.527 -0.002 0.000 0.302 432 F C 1.560 177.241 175.800 -0.199 0.000 1.221 432 F CA -0.549 57.330 58.000 -0.202 0.000 1.307 432 F CB -0.423 38.455 39.000 -0.203 0.000 1.108 432 F HN 0.081 nan 8.300 nan 0.000 0.521 433 K N -1.125 119.239 120.400 -0.061 0.000 2.147 433 K HA -0.159 4.160 4.320 -0.002 0.000 0.205 433 K C 0.658 177.246 176.600 -0.021 0.000 1.049 433 K CA 1.810 58.078 56.287 -0.030 0.000 0.936 433 K CB -0.102 32.371 32.500 -0.045 0.000 0.722 433 K HN 0.063 nan 8.250 nan 0.000 0.446 434 D N 1.031 121.413 120.400 -0.031 0.000 2.363 434 D HA -0.010 4.629 4.640 -0.002 0.000 0.226 434 D C 0.303 176.593 176.300 -0.016 0.000 1.020 434 D CA 0.861 54.848 54.000 -0.022 0.000 0.892 434 D CB 0.337 41.117 40.800 -0.033 0.000 0.900 434 D HN 0.340 nan 8.370 nan 0.000 0.531 435 K N -0.337 120.054 120.400 -0.015 0.000 2.706 435 K HA 0.168 4.487 4.320 -0.002 0.000 0.203 435 K C 1.138 177.674 176.600 -0.106 0.000 1.102 435 K CA -0.065 56.183 56.287 -0.065 0.000 1.058 435 K CB 1.445 33.885 32.500 -0.101 0.000 0.779 435 K HN -0.184 nan 8.250 nan 0.000 0.483 436 V N 1.126 121.000 119.914 -0.067 0.000 2.407 436 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 436 V C 1.414 177.497 176.094 -0.019 0.000 1.055 436 V CA 1.967 64.229 62.300 -0.064 0.000 1.049 436 V CB -0.211 31.648 31.823 0.059 0.000 0.662 436 V HN 0.374 nan 8.190 nan 0.000 0.455 437 D N -0.047 120.347 120.400 -0.011 0.000 2.117 437 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 437 D C 2.138 178.424 176.300 -0.024 0.000 0.987 437 D CA 1.275 55.276 54.000 0.003 0.000 0.829 437 D CB -0.328 40.469 40.800 -0.004 0.000 0.961 437 D HN 0.324 nan 8.370 nan 0.000 0.460 438 V N 0.829 120.696 119.914 -0.078 0.000 2.343 438 V HA -0.197 3.922 4.120 -0.002 0.000 0.247 438 V C 2.590 178.601 176.094 -0.138 0.000 1.051 438 V CA 1.080 63.304 62.300 -0.125 0.000 1.036 438 V CB -0.471 31.239 31.823 -0.189 0.000 0.654 438 V HN 0.216 nan 8.190 nan 0.000 0.451 439 L N 0.116 121.242 121.223 -0.162 0.000 2.131 439 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 439 L C 1.995 178.963 176.870 0.164 0.000 1.092 439 L CA 1.768 56.539 54.840 -0.116 0.000 0.759 439 L CB -0.705 41.069 42.059 -0.475 0.000 0.903 439 L HN 0.444 nan 8.230 nan 0.000 0.435 440 N N -0.734 118.067 118.700 0.168 0.000 2.521 440 N HA -0.111 4.628 4.740 -0.002 0.000 0.188 440 N C 1.447 177.039 175.510 0.137 0.000 1.146 440 N CA 0.130 53.332 53.050 0.254 0.000 0.893 440 N CB 0.138 38.757 38.487 0.220 0.000 0.975 440 N HN 0.414 nan 8.380 nan 0.000 0.451 441 Q N 0.016 119.844 119.800 0.047 0.000 2.432 441 Q HA 0.080 4.419 4.340 -0.002 0.000 0.205 441 Q C -0.086 175.914 176.000 -0.001 0.000 0.945 441 Q CA 0.246 56.061 55.803 0.021 0.000 0.924 441 Q CB 0.563 29.297 28.738 -0.008 0.000 1.016 441 Q HN 0.131 nan 8.270 nan 0.000 0.503 442 V N 2.538 122.390 119.914 -0.103 0.000 2.521 442 V HA -0.048 4.071 4.120 -0.002 0.000 0.286 442 V C 0.240 176.180 176.094 -0.257 0.000 1.034 442 V CA -0.123 61.991 62.300 -0.310 0.000 1.045 442 V CB 0.817 32.043 31.823 -0.996 0.000 0.974 442 V HN 0.140 nan 8.190 nan 0.000 0.480 443 D N 4.375 124.747 120.400 -0.047 0.000 2.498 443 D HA 0.033 4.672 4.640 -0.002 0.000 0.229 443 D C 0.725 177.095 176.300 0.117 0.000 1.188 443 D CA 0.034 54.066 54.000 0.053 0.000 1.028 443 D CB 0.045 40.867 40.800 0.037 0.000 1.087 443 D HN 0.596 nan 8.370 nan 0.000 0.510 444 W N 2.233 123.664 121.300 0.219 0.000 2.358 444 W HA -0.152 4.507 4.660 -0.002 0.000 0.303 444 W C 2.409 178.972 176.519 0.073 0.000 1.208 444 W CA 0.574 58.022 57.345 0.171 0.000 1.274 444 W CB -0.321 29.236 29.460 0.162 0.000 1.138 444 W HN 0.397 nan 8.180 nan 0.000 0.515 445 N N 0.690 119.586 118.700 0.327 0.000 2.043 445 N HA -0.240 4.499 4.740 -0.002 0.000 0.193 445 N C 1.825 177.428 175.510 0.155 0.000 1.037 445 N CA 2.033 55.248 53.050 0.275 0.000 0.851 445 N CB -0.340 38.306 38.487 0.265 0.000 1.027 445 N HN 0.144 nan 8.380 nan 0.000 0.422 446 A N 0.596 123.473 122.820 0.094 0.000 1.851 446 A HA -0.170 4.149 4.320 -0.002 0.000 0.216 446 A C 2.028 179.581 177.584 -0.051 0.000 1.195 446 A CA 1.435 53.460 52.037 -0.020 0.000 0.622 446 A CB -1.520 17.407 19.000 -0.123 0.000 0.831 446 A HN 0.611 nan 8.150 nan 0.000 0.444 447 W N -0.055 121.173 121.300 -0.121 0.000 2.338 447 W HA -0.143 4.516 4.660 -0.002 0.000 0.304 447 W C 2.181 178.556 176.519 -0.241 0.000 1.212 447 W CA 1.492 58.733 57.345 -0.174 0.000 1.264 447 W CB -0.251 29.097 29.460 -0.186 0.000 1.142 447 W HN 0.254 nan 8.180 nan 0.000 0.512 448 L N -2.427 118.753 121.223 -0.072 0.000 2.127 448 L HA -0.107 4.232 4.340 -0.002 0.000 0.203 448 L C 1.358 178.022 176.870 -0.343 0.000 1.080 448 L CA 0.955 55.535 54.840 -0.434 0.000 0.768 448 L CB -0.588 40.906 42.059 -0.941 0.000 0.924 448 L HN 0.016 nan 8.230 nan 0.000 0.444 449 Y N -1.652 118.698 120.300 0.083 0.000 2.471 449 Y HA 0.283 4.832 4.550 -0.002 0.000 0.249 449 Y C 1.049 176.963 175.900 0.022 0.000 1.116 449 Y CA -0.905 57.228 58.100 0.054 0.000 1.240 449 Y CB 0.018 38.525 38.460 0.077 0.000 1.251 449 Y HN -0.130 nan 8.280 nan 0.000 0.527 450 S N 3.760 119.521 115.700 0.101 0.000 2.585 450 S HA 0.365 4.834 4.470 -0.002 0.000 0.277 450 S C -2.414 172.181 174.600 -0.008 0.000 1.241 450 S CA -1.181 57.041 58.200 0.035 0.000 1.041 450 S CB 1.145 64.339 63.200 -0.011 0.000 0.987 450 S HN -0.021 nan 8.310 nan 0.000 0.512 451 P HA 0.521 nan 4.420 nan 0.000 0.278 451 P C 0.448 177.716 177.300 -0.053 0.000 1.266 451 P CA 0.114 63.200 63.100 -0.022 0.000 0.807 451 P CB 0.461 32.153 31.700 -0.014 0.000 1.094 452 G N -0.355 108.415 108.800 -0.051 0.000 2.587 452 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.212 452 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.212 452 G C -0.838 173.978 174.900 -0.140 0.000 1.327 452 G CA -0.627 44.429 45.100 -0.075 0.000 0.898 452 G HN 0.572 nan 8.290 nan 0.000 0.551 453 L N 1.918 123.044 121.223 -0.162 0.000 2.461 453 L HA 0.307 4.646 4.340 -0.002 0.000 0.272 453 L C -1.377 175.321 176.870 -0.287 0.000 1.197 453 L CA -1.313 53.379 54.840 -0.246 0.000 0.836 453 L CB 0.357 42.321 42.059 -0.157 0.000 1.105 453 L HN 0.403 nan 8.230 nan 0.000 0.477 454 P HA 0.021 nan 4.420 nan 0.000 0.268 454 P C -1.996 174.957 177.300 -0.578 0.000 1.208 454 P CA -0.874 61.783 63.100 -0.739 0.000 0.777 454 P CB -0.044 31.039 31.700 -1.029 0.000 0.875 455 P HA 0.098 nan 4.420 nan 0.000 0.236 455 P C 0.187 177.277 177.300 -0.351 0.000 1.177 455 P CA 1.146 63.973 63.100 -0.456 0.000 0.773 455 P CB 0.696 32.127 31.700 -0.448 0.000 0.878 456 I N -0.746 119.563 120.570 -0.436 0.000 2.656 456 I HA 0.318 4.487 4.170 -0.002 0.000 0.292 456 I C -0.650 175.391 176.117 -0.127 0.000 1.144 456 I CA -1.283 59.871 61.300 -0.243 0.000 1.038 456 I CB 3.027 40.851 38.000 -0.293 0.000 1.244 456 I HN -0.347 nan 8.210 nan 0.000 0.420 457 K N 7.816 128.135 120.400 -0.134 0.000 2.201 457 K HA 0.531 4.850 4.320 -0.002 0.000 0.278 457 K C -2.408 174.100 176.600 -0.153 0.000 1.027 457 K CA -1.389 54.704 56.287 -0.324 0.000 0.909 457 K CB 1.172 33.343 32.500 -0.549 0.000 1.062 457 K HN 0.246 nan 8.250 nan 0.000 0.465 458 P HA 0.037 nan 4.420 nan 0.000 0.274 458 P C -1.142 175.990 177.300 -0.281 0.000 1.264 458 P CA -0.389 62.606 63.100 -0.174 0.000 0.795 458 P CB 0.459 32.032 31.700 -0.212 0.000 1.064 459 N N 0.111 118.582 118.700 -0.382 0.000 2.421 459 N HA 0.291 5.030 4.740 -0.002 0.000 0.285 459 N C -1.075 174.313 175.510 -0.204 0.000 1.027 459 N CA -0.126 52.819 53.050 -0.175 0.000 0.918 459 N CB 0.583 39.004 38.487 -0.109 0.000 1.152 459 N HN 0.350 nan 8.380 nan 0.000 0.485 460 Y N -0.419 119.993 120.300 0.187 0.000 2.361 460 Y HA 0.167 4.716 4.550 -0.002 0.000 0.337 460 Y C 0.281 176.348 175.900 0.279 0.000 0.965 460 Y CA -1.162 57.154 58.100 0.361 0.000 1.091 460 Y CB 1.246 39.840 38.460 0.223 0.000 1.182 460 Y HN 0.465 nan 8.280 nan 0.000 0.450 461 D N 2.633 123.303 120.400 0.450 0.000 2.525 461 D HA -0.005 4.634 4.640 -0.002 0.000 0.235 461 D C 0.634 177.086 176.300 0.253 0.000 1.137 461 D CA 0.528 54.637 54.000 0.181 0.000 0.868 461 D CB 0.792 41.533 40.800 -0.097 0.000 1.180 461 D HN 0.432 nan 8.370 nan 0.000 0.465 462 M N 2.091 121.796 119.600 0.175 0.000 2.367 462 M HA 0.008 4.487 4.480 -0.002 0.000 0.256 462 M C 1.850 178.251 176.300 0.167 0.000 1.091 462 M CA 0.219 55.623 55.300 0.174 0.000 1.049 462 M CB -0.808 31.870 32.600 0.129 0.000 1.406 462 M HN 0.443 nan 8.290 nan 0.000 0.498 463 T N 2.316 116.952 114.554 0.136 0.000 2.567 463 T HA -0.234 4.115 4.350 -0.002 0.000 0.261 463 T C 1.872 176.646 174.700 0.123 0.000 1.123 463 T CA 1.806 63.971 62.100 0.108 0.000 1.166 463 T CB -0.550 68.369 68.868 0.085 0.000 0.860 463 T HN 0.363 nan 8.240 nan 0.000 0.436 464 L N 0.256 121.579 121.223 0.167 0.000 2.418 464 L HA 0.011 4.350 4.340 -0.002 0.000 0.218 464 L C 2.692 179.726 176.870 0.274 0.000 1.125 464 L CA 0.841 55.755 54.840 0.123 0.000 0.835 464 L CB -0.491 41.562 42.059 -0.011 0.000 0.953 464 L HN 0.331 nan 8.230 nan 0.000 0.454 465 T N -1.093 113.688 114.554 0.379 0.000 2.978 465 T HA -0.050 4.299 4.350 -0.002 0.000 0.262 465 T C 1.550 176.383 174.700 0.222 0.000 1.063 465 T CA 0.831 63.147 62.100 0.360 0.000 1.140 465 T CB -0.187 68.831 68.868 0.251 0.000 0.886 465 T HN 0.373 nan 8.240 nan 0.000 0.470 466 N N 1.689 120.490 118.700 0.168 0.000 2.091 466 N HA -0.142 4.597 4.740 -0.002 0.000 0.193 466 N C 2.104 177.689 175.510 0.125 0.000 1.021 466 N CA 1.187 54.313 53.050 0.128 0.000 0.862 466 N CB -0.187 38.359 38.487 0.098 0.000 1.018 466 N HN 0.356 nan 8.380 nan 0.000 0.429 467 A N 0.350 123.241 122.820 0.118 0.000 1.969 467 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 467 A C 2.359 180.020 177.584 0.129 0.000 1.169 467 A CA 0.995 53.089 52.037 0.095 0.000 0.635 467 A CB -0.788 18.247 19.000 0.058 0.000 0.810 467 A HN 0.490 nan 8.150 nan 0.000 0.445 468 C N -0.670 118.743 119.300 0.187 0.000 2.446 468 C HA -0.013 4.446 4.460 -0.002 0.000 0.277 468 C C 2.521 177.677 174.990 0.277 0.000 1.275 468 C CA 0.764 59.940 59.018 0.262 0.000 1.727 468 C CB -1.297 26.628 27.740 0.309 0.000 2.010 468 C HN 0.625 nan 8.230 nan 0.000 0.486 469 I N 1.694 122.388 120.570 0.208 0.000 2.202 469 I HA -0.174 3.995 4.170 -0.002 0.000 0.242 469 I C 2.852 179.084 176.117 0.193 0.000 1.091 469 I CA 1.507 62.917 61.300 0.184 0.000 1.368 469 I CB -0.721 37.359 38.000 0.133 0.000 1.058 469 I HN 0.254 nan 8.210 nan 0.000 0.410 470 A N 0.849 123.768 122.820 0.164 0.000 1.892 470 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 470 A C 2.279 179.992 177.584 0.215 0.000 1.188 470 A CA 1.952 54.081 52.037 0.152 0.000 0.631 470 A CB -0.884 18.183 19.000 0.111 0.000 0.822 470 A HN 0.391 nan 8.150 nan 0.000 0.447 471 L N 0.372 121.745 121.223 0.250 0.000 2.095 471 L HA -0.083 4.256 4.340 -0.002 0.000 0.204 471 L C 2.879 180.141 176.870 0.653 0.000 1.080 471 L CA 2.366 57.417 54.840 0.351 0.000 0.759 471 L CB -0.534 41.577 42.059 0.087 0.000 0.914 471 L HN 0.548 nan 8.230 nan 0.000 0.439 472 S N -1.352 114.743 115.700 0.658 0.000 2.359 472 S HA -0.280 4.189 4.470 -0.002 0.000 0.223 472 S C 1.942 176.795 174.600 0.422 0.000 1.039 472 S CA 1.311 59.846 58.200 0.558 0.000 1.042 472 S CB -0.721 62.666 63.200 0.313 0.000 0.915 472 S HN 0.525 nan 8.310 nan 0.000 0.439 473 Q N 1.134 121.123 119.800 0.315 0.000 2.124 473 Q HA 0.063 4.402 4.340 -0.002 0.000 0.202 473 Q C 2.458 178.613 176.000 0.258 0.000 0.977 473 Q CA 1.180 57.126 55.803 0.237 0.000 0.850 473 Q CB -0.414 28.424 28.738 0.167 0.000 0.901 473 Q HN 0.666 nan 8.270 nan 0.000 0.429 474 R N -0.940 119.741 120.500 0.302 0.000 2.081 474 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 474 R C 2.064 178.554 176.300 0.316 0.000 1.131 474 R CA 1.460 57.715 56.100 0.257 0.000 0.960 474 R CB -0.232 30.227 30.300 0.264 0.000 0.856 474 R HN 0.301 nan 8.270 nan 0.000 0.436 475 W N 0.434 121.932 121.300 0.329 0.000 2.418 475 W HA -0.009 4.650 4.660 -0.002 0.000 0.292 475 W C 1.901 178.531 176.519 0.185 0.000 1.213 475 W CA 0.538 57.991 57.345 0.180 0.000 1.283 475 W CB -0.116 29.410 29.460 0.110 0.000 1.119 475 W HN 0.005 nan 8.180 nan 0.000 0.542 476 I N -0.098 120.707 120.570 0.391 0.000 2.394 476 I HA -0.226 3.943 4.170 -0.002 0.000 0.251 476 I C 2.265 178.509 176.117 0.212 0.000 1.136 476 I CA 1.769 63.221 61.300 0.253 0.000 1.425 476 I CB -0.523 37.582 38.000 0.175 0.000 1.079 476 I HN -0.011 nan 8.210 nan 0.000 0.425 477 T N -1.752 112.923 114.554 0.201 0.000 3.069 477 T HA 0.434 4.783 4.350 -0.002 0.000 0.252 477 T C 0.763 175.550 174.700 0.146 0.000 1.053 477 T CA -0.172 62.016 62.100 0.147 0.000 0.964 477 T CB -0.167 68.764 68.868 0.105 0.000 1.005 477 T HN 0.154 nan 8.240 nan 0.000 0.532 478 A N 1.810 124.744 122.820 0.191 0.000 2.561 478 A HA 0.428 4.746 4.320 -0.002 0.000 0.234 478 A C 0.398 178.093 177.584 0.186 0.000 1.055 478 A CA 0.062 52.175 52.037 0.127 0.000 0.756 478 A CB 0.202 19.236 19.000 0.058 0.000 0.986 478 A HN 0.588 nan 8.150 nan 0.000 0.505 479 K N 0.193 120.639 120.400 0.078 0.000 2.316 479 K HA 0.247 4.566 4.320 -0.002 0.000 0.234 479 K C 1.063 177.678 176.600 0.025 0.000 1.054 479 K CA -0.821 55.528 56.287 0.103 0.000 0.879 479 K CB 0.806 33.337 32.500 0.053 0.000 1.252 479 K HN 0.786 nan 8.250 nan 0.000 0.471 480 E N 1.889 122.118 120.200 0.049 0.000 2.086 480 E HA -0.272 4.077 4.350 -0.002 0.000 0.200 480 E C 0.898 177.468 176.600 -0.049 0.000 1.012 480 E CA 2.386 58.795 56.400 0.014 0.000 0.812 480 E CB -0.105 29.610 29.700 0.024 0.000 0.743 480 E HN 0.709 nan 8.360 nan 0.000 0.453 481 D N -0.141 120.225 120.400 -0.057 0.000 2.371 481 D HA -0.140 4.499 4.640 -0.002 0.000 0.221 481 D C 0.992 177.202 176.300 -0.149 0.000 0.986 481 D CA 0.641 54.589 54.000 -0.087 0.000 0.899 481 D CB -0.299 40.459 40.800 -0.069 0.000 0.902 481 D HN 0.218 nan 8.370 nan 0.000 0.530 482 D N 0.221 120.506 120.400 -0.191 0.000 2.301 482 D HA 0.054 4.693 4.640 -0.002 0.000 0.206 482 D C 2.302 178.341 176.300 -0.434 0.000 0.979 482 D CA 0.016 53.803 54.000 -0.354 0.000 0.874 482 D CB 0.345 40.932 40.800 -0.354 0.000 0.968 482 D HN 0.275 nan 8.370 nan 0.000 0.510 483 L N 1.118 122.208 121.223 -0.222 0.000 2.127 483 L HA -0.145 4.194 4.340 -0.002 0.000 0.211 483 L C 2.027 178.845 176.870 -0.086 0.000 1.089 483 L CA 0.866 55.650 54.840 -0.093 0.000 0.757 483 L CB -0.351 41.657 42.059 -0.085 0.000 0.899 483 L HN -0.004 nan 8.230 nan 0.000 0.434 484 N N -0.826 117.791 118.700 -0.137 0.000 2.409 484 N HA -0.071 4.668 4.740 -0.002 0.000 0.179 484 N C 1.927 177.347 175.510 -0.150 0.000 1.032 484 N CA 0.763 53.749 53.050 -0.107 0.000 0.898 484 N CB 0.239 38.675 38.487 -0.085 0.000 0.971 484 N HN 0.172 nan 8.380 nan 0.000 0.441 485 S N 0.368 115.903 115.700 -0.276 0.000 2.423 485 S HA 0.042 4.511 4.470 -0.002 0.000 0.231 485 S C 0.408 174.808 174.600 -0.332 0.000 1.014 485 S CA 0.363 58.366 58.200 -0.329 0.000 0.965 485 S CB -0.091 62.848 63.200 -0.434 0.000 0.785 485 S HN 0.138 nan 8.310 nan 0.000 0.495 486 F N 2.633 122.460 119.950 -0.205 0.000 2.496 486 F HA 0.340 4.866 4.527 -0.002 0.000 0.344 486 F C 0.943 176.703 175.800 -0.067 0.000 1.155 486 F CA -0.084 57.819 58.000 -0.163 0.000 1.302 486 F CB 0.274 39.086 39.000 -0.314 0.000 1.159 486 F HN 0.058 nan 8.300 nan 0.000 0.595 487 N N -0.115 118.735 118.700 0.250 0.000 2.935 487 N HA 0.268 5.007 4.740 -0.002 0.000 0.248 487 N C -0.001 175.672 175.510 0.272 0.000 1.276 487 N CA 0.053 53.202 53.050 0.164 0.000 0.906 487 N CB 1.732 40.267 38.487 0.080 0.000 1.564 487 N HN 0.539 nan 8.380 nan 0.000 0.500 488 A N 0.630 123.559 122.820 0.181 0.000 2.070 488 A HA -0.123 4.196 4.320 -0.002 0.000 0.220 488 A C 1.789 179.424 177.584 0.085 0.000 1.159 488 A CA 2.443 54.581 52.037 0.168 0.000 0.656 488 A CB -0.905 18.142 19.000 0.078 0.000 0.800 488 A HN 0.817 nan 8.150 nan 0.000 0.453 489 T N -2.153 112.445 114.554 0.074 0.000 2.962 489 T HA -0.134 4.215 4.350 -0.002 0.000 0.270 489 T C 1.134 175.849 174.700 0.025 0.000 1.088 489 T CA 1.227 63.347 62.100 0.033 0.000 1.127 489 T CB -0.470 68.413 68.868 0.024 0.000 0.883 489 T HN 0.412 nan 8.240 nan 0.000 0.493 490 D N 1.862 122.308 120.400 0.077 0.000 2.228 490 D HA -0.060 4.579 4.640 -0.002 0.000 0.203 490 D C 1.667 177.904 176.300 -0.105 0.000 0.988 490 D CA 0.925 54.951 54.000 0.043 0.000 0.864 490 D CB -0.180 40.746 40.800 0.209 0.000 0.928 490 D HN 0.482 nan 8.370 nan 0.000 0.469 491 L N -0.256 120.874 121.223 -0.155 0.000 2.640 491 L HA 0.179 4.518 4.340 -0.002 0.000 0.230 491 L C 2.089 178.900 176.870 -0.099 0.000 1.123 491 L CA -0.195 54.529 54.840 -0.193 0.000 0.900 491 L CB -0.024 41.880 42.059 -0.259 0.000 1.146 491 L HN -0.120 nan 8.230 nan 0.000 0.484 492 K N 1.218 121.581 120.400 -0.061 0.000 2.077 492 K HA -0.230 4.089 4.320 -0.002 0.000 0.213 492 K C 0.706 177.283 176.600 -0.039 0.000 1.051 492 K CA 2.098 58.362 56.287 -0.038 0.000 0.929 492 K CB 0.145 32.631 32.500 -0.024 0.000 0.715 492 K HN 0.269 nan 8.250 nan 0.000 0.451 493 D N 0.072 120.447 120.400 -0.042 0.000 2.424 493 D HA 0.122 4.761 4.640 -0.002 0.000 0.220 493 D C -0.445 175.827 176.300 -0.047 0.000 1.150 493 D CA 0.091 54.068 54.000 -0.038 0.000 0.831 493 D CB 0.317 41.099 40.800 -0.029 0.000 0.981 493 D HN 0.175 nan 8.370 nan 0.000 0.500 494 L N 1.393 122.583 121.223 -0.054 0.000 2.275 494 L HA 0.258 4.597 4.340 -0.002 0.000 0.288 494 L C 1.150 177.997 176.870 -0.038 0.000 1.046 494 L CA -0.645 54.166 54.840 -0.049 0.000 0.805 494 L CB 1.503 43.526 42.059 -0.061 0.000 1.193 494 L HN -0.119 nan 8.230 nan 0.000 0.426 495 S N 0.890 116.568 115.700 -0.038 0.000 2.617 495 S HA 0.056 4.525 4.470 -0.002 0.000 0.259 495 S C 1.315 175.937 174.600 0.037 0.000 1.301 495 S CA -0.069 58.128 58.200 -0.006 0.000 0.984 495 S CB 1.228 64.416 63.200 -0.020 0.000 0.954 495 S HN 0.749 nan 8.310 nan 0.000 0.572 496 S N 0.159 115.883 115.700 0.039 0.000 2.402 496 S HA -0.171 4.298 4.470 -0.002 0.000 0.229 496 S C 1.514 176.097 174.600 -0.028 0.000 1.021 496 S CA 1.326 59.506 58.200 -0.033 0.000 0.974 496 S CB -1.225 61.909 63.200 -0.110 0.000 0.800 496 S HN 0.864 nan 8.310 nan 0.000 0.484 497 H N 1.644 120.753 119.070 0.065 0.000 2.352 497 H HA 0.016 4.571 4.556 -0.002 0.000 0.299 497 H C 2.424 177.911 175.328 0.265 0.000 1.097 497 H CA 2.027 58.194 56.048 0.199 0.000 1.311 497 H CB -0.357 29.574 29.762 0.281 0.000 1.377 497 H HN 0.530 nan 8.280 nan 0.000 0.504 498 Q N -0.227 119.720 119.800 0.246 0.000 2.187 498 Q HA 0.010 4.349 4.340 -0.002 0.000 0.199 498 Q C 2.172 178.307 176.000 0.226 0.000 0.957 498 Q CA 0.432 56.386 55.803 0.252 0.000 0.857 498 Q CB 0.186 28.970 28.738 0.078 0.000 0.929 498 Q HN 0.434 nan 8.270 nan 0.000 0.453 499 L N 0.615 121.916 121.223 0.131 0.000 1.994 499 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 499 L C 2.219 179.138 176.870 0.081 0.000 1.071 499 L CA 1.261 56.165 54.840 0.107 0.000 0.745 499 L CB -0.520 41.538 42.059 -0.001 0.000 0.892 499 L HN 0.309 nan 8.230 nan 0.000 0.431 500 N N 0.253 118.974 118.700 0.036 0.000 2.036 500 N HA -0.287 4.452 4.740 -0.002 0.000 0.195 500 N C 1.759 177.298 175.510 0.048 0.000 1.037 500 N CA 1.910 54.965 53.050 0.009 0.000 0.855 500 N CB -0.039 38.472 38.487 0.040 0.000 1.033 500 N HN 0.226 nan 8.380 nan 0.000 0.423 501 E N -0.526 119.773 120.200 0.165 0.000 2.106 501 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 501 E C 1.819 178.494 176.600 0.125 0.000 0.984 501 E CA 0.910 57.390 56.400 0.133 0.000 0.806 501 E CB -0.698 29.139 29.700 0.229 0.000 0.750 501 E HN 0.487 nan 8.360 nan 0.000 0.458 502 F N 0.796 120.781 119.950 0.058 0.000 2.091 502 F HA -0.166 4.360 4.527 -0.002 0.000 0.299 502 F C 1.748 177.541 175.800 -0.012 0.000 1.103 502 F CA 1.685 59.709 58.000 0.040 0.000 1.228 502 F CB -0.481 38.544 39.000 0.042 0.000 0.984 502 F HN 0.085 nan 8.300 nan 0.000 0.477 503 L N 0.042 120.967 121.223 -0.496 0.000 2.093 503 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 503 L C 2.869 179.533 176.870 -0.343 0.000 1.085 503 L CA 1.058 55.545 54.840 -0.588 0.000 0.755 503 L CB -1.163 40.648 42.059 -0.412 0.000 0.904 503 L HN 0.308 nan 8.230 nan 0.000 0.435 504 A N -0.338 122.363 122.820 -0.199 0.000 1.883 504 A HA -0.277 4.042 4.320 -0.002 0.000 0.217 504 A C 2.214 179.719 177.584 -0.131 0.000 1.186 504 A CA 1.742 53.696 52.037 -0.138 0.000 0.624 504 A CB -0.507 18.447 19.000 -0.078 0.000 0.822 504 A HN 0.475 nan 8.150 nan 0.000 0.444 505 Q N -1.074 118.659 119.800 -0.111 0.000 2.084 505 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 505 Q C 2.180 178.122 176.000 -0.097 0.000 0.978 505 Q CA 1.890 57.653 55.803 -0.066 0.000 0.844 505 Q CB -0.370 28.375 28.738 0.010 0.000 0.898 505 Q HN 0.686 nan 8.270 nan 0.000 0.426 506 T N 1.376 115.802 114.554 -0.213 0.000 2.821 506 T HA -0.119 4.230 4.350 -0.002 0.000 0.267 506 T C 1.702 176.306 174.700 -0.159 0.000 1.046 506 T CA 0.789 62.767 62.100 -0.203 0.000 1.139 506 T CB -0.190 68.429 68.868 -0.416 0.000 0.871 506 T HN 0.113 nan 8.240 nan 0.000 0.454 507 L N 1.300 122.409 121.223 -0.191 0.000 2.131 507 L HA -0.025 4.313 4.340 -0.002 0.000 0.210 507 L C 2.350 179.144 176.870 -0.126 0.000 1.092 507 L CA 1.632 56.370 54.840 -0.170 0.000 0.759 507 L CB -0.681 41.257 42.059 -0.201 0.000 0.903 507 L HN 0.233 nan 8.230 nan 0.000 0.435 508 Q N -0.865 118.875 119.800 -0.101 0.000 2.297 508 Q HA -0.118 4.221 4.340 -0.002 0.000 0.208 508 Q C 0.979 176.946 176.000 -0.055 0.000 0.981 508 Q CA 0.867 56.627 55.803 -0.071 0.000 0.876 508 Q CB 0.091 28.800 28.738 -0.049 0.000 0.921 508 Q HN 0.387 nan 8.270 nan 0.000 0.446 509 R N -0.733 119.736 120.500 -0.052 0.000 2.577 509 R HA 0.323 4.662 4.340 -0.002 0.000 0.344 509 R C -0.309 175.964 176.300 -0.045 0.000 1.037 509 R CA -0.056 56.025 56.100 -0.032 0.000 1.102 509 R CB 0.555 30.855 30.300 0.000 0.000 1.313 509 R HN 0.014 nan 8.270 nan 0.000 0.561 510 A N 3.174 125.950 122.820 -0.074 0.000 2.445 510 A HA 0.361 4.680 4.320 -0.002 0.000 0.242 510 A C -1.759 175.774 177.584 -0.085 0.000 1.075 510 A CA -0.741 51.240 52.037 -0.092 0.000 0.777 510 A CB -0.235 18.689 19.000 -0.126 0.000 1.013 510 A HN 0.002 nan 8.150 nan 0.000 0.493 511 P HA 0.338 nan 4.420 nan 0.000 0.278 511 P C -0.661 176.585 177.300 -0.090 0.000 1.238 511 P CA -0.243 62.791 63.100 -0.111 0.000 0.794 511 P CB 0.680 32.305 31.700 -0.126 0.000 0.955 512 L N 3.408 124.578 121.223 -0.089 0.000 2.421 512 L HA 0.348 4.687 4.340 -0.002 0.000 0.263 512 L C -1.977 174.806 176.870 -0.145 0.000 1.122 512 L CA -1.960 52.838 54.840 -0.070 0.000 0.804 512 L CB 0.390 42.454 42.059 0.008 0.000 1.150 512 L HN 0.193 nan 8.230 nan 0.000 0.457 513 P HA -0.067 nan 4.420 nan 0.000 0.265 513 P C 0.591 177.763 177.300 -0.214 0.000 1.187 513 P CA -0.132 62.774 63.100 -0.323 0.000 0.766 513 P CB 0.562 31.846 31.700 -0.693 0.000 0.820 514 L N 4.491 125.607 121.223 -0.179 0.000 2.012 514 L HA -0.119 4.220 4.340 -0.002 0.000 0.210 514 L C 2.264 179.007 176.870 -0.211 0.000 1.073 514 L CA 2.656 57.374 54.840 -0.204 0.000 0.748 514 L CB -1.624 40.336 42.059 -0.165 0.000 0.891 514 L HN 0.549 nan 8.230 nan 0.000 0.431 515 G N -2.197 106.544 108.800 -0.098 0.000 2.485 515 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.221 515 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.221 515 G C 1.286 176.270 174.900 0.140 0.000 1.115 515 G CA 1.167 46.268 45.100 0.002 0.000 0.751 515 G HN 0.549 nan 8.290 nan 0.000 0.567 516 H N 0.107 119.159 119.070 -0.030 0.000 2.343 516 H HA 0.117 4.672 4.556 -0.002 0.000 0.303 516 H C 2.660 178.007 175.328 0.031 0.000 1.068 516 H CA 0.334 56.449 56.048 0.112 0.000 1.359 516 H CB -0.188 29.686 29.762 0.187 0.000 1.402 516 H HN 0.196 nan 8.280 nan 0.000 0.515 517 I N 1.047 121.618 120.570 0.002 0.000 2.315 517 I HA -0.195 3.974 4.170 -0.002 0.000 0.248 517 I C 1.966 177.908 176.117 -0.291 0.000 1.117 517 I CA 1.068 62.288 61.300 -0.133 0.000 1.404 517 I CB -0.720 37.170 38.000 -0.184 0.000 1.071 517 I HN 0.224 nan 8.210 nan 0.000 0.419 518 K N 0.384 120.436 120.400 -0.580 0.000 2.044 518 K HA -0.248 4.071 4.320 -0.002 0.000 0.210 518 K C 2.224 178.717 176.600 -0.179 0.000 1.049 518 K CA 1.559 57.476 56.287 -0.617 0.000 0.927 518 K CB -0.237 31.943 32.500 -0.533 0.000 0.713 518 K HN 0.022 nan 8.250 nan 0.000 0.443 519 R N 1.371 121.830 120.500 -0.069 0.000 2.096 519 R HA -0.049 4.290 4.340 -0.002 0.000 0.235 519 R C 2.060 178.357 176.300 -0.004 0.000 1.127 519 R CA 1.468 57.585 56.100 0.028 0.000 0.968 519 R CB -0.374 29.996 30.300 0.116 0.000 0.861 519 R HN 0.229 nan 8.270 nan 0.000 0.440 520 M N -0.218 119.315 119.600 -0.112 0.000 2.117 520 M HA -0.195 4.284 4.480 -0.002 0.000 0.262 520 M C 1.983 178.063 176.300 -0.367 0.000 1.065 520 M CA 2.030 57.039 55.300 -0.484 0.000 1.114 520 M CB -0.104 32.085 32.600 -0.685 0.000 1.361 520 M HN 0.192 nan 8.290 nan 0.000 0.408 521 Q N 0.828 120.619 119.800 -0.015 0.000 2.124 521 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 521 Q C 1.472 177.458 176.000 -0.023 0.000 0.977 521 Q CA 2.095 57.955 55.803 0.094 0.000 0.850 521 Q CB -0.313 28.777 28.738 0.587 0.000 0.901 521 Q HN 0.611 nan 8.270 nan 0.000 0.429 522 E N -0.728 119.458 120.200 -0.024 0.000 2.077 522 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 522 E C 1.883 178.432 176.600 -0.084 0.000 0.989 522 E CA 1.727 58.112 56.400 -0.025 0.000 0.800 522 E CB 0.044 29.739 29.700 -0.008 0.000 0.746 522 E HN 0.466 nan 8.360 nan 0.000 0.452 523 V N -1.909 117.889 119.914 -0.194 0.000 2.725 523 V HA -0.062 4.057 4.120 -0.002 0.000 0.247 523 V C 1.494 177.517 176.094 -0.118 0.000 1.058 523 V CA 0.974 63.161 62.300 -0.189 0.000 1.080 523 V CB -0.435 31.229 31.823 -0.264 0.000 0.713 523 V HN 0.139 nan 8.190 nan 0.000 0.465 524 Y N 0.167 120.272 120.300 -0.325 0.000 2.498 524 Y HA 0.405 4.954 4.550 -0.002 0.000 0.259 524 Y C 1.327 176.867 175.900 -0.601 0.000 1.086 524 Y CA -0.643 57.099 58.100 -0.597 0.000 1.287 524 Y CB -0.603 37.111 38.460 -1.243 0.000 1.146 524 Y HN 0.476 nan 8.280 nan 0.000 0.523 525 N N 0.177 118.694 118.700 -0.305 0.000 2.727 525 N HA -0.227 4.512 4.740 -0.002 0.000 0.251 525 N C 0.011 175.389 175.510 -0.220 0.000 1.040 525 N CA 0.208 53.150 53.050 -0.179 0.000 0.712 525 N CB -1.726 36.717 38.487 -0.073 0.000 0.912 525 N HN 0.117 nan 8.380 nan 0.000 0.545 526 F N 0.045 119.738 119.950 -0.429 0.000 2.451 526 F HA 0.070 4.596 4.527 -0.002 0.000 0.299 526 F C 2.071 177.608 175.800 -0.438 0.000 1.101 526 F CA 0.446 58.014 58.000 -0.720 0.000 1.436 526 F CB -0.262 37.720 39.000 -1.697 0.000 1.074 526 F HN 0.257 nan 8.300 nan 0.000 0.553 527 N N 0.483 119.232 118.700 0.081 0.000 2.205 527 N HA -0.142 4.597 4.740 -0.002 0.000 0.186 527 N C 1.997 177.582 175.510 0.125 0.000 1.015 527 N CA 1.266 54.474 53.050 0.263 0.000 0.862 527 N CB -0.460 38.177 38.487 0.251 0.000 0.986 527 N HN 0.253 nan 8.380 nan 0.000 0.429 528 A N 0.407 123.266 122.820 0.065 0.000 2.209 528 A HA 0.093 4.412 4.320 -0.002 0.000 0.212 528 A C 0.972 178.577 177.584 0.036 0.000 1.158 528 A CA 0.074 52.137 52.037 0.042 0.000 0.742 528 A CB -0.169 18.846 19.000 0.024 0.000 0.790 528 A HN 0.142 nan 8.150 nan 0.000 0.472 529 I N 0.697 121.292 120.570 0.041 0.000 2.395 529 I HA 0.109 4.278 4.170 -0.002 0.000 0.289 529 I C 0.195 176.323 176.117 0.018 0.000 1.023 529 I CA -0.394 60.921 61.300 0.024 0.000 1.350 529 I CB 1.084 39.094 38.000 0.017 0.000 1.409 529 I HN 0.117 nan 8.210 nan 0.000 0.507 530 N N 3.383 122.087 118.700 0.007 0.000 2.325 530 N HA -0.033 4.706 4.740 -0.002 0.000 0.182 530 N C 0.586 176.090 175.510 -0.010 0.000 1.088 530 N CA 0.164 53.216 53.050 0.002 0.000 0.879 530 N CB -0.074 38.417 38.487 0.006 0.000 0.983 530 N HN 0.508 nan 8.380 nan 0.000 0.471 531 N N 1.775 120.465 118.700 -0.016 0.000 2.332 531 N HA -0.088 4.650 4.740 -0.002 0.000 0.274 531 N C 1.081 176.556 175.510 -0.058 0.000 1.351 531 N CA 0.241 53.277 53.050 -0.024 0.000 0.875 531 N CB 0.602 39.066 38.487 -0.038 0.000 1.140 531 N HN 0.191 nan 8.380 nan 0.000 0.489 532 S N 3.429 119.092 115.700 -0.063 0.000 2.399 532 S HA -0.111 4.358 4.470 -0.002 0.000 0.231 532 S C 1.282 175.645 174.600 -0.395 0.000 1.022 532 S CA 0.636 58.699 58.200 -0.230 0.000 0.983 532 S CB 0.009 63.135 63.200 -0.124 0.000 0.803 532 S HN 0.586 nan 8.310 nan 0.000 0.480 533 E N 1.469 121.602 120.200 -0.111 0.000 2.072 533 E HA 0.011 4.360 4.350 -0.002 0.000 0.191 533 E C 2.133 178.733 176.600 0.000 0.000 0.985 533 E CA 1.060 57.469 56.400 0.016 0.000 0.801 533 E CB -0.397 29.373 29.700 0.116 0.000 0.750 533 E HN 0.604 nan 8.360 nan 0.000 0.452 534 I N 0.552 121.086 120.570 -0.060 0.000 2.202 534 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 534 I C 2.829 178.898 176.117 -0.080 0.000 1.091 534 I CA 0.905 62.140 61.300 -0.109 0.000 1.368 534 I CB -0.209 37.698 38.000 -0.155 0.000 1.058 534 I HN 0.013 nan 8.210 nan 0.000 0.410 535 R N 0.593 121.060 120.500 -0.053 0.000 2.073 535 R HA -0.239 4.100 4.340 -0.002 0.000 0.234 535 R C 2.452 178.756 176.300 0.006 0.000 1.134 535 R CA 1.788 57.909 56.100 0.034 0.000 0.952 535 R CB -0.443 29.851 30.300 -0.010 0.000 0.850 535 R HN 0.213 nan 8.270 nan 0.000 0.433 536 F N 1.516 121.286 119.950 -0.300 0.000 2.043 536 F HA -0.274 4.252 4.527 -0.002 0.000 0.297 536 F C 2.098 177.802 175.800 -0.160 0.000 1.118 536 F CA 1.971 59.778 58.000 -0.322 0.000 1.202 536 F CB -0.319 38.338 39.000 -0.573 0.000 0.965 536 F HN -0.058 nan 8.300 nan 0.000 0.482 537 R N -0.609 119.658 120.500 -0.387 0.000 2.115 537 R HA -0.189 4.150 4.340 -0.002 0.000 0.226 537 R C 2.407 178.552 176.300 -0.258 0.000 1.100 537 R CA 1.412 57.233 56.100 -0.466 0.000 0.980 537 R CB -0.986 29.160 30.300 -0.257 0.000 0.875 537 R HN 0.687 nan 8.270 nan 0.000 0.445 538 W N 1.452 122.556 121.300 -0.328 0.000 2.381 538 W HA -0.159 4.499 4.660 -0.002 0.000 0.301 538 W C 1.136 177.555 176.519 -0.167 0.000 1.205 538 W CA 1.029 58.233 57.345 -0.235 0.000 1.285 538 W CB -0.097 29.249 29.460 -0.191 0.000 1.133 538 W HN 0.052 nan 8.180 nan 0.000 0.521 539 L N 0.754 121.748 121.223 -0.381 0.000 2.109 539 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 539 L C 2.886 179.517 176.870 -0.399 0.000 1.086 539 L CA 1.047 55.599 54.840 -0.480 0.000 0.760 539 L CB -0.906 40.976 42.059 -0.294 0.000 0.910 539 L HN -0.086 nan 8.230 nan 0.000 0.437 540 R N 0.033 120.294 120.500 -0.398 0.000 2.094 540 R HA -0.226 4.113 4.340 -0.002 0.000 0.239 540 R C 2.255 178.364 176.300 -0.317 0.000 1.137 540 R CA 1.602 57.482 56.100 -0.366 0.000 0.943 540 R CB -0.775 29.232 30.300 -0.489 0.000 0.850 540 R HN 0.197 nan 8.270 nan 0.000 0.433 541 L N 0.845 121.874 121.223 -0.323 0.000 2.042 541 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 541 L C 2.243 178.940 176.870 -0.288 0.000 1.076 541 L CA 1.649 56.329 54.840 -0.266 0.000 0.749 541 L CB -0.593 41.352 42.059 -0.192 0.000 0.893 541 L HN 0.205 nan 8.230 nan 0.000 0.432 542 C N -0.586 118.470 119.300 -0.408 0.000 2.432 542 C HA -0.131 4.328 4.460 -0.002 0.000 0.277 542 C C 2.706 177.565 174.990 -0.218 0.000 1.249 542 C CA 0.591 59.419 59.018 -0.315 0.000 1.725 542 C CB -0.856 26.587 27.740 -0.495 0.000 2.028 542 C HN 0.554 nan 8.230 nan 0.000 0.477 543 I N 0.608 121.025 120.570 -0.256 0.000 2.233 543 I HA -0.162 4.007 4.170 -0.002 0.000 0.243 543 I C 2.565 178.449 176.117 -0.387 0.000 1.093 543 I CA 1.591 62.748 61.300 -0.239 0.000 1.380 543 I CB -1.624 36.304 38.000 -0.119 0.000 1.067 543 I HN 0.496 nan 8.210 nan 0.000 0.413 544 Q N 0.282 119.910 119.800 -0.286 0.000 2.234 544 Q HA -0.126 4.213 4.340 -0.002 0.000 0.206 544 Q C 1.693 177.515 176.000 -0.296 0.000 0.980 544 Q CA 1.387 57.029 55.803 -0.268 0.000 0.869 544 Q CB -0.092 28.527 28.738 -0.200 0.000 0.912 544 Q HN 0.376 nan 8.270 nan 0.000 0.436 545 S N 0.511 116.040 115.700 -0.285 0.000 2.710 545 S HA 0.059 4.527 4.470 -0.002 0.000 0.224 545 S C -0.188 174.232 174.600 -0.301 0.000 0.948 545 S CA -0.086 57.965 58.200 -0.249 0.000 0.949 545 S CB 0.316 63.405 63.200 -0.185 0.000 0.778 545 S HN 0.208 nan 8.310 nan 0.000 0.498 546 K N -0.153 119.907 120.400 -0.567 0.000 3.192 546 K HA -0.152 4.167 4.320 -0.002 0.000 0.278 546 K C -0.849 175.671 176.600 -0.133 0.000 1.164 546 K CA 0.525 56.352 56.287 -0.767 0.000 0.816 546 K CB -2.027 30.266 32.500 -0.346 0.000 1.256 546 K HN 0.583 nan 8.250 nan 0.000 0.497 547 W N 2.951 124.098 121.300 -0.255 0.000 2.357 547 W HA 0.229 4.888 4.660 -0.002 0.000 0.317 547 W C 1.072 177.655 176.519 0.107 0.000 1.101 547 W CA -1.085 56.227 57.345 -0.056 0.000 1.380 547 W CB 0.046 29.425 29.460 -0.135 0.000 1.266 547 W HN 0.149 nan 8.180 nan 0.000 0.419 548 E N 1.983 122.442 120.200 0.431 0.000 2.153 548 E HA -0.214 4.134 4.350 -0.002 0.000 0.194 548 E C 1.064 177.624 176.600 -0.067 0.000 0.988 548 E CA 1.323 57.854 56.400 0.218 0.000 0.811 548 E CB 0.277 30.072 29.700 0.159 0.000 0.746 548 E HN 0.446 nan 8.360 nan 0.000 0.466 549 D N 0.647 120.846 120.400 -0.336 0.000 2.310 549 D HA -0.080 4.559 4.640 -0.002 0.000 0.212 549 D C 1.680 177.625 176.300 -0.591 0.000 0.965 549 D CA 0.732 54.430 54.000 -0.504 0.000 0.879 549 D CB 0.100 40.533 40.800 -0.612 0.000 0.921 549 D HN 0.152 nan 8.370 nan 0.000 0.510 550 A N 0.625 123.059 122.820 -0.643 0.000 2.072 550 A HA 0.005 4.324 4.320 -0.002 0.000 0.216 550 A C 2.238 179.669 177.584 -0.255 0.000 1.156 550 A CA 0.028 51.775 52.037 -0.482 0.000 0.701 550 A CB -0.338 18.394 19.000 -0.446 0.000 0.816 550 A HN 0.103 nan 8.150 nan 0.000 0.458 551 I N 0.892 121.369 120.570 -0.155 0.000 2.087 551 I HA -0.234 3.935 4.170 -0.002 0.000 0.240 551 I C -0.220 175.821 176.117 -0.126 0.000 1.054 551 I CA 2.061 63.301 61.300 -0.099 0.000 1.311 551 I CB -1.124 36.829 38.000 -0.077 0.000 1.024 551 I HN 0.269 nan 8.210 nan 0.000 0.402 552 P HA -0.136 nan 4.420 nan 0.000 0.219 552 P C 1.952 179.179 177.300 -0.121 0.000 1.150 552 P CA 1.549 64.583 63.100 -0.111 0.000 0.814 552 P CB -0.054 31.589 31.700 -0.095 0.000 0.787 553 L N -0.367 120.768 121.223 -0.147 0.000 2.046 553 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 553 L C 2.791 179.577 176.870 -0.140 0.000 1.077 553 L CA 1.745 56.504 54.840 -0.135 0.000 0.747 553 L CB -1.292 40.671 42.059 -0.159 0.000 0.896 553 L HN -0.049 nan 8.230 nan 0.000 0.432 554 A N -0.121 122.599 122.820 -0.167 0.000 1.968 554 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 554 A C 2.251 179.703 177.584 -0.221 0.000 1.169 554 A CA 1.103 53.034 52.037 -0.178 0.000 0.638 554 A CB -0.514 18.381 19.000 -0.175 0.000 0.812 554 A HN 0.335 nan 8.150 nan 0.000 0.446 555 L N -0.753 120.341 121.223 -0.214 0.000 2.109 555 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 555 L C 2.548 179.284 176.870 -0.223 0.000 1.086 555 L CA 1.776 56.460 54.840 -0.260 0.000 0.760 555 L CB -0.320 41.638 42.059 -0.169 0.000 0.910 555 L HN 0.461 nan 8.230 nan 0.000 0.437 556 K N 0.448 120.759 120.400 -0.148 0.000 1.985 556 K HA -0.250 4.069 4.320 -0.002 0.000 0.210 556 K C 2.251 178.788 176.600 -0.104 0.000 1.047 556 K CA 1.779 58.004 56.287 -0.103 0.000 0.932 556 K CB -0.186 32.272 32.500 -0.070 0.000 0.716 556 K HN 0.072 nan 8.250 nan 0.000 0.439 557 M N 0.217 119.754 119.600 -0.105 0.000 2.080 557 M HA -0.177 4.302 4.480 -0.002 0.000 0.260 557 M C 1.986 178.232 176.300 -0.090 0.000 1.068 557 M CA 2.058 57.309 55.300 -0.081 0.000 1.109 557 M CB -0.178 32.377 32.600 -0.076 0.000 1.342 557 M HN 0.331 nan 8.290 nan 0.000 0.405 558 A N -0.689 122.017 122.820 -0.190 0.000 2.070 558 A HA -0.144 4.175 4.320 -0.002 0.000 0.220 558 A C 2.002 179.502 177.584 -0.139 0.000 1.159 558 A CA 2.062 53.946 52.037 -0.254 0.000 0.656 558 A CB -0.937 17.618 19.000 -0.742 0.000 0.800 558 A HN 0.725 nan 8.150 nan 0.000 0.453 559 T N -4.330 110.127 114.554 -0.163 0.000 2.978 559 T HA 0.179 4.528 4.350 -0.002 0.000 0.248 559 T C 1.354 176.035 174.700 -0.032 0.000 1.018 559 T CA 0.615 62.629 62.100 -0.143 0.000 1.026 559 T CB -0.019 68.549 68.868 -0.499 0.000 1.032 559 T HN 0.475 nan 8.240 nan 0.000 0.485 560 E N 1.187 121.376 120.200 -0.018 0.000 2.435 560 E HA 0.063 4.412 4.350 -0.002 0.000 0.195 560 E C 0.458 177.085 176.600 0.046 0.000 1.029 560 E CA 0.357 56.775 56.400 0.030 0.000 0.865 560 E CB 0.170 29.879 29.700 0.016 0.000 0.833 560 E HN 0.725 nan 8.360 nan 0.000 0.510 561 Q N -1.887 117.940 119.800 0.046 0.000 2.495 561 Q HA 0.529 4.868 4.340 -0.002 0.000 0.287 561 Q C 0.047 176.087 176.000 0.066 0.000 1.078 561 Q CA -0.869 54.973 55.803 0.067 0.000 0.793 561 Q CB 1.362 30.154 28.738 0.089 0.000 1.459 561 Q HN -0.055 nan 8.270 nan 0.000 0.422 562 G N 0.285 109.113 108.800 0.046 0.000 4.110 562 G HA2 0.123 4.082 3.960 -0.002 0.000 0.292 562 G HA3 0.123 4.082 3.960 -0.002 0.000 0.292 562 G C -0.556 174.274 174.900 -0.116 0.000 1.020 562 G CA -0.601 44.506 45.100 0.011 0.000 0.808 562 G HN 0.474 nan 8.290 nan 0.000 0.474 563 R N 0.918 121.333 120.500 -0.142 0.000 2.480 563 R HA 0.146 4.485 4.340 -0.002 0.000 0.303 563 R C 1.506 177.575 176.300 -0.386 0.000 0.985 563 R CA -0.162 55.735 56.100 -0.339 0.000 1.051 563 R CB 0.230 30.293 30.300 -0.394 0.000 0.935 563 R HN 0.205 nan 8.270 nan 0.000 0.410 564 M N 3.702 123.016 119.600 -0.477 0.000 2.213 564 M HA -0.216 4.263 4.480 -0.002 0.000 0.263 564 M C 2.052 178.168 176.300 -0.306 0.000 1.062 564 M CA 1.653 56.739 55.300 -0.357 0.000 1.105 564 M CB -0.283 32.053 32.600 -0.442 0.000 1.385 564 M HN 0.621 nan 8.290 nan 0.000 0.417 565 K N 0.596 120.724 120.400 -0.454 0.000 2.113 565 K HA -0.197 4.122 4.320 -0.002 0.000 0.208 565 K C 1.355 177.619 176.600 -0.559 0.000 1.047 565 K CA 1.692 57.680 56.287 -0.498 0.000 0.928 565 K CB 0.049 32.120 32.500 -0.714 0.000 0.716 565 K HN 0.192 nan 8.250 nan 0.000 0.446 566 F N -0.240 119.376 119.950 -0.557 0.000 2.343 566 F HA 0.110 4.636 4.527 -0.002 0.000 0.286 566 F C 2.499 178.218 175.800 -0.135 0.000 1.057 566 F CA 0.534 58.145 58.000 -0.647 0.000 1.365 566 F CB -0.976 37.732 39.000 -0.487 0.000 1.114 566 F HN -0.098 nan 8.300 nan 0.000 0.545 567 T N 0.616 115.215 114.554 0.075 0.000 2.746 567 T HA -0.125 4.223 4.350 -0.002 0.000 0.267 567 T C 2.184 177.014 174.700 0.216 0.000 1.039 567 T CA 1.371 63.552 62.100 0.134 0.000 1.142 567 T CB -0.116 68.832 68.868 0.134 0.000 0.866 567 T HN 0.103 nan 8.240 nan 0.000 0.444 568 R N 0.620 121.193 120.500 0.122 0.000 2.061 568 R HA -0.046 4.293 4.340 -0.002 0.000 0.230 568 R C -0.483 175.907 176.300 0.151 0.000 1.140 568 R CA 1.516 57.689 56.100 0.121 0.000 0.940 568 R CB -1.307 29.006 30.300 0.022 0.000 0.839 568 R HN 0.330 nan 8.270 nan 0.000 0.429 569 P HA -0.108 nan 4.420 nan 0.000 0.218 569 P C 1.105 178.490 177.300 0.141 0.000 1.149 569 P CA 1.117 64.315 63.100 0.164 0.000 0.817 569 P CB 0.021 31.887 31.700 0.277 0.000 0.785 570 L N -2.535 118.790 121.223 0.170 0.000 2.017 570 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 570 L C 2.291 179.134 176.870 -0.046 0.000 1.073 570 L CA 1.434 56.286 54.840 0.020 0.000 0.745 570 L CB -0.874 41.167 42.059 -0.029 0.000 0.894 570 L HN -0.083 nan 8.230 nan 0.000 0.432 571 F N 0.510 120.467 119.950 0.012 0.000 2.126 571 F HA -0.240 4.286 4.527 -0.002 0.000 0.299 571 F C 2.573 178.355 175.800 -0.030 0.000 1.096 571 F CA 1.530 59.516 58.000 -0.024 0.000 1.255 571 F CB -0.344 38.624 39.000 -0.053 0.000 0.997 571 F HN -0.069 nan 8.300 nan 0.000 0.479 572 K N -0.186 120.311 120.400 0.161 0.000 2.057 572 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 572 K C 1.711 178.352 176.600 0.067 0.000 1.050 572 K CA 1.533 57.871 56.287 0.085 0.000 0.935 572 K CB -0.273 32.252 32.500 0.043 0.000 0.715 572 K HN 0.117 nan 8.250 nan 0.000 0.439 573 D N 1.089 121.514 120.400 0.042 0.000 2.117 573 D HA -0.141 4.497 4.640 -0.002 0.000 0.197 573 D C 1.870 178.218 176.300 0.080 0.000 0.987 573 D CA 0.948 54.960 54.000 0.021 0.000 0.829 573 D CB -0.162 40.614 40.800 -0.039 0.000 0.961 573 D HN 0.097 nan 8.370 nan 0.000 0.460 574 L N 0.348 121.613 121.223 0.071 0.000 2.083 574 L HA -0.138 4.201 4.340 -0.002 0.000 0.209 574 L C 2.370 179.314 176.870 0.123 0.000 1.083 574 L CA 1.126 56.020 54.840 0.090 0.000 0.752 574 L CB -0.282 41.780 42.059 0.006 0.000 0.899 574 L HN -0.002 nan 8.230 nan 0.000 0.433 575 A N -0.466 122.426 122.820 0.120 0.000 1.970 575 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 575 A C 2.387 180.132 177.584 0.269 0.000 1.170 575 A CA 1.244 53.375 52.037 0.156 0.000 0.645 575 A CB -0.440 18.620 19.000 0.101 0.000 0.816 575 A HN 0.363 nan 8.150 nan 0.000 0.447 576 A N -1.518 121.410 122.820 0.180 0.000 2.119 576 A HA 0.276 4.595 4.320 -0.002 0.000 0.216 576 A C 0.617 178.328 177.584 0.211 0.000 1.152 576 A CA 0.110 52.237 52.037 0.151 0.000 0.708 576 A CB -0.295 18.752 19.000 0.079 0.000 0.805 576 A HN 0.440 nan 8.150 nan 0.000 0.460 577 F N 2.494 122.469 119.950 0.042 0.000 2.421 577 F HA 0.293 4.819 4.527 -0.002 0.000 0.358 577 F C 0.973 176.804 175.800 0.052 0.000 1.115 577 F CA -1.922 56.092 58.000 0.024 0.000 1.160 577 F CB 0.632 39.633 39.000 0.001 0.000 1.123 577 F HN 0.335 nan 8.300 nan 0.000 0.508 578 D N 4.379 124.905 120.400 0.210 0.000 2.149 578 D HA -0.236 4.403 4.640 -0.002 0.000 0.198 578 D C 1.318 177.503 176.300 -0.191 0.000 0.990 578 D CA 1.457 55.459 54.000 0.003 0.000 0.839 578 D CB -0.166 40.651 40.800 0.029 0.000 0.948 578 D HN 0.450 nan 8.370 nan 0.000 0.460 579 K N 0.204 120.261 120.400 -0.572 0.000 2.147 579 K HA -0.026 4.293 4.320 -0.002 0.000 0.205 579 K C 2.132 178.450 176.600 -0.470 0.000 1.049 579 K CA 1.368 57.292 56.287 -0.605 0.000 0.936 579 K CB -0.179 31.811 32.500 -0.850 0.000 0.722 579 K HN 0.433 nan 8.250 nan 0.000 0.446 580 S N -0.501 114.890 115.700 -0.514 0.000 2.540 580 S HA -0.005 4.464 4.470 -0.002 0.000 0.218 580 S C 1.681 176.243 174.600 -0.063 0.000 0.977 580 S CA -0.274 57.790 58.200 -0.226 0.000 0.918 580 S CB -0.244 62.856 63.200 -0.166 0.000 0.806 580 S HN 0.286 nan 8.310 nan 0.000 0.496 581 H N 2.459 121.470 119.070 -0.099 0.000 2.319 581 H HA -0.142 4.413 4.556 -0.002 0.000 0.297 581 H C 0.907 176.238 175.328 0.005 0.000 1.097 581 H CA 2.293 58.330 56.048 -0.018 0.000 1.285 581 H CB -0.250 29.506 29.762 -0.011 0.000 1.368 581 H HN 0.362 nan 8.280 nan 0.000 0.495 582 D N 0.254 120.682 120.400 0.046 0.000 2.103 582 D HA -0.125 4.514 4.640 -0.002 0.000 0.199 582 D C 2.324 178.610 176.300 -0.023 0.000 0.978 582 D CA 0.668 54.682 54.000 0.024 0.000 0.829 582 D CB -0.417 40.423 40.800 0.066 0.000 0.981 582 D HN 0.488 nan 8.370 nan 0.000 0.464 583 Q N 0.252 120.042 119.800 -0.017 0.000 2.170 583 Q HA -0.122 4.217 4.340 -0.002 0.000 0.203 583 Q C 1.934 177.951 176.000 0.027 0.000 0.976 583 Q CA 1.309 57.112 55.803 -0.001 0.000 0.858 583 Q CB 0.044 28.769 28.738 -0.022 0.000 0.907 583 Q HN 0.196 nan 8.270 nan 0.000 0.433 584 A N -0.344 122.479 122.820 0.005 0.000 1.855 584 A HA -0.135 4.184 4.320 -0.002 0.000 0.215 584 A C 2.175 179.854 177.584 0.160 0.000 1.191 584 A CA 1.473 53.574 52.037 0.106 0.000 0.613 584 A CB -0.787 18.254 19.000 0.068 0.000 0.829 584 A HN 0.281 nan 8.150 nan 0.000 0.442 585 V N 0.119 120.023 119.914 -0.016 0.000 2.261 585 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 585 V C 2.678 178.838 176.094 0.110 0.000 1.047 585 V CA 2.339 64.648 62.300 0.015 0.000 1.015 585 V CB -0.802 30.960 31.823 -0.102 0.000 0.642 585 V HN 0.670 nan 8.190 nan 0.000 0.446 586 R N -0.351 120.190 120.500 0.068 0.000 2.117 586 R HA -0.196 4.143 4.340 -0.002 0.000 0.243 586 R C 2.291 178.658 176.300 0.112 0.000 1.143 586 R CA 2.199 58.341 56.100 0.070 0.000 0.968 586 R CB -0.453 29.875 30.300 0.046 0.000 0.863 586 R HN 0.538 nan 8.270 nan 0.000 0.444 587 T N -0.021 114.636 114.554 0.173 0.000 2.777 587 T HA -0.178 4.171 4.350 -0.002 0.000 0.266 587 T C 1.263 176.153 174.700 0.316 0.000 1.040 587 T CA 1.411 63.665 62.100 0.257 0.000 1.141 587 T CB -0.421 68.591 68.868 0.240 0.000 0.868 587 T HN 0.398 nan 8.240 nan 0.000 0.444 588 Y N 2.212 122.597 120.300 0.142 0.000 2.145 588 Y HA -0.176 4.373 4.550 -0.002 0.000 0.286 588 Y C 2.526 178.421 175.900 -0.008 0.000 1.145 588 Y CA 1.364 59.420 58.100 -0.074 0.000 1.148 588 Y CB -0.457 37.798 38.460 -0.341 0.000 0.981 588 Y HN 0.069 nan 8.280 nan 0.000 0.507 589 Q N 0.430 120.104 119.800 -0.211 0.000 2.124 589 Q HA -0.196 4.143 4.340 -0.002 0.000 0.202 589 Q C 2.056 177.930 176.000 -0.209 0.000 0.977 589 Q CA 1.996 57.628 55.803 -0.284 0.000 0.850 589 Q CB -0.270 28.424 28.738 -0.073 0.000 0.901 589 Q HN 0.703 nan 8.270 nan 0.000 0.429 590 E N -0.799 119.353 120.200 -0.080 0.000 2.216 590 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 590 E C 1.431 177.949 176.600 -0.137 0.000 0.988 590 E CA 0.532 56.887 56.400 -0.074 0.000 0.834 590 E CB 0.051 29.742 29.700 -0.015 0.000 0.772 590 E HN 0.452 nan 8.360 nan 0.000 0.479 591 H N 0.200 119.208 119.070 -0.103 0.000 2.562 591 H HA 0.042 4.596 4.556 -0.002 0.000 0.267 591 H C 1.644 176.893 175.328 -0.130 0.000 0.959 591 H CA 0.822 56.833 56.048 -0.062 0.000 1.204 591 H CB 0.289 30.077 29.762 0.044 0.000 1.430 591 H HN 0.055 nan 8.280 nan 0.000 0.545 592 K N 0.082 120.354 120.400 -0.214 0.000 2.283 592 K HA 0.044 4.363 4.320 -0.002 0.000 0.202 592 K C 1.907 178.433 176.600 -0.124 0.000 1.048 592 K CA 1.194 57.313 56.287 -0.281 0.000 0.948 592 K CB 0.127 32.212 32.500 -0.692 0.000 0.742 592 K HN 0.169 nan 8.250 nan 0.000 0.458 593 A N 1.595 124.353 122.820 -0.104 0.000 1.975 593 A HA -0.027 4.292 4.320 -0.002 0.000 0.215 593 A C 1.955 179.524 177.584 -0.025 0.000 1.170 593 A CA 0.956 52.955 52.037 -0.062 0.000 0.656 593 A CB -0.255 18.704 19.000 -0.069 0.000 0.821 593 A HN 0.471 nan 8.150 nan 0.000 0.449 594 S N -1.057 114.635 115.700 -0.013 0.000 2.634 594 S HA 0.425 4.894 4.470 -0.002 0.000 0.221 594 S C 0.500 175.144 174.600 0.074 0.000 0.952 594 S CA -0.309 57.908 58.200 0.028 0.000 0.930 594 S CB -0.439 62.772 63.200 0.018 0.000 0.780 594 S HN 0.429 nan 8.310 nan 0.000 0.498 595 M N 1.954 121.596 119.600 0.069 0.000 2.368 595 M HA 0.304 4.783 4.480 -0.002 0.000 0.311 595 M C 0.557 176.917 176.300 0.099 0.000 1.168 595 M CA -0.682 54.685 55.300 0.111 0.000 1.044 595 M CB 0.686 33.353 32.600 0.112 0.000 1.506 595 M HN 0.283 nan 8.290 nan 0.000 0.475 596 H N 3.648 122.744 119.070 0.043 0.000 2.928 596 H HA 0.064 4.618 4.556 -0.002 0.000 0.338 596 H C -1.880 173.441 175.328 -0.011 0.000 1.047 596 H CA -0.775 55.278 56.048 0.008 0.000 1.435 596 H CB 0.983 30.766 29.762 0.035 0.000 1.428 596 H HN 0.368 nan 8.280 nan 0.000 0.590 597 P HA -0.137 nan 4.420 nan 0.000 0.218 597 P C 1.516 178.846 177.300 0.051 0.000 1.149 597 P CA 0.684 63.726 63.100 -0.097 0.000 0.817 597 P CB 0.437 32.032 31.700 -0.174 0.000 0.785 598 V N 0.158 120.188 119.914 0.193 0.000 2.535 598 V HA -0.127 3.992 4.120 -0.002 0.000 0.246 598 V C 2.574 178.716 176.094 0.079 0.000 1.045 598 V CA 2.260 64.641 62.300 0.135 0.000 1.058 598 V CB -1.799 30.075 31.823 0.084 0.000 0.689 598 V HN 0.153 nan 8.190 nan 0.000 0.461 599 T N 0.810 115.430 114.554 0.110 0.000 2.746 599 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 599 T C 2.101 176.831 174.700 0.050 0.000 1.039 599 T CA 1.631 63.736 62.100 0.009 0.000 1.142 599 T CB -0.420 68.442 68.868 -0.010 0.000 0.866 599 T HN 0.542 nan 8.240 nan 0.000 0.444 600 A N 2.311 125.194 122.820 0.105 0.000 1.877 600 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 600 A C 2.315 179.984 177.584 0.141 0.000 1.186 600 A CA 1.755 53.888 52.037 0.160 0.000 0.620 600 A CB -0.727 18.339 19.000 0.110 0.000 0.822 600 A HN 0.399 nan 8.150 nan 0.000 0.443 601 M N -0.159 119.491 119.600 0.083 0.000 2.159 601 M HA -0.087 4.392 4.480 -0.002 0.000 0.263 601 M C 1.911 178.212 176.300 0.002 0.000 1.063 601 M CA 1.725 57.058 55.300 0.055 0.000 1.110 601 M CB -0.938 31.695 32.600 0.056 0.000 1.374 601 M HN 0.417 nan 8.290 nan 0.000 0.411 602 L N -0.613 120.601 121.223 -0.016 0.000 2.027 602 L HA -0.171 4.168 4.340 -0.002 0.000 0.206 602 L C 2.454 179.250 176.870 -0.123 0.000 1.074 602 L CA 0.764 55.575 54.840 -0.049 0.000 0.745 602 L CB -0.781 41.251 42.059 -0.045 0.000 0.898 602 L HN 0.071 nan 8.230 nan 0.000 0.433 603 V N 0.229 120.031 119.914 -0.186 0.000 2.392 603 V HA -0.224 3.895 4.120 -0.002 0.000 0.249 603 V C 2.571 178.283 176.094 -0.635 0.000 1.059 603 V CA 1.966 64.025 62.300 -0.402 0.000 1.051 603 V CB -1.268 30.241 31.823 -0.523 0.000 0.658 603 V HN 0.588 nan 8.190 nan 0.000 0.455 604 G N -0.751 107.721 108.800 -0.546 0.000 2.404 604 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.215 604 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.215 604 G C 1.660 176.424 174.900 -0.227 0.000 1.174 604 G CA 0.900 45.729 45.100 -0.451 0.000 0.780 604 G HN 0.452 nan 8.290 nan 0.000 0.537 605 K N 0.170 120.491 120.400 -0.132 0.000 2.032 605 K HA -0.122 4.197 4.320 -0.002 0.000 0.209 605 K C 2.137 178.688 176.600 -0.083 0.000 1.048 605 K CA 1.562 57.807 56.287 -0.069 0.000 0.927 605 K CB -0.081 32.404 32.500 -0.025 0.000 0.712 605 K HN 0.136 nan 8.250 nan 0.000 0.441 606 D N 0.678 121.007 120.400 -0.117 0.000 2.123 606 D HA -0.164 4.475 4.640 -0.002 0.000 0.196 606 D C 1.678 177.915 176.300 -0.106 0.000 0.992 606 D CA 1.086 55.029 54.000 -0.095 0.000 0.833 606 D CB -0.050 40.691 40.800 -0.098 0.000 0.954 606 D HN 0.254 nan 8.370 nan 0.000 0.455 607 L N -0.038 121.067 121.223 -0.197 0.000 2.599 607 L HA 0.076 4.415 4.340 -0.002 0.000 0.230 607 L C 0.336 177.155 176.870 -0.085 0.000 1.141 607 L CA 0.073 54.812 54.840 -0.169 0.000 0.877 607 L CB -0.226 41.636 42.059 -0.328 0.000 1.009 607 L HN -0.041 nan 8.230 nan 0.000 0.447 608 K N 0.300 120.658 120.400 -0.069 0.000 3.077 608 K HA -0.167 4.152 4.320 -0.002 0.000 0.264 608 K C -0.096 176.498 176.600 -0.010 0.000 1.008 608 K CA 0.575 56.849 56.287 -0.021 0.000 0.740 608 K CB -1.890 30.616 32.500 0.010 0.000 1.273 608 K HN 0.359 nan 8.250 nan 0.000 0.477 609 V N -2.680 117.216 119.914 -0.031 0.000 3.096 609 V HA 0.693 4.812 4.120 -0.002 0.000 0.319 609 V C 0.480 176.596 176.094 0.036 0.000 1.082 609 V CA -0.471 61.840 62.300 0.017 0.000 1.022 609 V CB 1.735 33.590 31.823 0.053 0.000 1.103 609 V HN 0.425 nan 8.190 nan 0.000 0.455 610 D N 0.000 120.431 120.400 0.052 0.000 6.856 610 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 610 D CA 0.000 54.027 54.000 0.045 0.000 0.868 610 D CB 0.000 40.831 40.800 0.051 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683