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 3chs_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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.710 31.700 0.016 0.000 0.726 2 E N 1.225 121.435 120.200 0.015 0.000 2.354 2 E HA 0.715 5.064 4.350 -0.002 0.000 0.283 2 E C -1.878 174.733 176.600 0.018 0.000 0.938 2 E CA -0.600 55.808 56.400 0.013 0.000 0.777 2 E CB 1.694 31.402 29.700 0.013 0.000 1.222 2 E HN 0.512 nan 8.360 nan 0.000 0.423 3 I N 3.496 124.075 120.570 0.015 0.000 2.499 3 I HA 0.651 4.820 4.170 -0.002 0.000 0.288 3 I C -1.697 174.432 176.117 0.020 0.000 1.048 3 I CA -0.723 60.591 61.300 0.024 0.000 1.062 3 I CB 1.404 39.416 38.000 0.021 0.000 1.238 3 I HN 0.340 nan 8.210 nan 0.000 0.426 4 V N 5.818 125.752 119.914 0.033 0.000 2.581 4 V HA 0.368 4.487 4.120 -0.002 0.000 0.303 4 V C -0.467 175.653 176.094 0.043 0.000 1.041 4 V CA -0.539 61.779 62.300 0.030 0.000 0.907 4 V CB 1.704 33.544 31.823 0.029 0.000 0.994 4 V HN 0.711 nan 8.190 nan 0.000 0.442 5 D N 2.787 123.207 120.400 0.035 0.000 2.336 5 D HA 0.106 4.745 4.640 -0.002 0.000 0.249 5 D C 1.283 177.623 176.300 0.067 0.000 1.213 5 D CA 0.123 54.152 54.000 0.050 0.000 0.870 5 D CB 1.615 42.431 40.800 0.027 0.000 1.076 5 D HN 0.759 nan 8.370 nan 0.000 0.483 6 T N -0.044 114.563 114.554 0.088 0.000 3.148 6 T HA -0.031 4.318 4.350 -0.002 0.000 0.253 6 T C 1.600 176.366 174.700 0.110 0.000 1.134 6 T CA 0.075 62.227 62.100 0.088 0.000 1.051 6 T CB -0.406 68.517 68.868 0.092 0.000 0.959 6 T HN 0.415 nan 8.240 nan 0.000 0.525 7 C N 1.230 120.615 119.300 0.142 0.000 2.791 7 C HA 0.506 4.965 4.460 -0.002 0.000 0.270 7 C C 1.271 176.329 174.990 0.114 0.000 1.257 7 C CA -0.600 58.522 59.018 0.172 0.000 1.699 7 C CB -1.021 26.872 27.740 0.256 0.000 1.904 7 C HN 0.609 nan 8.230 nan 0.000 0.603 8 S N -0.306 115.443 115.700 0.082 0.000 2.501 8 S HA 0.634 5.103 4.470 -0.002 0.000 0.301 8 S C 0.372 174.984 174.600 0.020 0.000 1.096 8 S CA -0.539 57.691 58.200 0.050 0.000 1.063 8 S CB 0.745 63.976 63.200 0.052 0.000 1.042 8 S HN 0.397 nan 8.310 nan 0.000 0.494 9 L N 2.762 123.988 121.223 0.004 0.000 2.556 9 L HA 0.389 4.727 4.340 -0.002 0.000 0.226 9 L C 1.386 178.257 176.870 0.002 0.000 1.089 9 L CA -0.059 54.777 54.840 -0.005 0.000 0.864 9 L CB -0.434 41.613 42.059 -0.020 0.000 1.067 9 L HN 0.708 nan 8.230 nan 0.000 0.477 10 A N 0.163 122.987 122.820 0.006 0.000 2.429 10 A HA 0.211 4.530 4.320 -0.002 0.000 0.242 10 A C 0.614 178.203 177.584 0.008 0.000 1.088 10 A CA -0.036 52.005 52.037 0.006 0.000 0.784 10 A CB 0.156 19.159 19.000 0.005 0.000 1.038 10 A HN 0.149 nan 8.150 nan 0.000 0.501 11 S N 2.364 118.069 115.700 0.007 0.000 2.549 11 S HA 0.308 4.776 4.470 -0.002 0.000 0.286 11 S C -1.911 172.693 174.600 0.007 0.000 1.314 11 S CA -0.460 57.744 58.200 0.008 0.000 1.062 11 S CB 0.057 63.262 63.200 0.008 0.000 0.865 11 S HN 0.631 nan 8.310 nan 0.000 0.498 12 P HA 0.241 nan 4.420 nan 0.000 0.276 12 P C 0.294 177.595 177.300 0.002 0.000 1.261 12 P CA -0.425 62.678 63.100 0.005 0.000 0.800 12 P CB 0.627 32.331 31.700 0.007 0.000 1.066 13 A N 1.490 124.309 122.820 -0.002 0.000 2.024 13 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 13 A C 2.032 179.615 177.584 -0.002 0.000 1.164 13 A CA 2.275 54.309 52.037 -0.005 0.000 0.643 13 A CB -1.761 17.232 19.000 -0.012 0.000 0.806 13 A HN 0.659 nan 8.150 nan 0.000 0.451 14 S N -1.272 114.428 115.700 -0.001 0.000 2.561 14 S HA 0.083 4.552 4.470 -0.002 0.000 0.225 14 S C 1.357 175.958 174.600 0.003 0.000 0.977 14 S CA 0.960 59.161 58.200 0.001 0.000 0.926 14 S CB 0.013 63.214 63.200 0.002 0.000 0.769 14 S HN 0.236 nan 8.310 nan 0.000 0.533 15 V N 0.751 120.667 119.914 0.004 0.000 2.806 15 V HA 0.257 4.375 4.120 -0.002 0.000 0.239 15 V C 0.969 177.066 176.094 0.005 0.000 1.113 15 V CA 0.767 63.070 62.300 0.005 0.000 1.137 15 V CB 0.343 32.170 31.823 0.006 0.000 0.865 15 V HN 0.884 nan 8.190 nan 0.000 0.482 16 C N -0.130 119.173 119.300 0.005 0.000 3.090 16 C HA 0.776 5.235 4.460 -0.002 0.000 0.347 16 C C -0.871 174.122 174.990 0.005 0.000 1.147 16 C CA -1.357 57.665 59.018 0.006 0.000 1.305 16 C CB 1.214 28.958 27.740 0.007 0.000 1.692 16 C HN 0.402 nan 8.230 nan 0.000 0.506 17 R N 1.333 121.837 120.500 0.006 0.000 2.387 17 R HA 0.651 4.990 4.340 -0.002 0.000 0.314 17 R C -0.241 176.066 176.300 0.012 0.000 0.958 17 R CA -0.154 55.950 56.100 0.006 0.000 0.846 17 R CB 1.850 32.153 30.300 0.005 0.000 1.147 17 R HN 0.838 nan 8.270 nan 0.000 0.447 18 T N 3.646 118.207 114.554 0.012 0.000 2.853 18 T HA 0.061 4.410 4.350 -0.002 0.000 0.298 18 T C 0.998 175.718 174.700 0.032 0.000 0.978 18 T CA -0.030 62.083 62.100 0.020 0.000 1.152 18 T CB 0.631 69.504 68.868 0.008 0.000 0.914 18 T HN 0.326 nan 8.240 nan 0.000 0.539 19 K N 1.451 121.884 120.400 0.056 0.000 2.370 19 K HA 0.133 4.452 4.320 -0.002 0.000 0.194 19 K C 0.310 176.999 176.600 0.149 0.000 1.070 19 K CA 0.347 56.678 56.287 0.074 0.000 0.998 19 K CB 0.460 32.992 32.500 0.054 0.000 0.911 19 K HN 0.724 nan 8.250 nan 0.000 0.533 20 H N -1.038 118.051 119.070 0.032 0.000 3.064 20 H HA 0.432 4.988 4.556 -0.002 0.000 0.352 20 H C -2.106 173.270 175.328 0.079 0.000 1.260 20 H CA -0.917 55.166 56.048 0.057 0.000 1.160 20 H CB 1.406 31.192 29.762 0.041 0.000 1.879 20 H HN -0.094 nan 8.280 nan 0.000 0.544 21 L N 3.742 124.735 121.223 -0.384 0.000 2.406 21 L HA 0.382 4.721 4.340 -0.002 0.000 0.272 21 L C -1.483 175.329 176.870 -0.098 0.000 0.980 21 L CA -0.328 54.428 54.840 -0.140 0.000 0.831 21 L CB 1.357 43.358 42.059 -0.097 0.000 1.253 21 L HN 0.838 nan 8.230 nan 0.000 0.406 22 H N 5.965 125.053 119.070 0.029 0.000 2.597 22 H HA 0.372 4.927 4.556 -0.002 0.000 0.303 22 H C -1.345 174.048 175.328 0.109 0.000 1.057 22 H CA -0.817 55.298 56.048 0.112 0.000 1.261 22 H CB 1.120 30.985 29.762 0.172 0.000 1.397 22 H HN 0.606 nan 8.280 nan 0.000 0.461 23 L N 6.290 127.644 121.223 0.220 0.000 2.264 23 L HA 0.367 4.706 4.340 -0.002 0.000 0.289 23 L C -0.495 176.392 176.870 0.029 0.000 1.044 23 L CA -0.572 54.334 54.840 0.109 0.000 0.807 23 L CB 0.869 43.020 42.059 0.153 0.000 1.192 23 L HN 0.671 nan 8.230 nan 0.000 0.425 24 R N 4.322 124.777 120.500 -0.074 0.000 2.409 24 R HA 0.556 4.895 4.340 -0.002 0.000 0.313 24 R C -1.121 175.158 176.300 -0.034 0.000 0.953 24 R CA -0.326 55.739 56.100 -0.058 0.000 0.849 24 R CB 1.047 31.256 30.300 -0.151 0.000 1.171 24 R HN 0.778 nan 8.270 nan 0.000 0.458 25 C N 0.057 119.361 119.300 0.007 0.000 3.173 25 C HA 0.763 5.222 4.460 -0.002 0.000 0.310 25 C C -0.700 174.286 174.990 -0.007 0.000 1.306 25 C CA -0.893 58.102 59.018 -0.038 0.000 1.426 25 C CB 1.878 29.630 27.740 0.020 0.000 1.800 25 C HN 0.676 nan 8.230 nan 0.000 0.470 26 S N 0.581 116.256 115.700 -0.042 0.000 2.473 26 S HA 0.697 5.166 4.470 -0.002 0.000 0.307 26 S C -0.628 173.978 174.600 0.011 0.000 1.094 26 S CA -0.335 57.863 58.200 -0.003 0.000 1.070 26 S CB 1.404 64.592 63.200 -0.021 0.000 1.019 26 S HN 0.771 nan 8.310 nan 0.000 0.480 27 V N 4.592 124.530 119.914 0.040 0.000 2.334 27 V HA 0.301 4.420 4.120 -0.002 0.000 0.267 27 V C -0.032 176.075 176.094 0.021 0.000 1.040 27 V CA -0.546 61.771 62.300 0.027 0.000 0.866 27 V CB 1.124 32.933 31.823 -0.024 0.000 1.019 27 V HN 0.761 nan 8.190 nan 0.000 0.468 28 D N 3.915 124.317 120.400 0.004 0.000 2.427 28 D HA 0.281 4.920 4.640 -0.002 0.000 0.226 28 D C 0.376 176.598 176.300 -0.131 0.000 1.076 28 D CA -0.337 53.646 54.000 -0.029 0.000 0.849 28 D CB 1.224 41.985 40.800 -0.064 0.000 1.052 28 D HN 0.384 nan 8.370 nan 0.000 0.515 29 F N 1.251 121.255 119.950 0.090 0.000 2.456 29 F HA -0.066 4.459 4.527 -0.002 0.000 0.298 29 F C 2.436 178.198 175.800 -0.064 0.000 1.104 29 F CA 0.669 58.719 58.000 0.083 0.000 1.435 29 F CB 0.181 39.289 39.000 0.180 0.000 1.078 29 F HN 0.312 nan 8.300 nan 0.000 0.546 30 T N -0.822 113.781 114.554 0.081 0.000 2.770 30 T HA -0.107 4.242 4.350 -0.002 0.000 0.263 30 T C 1.957 176.591 174.700 -0.111 0.000 1.039 30 T CA 1.092 63.193 62.100 0.001 0.000 1.142 30 T CB -0.143 68.732 68.868 0.012 0.000 0.868 30 T HN 0.115 nan 8.240 nan 0.000 0.435 31 R N 0.488 120.882 120.500 -0.176 0.000 2.276 31 R HA 0.204 4.543 4.340 -0.002 0.000 0.196 31 R C 0.215 176.253 176.300 -0.436 0.000 0.961 31 R CA -0.067 55.893 56.100 -0.234 0.000 1.024 31 R CB 0.159 30.355 30.300 -0.173 0.000 0.940 31 R HN 0.223 nan 8.270 nan 0.000 0.480 32 R N 0.583 120.635 120.500 -0.747 0.000 3.416 32 R HA -0.155 4.184 4.340 -0.002 0.000 0.263 32 R C -0.610 174.939 176.300 -1.252 0.000 1.053 32 R CA 1.305 56.378 56.100 -1.712 0.000 0.705 32 R CB -3.028 26.326 30.300 -1.576 0.000 1.124 32 R HN 0.366 nan 8.270 nan 0.000 0.444 33 T N -2.589 111.600 114.554 -0.609 0.000 2.912 33 T HA 0.722 5.071 4.350 -0.002 0.000 0.288 33 T C 0.204 174.968 174.700 0.107 0.000 1.030 33 T CA -1.104 60.920 62.100 -0.126 0.000 1.020 33 T CB 2.632 71.436 68.868 -0.108 0.000 1.056 33 T HN 0.207 nan 8.240 nan 0.000 0.480 34 L N 2.347 123.683 121.223 0.188 0.000 2.272 34 L HA 0.511 4.850 4.340 -0.002 0.000 0.289 34 L C -0.160 176.687 176.870 -0.040 0.000 1.032 34 L CA -0.476 54.447 54.840 0.139 0.000 0.810 34 L CB 1.509 43.708 42.059 0.232 0.000 1.205 34 L HN 0.915 nan 8.230 nan 0.000 0.422 35 T N 2.077 116.535 114.554 -0.159 0.000 2.888 35 T HA 0.885 5.234 4.350 -0.002 0.000 0.284 35 T C 0.162 174.575 174.700 -0.478 0.000 1.017 35 T CA -0.362 61.542 62.100 -0.327 0.000 1.022 35 T CB 2.055 70.814 68.868 -0.181 0.000 1.013 35 T HN 0.896 nan 8.240 nan 0.000 0.465 36 G N 1.281 109.661 108.800 -0.700 0.000 2.339 36 G HA2 0.400 4.359 3.960 -0.002 0.000 0.275 36 G HA3 0.400 4.359 3.960 -0.002 0.000 0.275 36 G C -0.870 173.709 174.900 -0.535 0.000 1.323 36 G CA -0.306 44.480 45.100 -0.523 0.000 0.927 36 G HN 1.031 nan 8.290 nan 0.000 0.486 37 T N -1.972 112.460 114.554 -0.203 0.000 2.829 37 T HA 0.821 5.170 4.350 -0.002 0.000 0.280 37 T C -0.127 174.675 174.700 0.169 0.000 0.999 37 T CA 0.345 62.441 62.100 -0.008 0.000 0.983 37 T CB 1.898 70.734 68.868 -0.054 0.000 0.968 37 T HN 2.120 nan 8.240 nan 0.000 0.446 38 A N 2.288 125.266 122.820 0.263 0.000 2.328 38 A HA 0.775 5.094 4.320 -0.002 0.000 0.318 38 A C 0.345 177.971 177.584 0.069 0.000 1.347 38 A CA -0.922 51.209 52.037 0.156 0.000 0.842 38 A CB -0.034 19.003 19.000 0.062 0.000 1.148 38 A HN 1.358 nan 8.150 nan 0.000 0.499 39 A N 3.576 126.437 122.820 0.067 0.000 2.310 39 A HA 0.611 4.930 4.320 -0.002 0.000 0.300 39 A C -0.295 177.353 177.584 0.106 0.000 1.269 39 A CA -0.166 51.927 52.037 0.093 0.000 0.909 39 A CB -0.230 18.856 19.000 0.144 0.000 1.144 39 A HN 0.800 nan 8.150 nan 0.000 0.540 40 L N 3.115 124.379 121.223 0.068 0.000 2.272 40 L HA 0.330 4.669 4.340 -0.002 0.000 0.289 40 L C 0.062 176.979 176.870 0.077 0.000 1.032 40 L CA -0.377 54.499 54.840 0.059 0.000 0.810 40 L CB 1.675 43.745 42.059 0.018 0.000 1.205 40 L HN 0.630 nan 8.230 nan 0.000 0.422 41 T N 2.927 117.548 114.554 0.110 0.000 2.729 41 T HA 0.389 4.738 4.350 -0.002 0.000 0.296 41 T C 0.034 174.772 174.700 0.063 0.000 0.928 41 T CA -0.373 61.782 62.100 0.093 0.000 1.045 41 T CB 1.180 70.121 68.868 0.121 0.000 0.902 41 T HN 0.190 nan 8.240 nan 0.000 0.500 42 V N 4.131 124.070 119.914 0.041 0.000 2.448 42 V HA 0.417 4.536 4.120 -0.002 0.000 0.295 42 V C -0.036 176.070 176.094 0.020 0.000 1.025 42 V CA -0.961 61.356 62.300 0.027 0.000 0.859 42 V CB 1.762 33.598 31.823 0.020 0.000 0.988 42 V HN 0.849 nan 8.190 nan 0.000 0.431 43 Q N 2.862 122.672 119.800 0.016 0.000 2.314 43 Q HA 0.482 4.821 4.340 -0.002 0.000 0.259 43 Q C -0.170 175.835 176.000 0.007 0.000 0.951 43 Q CA -0.182 55.627 55.803 0.010 0.000 0.909 43 Q CB 1.565 30.307 28.738 0.007 0.000 1.236 43 Q HN 0.793 nan 8.270 nan 0.000 0.444 44 S N 2.800 118.504 115.700 0.006 0.000 2.565 44 S HA 0.099 4.568 4.470 -0.002 0.000 0.276 44 S C 0.337 174.939 174.600 0.003 0.000 1.326 44 S CA -0.204 57.999 58.200 0.005 0.000 1.045 44 S CB 0.821 64.025 63.200 0.006 0.000 0.918 44 S HN 0.778 nan 8.310 nan 0.000 0.505 45 Q N 1.815 121.617 119.800 0.003 0.000 2.217 45 Q HA 0.229 4.568 4.340 -0.002 0.000 0.217 45 Q C -0.150 175.852 176.000 0.002 0.000 0.844 45 Q CA 0.217 56.021 55.803 0.002 0.000 0.957 45 Q CB 0.504 29.243 28.738 0.002 0.000 1.127 45 Q HN 0.915 nan 8.270 nan 0.000 0.503 46 E N -0.623 119.579 120.200 0.003 0.000 2.408 46 E HA 0.408 4.757 4.350 -0.002 0.000 0.275 46 E C -1.167 175.435 176.600 0.003 0.000 0.935 46 E CA -0.792 55.610 56.400 0.003 0.000 0.775 46 E CB 1.229 30.931 29.700 0.004 0.000 1.277 46 E HN -0.271 nan 8.360 nan 0.000 0.455 47 D N 1.087 121.489 120.400 0.003 0.000 2.344 47 D HA 0.085 4.724 4.640 -0.002 0.000 0.244 47 D C 0.368 176.671 176.300 0.004 0.000 1.134 47 D CA 0.320 54.322 54.000 0.003 0.000 0.930 47 D CB 0.398 41.200 40.800 0.003 0.000 1.175 47 D HN 0.608 nan 8.370 nan 0.000 0.437 48 N N 0.766 119.468 118.700 0.004 0.000 2.738 48 N HA -0.223 4.516 4.740 -0.002 0.000 0.249 48 N C -0.957 174.557 175.510 0.006 0.000 1.047 48 N CA 0.058 53.111 53.050 0.005 0.000 0.707 48 N CB -0.908 37.581 38.487 0.005 0.000 0.937 48 N HN 0.300 nan 8.380 nan 0.000 0.545 49 L N 1.762 122.989 121.223 0.007 0.000 2.278 49 L HA 0.279 4.617 4.340 -0.002 0.000 0.287 49 L C 1.646 178.522 176.870 0.010 0.000 1.072 49 L CA 0.001 54.846 54.840 0.008 0.000 0.819 49 L CB 0.650 42.714 42.059 0.008 0.000 1.176 49 L HN 0.091 nan 8.230 nan 0.000 0.435 50 R N 2.124 122.631 120.500 0.011 0.000 2.146 50 R HA 0.262 4.601 4.340 -0.002 0.000 0.206 50 R C -0.053 176.257 176.300 0.016 0.000 1.049 50 R CA 0.737 56.845 56.100 0.013 0.000 1.029 50 R CB 0.178 30.485 30.300 0.012 0.000 0.949 50 R HN 0.749 nan 8.270 nan 0.000 0.471 51 S N 0.804 116.514 115.700 0.017 0.000 2.550 51 S HA 0.552 5.021 4.470 -0.002 0.000 0.270 51 S C -0.701 173.910 174.600 0.018 0.000 1.145 51 S CA -1.128 57.085 58.200 0.021 0.000 0.852 51 S CB 1.986 65.200 63.200 0.024 0.000 1.119 51 S HN 0.109 nan 8.310 nan 0.000 0.465 52 L N -0.279 120.956 121.223 0.021 0.000 2.301 52 L HA 0.958 5.297 4.340 -0.002 0.000 0.264 52 L C -1.062 175.820 176.870 0.020 0.000 1.016 52 L CA -1.135 53.715 54.840 0.017 0.000 0.821 52 L CB 0.768 42.835 42.059 0.013 0.000 1.346 52 L HN 0.590 nan 8.230 nan 0.000 0.429 53 V N 2.075 121.998 119.914 0.015 0.000 2.513 53 V HA 0.581 4.700 4.120 -0.002 0.000 0.299 53 V C 0.231 176.330 176.094 0.009 0.000 1.035 53 V CA -0.456 61.854 62.300 0.016 0.000 0.889 53 V CB 1.964 33.795 31.823 0.013 0.000 0.988 53 V HN 0.628 nan 8.190 nan 0.000 0.440 54 L N 2.460 123.688 121.223 0.007 0.000 2.341 54 L HA 0.611 4.950 4.340 -0.002 0.000 0.267 54 L C -0.437 176.429 176.870 -0.007 0.000 1.009 54 L CA -0.824 54.013 54.840 -0.005 0.000 0.819 54 L CB 2.149 44.198 42.059 -0.018 0.000 1.323 54 L HN 0.543 nan 8.230 nan 0.000 0.425 55 D N 1.143 121.534 120.400 -0.015 0.000 2.302 55 D HA 0.389 5.028 4.640 -0.002 0.000 0.248 55 D C -0.242 176.042 176.300 -0.028 0.000 1.094 55 D CA 0.300 54.291 54.000 -0.016 0.000 0.897 55 D CB 1.860 42.654 40.800 -0.010 0.000 1.200 55 D HN 0.605 nan 8.370 nan 0.000 0.429 56 T N -1.207 113.335 114.554 -0.019 0.000 2.900 56 T HA 0.549 4.898 4.350 -0.002 0.000 0.303 56 T C -0.662 174.035 174.700 -0.006 0.000 1.142 56 T CA -1.058 61.031 62.100 -0.019 0.000 1.007 56 T CB 2.591 71.457 68.868 -0.004 0.000 1.156 56 T HN 0.236 nan 8.240 nan 0.000 0.490 57 K N 1.334 121.735 120.400 0.002 0.000 2.652 57 K HA 0.290 4.609 4.320 -0.002 0.000 0.249 57 K C -1.060 175.555 176.600 0.025 0.000 0.986 57 K CA -0.495 55.803 56.287 0.018 0.000 0.867 57 K CB 0.786 33.307 32.500 0.036 0.000 1.201 57 K HN 0.846 nan 8.250 nan 0.000 0.450 58 D N 2.744 123.160 120.400 0.027 0.000 2.689 58 D HA -0.217 4.422 4.640 -0.002 0.000 0.237 58 D C -0.527 175.798 176.300 0.042 0.000 1.148 58 D CA 1.041 55.059 54.000 0.031 0.000 0.656 58 D CB -0.736 40.081 40.800 0.029 0.000 1.050 58 D HN 0.434 nan 8.370 nan 0.000 0.426 59 L N 0.084 121.335 121.223 0.046 0.000 2.325 59 L HA 0.360 4.699 4.340 -0.002 0.000 0.278 59 L C 0.911 177.830 176.870 0.082 0.000 1.023 59 L CA -0.505 54.377 54.840 0.070 0.000 0.811 59 L CB 1.842 43.931 42.059 0.051 0.000 1.249 59 L HN -0.198 nan 8.230 nan 0.000 0.431 60 T N 3.938 118.550 114.554 0.097 0.000 2.744 60 T HA 0.446 4.795 4.350 -0.002 0.000 0.291 60 T C 0.045 174.811 174.700 0.110 0.000 0.957 60 T CA -0.358 61.796 62.100 0.090 0.000 1.002 60 T CB 0.566 69.469 68.868 0.059 0.000 0.919 60 T HN 0.173 nan 8.240 nan 0.000 0.468 61 I N 3.547 124.187 120.570 0.117 0.000 2.325 61 I HA 0.261 4.430 4.170 -0.002 0.000 0.291 61 I C 1.353 177.520 176.117 0.083 0.000 1.019 61 I CA -0.338 61.008 61.300 0.077 0.000 1.302 61 I CB 1.192 39.198 38.000 0.010 0.000 1.401 61 I HN 0.738 nan 8.210 nan 0.000 0.485 62 E N 6.341 126.558 120.200 0.028 0.000 2.024 62 E HA -0.020 4.329 4.350 -0.002 0.000 0.190 62 E C 0.335 176.953 176.600 0.031 0.000 0.974 62 E CA 1.065 57.481 56.400 0.027 0.000 0.810 62 E CB 0.660 30.353 29.700 -0.012 0.000 0.775 62 E HN 0.713 nan 8.360 nan 0.000 0.453 63 K N -1.141 119.236 120.400 -0.039 0.000 2.556 63 K HA 0.410 4.729 4.320 -0.002 0.000 0.274 63 K C -1.369 175.136 176.600 -0.158 0.000 0.966 63 K CA -0.718 55.537 56.287 -0.054 0.000 0.865 63 K CB 2.034 34.535 32.500 0.001 0.000 1.444 63 K HN -0.145 nan 8.250 nan 0.000 0.433 64 V N 1.713 121.529 119.914 -0.164 0.000 2.378 64 V HA 0.347 4.466 4.120 -0.002 0.000 0.288 64 V C -0.803 175.267 176.094 -0.041 0.000 1.016 64 V CA -0.828 61.382 62.300 -0.150 0.000 0.840 64 V CB 1.483 33.166 31.823 -0.234 0.000 0.994 64 V HN 0.560 nan 8.190 nan 0.000 0.431 65 V N 6.695 126.594 119.914 -0.026 0.000 2.417 65 V HA 0.547 4.666 4.120 -0.002 0.000 0.291 65 V C -0.288 175.811 176.094 0.007 0.000 1.024 65 V CA -0.377 61.923 62.300 -0.001 0.000 0.861 65 V CB 1.889 33.713 31.823 0.002 0.000 0.985 65 V HN 0.716 nan 8.190 nan 0.000 0.436 66 I N 4.890 125.469 120.570 0.014 0.000 2.439 66 I HA 0.448 4.617 4.170 -0.002 0.000 0.285 66 I C 0.098 176.226 176.117 0.018 0.000 1.021 66 I CA -0.499 60.812 61.300 0.018 0.000 1.091 66 I CB 1.558 39.570 38.000 0.019 0.000 1.242 66 I HN 0.653 nan 8.210 nan 0.000 0.439 67 N N 5.233 123.945 118.700 0.019 0.000 2.727 67 N HA -0.195 4.544 4.740 -0.002 0.000 0.249 67 N C 0.872 176.392 175.510 0.016 0.000 1.048 67 N CA 1.251 54.312 53.050 0.018 0.000 0.714 67 N CB -0.842 37.654 38.487 0.015 0.000 0.959 67 N HN 1.177 nan 8.380 nan 0.000 0.544 68 G N -1.447 107.363 108.800 0.016 0.000 2.162 68 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.260 68 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.260 68 G C -0.250 174.659 174.900 0.014 0.000 0.976 68 G CA 0.552 45.660 45.100 0.014 0.000 0.655 68 G HN 0.456 nan 8.290 nan 0.000 0.533 69 Q N 0.016 119.826 119.800 0.016 0.000 2.375 69 Q HA 0.454 4.793 4.340 -0.002 0.000 0.271 69 Q C -0.288 175.726 176.000 0.023 0.000 1.074 69 Q CA -0.645 55.169 55.803 0.019 0.000 0.808 69 Q CB 1.657 30.406 28.738 0.019 0.000 1.327 69 Q HN 0.561 nan 8.270 nan 0.000 0.441 70 E N 1.250 121.467 120.200 0.029 0.000 2.344 70 E HA 0.295 4.644 4.350 -0.002 0.000 0.270 70 E C -0.167 176.465 176.600 0.054 0.000 1.021 70 E CA -0.219 56.206 56.400 0.042 0.000 0.887 70 E CB 0.937 30.666 29.700 0.049 0.000 0.997 70 E HN 0.366 nan 8.360 nan 0.000 0.429 71 V N 0.550 120.507 119.914 0.070 0.000 3.103 71 V HA 0.457 4.576 4.120 -0.002 0.000 0.318 71 V C -0.053 176.129 176.094 0.147 0.000 1.114 71 V CA -1.198 61.151 62.300 0.083 0.000 1.020 71 V CB 1.691 33.552 31.823 0.063 0.000 1.085 71 V HN 0.483 nan 8.190 nan 0.000 0.446 72 K N 1.262 121.735 120.400 0.121 0.000 2.298 72 K HA 0.395 4.714 4.320 -0.002 0.000 0.280 72 K C -1.330 175.393 176.600 0.206 0.000 1.032 72 K CA -0.167 56.195 56.287 0.125 0.000 0.958 72 K CB 0.727 33.256 32.500 0.048 0.000 0.978 72 K HN 0.927 nan 8.250 nan 0.000 0.472 73 Y N -0.693 119.612 120.300 0.008 0.000 2.571 73 Y HA 0.679 5.228 4.550 -0.002 0.000 0.341 73 Y C -1.659 174.244 175.900 0.006 0.000 1.076 73 Y CA -1.258 56.847 58.100 0.008 0.000 1.029 73 Y CB 1.533 40.000 38.460 0.011 0.000 1.308 73 Y HN 0.447 nan 8.280 nan 0.000 0.461 74 A N 3.628 126.455 122.820 0.011 0.000 2.402 74 A HA 0.661 4.980 4.320 -0.002 0.000 0.291 74 A C -1.787 175.811 177.584 0.025 0.000 1.051 74 A CA -0.856 51.139 52.037 -0.069 0.000 0.716 74 A CB 0.665 19.632 19.000 -0.055 0.000 1.223 74 A HN 0.793 nan 8.150 nan 0.000 0.425 75 L N 2.569 123.801 121.223 0.016 0.000 2.281 75 L HA 0.611 4.950 4.340 -0.002 0.000 0.285 75 L C 1.152 178.026 176.870 0.008 0.000 1.074 75 L CA -0.275 54.589 54.840 0.041 0.000 0.817 75 L CB 0.744 42.839 42.059 0.060 0.000 1.168 75 L HN 0.745 nan 8.230 nan 0.000 0.434 76 G N 2.005 110.810 108.800 0.008 0.000 2.651 76 G HA2 0.309 4.268 3.960 -0.002 0.000 0.260 76 G HA3 0.309 4.268 3.960 -0.002 0.000 0.260 76 G C -0.216 174.681 174.900 -0.005 0.000 1.216 76 G CA -0.638 44.460 45.100 -0.003 0.000 0.913 76 G HN 0.777 nan 8.290 nan 0.000 0.535 77 E N -0.321 119.873 120.200 -0.010 0.000 2.390 77 E HA 0.222 4.571 4.350 -0.002 0.000 0.261 77 E C 0.159 176.748 176.600 -0.017 0.000 1.076 77 E CA -0.631 55.762 56.400 -0.011 0.000 0.905 77 E CB 1.165 30.858 29.700 -0.011 0.000 0.984 77 E HN 0.361 nan 8.360 nan 0.000 0.427 78 R N 1.141 121.631 120.500 -0.016 0.000 2.522 78 R HA -0.056 4.283 4.340 -0.002 0.000 0.284 78 R C -0.253 176.022 176.300 -0.043 0.000 1.032 78 R CA 0.412 56.497 56.100 -0.026 0.000 1.049 78 R CB 0.399 30.690 30.300 -0.015 0.000 0.956 78 R HN 0.597 nan 8.270 nan 0.000 0.422 79 Q N 3.243 122.997 119.800 -0.075 0.000 2.834 79 Q HA 0.092 4.430 4.340 -0.002 0.000 0.271 79 Q C 0.544 176.435 176.000 -0.182 0.000 1.196 79 Q CA -0.122 55.613 55.803 -0.113 0.000 1.063 79 Q CB 1.076 29.737 28.738 -0.129 0.000 1.265 79 Q HN 1.017 nan 8.270 nan 0.000 0.526 80 S N 0.366 116.007 115.700 -0.099 0.000 4.106 80 S HA -0.425 4.044 4.470 -0.002 0.000 0.541 80 S C 1.138 175.695 174.600 -0.072 0.000 1.846 80 S CA 2.038 60.208 58.200 -0.050 0.000 4.137 80 S CB -1.355 61.864 63.200 0.031 0.000 0.892 80 S HN 0.777 nan 8.310 nan 0.000 0.535 81 Y N 1.353 121.661 120.300 0.013 0.000 2.421 81 Y HA 0.274 4.823 4.550 -0.002 0.000 0.292 81 Y C 2.231 178.130 175.900 -0.001 0.000 1.136 81 Y CA 0.919 59.025 58.100 0.010 0.000 1.255 81 Y CB -0.635 37.826 38.460 0.003 0.000 0.991 81 Y HN 0.493 nan 8.280 nan 0.000 0.552 82 K N 0.972 121.040 120.400 -0.555 0.000 2.283 82 K HA 0.197 4.516 4.320 -0.002 0.000 0.202 82 K C 1.366 177.894 176.600 -0.121 0.000 1.048 82 K CA 0.672 56.774 56.287 -0.307 0.000 0.948 82 K CB -0.350 31.918 32.500 -0.385 0.000 0.742 82 K HN 0.647 nan 8.250 nan 0.000 0.458 83 G N 0.339 109.079 108.800 -0.099 0.000 2.499 83 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.232 83 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.232 83 G C -0.779 174.095 174.900 -0.044 0.000 1.251 83 G CA -0.398 44.677 45.100 -0.042 0.000 0.917 83 G HN 0.159 nan 8.290 nan 0.000 0.580 84 S N 2.961 118.649 115.700 -0.020 0.000 2.502 84 S HA 0.730 5.199 4.470 -0.002 0.000 0.304 84 S C -2.639 171.958 174.600 -0.004 0.000 1.097 84 S CA -0.693 57.500 58.200 -0.012 0.000 1.045 84 S CB 2.650 65.853 63.200 0.004 0.000 1.019 84 S HN 0.732 nan 8.310 nan 0.000 0.481 85 P HA 0.242 nan 4.420 nan 0.000 0.279 85 P C -1.061 176.253 177.300 0.024 0.000 1.239 85 P CA -0.431 62.671 63.100 0.004 0.000 0.789 85 P CB 0.549 32.248 31.700 -0.002 0.000 0.933 86 M N 2.508 122.128 119.600 0.033 0.000 2.046 86 M HA 0.258 4.736 4.480 -0.002 0.000 0.309 86 M C -0.319 176.019 176.300 0.064 0.000 0.935 86 M CA -0.603 54.737 55.300 0.066 0.000 0.915 86 M CB 0.936 33.576 32.600 0.066 0.000 1.474 86 M HN 0.266 nan 8.290 nan 0.000 0.415 87 E N 5.098 125.342 120.200 0.072 0.000 2.152 87 E HA 0.371 4.720 4.350 -0.002 0.000 0.285 87 E C -1.397 175.262 176.600 0.097 0.000 1.043 87 E CA -0.293 56.145 56.400 0.063 0.000 0.839 87 E CB 0.850 30.575 29.700 0.041 0.000 1.069 87 E HN 0.716 nan 8.360 nan 0.000 0.399 88 I N 3.663 124.280 120.570 0.078 0.000 2.339 88 I HA 0.146 4.314 4.170 -0.002 0.000 0.290 88 I C 0.011 176.166 176.117 0.064 0.000 0.994 88 I CA -0.537 60.816 61.300 0.088 0.000 1.191 88 I CB 1.820 39.850 38.000 0.051 0.000 1.343 88 I HN 0.404 nan 8.210 nan 0.000 0.458 89 S N 7.046 122.789 115.700 0.072 0.000 2.465 89 S HA 0.473 4.941 4.470 -0.002 0.000 0.279 89 S C -0.130 174.496 174.600 0.043 0.000 1.201 89 S CA -0.576 57.654 58.200 0.050 0.000 1.053 89 S CB 0.184 63.411 63.200 0.046 0.000 0.953 89 S HN 0.309 nan 8.310 nan 0.000 0.488 90 L N 6.937 128.178 121.223 0.031 0.000 2.326 90 L HA 0.331 4.670 4.340 -0.002 0.000 0.278 90 L C -1.019 175.865 176.870 0.023 0.000 1.092 90 L CA -1.563 53.292 54.840 0.026 0.000 0.810 90 L CB 0.535 42.607 42.059 0.021 0.000 1.153 90 L HN 0.479 nan 8.230 nan 0.000 0.439 91 P HA 0.015 nan 4.420 nan 0.000 0.218 91 P C 0.279 177.589 177.300 0.015 0.000 1.152 91 P CA 1.064 64.176 63.100 0.019 0.000 0.826 91 P CB 0.569 32.281 31.700 0.020 0.000 0.790 92 I N -0.037 120.541 120.570 0.014 0.000 2.404 92 I HA 0.388 4.557 4.170 -0.002 0.000 0.293 92 I C 0.166 176.289 176.117 0.011 0.000 0.992 92 I CA -1.232 60.075 61.300 0.011 0.000 1.149 92 I CB 1.868 39.874 38.000 0.010 0.000 1.315 92 I HN -0.132 nan 8.210 nan 0.000 0.446 93 A N 7.369 130.194 122.820 0.010 0.000 2.440 93 A HA 0.561 4.880 4.320 -0.002 0.000 0.251 93 A C -0.413 177.176 177.584 0.008 0.000 1.089 93 A CA -0.168 51.874 52.037 0.009 0.000 0.779 93 A CB 0.128 19.133 19.000 0.008 0.000 1.022 93 A HN 0.676 nan 8.150 nan 0.000 0.492 94 L N 2.333 123.560 121.223 0.008 0.000 2.307 94 L HA 0.320 4.659 4.340 -0.002 0.000 0.282 94 L C 0.733 177.606 176.870 0.005 0.000 1.051 94 L CA -0.300 54.544 54.840 0.007 0.000 0.804 94 L CB 1.617 43.680 42.059 0.007 0.000 1.197 94 L HN 0.741 nan 8.230 nan 0.000 0.431 95 S N 1.410 117.112 115.700 0.004 0.000 2.655 95 S HA 0.184 4.653 4.470 -0.002 0.000 0.265 95 S C -0.031 174.570 174.600 0.002 0.000 1.240 95 S CA -0.678 57.524 58.200 0.002 0.000 0.986 95 S CB 0.884 64.084 63.200 0.001 0.000 0.985 95 S HN 0.432 nan 8.310 nan 0.000 0.562 96 K N 1.329 121.730 120.400 0.001 0.000 2.472 96 K HA -0.041 4.278 4.320 -0.002 0.000 0.280 96 K C 0.040 176.639 176.600 -0.001 0.000 1.028 96 K CA 0.375 56.662 56.287 0.000 0.000 1.045 96 K CB -0.070 32.430 32.500 -0.000 0.000 0.902 96 K HN 0.555 nan 8.250 nan 0.000 0.478 97 N N 1.453 120.152 118.700 -0.001 0.000 2.909 97 N HA -0.216 4.523 4.740 -0.002 0.000 0.242 97 N C -0.685 174.823 175.510 -0.003 0.000 0.975 97 N CA 0.928 53.976 53.050 -0.003 0.000 0.921 97 N CB -0.727 37.757 38.487 -0.006 0.000 1.112 97 N HN 0.730 nan 8.380 nan 0.000 0.581 98 Q N 0.528 120.328 119.800 -0.001 0.000 2.306 98 Q HA 0.316 4.655 4.340 -0.002 0.000 0.241 98 Q C -0.520 175.482 176.000 0.003 0.000 0.948 98 Q CA 0.060 55.863 55.803 -0.000 0.000 0.886 98 Q CB 0.798 29.536 28.738 0.001 0.000 1.227 98 Q HN 0.150 nan 8.270 nan 0.000 0.457 99 E N 1.996 122.198 120.200 0.003 0.000 2.212 99 E HA 0.477 4.826 4.350 -0.002 0.000 0.268 99 E C -1.232 175.374 176.600 0.010 0.000 0.902 99 E CA -0.631 55.773 56.400 0.007 0.000 0.779 99 E CB 1.468 31.170 29.700 0.003 0.000 1.172 99 E HN 0.427 nan 8.360 nan 0.000 0.409 100 I N -0.730 119.849 120.570 0.016 0.000 2.722 100 I HA 0.404 4.573 4.170 -0.002 0.000 0.295 100 I C -0.885 175.249 176.117 0.028 0.000 1.161 100 I CA -1.254 60.057 61.300 0.019 0.000 1.032 100 I CB 1.577 39.588 38.000 0.017 0.000 1.244 100 I HN 0.240 nan 8.210 nan 0.000 0.421 101 V N 6.550 126.483 119.914 0.032 0.000 2.385 101 V HA 0.547 4.666 4.120 -0.002 0.000 0.269 101 V C -0.323 175.793 176.094 0.037 0.000 1.043 101 V CA -0.235 62.092 62.300 0.046 0.000 0.906 101 V CB 0.765 32.622 31.823 0.058 0.000 0.995 101 V HN 0.637 nan 8.190 nan 0.000 0.467 102 I N 6.248 126.839 120.570 0.035 0.000 2.328 102 I HA 0.452 4.621 4.170 -0.002 0.000 0.287 102 I C 0.061 176.190 176.117 0.020 0.000 1.012 102 I CA -0.213 61.099 61.300 0.020 0.000 1.195 102 I CB 1.535 39.541 38.000 0.009 0.000 1.350 102 I HN 0.604 nan 8.210 nan 0.000 0.464 103 E N 6.951 127.159 120.200 0.014 0.000 2.109 103 E HA 0.489 4.838 4.350 -0.002 0.000 0.278 103 E C -1.133 175.464 176.600 -0.005 0.000 0.954 103 E CA -0.657 55.753 56.400 0.016 0.000 0.779 103 E CB 0.930 30.641 29.700 0.018 0.000 1.093 103 E HN 0.446 nan 8.360 nan 0.000 0.401 104 I N 3.282 123.860 120.570 0.014 0.000 2.330 104 I HA 0.170 4.339 4.170 -0.002 0.000 0.289 104 I C -0.168 176.011 176.117 0.103 0.000 1.001 104 I CA -0.279 61.023 61.300 0.004 0.000 1.193 104 I CB 1.954 39.942 38.000 -0.020 0.000 1.345 104 I HN 0.312 nan 8.210 nan 0.000 0.461 105 S N 6.899 122.614 115.700 0.025 0.000 2.465 105 S HA 0.595 5.064 4.470 -0.002 0.000 0.279 105 S C -0.499 174.133 174.600 0.053 0.000 1.201 105 S CA -0.404 57.795 58.200 -0.001 0.000 1.053 105 S CB -0.009 63.159 63.200 -0.053 0.000 0.953 105 S HN 0.434 nan 8.310 nan 0.000 0.488 106 F N 0.627 120.545 119.950 -0.054 0.000 2.588 106 F HA 0.767 5.293 4.527 -0.002 0.000 0.314 106 F C -0.503 175.283 175.800 -0.023 0.000 1.069 106 F CA -1.073 56.903 58.000 -0.041 0.000 0.931 106 F CB 1.312 40.286 39.000 -0.043 0.000 1.260 106 F HN 0.310 nan 8.300 nan 0.000 0.465 107 E N 1.293 121.567 120.200 0.123 0.000 2.248 107 E HA 0.364 4.712 4.350 -0.002 0.000 0.267 107 E C -0.996 175.727 176.600 0.205 0.000 0.877 107 E CA -1.101 55.340 56.400 0.068 0.000 0.759 107 E CB 2.520 32.220 29.700 -0.000 0.000 1.182 107 E HN 0.821 nan 8.360 nan 0.000 0.418 108 T N -0.683 113.996 114.554 0.209 0.000 2.913 108 T HA 0.259 4.608 4.350 -0.002 0.000 0.287 108 T C 0.534 175.290 174.700 0.094 0.000 1.008 108 T CA -0.753 61.454 62.100 0.177 0.000 1.067 108 T CB 1.624 70.621 68.868 0.215 0.000 0.996 108 T HN 0.234 nan 8.240 nan 0.000 0.513 109 S N 1.801 117.545 115.700 0.074 0.000 2.576 109 S HA 0.260 4.729 4.470 -0.002 0.000 0.276 109 S C -1.434 173.184 174.600 0.029 0.000 1.339 109 S CA -1.559 56.660 58.200 0.032 0.000 1.039 109 S CB 0.240 63.457 63.200 0.028 0.000 0.902 109 S HN 0.594 nan 8.310 nan 0.000 0.516 110 P HA -0.022 nan 4.420 nan 0.000 0.221 110 P C 0.324 177.627 177.300 0.005 0.000 1.145 110 P CA 1.175 64.208 63.100 -0.113 0.000 0.795 110 P CB 0.142 31.740 31.700 -0.169 0.000 0.775 111 K N -0.603 119.804 120.400 0.011 0.000 2.437 111 K HA 0.142 4.461 4.320 -0.002 0.000 0.205 111 K C 0.435 177.039 176.600 0.006 0.000 1.026 111 K CA -0.093 56.199 56.287 0.008 0.000 1.153 111 K CB 0.055 32.551 32.500 -0.007 0.000 0.863 111 K HN 0.017 nan 8.250 nan 0.000 0.502 112 S N 1.584 117.307 115.700 0.039 0.000 2.626 112 S HA -0.061 4.408 4.470 -0.002 0.000 0.303 112 S C 1.265 175.818 174.600 -0.077 0.000 1.256 112 S CA -0.063 58.144 58.200 0.012 0.000 1.069 112 S CB 0.534 63.766 63.200 0.053 0.000 0.807 112 S HN 0.428 nan 8.310 nan 0.000 0.500 113 S N 3.846 119.494 115.700 -0.088 0.000 2.603 113 S HA 0.117 4.586 4.470 -0.002 0.000 0.229 113 S C 1.455 175.800 174.600 -0.426 0.000 0.972 113 S CA 0.275 58.340 58.200 -0.224 0.000 0.935 113 S CB -0.204 62.934 63.200 -0.103 0.000 0.769 113 S HN 0.919 nan 8.310 nan 0.000 0.536 114 A N 0.742 123.427 122.820 -0.224 0.000 2.095 114 A HA 0.562 4.881 4.320 -0.002 0.000 0.212 114 A C 0.672 178.134 177.584 -0.203 0.000 1.162 114 A CA 0.023 51.965 52.037 -0.158 0.000 0.753 114 A CB -0.031 18.954 19.000 -0.025 0.000 0.840 114 A HN 0.535 nan 8.150 nan 0.000 0.468 115 L N -0.722 120.327 121.223 -0.291 0.000 2.354 115 L HA 0.526 4.865 4.340 -0.002 0.000 0.269 115 L C -0.301 176.223 176.870 -0.577 0.000 1.005 115 L CA -0.558 54.019 54.840 -0.439 0.000 0.819 115 L CB 1.934 43.744 42.059 -0.415 0.000 1.311 115 L HN 0.212 nan 8.230 nan 0.000 0.423 116 Q N 1.122 120.440 119.800 -0.803 0.000 2.330 116 Q HA 0.368 4.707 4.340 -0.002 0.000 0.269 116 Q C -1.973 173.761 176.000 -0.443 0.000 1.022 116 Q CA -0.661 54.800 55.803 -0.570 0.000 0.796 116 Q CB 1.734 30.149 28.738 -0.539 0.000 1.271 116 Q HN 0.500 nan 8.270 nan 0.000 0.450 117 W N 4.426 125.674 121.300 -0.086 0.000 2.361 117 W HA 0.429 5.088 4.660 -0.002 0.000 0.309 117 W C -0.568 176.032 176.519 0.135 0.000 1.122 117 W CA -0.465 56.918 57.345 0.064 0.000 1.208 117 W CB 0.841 30.327 29.460 0.043 0.000 1.246 117 W HN 0.325 nan 8.180 nan 0.000 0.490 118 L N 3.861 125.347 121.223 0.437 0.000 2.329 118 L HA 0.464 4.803 4.340 -0.002 0.000 0.279 118 L C 0.741 177.796 176.870 0.308 0.000 1.014 118 L CA -0.810 54.227 54.840 0.328 0.000 0.814 118 L CB 1.377 43.620 42.059 0.308 0.000 1.257 118 L HN 0.480 nan 8.230 nan 0.000 0.424 119 T N -0.584 114.093 114.554 0.205 0.000 2.868 119 T HA 0.223 4.572 4.350 -0.002 0.000 0.292 119 T C -1.829 172.934 174.700 0.104 0.000 1.028 119 T CA -1.513 60.672 62.100 0.142 0.000 1.059 119 T CB 1.121 70.044 68.868 0.093 0.000 0.991 119 T HN 0.328 nan 8.240 nan 0.000 0.531 120 P HA -0.233 nan 4.420 nan 0.000 0.217 120 P C 1.623 178.948 177.300 0.042 0.000 1.158 120 P CA 1.483 64.604 63.100 0.035 0.000 0.887 120 P CB -0.060 31.632 31.700 -0.013 0.000 0.792 121 E N -0.168 120.053 120.200 0.035 0.000 2.409 121 E HA -0.199 4.150 4.350 -0.002 0.000 0.198 121 E C 1.480 178.106 176.600 0.043 0.000 1.024 121 E CA 0.979 57.397 56.400 0.031 0.000 0.861 121 E CB -0.782 28.930 29.700 0.021 0.000 0.788 121 E HN 0.461 nan 8.360 nan 0.000 0.521 122 Q N 1.056 120.893 119.800 0.061 0.000 2.392 122 Q HA 0.039 4.378 4.340 -0.002 0.000 0.203 122 Q C 0.929 176.961 176.000 0.053 0.000 0.917 122 Q CA 0.775 56.620 55.803 0.070 0.000 0.939 122 Q CB 0.668 29.466 28.738 0.100 0.000 1.063 122 Q HN 0.383 nan 8.270 nan 0.000 0.516 123 T N -3.952 110.632 114.554 0.050 0.000 2.892 123 T HA 0.320 4.669 4.350 -0.002 0.000 0.280 123 T C 1.078 175.793 174.700 0.025 0.000 1.004 123 T CA -0.496 61.620 62.100 0.025 0.000 0.950 123 T CB 1.509 70.424 68.868 0.079 0.000 1.309 123 T HN -0.172 nan 8.240 nan 0.000 0.592 124 S N -0.303 115.410 115.700 0.023 0.000 2.404 124 S HA 0.196 4.665 4.470 -0.002 0.000 0.223 124 S C 2.290 176.916 174.600 0.043 0.000 1.040 124 S CA 0.528 58.744 58.200 0.027 0.000 0.957 124 S CB -0.870 62.342 63.200 0.020 0.000 0.826 124 S HN 0.935 nan 8.310 nan 0.000 0.491 125 G N 1.366 110.206 108.800 0.068 0.000 2.443 125 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.219 125 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.219 125 G C 0.487 175.419 174.900 0.054 0.000 1.131 125 G CA 0.672 45.818 45.100 0.077 0.000 0.775 125 G HN 0.421 nan 8.290 nan 0.000 0.547 126 K N -0.822 119.606 120.400 0.047 0.000 3.349 126 K HA -0.193 4.126 4.320 -0.002 0.000 0.310 126 K C 0.737 177.327 176.600 -0.016 0.000 1.267 126 K CA 1.516 57.816 56.287 0.020 0.000 0.920 126 K CB -1.196 31.312 32.500 0.014 0.000 1.240 126 K HN 0.515 nan 8.250 nan 0.000 0.453 127 E N -0.414 119.764 120.200 -0.037 0.000 2.474 127 E HA 0.102 4.451 4.350 -0.002 0.000 0.215 127 E C 0.220 176.589 176.600 -0.385 0.000 0.867 127 E CA 0.158 56.446 56.400 -0.187 0.000 1.135 127 E CB 0.579 30.158 29.700 -0.202 0.000 1.147 127 E HN 0.344 nan 8.360 nan 0.000 0.534 128 H N 0.805 119.870 119.070 -0.008 0.000 2.690 128 H HA 0.322 4.877 4.556 -0.002 0.000 0.368 128 H C -2.218 173.071 175.328 -0.066 0.000 1.150 128 H CA -1.738 54.277 56.048 -0.055 0.000 1.174 128 H CB 2.328 32.068 29.762 -0.037 0.000 1.684 128 H HN -0.060 nan 8.280 nan 0.000 0.538 129 P HA 0.157 nan 4.420 nan 0.000 0.307 129 P C -1.050 176.252 177.300 0.003 0.000 1.306 129 P CA -0.129 62.888 63.100 -0.138 0.000 0.742 129 P CB 1.578 32.960 31.700 -0.531 0.000 1.349 130 Y N -1.691 118.676 120.300 0.112 0.000 2.565 130 Y HA 0.534 5.083 4.550 -0.002 0.000 0.330 130 Y C -1.507 174.656 175.900 0.439 0.000 1.150 130 Y CA -0.911 57.363 58.100 0.290 0.000 1.055 130 Y CB 1.506 40.091 38.460 0.207 0.000 1.337 130 Y HN 0.335 nan 8.280 nan 0.000 0.457 131 L N 6.523 127.899 121.223 0.254 0.000 2.455 131 L HA 0.836 5.175 4.340 -0.002 0.000 0.264 131 L C -2.087 174.802 176.870 0.031 0.000 0.968 131 L CA -0.615 54.177 54.840 -0.080 0.000 0.827 131 L CB 1.703 43.362 42.059 -0.666 0.000 1.317 131 L HN 0.481 nan 8.230 nan 0.000 0.407 132 F N 1.524 121.463 119.950 -0.019 0.000 2.599 132 F HA 0.904 5.430 4.527 -0.002 0.000 0.311 132 F C -0.650 175.193 175.800 0.072 0.000 1.076 132 F CA -0.533 57.525 58.000 0.097 0.000 0.937 132 F CB 1.391 40.578 39.000 0.311 0.000 1.282 132 F HN 0.607 nan 8.300 nan 0.000 0.460 133 S N 1.548 117.430 115.700 0.302 0.000 2.608 133 S HA 0.682 5.151 4.470 -0.002 0.000 0.291 133 S C -0.865 173.946 174.600 0.351 0.000 1.146 133 S CA -0.548 57.740 58.200 0.146 0.000 1.043 133 S CB 1.799 65.016 63.200 0.029 0.000 1.037 133 S HN 0.875 nan 8.310 nan 0.000 0.520 134 Q N 1.473 121.411 119.800 0.231 0.000 2.786 134 Q HA 0.423 4.762 4.340 -0.002 0.000 0.240 134 Q C -0.432 175.665 176.000 0.162 0.000 0.928 134 Q CA -0.480 55.469 55.803 0.245 0.000 0.721 134 Q CB 0.144 29.097 28.738 0.357 0.000 1.318 134 Q HN 0.810 nan 8.270 nan 0.000 0.474 135 C N 1.634 120.998 119.300 0.107 0.000 2.467 135 C HA 0.075 4.534 4.460 -0.002 0.000 0.279 135 C C 1.126 176.181 174.990 0.109 0.000 1.347 135 C CA 0.190 59.285 59.018 0.129 0.000 1.748 135 C CB -0.262 27.517 27.740 0.064 0.000 1.977 135 C HN 0.735 nan 8.230 nan 0.000 0.501 136 Q N 0.175 120.006 119.800 0.052 0.000 2.274 136 Q HA 0.289 4.628 4.340 -0.002 0.000 0.280 136 Q C 0.819 176.604 176.000 -0.358 0.000 1.047 136 Q CA 0.197 55.878 55.803 -0.204 0.000 0.907 136 Q CB 0.820 29.426 28.738 -0.221 0.000 1.171 136 Q HN 0.542 nan 8.270 nan 0.000 0.381 137 A N 4.819 127.196 122.820 -0.739 0.000 1.901 137 A HA 0.072 4.391 4.320 -0.002 0.000 0.210 137 A C 1.074 178.286 177.584 -0.620 0.000 1.208 137 A CA 0.650 51.973 52.037 -1.191 0.000 0.644 137 A CB 0.111 17.852 19.000 -2.097 0.000 0.863 137 A HN 0.822 nan 8.150 nan 0.000 0.454 138 I N -4.729 115.453 120.570 -0.647 0.000 2.998 138 I HA 0.468 4.637 4.170 -0.002 0.000 0.338 138 I C 0.063 175.965 176.117 -0.359 0.000 1.413 138 I CA -0.376 60.725 61.300 -0.333 0.000 0.880 138 I CB 0.273 38.148 38.000 -0.209 0.000 2.051 138 I HN 0.081 nan 8.210 nan 0.000 0.561 139 H N -0.138 118.909 119.070 -0.038 0.000 2.827 139 H HA 0.182 4.737 4.556 -0.002 0.000 0.269 139 H C 1.847 177.156 175.328 -0.032 0.000 1.031 139 H CA -0.007 56.023 56.048 -0.030 0.000 1.202 139 H CB 0.524 30.268 29.762 -0.031 0.000 1.511 139 H HN 0.692 nan 8.280 nan 0.000 0.517 140 C N 2.394 121.730 119.300 0.059 0.000 2.413 140 C HA -0.141 4.318 4.460 -0.002 0.000 0.277 140 C C 3.003 177.965 174.990 -0.048 0.000 1.265 140 C CA 1.336 60.350 59.018 -0.007 0.000 1.752 140 C CB -0.683 27.047 27.740 -0.016 0.000 1.998 140 C HN 0.641 nan 8.230 nan 0.000 0.489 141 R N 1.022 121.507 120.500 -0.026 0.000 2.193 141 R HA -0.020 4.319 4.340 -0.002 0.000 0.229 141 R C 1.738 178.013 176.300 -0.042 0.000 1.110 141 R CA 1.748 57.820 56.100 -0.046 0.000 0.988 141 R CB -0.609 29.678 30.300 -0.021 0.000 0.871 141 R HN 0.497 nan 8.270 nan 0.000 0.458 142 A N 0.462 123.282 122.820 -0.000 0.000 2.251 142 A HA 0.252 4.571 4.320 -0.002 0.000 0.209 142 A C 1.626 179.202 177.584 -0.012 0.000 1.187 142 A CA 0.072 52.116 52.037 0.012 0.000 0.823 142 A CB -0.037 18.996 19.000 0.055 0.000 0.846 142 A HN 0.343 nan 8.150 nan 0.000 0.486 143 I N -1.259 119.270 120.570 -0.068 0.000 3.443 143 I HA 0.205 4.374 4.170 -0.002 0.000 0.277 143 I C -0.135 175.782 176.117 -0.335 0.000 1.169 143 I CA 0.300 61.541 61.300 -0.099 0.000 1.419 143 I CB 0.489 38.435 38.000 -0.090 0.000 1.331 143 I HN 0.328 nan 8.210 nan 0.000 0.458 144 L N -2.679 118.294 121.223 -0.417 0.000 2.469 144 L HA 0.680 5.019 4.340 -0.002 0.000 0.256 144 L C -3.079 173.555 176.870 -0.392 0.000 1.006 144 L CA -2.115 52.296 54.840 -0.716 0.000 0.832 144 L CB 0.414 41.979 42.059 -0.823 0.000 1.421 144 L HN -0.280 nan 8.230 nan 0.000 0.410 145 P HA 0.368 nan 4.420 nan 0.000 0.271 145 P C -0.911 176.299 177.300 -0.149 0.000 1.226 145 P CA -0.264 62.724 63.100 -0.187 0.000 0.765 145 P CB 0.502 32.114 31.700 -0.147 0.000 0.835 146 C N 0.943 120.184 119.300 -0.098 0.000 3.306 146 C HA 0.366 4.825 4.460 -0.002 0.000 0.335 146 C C -0.700 174.268 174.990 -0.037 0.000 1.382 146 C CA -1.001 57.974 59.018 -0.072 0.000 1.254 146 C CB 0.924 28.611 27.740 -0.088 0.000 1.555 146 C HN 0.454 nan 8.230 nan 0.000 0.463 147 Q N 1.118 120.905 119.800 -0.022 0.000 2.409 147 Q HA 0.127 4.466 4.340 -0.002 0.000 0.240 147 Q C -0.265 175.742 176.000 0.011 0.000 1.226 147 Q CA 0.249 56.050 55.803 -0.003 0.000 0.895 147 Q CB 0.162 28.899 28.738 -0.001 0.000 1.491 147 Q HN 0.602 nan 8.270 nan 0.000 0.509 148 D N 2.440 122.853 120.400 0.023 0.000 2.848 148 D HA -0.015 4.624 4.640 -0.002 0.000 0.232 148 D C -0.742 175.626 176.300 0.113 0.000 1.107 148 D CA 0.380 54.416 54.000 0.060 0.000 1.020 148 D CB 0.015 40.842 40.800 0.045 0.000 1.148 148 D HN 0.316 nan 8.370 nan 0.000 0.453 149 T N -0.214 114.392 114.554 0.086 0.000 2.916 149 T HA 0.384 4.733 4.350 -0.002 0.000 0.298 149 T C -2.309 172.398 174.700 0.011 0.000 1.031 149 T CA -1.765 60.368 62.100 0.055 0.000 0.993 149 T CB 2.100 70.974 68.868 0.011 0.000 1.045 149 T HN -0.124 nan 8.240 nan 0.000 0.454 150 P HA 0.050 nan 4.420 nan 0.000 0.242 150 P C 1.103 178.330 177.300 -0.122 0.000 1.197 150 P CA 0.313 63.343 63.100 -0.116 0.000 0.765 150 P CB -0.070 31.353 31.700 -0.462 0.000 0.936 151 S N -1.819 113.815 115.700 -0.110 0.000 2.527 151 S HA 0.067 4.536 4.470 -0.002 0.000 0.222 151 S C 0.845 175.419 174.600 -0.044 0.000 0.985 151 S CA -0.048 58.102 58.200 -0.083 0.000 0.921 151 S CB -0.631 62.525 63.200 -0.073 0.000 0.772 151 S HN -0.073 nan 8.310 nan 0.000 0.529 152 V N 2.022 121.920 119.914 -0.027 0.000 2.435 152 V HA 0.481 4.600 4.120 -0.002 0.000 0.290 152 V C -0.270 175.822 176.094 -0.003 0.000 1.030 152 V CA -0.681 61.613 62.300 -0.010 0.000 0.881 152 V CB 1.697 33.517 31.823 -0.004 0.000 0.983 152 V HN 0.256 nan 8.190 nan 0.000 0.445 153 K N 5.144 125.547 120.400 0.005 0.000 2.316 153 K HA 0.845 5.164 4.320 -0.002 0.000 0.251 153 K C -1.395 175.222 176.600 0.027 0.000 0.934 153 K CA -0.707 55.591 56.287 0.018 0.000 0.802 153 K CB 2.480 34.999 32.500 0.032 0.000 1.171 153 K HN 0.636 nan 8.250 nan 0.000 0.426 154 L N -1.302 119.945 121.223 0.040 0.000 2.472 154 L HA 0.555 4.894 4.340 -0.002 0.000 0.260 154 L C -0.065 176.861 176.870 0.092 0.000 0.963 154 L CA -0.967 53.907 54.840 0.057 0.000 0.829 154 L CB 1.728 43.806 42.059 0.032 0.000 1.348 154 L HN 0.606 nan 8.230 nan 0.000 0.408 155 T N -0.893 113.732 114.554 0.117 0.000 2.816 155 T HA 0.651 5.000 4.350 -0.002 0.000 0.282 155 T C -0.598 174.120 174.700 0.031 0.000 0.993 155 T CA -0.153 62.026 62.100 0.131 0.000 0.994 155 T CB 1.026 70.013 68.868 0.199 0.000 1.025 155 T HN 0.991 nan 8.240 nan 0.000 0.529 156 Y N -1.542 118.666 120.300 -0.154 0.000 2.521 156 Y HA 0.605 5.154 4.550 -0.002 0.000 0.332 156 Y C -0.759 175.096 175.900 -0.075 0.000 1.121 156 Y CA -1.138 56.773 58.100 -0.314 0.000 1.037 156 Y CB 1.035 39.379 38.460 -0.193 0.000 1.330 156 Y HN 0.993 nan 8.280 nan 0.000 0.452 157 T N 1.294 115.869 114.554 0.036 0.000 2.823 157 T HA 0.946 5.295 4.350 -0.002 0.000 0.279 157 T C -0.556 174.355 174.700 0.352 0.000 0.998 157 T CA -0.194 61.984 62.100 0.131 0.000 0.994 157 T CB 1.420 70.351 68.868 0.103 0.000 0.960 157 T HN 1.435 nan 8.240 nan 0.000 0.448 158 A N 2.427 125.466 122.820 0.365 0.000 2.435 158 A HA 0.812 5.130 4.320 -0.002 0.000 0.304 158 A C -0.907 176.906 177.584 0.381 0.000 1.064 158 A CA -0.921 51.374 52.037 0.430 0.000 0.727 158 A CB 1.604 20.898 19.000 0.490 0.000 1.284 158 A HN 0.825 nan 8.150 nan 0.000 0.415 159 E N 0.140 120.524 120.200 0.306 0.000 2.283 159 E HA 0.460 4.809 4.350 -0.002 0.000 0.258 159 E C -1.343 175.377 176.600 0.199 0.000 0.893 159 E CA -0.321 56.213 56.400 0.222 0.000 0.798 159 E CB 2.193 31.995 29.700 0.170 0.000 1.242 159 E HN 0.728 nan 8.360 nan 0.000 0.414 160 V N 2.308 122.372 119.914 0.249 0.000 2.540 160 V HA 0.680 4.798 4.120 -0.002 0.000 0.302 160 V C -0.924 175.292 176.094 0.203 0.000 1.035 160 V CA -0.393 62.038 62.300 0.219 0.000 0.873 160 V CB 1.952 33.927 31.823 0.253 0.000 0.992 160 V HN 0.564 nan 8.190 nan 0.000 0.428 161 S N 5.354 121.135 115.700 0.135 0.000 2.457 161 S HA 0.773 5.242 4.470 -0.002 0.000 0.289 161 S C -0.549 174.139 174.600 0.146 0.000 1.163 161 S CA -0.023 58.249 58.200 0.120 0.000 1.078 161 S CB 0.821 64.060 63.200 0.066 0.000 0.987 161 S HN 1.826 nan 8.310 nan 0.000 0.482 162 V N 2.881 122.908 119.914 0.189 0.000 3.040 162 V HA 0.779 4.897 4.120 -0.002 0.000 0.312 162 V C -3.037 173.172 176.094 0.192 0.000 1.115 162 V CA -2.965 59.465 62.300 0.217 0.000 0.998 162 V CB 1.245 33.225 31.823 0.262 0.000 1.042 162 V HN 0.598 nan 8.190 nan 0.000 0.433 163 P HA 0.111 nan 4.420 nan 0.000 0.264 163 P C 0.654 178.030 177.300 0.126 0.000 1.183 163 P CA 0.181 63.373 63.100 0.155 0.000 0.763 163 P CB 0.525 32.329 31.700 0.174 0.000 0.807 164 K N 4.237 124.691 120.400 0.090 0.000 2.144 164 K HA -0.241 4.078 4.320 -0.002 0.000 0.209 164 K C 1.151 177.793 176.600 0.069 0.000 1.047 164 K CA 1.781 58.108 56.287 0.066 0.000 0.927 164 K CB -0.043 32.484 32.500 0.045 0.000 0.716 164 K HN 0.473 nan 8.250 nan 0.000 0.454 165 E N 0.696 120.928 120.200 0.053 0.000 2.403 165 E HA 0.044 4.393 4.350 -0.002 0.000 0.188 165 E C 0.012 176.548 176.600 -0.106 0.000 1.056 165 E CA 0.078 56.469 56.400 -0.015 0.000 0.892 165 E CB -0.068 29.633 29.700 0.002 0.000 1.049 165 E HN 0.351 nan 8.360 nan 0.000 0.465 166 L N 0.132 121.361 121.223 0.011 0.000 2.333 166 L HA 0.530 4.869 4.340 -0.002 0.000 0.263 166 L C -0.593 176.339 176.870 0.103 0.000 1.014 166 L CA -1.472 53.370 54.840 0.004 0.000 0.820 166 L CB 2.382 44.459 42.059 0.029 0.000 1.352 166 L HN -0.233 nan 8.230 nan 0.000 0.421 167 V N 0.802 120.700 119.914 -0.028 0.000 2.495 167 V HA 0.694 4.813 4.120 -0.002 0.000 0.298 167 V C 0.054 175.897 176.094 -0.418 0.000 1.031 167 V CA -0.630 61.528 62.300 -0.236 0.000 0.871 167 V CB 1.509 33.250 31.823 -0.137 0.000 0.988 167 V HN 0.821 nan 8.190 nan 0.000 0.432 168 A N 5.919 128.260 122.820 -0.799 0.000 2.305 168 A HA 0.931 5.250 4.320 -0.002 0.000 0.322 168 A C -0.816 176.561 177.584 -0.346 0.000 1.187 168 A CA -0.439 51.342 52.037 -0.427 0.000 0.825 168 A CB 0.630 19.572 19.000 -0.097 0.000 1.164 168 A HN 0.811 nan 8.150 nan 0.000 0.498 169 L N 2.164 123.170 121.223 -0.361 0.000 2.401 169 L HA 0.643 4.982 4.340 -0.002 0.000 0.266 169 L C -0.244 176.241 176.870 -0.642 0.000 0.991 169 L CA -0.184 54.375 54.840 -0.468 0.000 0.818 169 L CB 2.187 43.885 42.059 -0.602 0.000 1.321 169 L HN 0.730 nan 8.230 nan 0.000 0.413 170 M N 0.441 119.466 119.600 -0.958 0.000 2.691 170 M HA 0.322 4.801 4.480 -0.002 0.000 0.293 170 M C 0.060 176.172 176.300 -0.313 0.000 1.259 170 M CA -0.733 54.147 55.300 -0.701 0.000 0.827 170 M CB 2.564 34.534 32.600 -1.050 0.000 1.753 170 M HN 0.594 nan 8.290 nan 0.000 0.465 171 S N 0.497 116.121 115.700 -0.128 0.000 4.085 171 S HA 0.600 5.069 4.470 -0.002 0.000 0.189 171 S C -0.341 174.259 174.600 -0.000 0.000 1.392 171 S CA -0.279 57.886 58.200 -0.057 0.000 0.972 171 S CB -0.980 62.171 63.200 -0.081 0.000 1.482 171 S HN 0.703 nan 8.310 nan 0.000 0.446 172 A N 2.029 124.822 122.820 -0.045 0.000 2.536 172 A HA 0.632 4.950 4.320 -0.002 0.000 0.293 172 A C -0.905 176.730 177.584 0.085 0.000 1.119 172 A CA -0.973 51.043 52.037 -0.035 0.000 0.654 172 A CB 0.523 19.429 19.000 -0.157 0.000 1.291 172 A HN 0.406 nan 8.150 nan 0.000 0.439 173 I N 1.075 121.707 120.570 0.104 0.000 2.441 173 I HA 0.237 4.406 4.170 -0.002 0.000 0.287 173 I C 0.824 177.061 176.117 0.201 0.000 1.049 173 I CA -0.095 61.290 61.300 0.142 0.000 1.381 173 I CB 0.675 38.733 38.000 0.096 0.000 1.409 173 I HN 0.680 nan 8.210 nan 0.000 0.523 174 R N 3.409 124.031 120.500 0.204 0.000 2.458 174 R HA -0.068 4.271 4.340 -0.002 0.000 0.303 174 R C 0.433 176.742 176.300 0.015 0.000 1.013 174 R CA 0.308 56.482 56.100 0.124 0.000 1.026 174 R CB 0.122 30.506 30.300 0.140 0.000 0.948 174 R HN 0.502 nan 8.270 nan 0.000 0.417 175 D N 1.872 122.207 120.400 -0.108 0.000 2.363 175 D HA 0.179 4.818 4.640 -0.002 0.000 0.214 175 D C 0.335 176.586 176.300 -0.082 0.000 1.093 175 D CA 0.938 54.891 54.000 -0.078 0.000 0.837 175 D CB 0.460 41.210 40.800 -0.083 0.000 0.948 175 D HN 0.725 nan 8.370 nan 0.000 0.507 176 G N 0.582 109.334 108.800 -0.081 0.000 2.655 176 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.680 176 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.680 176 G C -0.874 173.960 174.900 -0.111 0.000 1.302 176 G CA -0.402 44.668 45.100 -0.050 0.000 0.872 176 G HN 0.325 nan 8.290 nan 0.000 0.540 177 E N -1.378 118.744 120.200 -0.131 0.000 2.266 177 E HA 0.805 5.154 4.350 -0.002 0.000 0.268 177 E C -0.673 175.803 176.600 -0.207 0.000 0.879 177 E CA -0.610 55.617 56.400 -0.288 0.000 0.762 177 E CB 2.324 31.761 29.700 -0.438 0.000 1.199 177 E HN 0.957 nan 8.360 nan 0.000 0.422 178 T N 0.220 114.640 114.554 -0.224 0.000 3.041 178 T HA 0.391 4.740 4.350 -0.002 0.000 0.321 178 T C -2.873 171.742 174.700 -0.141 0.000 1.184 178 T CA -1.843 60.172 62.100 -0.142 0.000 1.050 178 T CB 1.310 70.123 68.868 -0.092 0.000 1.159 178 T HN 0.234 nan 8.240 nan 0.000 0.469 179 P HA 0.159 nan 4.420 nan 0.000 0.267 179 P C -0.198 177.070 177.300 -0.053 0.000 1.200 179 P CA -0.251 62.803 63.100 -0.076 0.000 0.772 179 P CB 0.361 32.032 31.700 -0.049 0.000 0.855 180 D N 3.706 124.083 120.400 -0.038 0.000 2.531 180 D HA -0.043 4.596 4.640 -0.002 0.000 0.239 180 D C -1.056 175.235 176.300 -0.015 0.000 1.144 180 D CA -1.163 52.825 54.000 -0.020 0.000 0.869 180 D CB 0.539 41.336 40.800 -0.005 0.000 1.160 180 D HN 0.241 nan 8.370 nan 0.000 0.484 181 P HA -0.054 nan 4.420 nan 0.000 0.223 181 P C 0.135 177.432 177.300 -0.005 0.000 1.151 181 P CA 0.790 63.885 63.100 -0.008 0.000 0.787 181 P CB 0.607 32.304 31.700 -0.005 0.000 0.788 182 E N 1.274 121.472 120.200 -0.004 0.000 3.568 182 E HA 0.108 4.457 4.350 -0.002 0.000 0.213 182 E C -0.526 176.073 176.600 -0.001 0.000 1.197 182 E CA -0.152 56.247 56.400 -0.003 0.000 1.126 182 E CB 0.460 30.157 29.700 -0.004 0.000 1.285 182 E HN 0.403 nan 8.360 nan 0.000 0.418 183 D N 0.604 121.004 120.400 0.001 0.000 2.185 183 D HA 0.500 5.139 4.640 -0.002 0.000 0.247 183 D C -1.913 174.393 176.300 0.009 0.000 1.027 183 D CA -1.481 52.522 54.000 0.005 0.000 0.861 183 D CB 1.889 42.691 40.800 0.002 0.000 1.202 183 D HN -0.066 nan 8.370 nan 0.000 0.453 184 P HA 0.157 nan 4.420 nan 0.000 0.341 184 P C -0.167 177.148 177.300 0.025 0.000 1.332 184 P CA -0.671 62.442 63.100 0.022 0.000 0.769 184 P CB 0.158 31.876 31.700 0.030 0.000 1.726 185 S N -0.069 115.651 115.700 0.034 0.000 3.517 185 S HA 0.239 4.707 4.470 -0.002 0.000 0.284 185 S C -0.108 174.521 174.600 0.048 0.000 1.260 185 S CA -0.134 58.088 58.200 0.037 0.000 0.975 185 S CB -1.417 61.808 63.200 0.042 0.000 1.540 185 S HN 0.182 nan 8.310 nan 0.000 0.506 186 R N 1.869 122.390 120.500 0.036 0.000 2.836 186 R HA 0.523 4.862 4.340 -0.002 0.000 0.269 186 R C -1.081 175.225 176.300 0.011 0.000 1.010 186 R CA -0.911 55.216 56.100 0.044 0.000 0.930 186 R CB 1.747 32.077 30.300 0.050 0.000 1.218 186 R HN 0.276 nan 8.270 nan 0.000 0.473 187 K N 1.443 121.848 120.400 0.009 0.000 2.324 187 K HA 0.446 4.765 4.320 -0.002 0.000 0.253 187 K C -1.251 175.296 176.600 -0.088 0.000 0.932 187 K CA -0.652 55.577 56.287 -0.098 0.000 0.799 187 K CB 2.027 34.417 32.500 -0.183 0.000 1.154 187 K HN 0.426 nan 8.250 nan 0.000 0.425 188 I N 4.212 124.690 120.570 -0.154 0.000 2.388 188 I HA 0.225 4.394 4.170 -0.002 0.000 0.281 188 I C -1.213 174.816 176.117 -0.146 0.000 1.046 188 I CA -0.565 60.694 61.300 -0.069 0.000 1.187 188 I CB 0.173 38.160 38.000 -0.022 0.000 1.351 188 I HN 0.527 nan 8.210 nan 0.000 0.472 189 Y N 6.607 126.879 120.300 -0.048 0.000 2.359 189 Y HA 0.284 4.833 4.550 -0.002 0.000 0.330 189 Y C 0.320 176.007 175.900 -0.355 0.000 1.143 189 Y CA 0.030 58.000 58.100 -0.217 0.000 1.318 189 Y CB 0.729 39.078 38.460 -0.186 0.000 1.234 189 Y HN 0.373 nan 8.280 nan 0.000 0.522 190 K N 3.847 124.009 120.400 -0.396 0.000 2.164 190 K HA 0.639 4.958 4.320 -0.002 0.000 0.258 190 K C -1.613 174.585 176.600 -0.670 0.000 0.951 190 K CA -0.682 55.405 56.287 -0.333 0.000 0.844 190 K CB 1.588 34.000 32.500 -0.146 0.000 1.099 190 K HN 0.368 nan 8.250 nan 0.000 0.435 191 F N 1.837 121.830 119.950 0.071 0.000 2.588 191 F HA 0.524 5.050 4.527 -0.002 0.000 0.310 191 F C -0.353 175.415 175.800 -0.053 0.000 1.082 191 F CA -1.162 56.847 58.000 0.014 0.000 0.929 191 F CB 1.528 40.544 39.000 0.026 0.000 1.254 191 F HN 0.350 nan 8.300 nan 0.000 0.455 192 I N 0.477 121.092 120.570 0.074 0.000 2.534 192 I HA 0.657 4.826 4.170 -0.002 0.000 0.288 192 I C -1.327 174.692 176.117 -0.163 0.000 1.077 192 I CA -1.000 60.258 61.300 -0.069 0.000 1.051 192 I CB 2.096 40.082 38.000 -0.024 0.000 1.234 192 I HN 0.444 nan 8.210 nan 0.000 0.425 193 Q N 5.012 124.606 119.800 -0.345 0.000 2.381 193 Q HA 0.409 4.747 4.340 -0.002 0.000 0.263 193 Q C -0.215 175.715 176.000 -0.117 0.000 1.030 193 Q CA -0.337 55.303 55.803 -0.271 0.000 0.772 193 Q CB 1.747 30.168 28.738 -0.528 0.000 1.232 193 Q HN 0.682 nan 8.270 nan 0.000 0.476 194 K N 1.878 122.243 120.400 -0.058 0.000 2.365 194 K HA 0.125 4.444 4.320 -0.002 0.000 0.197 194 K C -0.124 176.428 176.600 -0.080 0.000 1.042 194 K CA 0.307 56.560 56.287 -0.057 0.000 0.987 194 K CB 0.569 33.025 32.500 -0.074 0.000 0.779 194 K HN 0.358 nan 8.250 nan 0.000 0.484 195 V N 4.101 123.978 119.914 -0.061 0.000 2.439 195 V HA 0.156 4.275 4.120 -0.002 0.000 0.282 195 V C -2.336 173.784 176.094 0.044 0.000 1.039 195 V CA -2.292 59.946 62.300 -0.103 0.000 0.913 195 V CB 1.139 32.768 31.823 -0.323 0.000 0.983 195 V HN 0.048 nan 8.190 nan 0.000 0.460 196 P HA 0.256 nan 4.420 nan 0.000 0.270 196 P C -0.649 176.737 177.300 0.144 0.000 1.242 196 P CA 0.276 63.419 63.100 0.072 0.000 0.768 196 P CB 0.355 32.067 31.700 0.020 0.000 0.820 197 I N 2.000 122.647 120.570 0.129 0.000 2.740 197 I HA 0.665 4.834 4.170 -0.002 0.000 0.303 197 I C -2.655 173.452 176.117 -0.016 0.000 1.044 197 I CA -3.668 57.678 61.300 0.078 0.000 1.064 197 I CB 2.269 40.311 38.000 0.070 0.000 1.249 197 I HN 0.027 nan 8.210 nan 0.000 0.433 198 P HA 0.009 nan 4.420 nan 0.000 0.269 198 P C 0.833 178.031 177.300 -0.169 0.000 1.209 198 P CA -0.308 62.729 63.100 -0.105 0.000 0.776 198 P CB 0.912 32.554 31.700 -0.097 0.000 0.876 199 C N 1.210 120.477 119.300 -0.054 0.000 2.437 199 C HA -0.103 4.356 4.460 -0.002 0.000 0.283 199 C C 2.526 177.483 174.990 -0.056 0.000 1.424 199 C CA 0.282 59.251 59.018 -0.081 0.000 1.782 199 C CB -2.596 25.114 27.740 -0.051 0.000 1.833 199 C HN 0.639 nan 8.230 nan 0.000 0.532 200 Y N 0.666 120.977 120.300 0.018 0.000 2.571 200 Y HA 0.288 4.837 4.550 -0.002 0.000 0.294 200 Y C 1.768 177.647 175.900 -0.035 0.000 1.141 200 Y CA 0.523 58.644 58.100 0.034 0.000 1.308 200 Y CB -0.799 37.779 38.460 0.196 0.000 1.002 200 Y HN 0.265 nan 8.280 nan 0.000 0.551 201 L N 1.079 121.996 121.223 -0.509 0.000 2.611 201 L HA 0.223 4.562 4.340 -0.002 0.000 0.229 201 L C 0.180 176.891 176.870 -0.265 0.000 1.137 201 L CA -0.124 54.456 54.840 -0.434 0.000 0.901 201 L CB -0.068 41.668 42.059 -0.539 0.000 1.098 201 L HN 0.183 nan 8.230 nan 0.000 0.456 202 I N 0.893 121.310 120.570 -0.255 0.000 2.471 202 I HA 0.279 4.448 4.170 -0.002 0.000 0.286 202 I C 0.376 176.348 176.117 -0.241 0.000 1.079 202 I CA 0.053 61.161 61.300 -0.320 0.000 1.398 202 I CB 0.926 38.658 38.000 -0.446 0.000 1.403 202 I HN 0.023 nan 8.210 nan 0.000 0.530 203 A N 7.030 129.718 122.820 -0.221 0.000 2.549 203 A HA 0.869 5.188 4.320 -0.002 0.000 0.297 203 A C -1.616 175.893 177.584 -0.124 0.000 1.061 203 A CA -0.491 51.428 52.037 -0.196 0.000 0.690 203 A CB 1.913 20.681 19.000 -0.386 0.000 1.287 203 A HN 0.595 nan 8.150 nan 0.000 0.402 204 L N 1.564 122.768 121.223 -0.032 0.000 2.455 204 L HA 0.858 5.197 4.340 -0.002 0.000 0.264 204 L C -1.587 175.313 176.870 0.050 0.000 0.968 204 L CA -0.561 54.248 54.840 -0.052 0.000 0.827 204 L CB 2.078 44.075 42.059 -0.103 0.000 1.317 204 L HN 0.999 nan 8.230 nan 0.000 0.407 205 V N 5.363 125.246 119.914 -0.051 0.000 2.789 205 V HA 0.850 4.969 4.120 -0.002 0.000 0.311 205 V C -1.583 174.361 176.094 -0.249 0.000 1.073 205 V CA -0.320 61.905 62.300 -0.125 0.000 0.921 205 V CB 2.419 34.121 31.823 -0.200 0.000 1.009 205 V HN 0.594 nan 8.190 nan 0.000 0.426 206 V N 5.854 125.584 119.914 -0.307 0.000 2.567 206 V HA 0.994 5.113 4.120 -0.002 0.000 0.298 206 V C 0.307 176.187 176.094 -0.358 0.000 1.047 206 V CA 0.447 62.617 62.300 -0.218 0.000 0.880 206 V CB 1.048 32.872 31.823 0.000 0.000 1.009 206 V HN 1.304 nan 8.190 nan 0.000 0.429 207 G N 2.655 111.240 108.800 -0.358 0.000 2.554 207 G HA2 0.625 4.584 3.960 -0.002 0.000 0.306 207 G HA3 0.625 4.584 3.960 -0.002 0.000 0.306 207 G C -0.760 174.073 174.900 -0.112 0.000 1.320 207 G CA -0.087 44.831 45.100 -0.304 0.000 0.800 207 G HN 1.049 nan 8.290 nan 0.000 0.481 208 A N 0.401 123.219 122.820 -0.004 0.000 3.026 208 A HA 0.580 4.899 4.320 -0.002 0.000 0.272 208 A C 0.180 177.808 177.584 0.073 0.000 1.782 208 A CA 0.035 52.056 52.037 -0.026 0.000 1.451 208 A CB -1.138 17.859 19.000 -0.005 0.000 1.081 208 A HN 0.467 nan 8.150 nan 0.000 0.611 209 L N 0.996 122.267 121.223 0.079 0.000 2.292 209 L HA 0.454 4.793 4.340 -0.002 0.000 0.284 209 L C 0.501 177.517 176.870 0.243 0.000 1.065 209 L CA -0.128 54.825 54.840 0.189 0.000 0.806 209 L CB 1.390 43.566 42.059 0.196 0.000 1.175 209 L HN 0.591 nan 8.230 nan 0.000 0.431 210 E N 0.965 121.282 120.200 0.196 0.000 2.277 210 E HA 0.548 4.897 4.350 -0.002 0.000 0.266 210 E C -1.178 175.349 176.600 -0.121 0.000 0.901 210 E CA -0.535 55.906 56.400 0.068 0.000 0.782 210 E CB 2.303 32.017 29.700 0.023 0.000 1.228 210 E HN 0.634 nan 8.360 nan 0.000 0.424 211 S N 1.999 117.439 115.700 -0.432 0.000 2.566 211 S HA 0.787 5.256 4.470 -0.002 0.000 0.298 211 S C -0.682 173.660 174.600 -0.430 0.000 1.083 211 S CA -0.962 56.759 58.200 -0.799 0.000 0.978 211 S CB 2.228 64.346 63.200 -1.804 0.000 1.073 211 S HN 0.429 nan 8.310 nan 0.000 0.491 212 R N 0.441 120.726 120.500 -0.358 0.000 2.673 212 R HA 0.399 4.738 4.340 -0.002 0.000 0.281 212 R C -1.284 174.920 176.300 -0.161 0.000 0.991 212 R CA -0.345 55.639 56.100 -0.193 0.000 0.896 212 R CB 1.877 32.117 30.300 -0.100 0.000 1.201 212 R HN 0.839 nan 8.270 nan 0.000 0.457 213 Q N 3.666 123.406 119.800 -0.100 0.000 2.279 213 Q HA 0.301 4.640 4.340 -0.002 0.000 0.256 213 Q C 0.254 176.249 176.000 -0.008 0.000 0.937 213 Q CA -0.044 55.729 55.803 -0.050 0.000 0.933 213 Q CB 0.933 29.653 28.738 -0.030 0.000 1.189 213 Q HN 0.748 nan 8.270 nan 0.000 0.417 214 I N -0.630 119.951 120.570 0.019 0.000 4.338 214 I HA 0.528 4.697 4.170 -0.002 0.000 0.329 214 I C 0.384 176.535 176.117 0.055 0.000 1.378 214 I CA -0.458 60.869 61.300 0.044 0.000 1.170 214 I CB 1.282 39.324 38.000 0.070 0.000 1.206 214 I HN 0.455 nan 8.210 nan 0.000 0.432 215 G N 1.202 110.036 108.800 0.057 0.000 2.673 215 G HA2 0.451 4.410 3.960 -0.002 0.000 0.292 215 G HA3 0.451 4.410 3.960 -0.002 0.000 0.292 215 G C -2.651 172.287 174.900 0.063 0.000 1.450 215 G CA -0.752 44.385 45.100 0.063 0.000 0.837 215 G HN -0.265 nan 8.290 nan 0.000 0.505 216 P HA -0.123 nan 4.420 nan 0.000 0.218 216 P C 0.862 178.212 177.300 0.083 0.000 1.146 216 P CA 1.097 64.235 63.100 0.063 0.000 0.813 216 P CB 0.198 31.933 31.700 0.058 0.000 0.778 217 R N -2.102 118.457 120.500 0.099 0.000 2.642 217 R HA 0.408 4.747 4.340 -0.002 0.000 0.435 217 R C -0.637 175.758 176.300 0.157 0.000 1.046 217 R CA -0.319 55.861 56.100 0.134 0.000 1.103 217 R CB -0.120 30.270 30.300 0.151 0.000 1.425 217 R HN -0.178 nan 8.270 nan 0.000 0.586 218 T N 1.456 116.087 114.554 0.129 0.000 2.928 218 T HA 0.486 4.835 4.350 -0.002 0.000 0.296 218 T C -1.299 173.451 174.700 0.083 0.000 1.000 218 T CA -0.504 61.675 62.100 0.132 0.000 0.989 218 T CB 1.916 70.877 68.868 0.155 0.000 1.005 218 T HN 0.016 nan 8.240 nan 0.000 0.442 219 L N 3.108 124.376 121.223 0.076 0.000 2.386 219 L HA 0.637 4.976 4.340 -0.002 0.000 0.271 219 L C -0.365 176.469 176.870 -0.060 0.000 0.993 219 L CA -0.857 53.952 54.840 -0.051 0.000 0.819 219 L CB 2.158 44.142 42.059 -0.126 0.000 1.294 219 L HN 0.464 nan 8.230 nan 0.000 0.414 220 V N 0.204 120.046 119.914 -0.120 0.000 2.432 220 V HA 0.364 4.483 4.120 -0.002 0.000 0.275 220 V C -0.902 175.079 176.094 -0.189 0.000 1.043 220 V CA -0.708 61.574 62.300 -0.029 0.000 0.925 220 V CB 0.401 32.278 31.823 0.090 0.000 0.985 220 V HN 0.617 nan 8.190 nan 0.000 0.466 221 W N 3.170 124.464 121.300 -0.010 0.000 2.573 221 W HA 0.749 5.407 4.660 -0.002 0.000 0.326 221 W C 0.374 176.877 176.519 -0.027 0.000 1.049 221 W CA 0.001 57.330 57.345 -0.027 0.000 1.220 221 W CB 1.979 31.398 29.460 -0.069 0.000 1.373 221 W HN 0.885 nan 8.180 nan 0.000 0.507 222 S N -0.129 115.701 115.700 0.218 0.000 2.663 222 S HA 0.304 4.773 4.470 -0.002 0.000 0.264 222 S C -1.063 173.627 174.600 0.149 0.000 1.112 222 S CA -1.351 56.939 58.200 0.150 0.000 0.823 222 S CB 1.086 64.342 63.200 0.094 0.000 1.111 222 S HN 0.481 nan 8.310 nan 0.000 0.476 223 E N 0.832 121.111 120.200 0.133 0.000 2.404 223 E HA 0.155 4.504 4.350 -0.002 0.000 0.261 223 E C 0.805 177.451 176.600 0.077 0.000 1.074 223 E CA -0.325 56.147 56.400 0.119 0.000 0.917 223 E CB 0.570 30.335 29.700 0.109 0.000 0.965 223 E HN 0.623 nan 8.360 nan 0.000 0.433 224 K N 1.696 122.138 120.400 0.070 0.000 2.127 224 K HA -0.243 4.076 4.320 -0.002 0.000 0.212 224 K C 1.463 178.082 176.600 0.032 0.000 1.050 224 K CA 1.989 58.303 56.287 0.046 0.000 0.929 224 K CB 0.114 32.642 32.500 0.048 0.000 0.715 224 K HN 0.461 nan 8.250 nan 0.000 0.457 225 E N -0.402 119.818 120.200 0.034 0.000 2.481 225 E HA -0.123 4.226 4.350 -0.002 0.000 0.195 225 E C 1.259 177.869 176.600 0.016 0.000 1.047 225 E CA 0.673 57.086 56.400 0.021 0.000 0.867 225 E CB 0.272 29.985 29.700 0.022 0.000 0.858 225 E HN 0.344 nan 8.360 nan 0.000 0.513 226 Q N 0.209 120.023 119.800 0.023 0.000 2.378 226 Q HA 0.153 4.492 4.340 -0.002 0.000 0.229 226 Q C 1.982 177.996 176.000 0.024 0.000 0.882 226 Q CA 0.102 55.918 55.803 0.023 0.000 0.936 226 Q CB 0.444 29.201 28.738 0.031 0.000 1.092 226 Q HN 0.090 nan 8.270 nan 0.000 0.535 227 V N 0.827 120.755 119.914 0.023 0.000 2.453 227 V HA -0.283 3.836 4.120 -0.002 0.000 0.252 227 V C 1.900 177.997 176.094 0.006 0.000 1.068 227 V CA 1.796 64.104 62.300 0.013 0.000 1.070 227 V CB -0.024 31.795 31.823 -0.007 0.000 0.664 227 V HN 0.360 nan 8.190 nan 0.000 0.461 228 E N -0.141 120.059 120.200 0.000 0.000 2.015 228 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 228 E C 2.347 178.946 176.600 -0.001 0.000 0.991 228 E CA 1.213 57.610 56.400 -0.004 0.000 0.802 228 E CB -0.301 29.390 29.700 -0.015 0.000 0.759 228 E HN 0.507 nan 8.360 nan 0.000 0.447 229 K N 0.475 120.865 120.400 -0.017 0.000 2.097 229 K HA -0.051 4.268 4.320 -0.002 0.000 0.206 229 K C 2.265 178.825 176.600 -0.066 0.000 1.049 229 K CA 1.075 57.345 56.287 -0.029 0.000 0.933 229 K CB -0.038 32.439 32.500 -0.039 0.000 0.717 229 K HN -0.023 nan 8.250 nan 0.000 0.442 230 S N 0.959 116.613 115.700 -0.077 0.000 2.355 230 S HA -0.138 4.330 4.470 -0.002 0.000 0.222 230 S C 2.149 176.681 174.600 -0.114 0.000 1.031 230 S CA 1.193 59.299 58.200 -0.157 0.000 0.993 230 S CB -0.233 63.029 63.200 0.105 0.000 0.859 230 S HN 0.422 nan 8.310 nan 0.000 0.453 231 A N 0.739 123.567 122.820 0.014 0.000 1.917 231 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 231 A C 2.001 179.612 177.584 0.044 0.000 1.182 231 A CA 1.858 53.925 52.037 0.050 0.000 0.633 231 A CB -0.951 18.074 19.000 0.042 0.000 0.819 231 A HN 0.622 nan 8.150 nan 0.000 0.448 232 Y N 0.187 120.433 120.300 -0.090 0.000 2.184 232 Y HA -0.094 4.455 4.550 -0.002 0.000 0.290 232 Y C 2.306 178.127 175.900 -0.133 0.000 1.129 232 Y CA 2.108 60.158 58.100 -0.084 0.000 1.144 232 Y CB -0.293 38.119 38.460 -0.079 0.000 0.995 232 Y HN 0.373 nan 8.280 nan 0.000 0.513 233 E N -0.095 119.949 120.200 -0.260 0.000 2.160 233 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 233 E C 0.676 177.020 176.600 -0.426 0.000 0.991 233 E CA 1.564 57.669 56.400 -0.492 0.000 0.810 233 E CB -0.326 28.877 29.700 -0.828 0.000 0.742 233 E HN 0.477 nan 8.360 nan 0.000 0.466 234 F N -0.308 119.641 119.950 -0.002 0.000 2.708 234 F HA 0.262 4.788 4.527 -0.002 0.000 0.300 234 F C 1.736 177.542 175.800 0.011 0.000 1.118 234 F CA 0.112 58.130 58.000 0.030 0.000 1.307 234 F CB -0.324 38.718 39.000 0.069 0.000 0.986 234 F HN -0.023 nan 8.300 nan 0.000 0.522 235 S N -0.284 115.446 115.700 0.050 0.000 2.419 235 S HA -0.235 4.233 4.470 -0.002 0.000 0.235 235 S C 1.351 175.982 174.600 0.053 0.000 1.019 235 S CA 1.393 59.606 58.200 0.022 0.000 0.982 235 S CB -0.521 62.630 63.200 -0.080 0.000 0.789 235 S HN 0.566 nan 8.310 nan 0.000 0.490 236 E N 0.973 121.215 120.200 0.069 0.000 2.512 236 E HA 0.045 4.394 4.350 -0.002 0.000 0.195 236 E C 1.415 178.063 176.600 0.080 0.000 1.083 236 E CA 0.611 57.049 56.400 0.064 0.000 0.873 236 E CB -0.387 29.359 29.700 0.076 0.000 0.897 236 E HN 0.551 nan 8.360 nan 0.000 0.514 237 T N 1.314 115.939 114.554 0.118 0.000 2.652 237 T HA -0.230 4.119 4.350 -0.002 0.000 0.267 237 T C 1.826 176.561 174.700 0.058 0.000 1.039 237 T CA 1.723 63.897 62.100 0.124 0.000 1.153 237 T CB -0.139 68.846 68.868 0.195 0.000 0.863 237 T HN 0.180 nan 8.240 nan 0.000 0.428 238 E N 1.496 121.729 120.200 0.056 0.000 2.077 238 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 238 E C 2.363 178.963 176.600 0.001 0.000 0.989 238 E CA 1.656 58.070 56.400 0.023 0.000 0.800 238 E CB -0.534 29.188 29.700 0.036 0.000 0.746 238 E HN 0.487 nan 8.360 nan 0.000 0.452 239 S N -0.668 115.035 115.700 0.004 0.000 2.399 239 S HA -0.175 4.294 4.470 -0.002 0.000 0.231 239 S C 2.057 176.641 174.600 -0.026 0.000 1.022 239 S CA 1.414 59.606 58.200 -0.014 0.000 0.983 239 S CB -0.304 62.883 63.200 -0.022 0.000 0.803 239 S HN 0.345 nan 8.310 nan 0.000 0.480 240 M N 0.311 119.902 119.600 -0.016 0.000 2.200 240 M HA 0.134 4.613 4.480 -0.002 0.000 0.265 240 M C 2.179 178.454 176.300 -0.041 0.000 1.066 240 M CA 1.035 56.323 55.300 -0.020 0.000 1.127 240 M CB -0.400 32.208 32.600 0.013 0.000 1.379 240 M HN 0.324 nan 8.290 nan 0.000 0.420 241 L N -0.006 121.176 121.223 -0.069 0.000 2.046 241 L HA -0.247 4.092 4.340 -0.002 0.000 0.208 241 L C 2.549 179.410 176.870 -0.015 0.000 1.077 241 L CA 1.433 56.216 54.840 -0.095 0.000 0.747 241 L CB -0.460 41.483 42.059 -0.193 0.000 0.896 241 L HN 0.256 nan 8.230 nan 0.000 0.432 242 K N 0.077 120.466 120.400 -0.017 0.000 2.026 242 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 242 K C 2.067 178.655 176.600 -0.021 0.000 1.048 242 K CA 1.481 57.767 56.287 -0.001 0.000 0.929 242 K CB -0.145 32.353 32.500 -0.003 0.000 0.713 242 K HN 0.231 nan 8.250 nan 0.000 0.439 243 I N 0.610 121.155 120.570 -0.041 0.000 2.252 243 I HA -0.252 3.916 4.170 -0.002 0.000 0.245 243 I C 2.372 178.419 176.117 -0.116 0.000 1.102 243 I CA 1.078 62.340 61.300 -0.062 0.000 1.385 243 I CB -0.266 37.702 38.000 -0.053 0.000 1.064 243 I HN 0.149 nan 8.210 nan 0.000 0.414 244 A N 0.140 122.876 122.820 -0.139 0.000 1.972 244 A HA -0.225 4.094 4.320 -0.002 0.000 0.219 244 A C 2.234 179.468 177.584 -0.584 0.000 1.169 244 A CA 1.624 53.457 52.037 -0.340 0.000 0.635 244 A CB -0.535 18.333 19.000 -0.221 0.000 0.810 244 A HN 0.443 nan 8.150 nan 0.000 0.446 245 E N -0.842 119.245 120.200 -0.188 0.000 2.150 245 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 245 E C 1.562 178.109 176.600 -0.088 0.000 0.985 245 E CA 1.174 57.573 56.400 -0.001 0.000 0.814 245 E CB -0.124 29.684 29.700 0.179 0.000 0.752 245 E HN 0.750 nan 8.360 nan 0.000 0.466 246 D N -0.321 120.017 120.400 -0.103 0.000 2.183 246 D HA -0.126 4.513 4.640 -0.002 0.000 0.203 246 D C 1.658 177.879 176.300 -0.130 0.000 0.969 246 D CA 0.572 54.522 54.000 -0.084 0.000 0.842 246 D CB 0.267 41.031 40.800 -0.060 0.000 0.957 246 D HN -0.003 nan 8.370 nan 0.000 0.484 247 L N -0.492 120.602 121.223 -0.214 0.000 2.127 247 L HA 0.273 4.612 4.340 -0.002 0.000 0.203 247 L C 2.342 179.045 176.870 -0.279 0.000 1.080 247 L CA 1.648 56.356 54.840 -0.221 0.000 0.768 247 L CB -0.930 40.996 42.059 -0.222 0.000 0.924 247 L HN 0.216 nan 8.230 nan 0.000 0.444 248 G N -2.088 106.394 108.800 -0.530 0.000 3.192 248 G HA2 0.465 4.424 3.960 -0.002 0.000 0.239 248 G HA3 0.465 4.424 3.960 -0.002 0.000 0.239 248 G C 0.667 175.382 174.900 -0.308 0.000 1.084 248 G CA 0.487 45.215 45.100 -0.621 0.000 0.784 248 G HN 0.631 nan 8.290 nan 0.000 0.540 249 G N -0.072 108.649 108.800 -0.131 0.000 2.631 249 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.504 249 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.504 249 G C -3.084 172.021 174.900 0.342 0.000 1.306 249 G CA -0.737 44.424 45.100 0.101 0.000 0.897 249 G HN 0.190 nan 8.290 nan 0.000 0.520 250 P HA 0.321 nan 4.420 nan 0.000 0.268 250 P C -0.623 176.922 177.300 0.408 0.000 1.205 250 P CA -0.054 63.233 63.100 0.312 0.000 0.771 250 P CB 0.329 32.119 31.700 0.149 0.000 0.858 251 Y N 3.889 124.359 120.300 0.284 0.000 2.531 251 Y HA 0.181 4.730 4.550 -0.002 0.000 0.347 251 Y C 1.194 177.061 175.900 -0.056 0.000 1.024 251 Y CA -0.030 58.113 58.100 0.071 0.000 1.306 251 Y CB 0.307 38.871 38.460 0.175 0.000 1.149 251 Y HN 0.194 nan 8.280 nan 0.000 0.527 252 V N 2.924 122.424 119.914 -0.691 0.000 3.647 252 V HA 0.020 4.139 4.120 -0.002 0.000 0.279 252 V C 0.660 176.293 176.094 -0.768 0.000 1.314 252 V CA 0.201 62.102 62.300 -0.666 0.000 1.125 252 V CB -0.759 30.647 31.823 -0.696 0.000 0.907 252 V HN 0.831 nan 8.190 nan 0.000 0.434 253 W N 1.187 122.050 121.300 -0.729 0.000 3.256 253 W HA 0.618 5.278 4.660 -0.001 0.000 0.269 253 W C 2.049 178.497 176.519 -0.119 0.000 1.310 253 W CA 0.669 57.746 57.345 -0.447 0.000 1.673 253 W CB -0.117 29.017 29.460 -0.544 0.000 1.115 253 W HN 0.448 nan 8.180 nan 0.000 0.686 254 G N 0.415 109.299 108.800 0.140 0.000 2.990 254 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.225 254 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.225 254 G C 0.339 175.458 174.900 0.366 0.000 1.304 254 G CA 0.870 46.107 45.100 0.230 0.000 0.816 254 G HN 0.315 nan 8.290 nan 0.000 0.528 255 Q N -1.041 119.020 119.800 0.434 0.000 2.372 255 Q HA 0.704 5.043 4.340 -0.002 0.000 0.273 255 Q C -1.703 174.596 176.000 0.499 0.000 1.078 255 Q CA -0.993 55.041 55.803 0.385 0.000 0.806 255 Q CB 1.708 30.600 28.738 0.257 0.000 1.332 255 Q HN 0.562 nan 8.270 nan 0.000 0.435 256 Y N 2.871 123.305 120.300 0.225 0.000 2.805 256 Y HA 0.430 4.979 4.550 -0.002 0.000 0.339 256 Y C -1.335 174.640 175.900 0.125 0.000 1.012 256 Y CA -0.784 57.407 58.100 0.150 0.000 1.262 256 Y CB 0.765 39.195 38.460 -0.050 0.000 1.100 256 Y HN 0.652 nan 8.280 nan 0.000 0.559 257 D N 4.032 124.348 120.400 -0.139 0.000 2.253 257 D HA 0.456 5.095 4.640 -0.002 0.000 0.249 257 D C -0.767 175.390 176.300 -0.239 0.000 1.049 257 D CA -0.004 53.969 54.000 -0.045 0.000 0.929 257 D CB 1.802 42.722 40.800 0.201 0.000 1.176 257 D HN 0.510 nan 8.370 nan 0.000 0.437 258 L N 1.527 122.706 121.223 -0.075 0.000 2.334 258 L HA 0.516 4.855 4.340 -0.002 0.000 0.276 258 L C -0.856 176.028 176.870 0.023 0.000 1.014 258 L CA -1.080 53.687 54.840 -0.123 0.000 0.815 258 L CB 1.584 43.542 42.059 -0.168 0.000 1.268 258 L HN 0.133 nan 8.230 nan 0.000 0.428 259 L N 3.682 124.848 121.223 -0.096 0.000 2.381 259 L HA 0.580 4.919 4.340 -0.002 0.000 0.274 259 L C -0.997 175.730 176.870 -0.239 0.000 0.988 259 L CA -0.331 54.420 54.840 -0.147 0.000 0.824 259 L CB 1.952 43.764 42.059 -0.410 0.000 1.263 259 L HN 0.244 nan 8.230 nan 0.000 0.410 260 V N 6.463 126.316 119.914 -0.102 0.000 2.348 260 V HA 0.366 4.485 4.120 -0.002 0.000 0.270 260 V C 0.453 176.442 176.094 -0.175 0.000 1.037 260 V CA -0.345 61.903 62.300 -0.087 0.000 0.872 260 V CB 0.834 32.713 31.823 0.094 0.000 1.002 260 V HN 0.685 nan 8.190 nan 0.000 0.464 261 L N 7.284 128.304 121.223 -0.338 0.000 2.488 261 L HA 0.490 4.829 4.340 -0.002 0.000 0.249 261 L C -2.008 174.671 176.870 -0.318 0.000 1.151 261 L CA -1.470 53.111 54.840 -0.431 0.000 0.806 261 L CB 0.241 41.839 42.059 -0.769 0.000 1.261 261 L HN 0.405 nan 8.230 nan 0.000 0.484 262 P HA 0.091 nan 4.420 nan 0.000 0.270 262 P C -2.184 175.062 177.300 -0.089 0.000 1.223 262 P CA -0.971 61.976 63.100 -0.255 0.000 0.785 262 P CB -0.057 31.470 31.700 -0.288 0.000 0.923 263 P HA -0.175 nan 4.420 nan 0.000 0.220 263 P C 1.190 178.538 177.300 0.080 0.000 1.144 263 P CA 1.531 64.658 63.100 0.045 0.000 0.800 263 P CB -0.318 31.412 31.700 0.051 0.000 0.772 264 S N -2.057 113.709 115.700 0.110 0.000 2.562 264 S HA -0.041 4.428 4.470 -0.002 0.000 0.221 264 S C 0.565 175.266 174.600 0.168 0.000 0.975 264 S CA -0.476 57.823 58.200 0.165 0.000 0.918 264 S CB -1.321 62.032 63.200 0.255 0.000 0.772 264 S HN -0.032 nan 8.310 nan 0.000 0.531 265 F N 4.206 124.108 119.950 -0.080 0.000 2.612 265 F HA 0.258 4.784 4.527 -0.002 0.000 0.389 265 F C -1.923 173.775 175.800 -0.169 0.000 1.055 265 F CA -2.055 55.834 58.000 -0.185 0.000 1.232 265 F CB 0.800 39.608 39.000 -0.319 0.000 1.044 265 F HN 0.059 nan 8.300 nan 0.000 0.560 266 P HA -0.017 nan 4.420 nan 0.000 0.236 266 P C -1.153 175.437 177.300 -1.184 0.000 1.177 266 P CA 1.252 63.742 63.100 -1.016 0.000 0.773 266 P CB 0.074 31.010 31.700 -1.273 0.000 0.878 267 Y N -2.470 117.343 120.300 -0.812 0.000 2.633 267 Y HA 0.568 5.117 4.550 -0.002 0.000 0.339 267 Y C 2.071 177.952 175.900 -0.032 0.000 1.045 267 Y CA -0.789 57.089 58.100 -0.370 0.000 1.098 267 Y CB 0.141 38.431 38.460 -0.283 0.000 1.296 267 Y HN -0.336 nan 8.280 nan 0.000 0.494 268 G N -0.072 108.831 108.800 0.171 0.000 2.446 268 G HA2 0.274 4.233 3.960 -0.002 0.000 0.217 268 G HA3 0.274 4.233 3.960 -0.002 0.000 0.217 268 G C 0.415 175.496 174.900 0.302 0.000 1.168 268 G CA 1.011 46.205 45.100 0.156 0.000 0.771 268 G HN 0.957 nan 8.290 nan 0.000 0.551 269 G N -1.946 107.077 108.800 0.372 0.000 2.649 269 G HA2 0.533 4.492 3.960 -0.002 0.000 0.290 269 G HA3 0.533 4.492 3.960 -0.002 0.000 0.290 269 G C -1.761 173.398 174.900 0.432 0.000 1.426 269 G CA -0.642 44.703 45.100 0.408 0.000 0.794 269 G HN 0.334 nan 8.290 nan 0.000 0.483 270 M N 1.375 121.197 119.600 0.371 0.000 2.224 270 M HA 0.355 4.834 4.480 -0.002 0.000 0.281 270 M C 0.107 176.464 176.300 0.095 0.000 1.025 270 M CA -0.987 54.442 55.300 0.214 0.000 0.954 270 M CB 1.915 34.651 32.600 0.228 0.000 1.639 270 M HN 0.557 nan 8.290 nan 0.000 0.461 271 E N 2.702 122.938 120.200 0.060 0.000 2.528 271 E HA 0.020 4.369 4.350 -0.002 0.000 0.237 271 E C -1.096 175.425 176.600 -0.131 0.000 1.408 271 E CA 0.068 56.485 56.400 0.029 0.000 1.571 271 E CB -1.131 28.579 29.700 0.017 0.000 1.395 271 E HN 0.827 nan 8.360 nan 0.000 0.438 272 N N 3.850 122.435 118.700 -0.192 0.000 2.414 272 N HA 0.027 4.766 4.740 -0.002 0.000 0.268 272 N C -2.326 173.025 175.510 -0.265 0.000 1.286 272 N CA -0.938 51.937 53.050 -0.291 0.000 0.896 272 N CB 0.425 38.633 38.487 -0.465 0.000 1.093 272 N HN 0.238 nan 8.380 nan 0.000 0.480 273 P HA -0.083 nan 4.420 nan 0.000 0.264 273 P C 0.186 177.339 177.300 -0.245 0.000 1.193 273 P CA 0.039 62.813 63.100 -0.543 0.000 0.763 273 P CB 0.520 31.749 31.700 -0.786 0.000 0.810 274 C N 1.068 120.290 119.300 -0.131 0.000 5.824 274 C HA -0.208 4.251 4.460 -0.002 0.000 0.298 274 C C 0.428 175.395 174.990 -0.039 0.000 2.179 274 C CA 0.598 59.640 59.018 0.039 0.000 1.933 274 C CB -2.354 25.430 27.740 0.072 0.000 2.949 274 C HN 0.642 nan 8.230 nan 0.000 0.415 275 L N 1.245 122.407 121.223 -0.103 0.000 2.563 275 L HA 0.517 4.856 4.340 -0.002 0.000 0.259 275 L C -0.073 176.788 176.870 -0.015 0.000 1.034 275 L CA 0.411 55.205 54.840 -0.077 0.000 0.899 275 L CB 1.013 43.070 42.059 -0.002 0.000 1.159 275 L HN 0.186 nan 8.230 nan 0.000 0.456 276 T N 4.368 118.820 114.554 -0.170 0.000 2.834 276 T HA 0.332 4.681 4.350 -0.002 0.000 0.298 276 T C -0.277 174.505 174.700 0.137 0.000 0.966 276 T CA 0.516 62.595 62.100 -0.035 0.000 1.141 276 T CB -0.132 68.662 68.868 -0.123 0.000 0.905 276 T HN 0.162 nan 8.240 nan 0.000 0.535 277 F N 4.029 123.870 119.950 -0.182 0.000 2.404 277 F HA 0.499 5.025 4.527 -0.002 0.000 0.345 277 F C 0.554 176.152 175.800 -0.336 0.000 1.110 277 F CA -1.360 56.429 58.000 -0.352 0.000 1.130 277 F CB 0.748 39.475 39.000 -0.455 0.000 1.129 277 F HN 0.263 nan 8.300 nan 0.000 0.500 278 V N -0.112 119.632 119.914 -0.282 0.000 2.914 278 V HA 0.687 4.806 4.120 -0.002 0.000 0.314 278 V C -0.209 175.783 176.094 -0.170 0.000 1.084 278 V CA -0.865 61.351 62.300 -0.140 0.000 0.963 278 V CB 1.429 33.177 31.823 -0.125 0.000 1.025 278 V HN 0.720 nan 8.190 nan 0.000 0.432 279 T N 2.720 117.333 114.554 0.098 0.000 2.913 279 T HA 0.423 4.772 4.350 -0.002 0.000 0.297 279 T C -1.172 173.605 174.700 0.128 0.000 1.029 279 T CA -1.015 61.179 62.100 0.157 0.000 1.104 279 T CB 1.292 70.302 68.868 0.237 0.000 0.964 279 T HN 0.830 nan 8.240 nan 0.000 0.532 280 P HA -0.012 nan 4.420 nan 0.000 0.230 280 P C 1.305 178.686 177.300 0.135 0.000 1.158 280 P CA 0.784 63.948 63.100 0.107 0.000 0.769 280 P CB -0.382 31.348 31.700 0.050 0.000 0.807 281 T N -2.986 111.668 114.554 0.167 0.000 3.098 281 T HA -0.009 4.339 4.350 -0.002 0.000 0.266 281 T C 1.748 176.577 174.700 0.215 0.000 1.145 281 T CA 0.434 62.656 62.100 0.204 0.000 1.092 281 T CB -1.102 67.967 68.868 0.335 0.000 0.908 281 T HN 0.075 nan 8.240 nan 0.000 0.526 282 L N 0.080 121.442 121.223 0.232 0.000 2.465 282 L HA 0.237 4.575 4.340 -0.002 0.000 0.224 282 L C 1.114 178.097 176.870 0.188 0.000 1.145 282 L CA 0.475 55.474 54.840 0.265 0.000 0.834 282 L CB -0.478 41.823 42.059 0.404 0.000 0.944 282 L HN 0.325 nan 8.230 nan 0.000 0.451 283 L N 0.733 122.030 121.223 0.124 0.000 2.437 283 L HA 0.128 4.467 4.340 -0.002 0.000 0.243 283 L C 1.672 178.561 176.870 0.033 0.000 1.346 283 L CA -0.446 54.411 54.840 0.028 0.000 1.233 283 L CB -0.054 42.013 42.059 0.013 0.000 1.436 283 L HN 0.091 nan 8.230 nan 0.000 0.416 284 A N 0.884 123.732 122.820 0.047 0.000 2.067 284 A HA 0.208 4.527 4.320 -0.002 0.000 0.217 284 A C 1.843 179.445 177.584 0.030 0.000 1.156 284 A CA 0.957 53.017 52.037 0.039 0.000 0.683 284 A CB -0.140 18.887 19.000 0.045 0.000 0.808 284 A HN 0.771 nan 8.150 nan 0.000 0.455 285 G N -0.359 108.472 108.800 0.052 0.000 2.141 285 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.231 285 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.231 285 G C 0.032 175.035 174.900 0.172 0.000 0.984 285 G CA 0.983 46.129 45.100 0.077 0.000 0.660 285 G HN 1.022 nan 8.290 nan 0.000 0.525 286 D N -1.176 119.320 120.400 0.159 0.000 2.530 286 D HA 0.160 4.799 4.640 -0.002 0.000 0.290 286 D C 0.899 177.233 176.300 0.056 0.000 1.398 286 D CA 0.366 54.446 54.000 0.133 0.000 0.848 286 D CB -0.632 40.192 40.800 0.039 0.000 1.279 286 D HN 0.428 nan 8.370 nan 0.000 0.483 287 K N -0.139 120.284 120.400 0.038 0.000 3.407 287 K HA -0.219 4.100 4.320 -0.002 0.000 0.312 287 K C 1.105 177.770 176.600 0.107 0.000 1.302 287 K CA 1.130 57.435 56.287 0.030 0.000 0.931 287 K CB -2.171 30.313 32.500 -0.027 0.000 1.257 287 K HN 0.340 nan 8.250 nan 0.000 0.454 288 S N 0.196 115.943 115.700 0.079 0.000 2.515 288 S HA 0.008 4.477 4.470 -0.002 0.000 0.231 288 S C 1.195 175.959 174.600 0.274 0.000 0.987 288 S CA 0.376 58.635 58.200 0.099 0.000 0.936 288 S CB 0.042 63.154 63.200 -0.148 0.000 0.766 288 S HN 0.387 nan 8.310 nan 0.000 0.528 289 L N 2.391 123.755 121.223 0.234 0.000 2.928 289 L HA 0.298 4.637 4.340 -0.002 0.000 0.246 289 L C 1.846 178.893 176.870 0.296 0.000 1.239 289 L CA 0.239 55.241 54.840 0.270 0.000 1.035 289 L CB -0.085 42.116 42.059 0.237 0.000 1.360 289 L HN 0.447 nan 8.230 nan 0.000 0.529 290 S N -0.734 115.153 115.700 0.312 0.000 2.561 290 S HA -0.135 4.334 4.470 -0.002 0.000 0.225 290 S C 1.726 176.500 174.600 0.291 0.000 0.977 290 S CA 0.632 59.025 58.200 0.322 0.000 0.926 290 S CB -0.391 62.999 63.200 0.316 0.000 0.769 290 S HN 0.657 nan 8.310 nan 0.000 0.533 291 N N 2.134 121.007 118.700 0.287 0.000 2.272 291 N HA -0.112 4.627 4.740 -0.002 0.000 0.185 291 N C 1.475 177.126 175.510 0.235 0.000 1.014 291 N CA 1.401 54.601 53.050 0.249 0.000 0.870 291 N CB -0.763 37.850 38.487 0.210 0.000 0.975 291 N HN 0.427 nan 8.380 nan 0.000 0.433 292 V N 1.485 121.534 119.914 0.225 0.000 2.427 292 V HA -0.139 3.980 4.120 -0.002 0.000 0.248 292 V C 2.560 178.801 176.094 0.246 0.000 1.051 292 V CA 0.856 63.285 62.300 0.214 0.000 1.048 292 V CB -0.377 31.552 31.823 0.176 0.000 0.666 292 V HN 0.209 nan 8.190 nan 0.000 0.456 293 I N 0.923 121.620 120.570 0.211 0.000 2.202 293 I HA -0.178 3.991 4.170 -0.002 0.000 0.242 293 I C 2.779 179.023 176.117 0.212 0.000 1.091 293 I CA 1.865 63.277 61.300 0.187 0.000 1.368 293 I CB -1.780 36.312 38.000 0.153 0.000 1.058 293 I HN 0.301 nan 8.210 nan 0.000 0.410 294 A N 0.284 123.225 122.820 0.202 0.000 1.917 294 A HA -0.307 4.012 4.320 -0.002 0.000 0.219 294 A C 2.311 180.007 177.584 0.186 0.000 1.182 294 A CA 2.286 54.424 52.037 0.168 0.000 0.633 294 A CB -1.208 17.893 19.000 0.168 0.000 0.819 294 A HN 0.569 nan 8.150 nan 0.000 0.448 295 H N -0.261 118.894 119.070 0.143 0.000 2.267 295 H HA -0.124 4.431 4.556 -0.002 0.000 0.297 295 H C 2.046 177.474 175.328 0.166 0.000 1.080 295 H CA 2.069 58.196 56.048 0.131 0.000 1.278 295 H CB 0.063 29.925 29.762 0.167 0.000 1.365 295 H HN 0.394 nan 8.280 nan 0.000 0.489 296 E N 0.380 120.817 120.200 0.394 0.000 2.110 296 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 296 E C 2.590 179.393 176.600 0.339 0.000 0.988 296 E CA 0.949 57.600 56.400 0.418 0.000 0.804 296 E CB -0.334 29.610 29.700 0.408 0.000 0.745 296 E HN 0.597 nan 8.360 nan 0.000 0.458 297 I N 1.130 121.834 120.570 0.223 0.000 2.163 297 I HA -0.284 3.885 4.170 -0.002 0.000 0.243 297 I C 2.220 178.521 176.117 0.307 0.000 1.085 297 I CA 1.168 62.492 61.300 0.041 0.000 1.347 297 I CB -0.123 37.816 38.000 -0.103 0.000 1.044 297 I HN -0.033 nan 8.210 nan 0.000 0.408 298 S N -0.799 115.046 115.700 0.243 0.000 2.419 298 S HA -0.196 4.272 4.470 -0.002 0.000 0.233 298 S C 1.870 176.673 174.600 0.339 0.000 1.016 298 S CA 0.828 59.198 58.200 0.283 0.000 0.974 298 S CB -0.449 62.780 63.200 0.048 0.000 0.786 298 S HN 0.430 nan 8.310 nan 0.000 0.492 299 H N 1.511 120.698 119.070 0.194 0.000 2.518 299 H HA 0.092 4.647 4.556 -0.002 0.000 0.289 299 H C 2.009 177.399 175.328 0.104 0.000 1.051 299 H CA 0.888 57.012 56.048 0.127 0.000 1.280 299 H CB -0.289 29.520 29.762 0.078 0.000 1.380 299 H HN 0.322 nan 8.280 nan 0.000 0.566 300 S N -0.471 115.352 115.700 0.206 0.000 2.537 300 S HA -0.113 4.356 4.470 -0.002 0.000 0.240 300 S C 1.439 175.926 174.600 -0.189 0.000 0.981 300 S CA 0.516 58.627 58.200 -0.147 0.000 0.948 300 S CB 0.042 63.035 63.200 -0.344 0.000 0.759 300 S HN 0.536 nan 8.310 nan 0.000 0.531 301 W N 1.043 122.466 121.300 0.205 0.000 4.019 301 W HA 0.134 4.793 4.660 -0.002 0.000 0.212 301 W C 0.460 177.022 176.519 0.071 0.000 0.900 301 W CA 0.077 57.492 57.345 0.117 0.000 2.352 301 W CB -1.054 28.455 29.460 0.083 0.000 1.066 301 W HN 0.129 nan 8.180 nan 0.000 0.765 302 T N 0.087 114.864 114.554 0.372 0.000 2.776 302 T HA 0.546 4.895 4.350 -0.002 0.000 0.292 302 T C 0.659 175.529 174.700 0.284 0.000 0.921 302 T CA 0.760 62.998 62.100 0.229 0.000 1.038 302 T CB 0.772 69.775 68.868 0.225 0.000 0.910 302 T HN 0.467 nan 8.240 nan 0.000 0.536 303 G N 4.398 113.320 108.800 0.203 0.000 3.151 303 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.197 303 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.197 303 G C 0.954 175.928 174.900 0.123 0.000 1.682 303 G CA -0.101 45.135 45.100 0.227 0.000 1.205 303 G HN 0.541 nan 8.290 nan 0.000 0.510 304 N N 0.721 119.475 118.700 0.090 0.000 2.395 304 N HA 0.285 5.024 4.740 -0.002 0.000 0.175 304 N C 2.158 177.787 175.510 0.198 0.000 1.029 304 N CA 0.929 53.995 53.050 0.027 0.000 0.897 304 N CB 0.064 38.407 38.487 -0.239 0.000 0.991 304 N HN 0.483 nan 8.380 nan 0.000 0.441 305 L N -0.361 120.943 121.223 0.134 0.000 2.185 305 L HA 0.202 4.541 4.340 -0.002 0.000 0.198 305 L C 0.504 177.308 176.870 -0.111 0.000 1.079 305 L CA 0.333 55.146 54.840 -0.046 0.000 0.780 305 L CB 0.114 42.071 42.059 -0.171 0.000 0.955 305 L HN -0.050 nan 8.230 nan 0.000 0.462 306 V N 0.893 120.747 119.914 -0.099 0.000 2.333 306 V HA 0.336 4.455 4.120 -0.002 0.000 0.274 306 V C -0.535 175.504 176.094 -0.093 0.000 1.028 306 V CA -0.094 62.115 62.300 -0.152 0.000 0.851 306 V CB 1.254 32.883 31.823 -0.324 0.000 1.000 306 V HN 0.179 nan 8.190 nan 0.000 0.456 307 T N 7.335 121.836 114.554 -0.089 0.000 2.829 307 T HA 0.377 4.726 4.350 -0.002 0.000 0.280 307 T C -0.071 174.554 174.700 -0.124 0.000 0.999 307 T CA -0.530 61.539 62.100 -0.052 0.000 0.983 307 T CB 0.784 69.645 68.868 -0.012 0.000 0.968 307 T HN 0.914 nan 8.240 nan 0.000 0.446 308 N N 2.631 121.254 118.700 -0.128 0.000 2.412 308 N HA -0.011 4.728 4.740 -0.002 0.000 0.258 308 N C 0.892 176.253 175.510 -0.249 0.000 1.236 308 N CA -0.297 52.646 53.050 -0.179 0.000 0.882 308 N CB 1.330 39.748 38.487 -0.114 0.000 1.066 308 N HN 0.575 nan 8.380 nan 0.000 0.465 309 K N 1.249 121.513 120.400 -0.228 0.000 2.002 309 K HA -0.119 4.200 4.320 -0.002 0.000 0.209 309 K C 0.855 177.316 176.600 -0.231 0.000 1.048 309 K CA 1.570 57.728 56.287 -0.214 0.000 0.930 309 K CB 0.000 32.376 32.500 -0.208 0.000 0.714 309 K HN 0.864 nan 8.250 nan 0.000 0.438 310 T N -4.595 109.867 114.554 -0.154 0.000 2.926 310 T HA 0.207 4.556 4.350 -0.002 0.000 0.289 310 T C 0.210 174.813 174.700 -0.162 0.000 1.054 310 T CA -0.879 61.118 62.100 -0.171 0.000 1.015 310 T CB 0.536 69.437 68.868 0.055 0.000 1.167 310 T HN 0.334 nan 8.240 nan 0.000 0.526 311 W N 0.088 121.425 121.300 0.063 0.000 2.699 311 W HA 0.112 4.771 4.660 -0.002 0.000 0.249 311 W C 1.362 177.929 176.519 0.079 0.000 1.280 311 W CA -0.079 57.276 57.345 0.015 0.000 1.345 311 W CB -0.256 29.125 29.460 -0.131 0.000 1.128 311 W HN 0.703 nan 8.180 nan 0.000 0.642 312 D N -1.155 119.392 120.400 0.245 0.000 2.221 312 D HA -0.152 4.487 4.640 -0.002 0.000 0.204 312 D C 1.235 177.537 176.300 0.003 0.000 0.982 312 D CA 1.328 55.383 54.000 0.091 0.000 0.857 312 D CB -0.331 40.459 40.800 -0.017 0.000 0.934 312 D HN 0.360 nan 8.370 nan 0.000 0.475 313 H N -0.947 118.267 119.070 0.240 0.000 2.469 313 H HA 0.058 4.613 4.556 -0.002 0.000 0.286 313 H C 1.005 176.419 175.328 0.144 0.000 1.106 313 H CA -0.426 55.752 56.048 0.216 0.000 1.055 313 H CB -0.056 29.750 29.762 0.074 0.000 1.618 313 H HN 0.032 nan 8.280 nan 0.000 0.559 314 F N 2.599 122.663 119.950 0.190 0.000 2.154 314 F HA -0.287 4.238 4.527 -0.002 0.000 0.301 314 F C 2.406 178.268 175.800 0.104 0.000 1.087 314 F CA 1.416 59.524 58.000 0.180 0.000 1.274 314 F CB -0.390 38.762 39.000 0.254 0.000 1.009 314 F HN 0.433 nan 8.300 nan 0.000 0.485 315 W N 1.013 122.329 121.300 0.026 0.000 2.331 315 W HA -0.252 4.408 4.660 -0.002 0.000 0.291 315 W C 1.605 178.065 176.519 -0.098 0.000 1.214 315 W CA 1.333 58.606 57.345 -0.119 0.000 1.228 315 W CB -1.514 27.926 29.460 -0.033 0.000 1.135 315 W HN 0.164 nan 8.180 nan 0.000 0.537 316 L N 1.462 122.041 121.223 -1.073 0.000 2.046 316 L HA -0.276 4.063 4.340 -0.002 0.000 0.208 316 L C 2.553 179.234 176.870 -0.316 0.000 1.077 316 L CA 1.987 56.259 54.840 -0.946 0.000 0.747 316 L CB -1.244 40.369 42.059 -0.742 0.000 0.896 316 L HN -0.031 nan 8.230 nan 0.000 0.432 317 N N -0.353 118.204 118.700 -0.237 0.000 2.043 317 N HA -0.171 4.568 4.740 -0.002 0.000 0.193 317 N C 1.834 177.286 175.510 -0.096 0.000 1.037 317 N CA 1.297 54.304 53.050 -0.071 0.000 0.851 317 N CB -0.059 38.428 38.487 0.000 0.000 1.027 317 N HN 0.307 nan 8.380 nan 0.000 0.422 318 E N -0.747 119.231 120.200 -0.370 0.000 2.166 318 E HA 0.137 4.486 4.350 -0.002 0.000 0.192 318 E C 2.047 178.572 176.600 -0.125 0.000 0.967 318 E CA 0.500 56.640 56.400 -0.433 0.000 0.840 318 E CB -0.588 28.404 29.700 -1.179 0.000 0.795 318 E HN 0.352 nan 8.360 nan 0.000 0.470 319 G N 1.365 110.166 108.800 0.001 0.000 2.459 319 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.217 319 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.217 319 G C 1.250 176.227 174.900 0.128 0.000 1.183 319 G CA 1.231 46.430 45.100 0.165 0.000 0.776 319 G HN 0.304 nan 8.290 nan 0.000 0.552 320 H N -0.303 118.804 119.070 0.062 0.000 2.389 320 H HA 0.057 4.612 4.556 -0.002 0.000 0.299 320 H C 2.905 178.341 175.328 0.180 0.000 1.081 320 H CA 1.597 57.734 56.048 0.149 0.000 1.345 320 H CB -0.294 29.529 29.762 0.101 0.000 1.393 320 H HN 0.277 nan 8.280 nan 0.000 0.520 321 T N -0.178 114.444 114.554 0.112 0.000 2.737 321 T HA -0.112 4.237 4.350 -0.002 0.000 0.265 321 T C 2.265 176.948 174.700 -0.028 0.000 1.038 321 T CA 1.291 63.302 62.100 -0.148 0.000 1.144 321 T CB -0.349 68.080 68.868 -0.732 0.000 0.866 321 T HN 0.098 nan 8.240 nan 0.000 0.434 322 V N 0.461 120.461 119.914 0.143 0.000 2.490 322 V HA -0.155 3.964 4.120 -0.002 0.000 0.250 322 V C 1.968 178.280 176.094 0.363 0.000 1.061 322 V CA 1.462 63.927 62.300 0.274 0.000 1.064 322 V CB -0.737 31.274 31.823 0.314 0.000 0.670 322 V HN 0.508 nan 8.190 nan 0.000 0.461 323 Y N 0.438 120.971 120.300 0.388 0.000 2.145 323 Y HA -0.221 4.328 4.550 -0.002 0.000 0.286 323 Y C 2.203 178.288 175.900 0.308 0.000 1.145 323 Y CA 1.764 60.105 58.100 0.402 0.000 1.148 323 Y CB -0.123 38.487 38.460 0.250 0.000 0.981 323 Y HN 0.143 nan 8.280 nan 0.000 0.507 324 L N -0.001 121.435 121.223 0.354 0.000 2.072 324 L HA -0.168 4.171 4.340 -0.002 0.000 0.205 324 L C 2.563 179.513 176.870 0.133 0.000 1.079 324 L CA 1.651 56.635 54.840 0.239 0.000 0.752 324 L CB -0.700 41.467 42.059 0.181 0.000 0.906 324 L HN 0.308 nan 8.230 nan 0.000 0.436 325 E N 0.928 121.193 120.200 0.107 0.000 2.065 325 E HA -0.298 4.051 4.350 -0.002 0.000 0.201 325 E C 2.273 178.917 176.600 0.073 0.000 1.016 325 E CA 1.679 58.140 56.400 0.102 0.000 0.818 325 E CB -0.031 29.760 29.700 0.151 0.000 0.749 325 E HN 0.401 nan 8.360 nan 0.000 0.453 326 R N -0.863 119.636 120.500 -0.001 0.000 2.148 326 R HA -0.076 4.263 4.340 -0.002 0.000 0.227 326 R C 2.473 178.720 176.300 -0.087 0.000 1.103 326 R CA 0.992 57.035 56.100 -0.096 0.000 0.983 326 R CB -0.254 29.893 30.300 -0.255 0.000 0.874 326 R HN 0.382 nan 8.270 nan 0.000 0.451 327 H N 0.531 119.573 119.070 -0.048 0.000 2.395 327 H HA 0.005 4.560 4.556 -0.002 0.000 0.299 327 H C 2.095 177.425 175.328 0.003 0.000 1.070 327 H CA 1.129 57.153 56.048 -0.040 0.000 1.356 327 H CB 0.086 29.798 29.762 -0.084 0.000 1.401 327 H HN 0.160 nan 8.280 nan 0.000 0.524 328 I N -0.383 120.266 120.570 0.131 0.000 2.163 328 I HA -0.285 3.884 4.170 -0.002 0.000 0.240 328 I C 2.639 178.797 176.117 0.068 0.000 1.081 328 I CA 0.854 62.196 61.300 0.070 0.000 1.353 328 I CB -0.286 37.749 38.000 0.058 0.000 1.054 328 I HN 0.189 nan 8.210 nan 0.000 0.407 329 C N 0.951 120.340 119.300 0.147 0.000 2.413 329 C HA -0.116 4.343 4.460 -0.002 0.000 0.276 329 C C 2.982 178.161 174.990 0.314 0.000 1.248 329 C CA 1.084 60.277 59.018 0.292 0.000 1.742 329 C CB -1.763 26.233 27.740 0.427 0.000 2.017 329 C HN 0.692 nan 8.230 nan 0.000 0.481 330 G N 0.049 108.992 108.800 0.238 0.000 2.421 330 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.216 330 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.216 330 G C 1.797 176.789 174.900 0.153 0.000 1.171 330 G CA 0.364 45.604 45.100 0.234 0.000 0.775 330 G HN 0.505 nan 8.290 nan 0.000 0.543 331 R N -0.639 119.918 120.500 0.094 0.000 2.189 331 R HA 0.087 4.426 4.340 -0.002 0.000 0.223 331 R C 2.240 178.496 176.300 -0.073 0.000 1.092 331 R CA 0.357 56.473 56.100 0.028 0.000 0.989 331 R CB -0.348 29.963 30.300 0.018 0.000 0.876 331 R HN 0.308 nan 8.270 nan 0.000 0.457 332 L N -1.156 119.952 121.223 -0.190 0.000 2.202 332 L HA 0.067 4.406 4.340 -0.002 0.000 0.205 332 L C 1.089 177.577 176.870 -0.638 0.000 1.083 332 L CA 1.652 56.172 54.840 -0.534 0.000 0.790 332 L CB -0.038 41.480 42.059 -0.901 0.000 0.942 332 L HN -0.017 nan 8.230 nan 0.000 0.452 333 F N -1.064 118.892 119.950 0.010 0.000 2.798 333 F HA 0.612 5.138 4.527 -0.002 0.000 0.328 333 F C 0.915 176.721 175.800 0.011 0.000 1.098 333 F CA -0.090 57.859 58.000 -0.085 0.000 1.172 333 F CB 0.062 38.830 39.000 -0.386 0.000 1.072 333 F HN -0.022 nan 8.300 nan 0.000 0.555 334 G N 0.851 109.781 108.800 0.217 0.000 2.640 334 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.686 334 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.686 334 G C 0.117 175.170 174.900 0.255 0.000 1.229 334 G CA -0.330 44.890 45.100 0.200 0.000 0.796 334 G HN 0.029 nan 8.290 nan 0.000 0.654 335 E N 0.506 120.829 120.200 0.205 0.000 2.085 335 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 335 E C 2.318 179.083 176.600 0.274 0.000 0.994 335 E CA 2.347 58.888 56.400 0.235 0.000 0.801 335 E CB -0.130 29.681 29.700 0.184 0.000 0.743 335 E HN 0.651 nan 8.360 nan 0.000 0.453 336 K N -0.691 119.835 120.400 0.209 0.000 2.103 336 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 336 K C 2.080 178.867 176.600 0.312 0.000 1.048 336 K CA 1.331 57.741 56.287 0.206 0.000 0.930 336 K CB -0.394 32.193 32.500 0.145 0.000 0.716 336 K HN 0.151 nan 8.250 nan 0.000 0.444 337 F N 2.289 122.336 119.950 0.161 0.000 2.186 337 F HA -0.109 4.417 4.527 -0.002 0.000 0.299 337 F C 2.479 178.404 175.800 0.208 0.000 1.090 337 F CA 1.207 59.301 58.000 0.157 0.000 1.307 337 F CB -0.077 38.993 39.000 0.117 0.000 1.019 337 F HN -0.144 nan 8.300 nan 0.000 0.489 338 R N -0.834 119.793 120.500 0.212 0.000 2.096 338 R HA -0.181 4.158 4.340 -0.002 0.000 0.235 338 R C 2.368 178.668 176.300 0.000 0.000 1.127 338 R CA 1.815 57.941 56.100 0.043 0.000 0.968 338 R CB -0.606 29.741 30.300 0.079 0.000 0.861 338 R HN 0.427 nan 8.270 nan 0.000 0.440 339 H N -1.008 118.108 119.070 0.076 0.000 2.357 339 H HA -0.158 4.397 4.556 -0.002 0.000 0.301 339 H C 1.928 177.326 175.328 0.116 0.000 1.082 339 H CA 1.698 57.836 56.048 0.150 0.000 1.342 339 H CB -0.230 29.675 29.762 0.239 0.000 1.389 339 H HN 0.230 nan 8.280 nan 0.000 0.511 340 F N 2.200 122.180 119.950 0.050 0.000 2.091 340 F HA -0.255 4.271 4.527 -0.002 0.000 0.299 340 F C 1.985 177.657 175.800 -0.213 0.000 1.103 340 F CA 1.833 59.788 58.000 -0.075 0.000 1.228 340 F CB -0.439 38.493 39.000 -0.114 0.000 0.984 340 F HN 0.079 nan 8.300 nan 0.000 0.477 341 N N -0.165 118.347 118.700 -0.314 0.000 2.188 341 N HA -0.112 4.627 4.740 -0.002 0.000 0.184 341 N C 1.989 177.235 175.510 -0.439 0.000 1.018 341 N CA 0.761 53.543 53.050 -0.446 0.000 0.858 341 N CB -0.319 37.894 38.487 -0.458 0.000 0.989 341 N HN 0.395 nan 8.380 nan 0.000 0.426 342 A N 1.120 123.710 122.820 -0.384 0.000 1.902 342 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 342 A C 2.098 179.628 177.584 -0.090 0.000 1.181 342 A CA 0.972 52.811 52.037 -0.331 0.000 0.623 342 A CB -0.614 18.206 19.000 -0.300 0.000 0.818 342 A HN 0.216 nan 8.150 nan 0.000 0.443 343 L N 0.131 121.228 121.223 -0.209 0.000 2.056 343 L HA 0.006 4.345 4.340 -0.002 0.000 0.207 343 L C 2.423 179.084 176.870 -0.348 0.000 1.078 343 L CA 2.144 56.659 54.840 -0.542 0.000 0.749 343 L CB -1.061 40.717 42.059 -0.468 0.000 0.901 343 L HN 0.315 nan 8.230 nan 0.000 0.433 344 G N -1.220 107.334 108.800 -0.410 0.000 2.450 344 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.220 344 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.220 344 G C 1.492 176.270 174.900 -0.202 0.000 1.130 344 G CA 0.619 45.511 45.100 -0.348 0.000 0.760 344 G HN 0.583 nan 8.290 nan 0.000 0.557 345 G N -0.283 108.402 108.800 -0.192 0.000 2.403 345 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.216 345 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.216 345 G C 1.552 176.454 174.900 0.005 0.000 1.154 345 G CA 0.709 45.738 45.100 -0.119 0.000 0.784 345 G HN 0.399 nan 8.290 nan 0.000 0.538 346 W N 2.077 123.308 121.300 -0.116 0.000 2.338 346 W HA -0.137 4.522 4.660 -0.002 0.000 0.304 346 W C 2.245 178.703 176.519 -0.101 0.000 1.212 346 W CA 1.798 59.100 57.345 -0.072 0.000 1.264 346 W CB -0.591 28.771 29.460 -0.164 0.000 1.142 346 W HN 0.226 nan 8.180 nan 0.000 0.512 347 G N 0.755 109.583 108.800 0.045 0.000 2.491 347 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.218 347 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.218 347 G C 1.353 176.191 174.900 -0.102 0.000 1.180 347 G CA 1.285 46.362 45.100 -0.038 0.000 0.774 347 G HN 0.237 nan 8.290 nan 0.000 0.562 348 E N 0.132 120.272 120.200 -0.100 0.000 2.118 348 E HA -0.123 4.226 4.350 -0.002 0.000 0.195 348 E C 2.497 179.017 176.600 -0.133 0.000 0.992 348 E CA 0.769 57.108 56.400 -0.101 0.000 0.804 348 E CB -0.489 29.158 29.700 -0.089 0.000 0.741 348 E HN 0.391 nan 8.360 nan 0.000 0.458 349 L N 1.604 122.718 121.223 -0.181 0.000 2.012 349 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 349 L C 2.247 178.941 176.870 -0.293 0.000 1.073 349 L CA 1.841 56.532 54.840 -0.249 0.000 0.748 349 L CB -0.612 41.216 42.059 -0.386 0.000 0.891 349 L HN 0.062 nan 8.230 nan 0.000 0.431 350 Q N -0.571 119.010 119.800 -0.366 0.000 2.133 350 Q HA -0.253 4.086 4.340 -0.002 0.000 0.208 350 Q C 1.973 177.878 176.000 -0.158 0.000 0.991 350 Q CA 1.940 57.584 55.803 -0.264 0.000 0.867 350 Q CB -0.335 28.294 28.738 -0.183 0.000 0.911 350 Q HN 0.595 nan 8.270 nan 0.000 0.417 351 N N -0.054 118.563 118.700 -0.138 0.000 2.106 351 N HA -0.089 4.650 4.740 -0.002 0.000 0.188 351 N C 1.848 177.280 175.510 -0.131 0.000 1.029 351 N CA 1.412 54.393 53.050 -0.116 0.000 0.848 351 N CB -0.423 38.003 38.487 -0.102 0.000 1.007 351 N HN 0.071 nan 8.380 nan 0.000 0.423 352 S N 0.286 115.909 115.700 -0.129 0.000 2.400 352 S HA -0.057 4.412 4.470 -0.002 0.000 0.232 352 S C 2.175 176.750 174.600 -0.040 0.000 1.025 352 S CA 0.721 58.843 58.200 -0.130 0.000 0.993 352 S CB -0.237 62.943 63.200 -0.033 0.000 0.808 352 S HN 0.098 nan 8.310 nan 0.000 0.478 353 V N 1.503 121.399 119.914 -0.029 0.000 2.488 353 V HA -0.067 4.052 4.120 -0.002 0.000 0.246 353 V C 2.386 178.482 176.094 0.004 0.000 1.046 353 V CA 1.378 63.689 62.300 0.018 0.000 1.053 353 V CB -0.422 31.366 31.823 -0.058 0.000 0.679 353 V HN 0.390 nan 8.190 nan 0.000 0.458 354 K N -0.221 120.150 120.400 -0.048 0.000 2.057 354 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 354 K C 2.259 178.826 176.600 -0.055 0.000 1.049 354 K CA 1.914 58.173 56.287 -0.046 0.000 0.931 354 K CB -0.238 32.224 32.500 -0.062 0.000 0.714 354 K HN 0.446 nan 8.250 nan 0.000 0.440 355 T N 0.579 115.062 114.554 -0.118 0.000 2.674 355 T HA -0.116 4.233 4.350 -0.002 0.000 0.265 355 T C 1.515 176.110 174.700 -0.175 0.000 1.039 355 T CA 1.448 63.430 62.100 -0.197 0.000 1.150 355 T CB -0.266 68.396 68.868 -0.342 0.000 0.864 355 T HN 0.110 nan 8.240 nan 0.000 0.427 356 F N 1.263 121.154 119.950 -0.098 0.000 2.186 356 F HA 0.296 4.822 4.527 -0.002 0.000 0.299 356 F C 1.783 177.555 175.800 -0.047 0.000 1.090 356 F CA 0.714 58.603 58.000 -0.185 0.000 1.307 356 F CB -0.711 38.140 39.000 -0.248 0.000 1.019 356 F HN 0.383 nan 8.300 nan 0.000 0.489 357 G N 0.239 109.146 108.800 0.178 0.000 2.906 357 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.686 357 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.686 357 G C 0.481 175.452 174.900 0.118 0.000 1.170 357 G CA -0.176 45.001 45.100 0.128 0.000 0.775 357 G HN 0.396 nan 8.290 nan 0.000 0.630 358 E N -0.187 120.044 120.200 0.053 0.000 2.472 358 E HA -0.071 4.278 4.350 -0.002 0.000 0.200 358 E C 1.532 178.140 176.600 0.014 0.000 1.046 358 E CA 1.488 57.902 56.400 0.022 0.000 0.871 358 E CB -0.087 29.609 29.700 -0.007 0.000 0.806 358 E HN 0.905 nan 8.360 nan 0.000 0.533 359 T N -2.894 111.673 114.554 0.021 0.000 3.085 359 T HA 0.079 4.428 4.350 -0.002 0.000 0.264 359 T C 0.087 174.765 174.700 -0.036 0.000 1.019 359 T CA -0.518 61.574 62.100 -0.013 0.000 0.910 359 T CB -0.424 68.425 68.868 -0.032 0.000 1.059 359 T HN 0.222 nan 8.240 nan 0.000 0.542 360 H N 2.725 121.751 119.070 -0.074 0.000 2.929 360 H HA 0.226 4.781 4.556 -0.002 0.000 0.317 360 H C -1.650 173.556 175.328 -0.204 0.000 1.031 360 H CA -1.406 54.543 56.048 -0.165 0.000 1.466 360 H CB 1.237 30.905 29.762 -0.156 0.000 1.482 360 H HN -0.055 nan 8.280 nan 0.000 0.561 361 P HA -0.196 nan 4.420 nan 0.000 0.218 361 P C 0.501 177.869 177.300 0.113 0.000 1.146 361 P CA 1.089 64.108 63.100 -0.135 0.000 0.813 361 P CB 0.143 31.688 31.700 -0.258 0.000 0.778 362 F N -0.800 119.163 119.950 0.023 0.000 2.802 362 F HA 0.036 4.562 4.527 -0.002 0.000 0.300 362 F C 1.892 177.527 175.800 -0.275 0.000 1.168 362 F CA 0.815 58.648 58.000 -0.279 0.000 1.433 362 F CB -1.901 36.589 39.000 -0.850 0.000 1.115 362 F HN 0.043 nan 8.300 nan 0.000 0.582 363 T N -3.354 111.217 114.554 0.029 0.000 3.060 363 T HA 0.098 4.447 4.350 -0.002 0.000 0.249 363 T C 0.815 175.540 174.700 0.041 0.000 1.079 363 T CA -0.203 61.930 62.100 0.055 0.000 1.013 363 T CB -0.074 68.837 68.868 0.072 0.000 0.975 363 T HN -0.048 nan 8.240 nan 0.000 0.518 364 K N 0.551 120.986 120.400 0.058 0.000 2.380 364 K HA 0.242 4.561 4.320 -0.002 0.000 0.267 364 K C 0.880 177.509 176.600 0.047 0.000 0.990 364 K CA -0.501 55.818 56.287 0.054 0.000 0.946 364 K CB 0.620 33.178 32.500 0.096 0.000 0.937 364 K HN -0.049 nan 8.250 nan 0.000 0.491 365 L N 2.684 123.899 121.223 -0.013 0.000 2.005 365 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 365 L C 0.214 177.089 176.870 0.008 0.000 1.072 365 L CA 1.568 56.354 54.840 -0.090 0.000 0.744 365 L CB 0.332 42.188 42.059 -0.338 0.000 0.895 365 L HN 0.324 nan 8.230 nan 0.000 0.433 366 V N 1.800 121.740 119.914 0.044 0.000 2.333 366 V HA 0.322 4.441 4.120 -0.002 0.000 0.274 366 V C -0.248 175.936 176.094 0.149 0.000 1.028 366 V CA -0.639 61.746 62.300 0.142 0.000 0.851 366 V CB 0.927 32.882 31.823 0.220 0.000 1.000 366 V HN 0.092 nan 8.190 nan 0.000 0.456 367 V N 1.466 121.454 119.914 0.123 0.000 2.547 367 V HA 0.653 4.772 4.120 -0.002 0.000 0.299 367 V C -0.295 175.858 176.094 0.099 0.000 1.040 367 V CA -0.736 61.640 62.300 0.127 0.000 0.913 367 V CB 1.967 33.872 31.823 0.136 0.000 0.992 367 V HN 0.725 nan 8.190 nan 0.000 0.449 368 D N 3.404 123.867 120.400 0.105 0.000 2.339 368 D HA 0.300 4.939 4.640 -0.002 0.000 0.241 368 D C 0.415 176.780 176.300 0.108 0.000 1.183 368 D CA -0.107 53.948 54.000 0.092 0.000 0.859 368 D CB 1.046 41.890 40.800 0.074 0.000 1.067 368 D HN 0.663 nan 8.370 nan 0.000 0.484 369 L N 3.251 124.535 121.223 0.101 0.000 2.688 369 L HA 0.136 4.475 4.340 -0.002 0.000 0.234 369 L C 0.616 177.558 176.870 0.119 0.000 1.192 369 L CA -0.160 54.735 54.840 0.092 0.000 0.984 369 L CB -0.226 41.877 42.059 0.074 0.000 1.232 369 L HN 0.282 nan 8.230 nan 0.000 0.465 370 T N 1.073 115.696 114.554 0.116 0.000 2.792 370 T HA -0.070 4.279 4.350 -0.002 0.000 0.286 370 T C 0.537 175.322 174.700 0.143 0.000 0.970 370 T CA 0.252 62.423 62.100 0.118 0.000 1.187 370 T CB -0.021 68.899 68.868 0.087 0.000 0.915 370 T HN 0.352 nan 8.240 nan 0.000 0.529 371 D N 1.107 121.624 120.400 0.196 0.000 2.772 371 D HA -0.149 4.490 4.640 -0.002 0.000 0.233 371 D C -0.379 176.071 176.300 0.249 0.000 1.143 371 D CA 0.629 54.785 54.000 0.260 0.000 0.700 371 D CB -0.558 40.339 40.800 0.161 0.000 1.076 371 D HN 0.358 nan 8.370 nan 0.000 0.430 372 I N 0.995 121.664 120.570 0.165 0.000 2.466 372 I HA 0.138 4.307 4.170 -0.002 0.000 0.289 372 I C 0.460 176.307 176.117 -0.451 0.000 1.026 372 I CA -0.786 60.486 61.300 -0.048 0.000 1.078 372 I CB 1.812 39.835 38.000 0.038 0.000 1.249 372 I HN -0.189 nan 8.210 nan 0.000 0.429 373 D N 8.828 128.718 120.400 -0.849 0.000 2.382 373 D HA 0.127 4.765 4.640 -0.002 0.000 0.259 373 D C -1.666 174.305 176.300 -0.549 0.000 1.224 373 D CA -1.579 51.749 54.000 -1.120 0.000 0.894 373 D CB 1.714 42.020 40.800 -0.822 0.000 1.127 373 D HN 0.187 nan 8.370 nan 0.000 0.487 374 P HA -0.131 nan 4.420 nan 0.000 0.218 374 P C 0.602 177.691 177.300 -0.353 0.000 1.146 374 P CA 0.868 63.717 63.100 -0.420 0.000 0.813 374 P CB 0.335 31.706 31.700 -0.549 0.000 0.778 375 D N -1.415 118.811 120.400 -0.290 0.000 2.224 375 D HA -0.063 4.576 4.640 -0.002 0.000 0.205 375 D C 1.855 178.098 176.300 -0.095 0.000 0.965 375 D CA 0.812 54.714 54.000 -0.163 0.000 0.852 375 D CB -0.319 40.431 40.800 -0.084 0.000 0.947 375 D HN 0.052 nan 8.370 nan 0.000 0.494 376 V N 0.835 120.660 119.914 -0.148 0.000 2.591 376 V HA -0.042 4.077 4.120 -0.002 0.000 0.249 376 V C 2.254 178.271 176.094 -0.128 0.000 1.053 376 V CA 1.482 63.738 62.300 -0.074 0.000 1.068 376 V CB -0.302 31.493 31.823 -0.047 0.000 0.689 376 V HN 0.153 nan 8.190 nan 0.000 0.462 377 A N -1.575 121.001 122.820 -0.406 0.000 2.195 377 A HA 0.110 4.429 4.320 -0.002 0.000 0.210 377 A C 0.988 178.409 177.584 -0.272 0.000 1.165 377 A CA -0.179 51.353 52.037 -0.841 0.000 0.806 377 A CB -0.358 17.891 19.000 -1.252 0.000 0.847 377 A HN 0.510 nan 8.150 nan 0.000 0.482 378 Y N 2.167 122.355 120.300 -0.186 0.000 2.717 378 Y HA 0.321 4.870 4.550 -0.002 0.000 0.330 378 Y C 0.605 176.584 175.900 0.132 0.000 1.217 378 Y CA 0.690 58.778 58.100 -0.021 0.000 1.506 378 Y CB 0.329 38.767 38.460 -0.038 0.000 1.268 378 Y HN 0.359 nan 8.280 nan 0.000 0.561 379 S N 1.725 117.184 115.700 -0.402 0.000 2.655 379 S HA 0.236 4.705 4.470 -0.002 0.000 0.266 379 S C 0.092 174.540 174.600 -0.255 0.000 1.149 379 S CA -0.357 57.703 58.200 -0.234 0.000 0.818 379 S CB 0.860 64.189 63.200 0.214 0.000 1.130 379 S HN 0.507 nan 8.310 nan 0.000 0.476 380 S N 0.279 115.876 115.700 -0.171 0.000 2.500 380 S HA -0.036 4.433 4.470 -0.002 0.000 0.239 380 S C 1.813 176.483 174.600 0.117 0.000 0.989 380 S CA 1.062 59.196 58.200 -0.110 0.000 0.951 380 S CB -0.621 62.499 63.200 -0.132 0.000 0.759 380 S HN 0.560 nan 8.310 nan 0.000 0.523 381 V N 3.183 123.179 119.914 0.137 0.000 2.233 381 V HA -0.159 3.960 4.120 -0.002 0.000 0.247 381 V C -0.365 175.847 176.094 0.196 0.000 1.050 381 V CA 1.909 64.298 62.300 0.148 0.000 1.010 381 V CB -1.737 30.178 31.823 0.153 0.000 0.637 381 V HN 0.360 nan 8.190 nan 0.000 0.444 382 P HA -0.188 nan 4.420 nan 0.000 0.216 382 P C 1.318 178.720 177.300 0.170 0.000 1.150 382 P CA 1.823 65.060 63.100 0.229 0.000 0.837 382 P CB -0.164 31.692 31.700 0.261 0.000 0.786 383 Y N 0.661 121.007 120.300 0.077 0.000 2.114 383 Y HA -0.129 4.420 4.550 -0.002 0.000 0.284 383 Y C 2.656 178.653 175.900 0.162 0.000 1.143 383 Y CA 1.425 59.586 58.100 0.101 0.000 1.135 383 Y CB -0.853 37.642 38.460 0.059 0.000 0.980 383 Y HN -0.030 nan 8.280 nan 0.000 0.499 384 E N -0.445 119.935 120.200 0.301 0.000 2.251 384 E HA -0.038 4.311 4.350 -0.002 0.000 0.194 384 E C 1.959 178.717 176.600 0.264 0.000 0.964 384 E CA 0.308 56.859 56.400 0.251 0.000 0.868 384 E CB -0.076 29.691 29.700 0.111 0.000 0.828 384 E HN 0.367 nan 8.360 nan 0.000 0.481 385 K N 0.753 121.262 120.400 0.182 0.000 2.097 385 K HA -0.061 4.258 4.320 -0.002 0.000 0.205 385 K C 2.070 178.802 176.600 0.220 0.000 1.050 385 K CA 1.226 57.620 56.287 0.178 0.000 0.938 385 K CB -0.207 32.335 32.500 0.070 0.000 0.718 385 K HN 0.115 nan 8.250 nan 0.000 0.442 386 G N 0.528 109.450 108.800 0.203 0.000 2.418 386 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 386 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 386 G C 1.321 176.367 174.900 0.243 0.000 1.158 386 G CA 0.678 45.927 45.100 0.248 0.000 0.771 386 G HN 0.393 nan 8.290 nan 0.000 0.545 387 F N 2.341 122.401 119.950 0.183 0.000 2.146 387 F HA 0.108 4.634 4.527 -0.002 0.000 0.298 387 F C 2.779 178.723 175.800 0.240 0.000 1.096 387 F CA 1.372 59.489 58.000 0.194 0.000 1.275 387 F CB -0.198 38.903 39.000 0.167 0.000 1.008 387 F HN 0.226 nan 8.300 nan 0.000 0.480 388 A N 0.620 123.684 122.820 0.407 0.000 1.883 388 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 388 A C 2.116 179.798 177.584 0.164 0.000 1.186 388 A CA 1.798 54.130 52.037 0.491 0.000 0.624 388 A CB -1.368 18.118 19.000 0.810 0.000 0.822 388 A HN 0.513 nan 8.150 nan 0.000 0.444 389 L N -0.053 121.117 121.223 -0.089 0.000 1.990 389 L HA -0.181 4.158 4.340 -0.002 0.000 0.213 389 L C 2.360 178.972 176.870 -0.429 0.000 1.072 389 L CA 2.014 56.423 54.840 -0.717 0.000 0.755 389 L CB -0.621 41.062 42.059 -0.627 0.000 0.889 389 L HN 0.428 nan 8.230 nan 0.000 0.432 390 L N -1.908 119.124 121.223 -0.318 0.000 2.046 390 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 390 L C 2.461 178.935 176.870 -0.660 0.000 1.077 390 L CA 1.266 55.813 54.840 -0.488 0.000 0.747 390 L CB -0.748 41.005 42.059 -0.510 0.000 0.896 390 L HN 0.282 nan 8.230 nan 0.000 0.432 391 F N 0.030 119.590 119.950 -0.650 0.000 2.102 391 F HA -0.286 4.240 4.527 -0.002 0.000 0.298 391 F C 2.612 178.164 175.800 -0.413 0.000 1.105 391 F CA 1.362 59.028 58.000 -0.558 0.000 1.239 391 F CB -0.691 37.904 39.000 -0.676 0.000 0.991 391 F HN 0.060 nan 8.300 nan 0.000 0.474 392 Y N 0.547 120.565 120.300 -0.470 0.000 2.128 392 Y HA -0.222 4.327 4.550 -0.002 0.000 0.284 392 Y C 2.044 177.625 175.900 -0.532 0.000 1.154 392 Y CA 1.971 59.782 58.100 -0.483 0.000 1.149 392 Y CB -0.868 37.365 38.460 -0.379 0.000 0.976 392 Y HN 0.116 nan 8.280 nan 0.000 0.505 393 L N 0.348 121.092 121.223 -0.798 0.000 2.056 393 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 393 L C 2.671 179.092 176.870 -0.749 0.000 1.078 393 L CA 1.847 56.189 54.840 -0.830 0.000 0.749 393 L CB -0.743 41.001 42.059 -0.524 0.000 0.901 393 L HN 0.305 nan 8.230 nan 0.000 0.433 394 E N 0.311 119.946 120.200 -0.942 0.000 2.070 394 E HA -0.311 4.038 4.350 -0.002 0.000 0.197 394 E C 2.114 178.485 176.600 -0.381 0.000 1.004 394 E CA 1.801 57.833 56.400 -0.612 0.000 0.805 394 E CB -0.031 29.408 29.700 -0.435 0.000 0.744 394 E HN 0.582 nan 8.360 nan 0.000 0.451 395 Q N -0.136 119.362 119.800 -0.502 0.000 2.167 395 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 395 Q C 2.271 178.058 176.000 -0.354 0.000 0.970 395 Q CA 0.876 56.436 55.803 -0.404 0.000 0.855 395 Q CB -0.022 28.432 28.738 -0.473 0.000 0.911 395 Q HN 0.249 nan 8.270 nan 0.000 0.438 396 L N 0.111 121.044 121.223 -0.483 0.000 2.109 396 L HA -0.071 4.268 4.340 -0.002 0.000 0.207 396 L C 1.628 178.280 176.870 -0.364 0.000 1.086 396 L CA 1.484 56.045 54.840 -0.465 0.000 0.760 396 L CB 0.035 41.664 42.059 -0.716 0.000 0.910 396 L HN 0.155 nan 8.230 nan 0.000 0.437 397 L N -0.883 120.115 121.223 -0.376 0.000 2.591 397 L HA 0.312 4.651 4.340 -0.002 0.000 0.228 397 L C 1.104 177.889 176.870 -0.143 0.000 1.133 397 L CA 0.543 55.177 54.840 -0.344 0.000 0.880 397 L CB -0.362 41.321 42.059 -0.625 0.000 1.033 397 L HN 0.454 nan 8.230 nan 0.000 0.450 398 G N -0.583 108.151 108.800 -0.110 0.000 2.151 398 G HA2 0.128 4.087 3.960 -0.002 0.000 0.156 398 G HA3 0.128 4.087 3.960 -0.002 0.000 0.156 398 G C 0.384 175.296 174.900 0.021 0.000 1.017 398 G CA -0.302 44.776 45.100 -0.036 0.000 0.686 398 G HN 0.765 nan 8.290 nan 0.000 0.503 399 G N -0.992 107.818 108.800 0.017 0.000 2.541 399 G HA2 0.379 4.338 3.960 -0.002 0.000 0.686 399 G HA3 0.379 4.338 3.960 -0.002 0.000 0.686 399 G C -1.032 173.977 174.900 0.182 0.000 1.286 399 G CA 0.200 45.343 45.100 0.072 0.000 0.894 399 G HN 0.601 nan 8.290 nan 0.000 0.575 400 P HA -0.049 nan 4.420 nan 0.000 0.217 400 P C 1.326 178.792 177.300 0.277 0.000 1.150 400 P CA 1.583 64.891 63.100 0.348 0.000 0.832 400 P CB 0.168 32.099 31.700 0.385 0.000 0.787 401 E N -0.148 120.167 120.200 0.192 0.000 2.038 401 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 401 E C 2.194 178.908 176.600 0.190 0.000 1.000 401 E CA 1.101 57.589 56.400 0.147 0.000 0.803 401 E CB -0.463 29.303 29.700 0.110 0.000 0.750 401 E HN 0.219 nan 8.360 nan 0.000 0.448 402 I N 0.066 120.774 120.570 0.231 0.000 2.179 402 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 402 I C 2.263 178.630 176.117 0.417 0.000 1.088 402 I CA 0.964 62.447 61.300 0.305 0.000 1.357 402 I CB -0.199 37.984 38.000 0.305 0.000 1.051 402 I HN 0.080 nan 8.210 nan 0.000 0.409 403 F N 0.741 120.876 119.950 0.308 0.000 2.234 403 F HA -0.126 4.400 4.527 -0.002 0.000 0.299 403 F C 2.147 178.156 175.800 0.349 0.000 1.087 403 F CA 1.314 59.535 58.000 0.369 0.000 1.340 403 F CB -0.031 39.130 39.000 0.269 0.000 1.031 403 F HN -0.089 nan 8.300 nan 0.000 0.500 404 L N -0.870 120.586 121.223 0.388 0.000 2.141 404 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 404 L C 2.705 179.612 176.870 0.061 0.000 1.094 404 L CA 1.086 56.055 54.840 0.215 0.000 0.763 404 L CB -1.249 40.856 42.059 0.078 0.000 0.908 404 L HN 0.244 nan 8.230 nan 0.000 0.437 405 G N -0.027 108.819 108.800 0.077 0.000 2.418 405 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.217 405 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.217 405 G C 1.465 176.226 174.900 -0.233 0.000 1.158 405 G CA 0.724 45.841 45.100 0.029 0.000 0.771 405 G HN 0.362 nan 8.290 nan 0.000 0.545 406 F N 1.063 120.632 119.950 -0.636 0.000 2.102 406 F HA 0.030 4.556 4.527 -0.002 0.000 0.298 406 F C 2.299 177.802 175.800 -0.496 0.000 1.105 406 F CA 1.302 58.570 58.000 -1.220 0.000 1.239 406 F CB -0.474 37.839 39.000 -1.146 0.000 0.991 406 F HN 0.092 nan 8.300 nan 0.000 0.474 407 L N 0.642 121.527 121.223 -0.564 0.000 1.989 407 L HA -0.272 4.067 4.340 -0.002 0.000 0.211 407 L C 2.726 179.477 176.870 -0.198 0.000 1.071 407 L CA 2.131 56.764 54.840 -0.345 0.000 0.749 407 L CB -0.634 41.465 42.059 0.067 0.000 0.890 407 L HN 0.185 nan 8.230 nan 0.000 0.431 408 K N -0.837 119.468 120.400 -0.157 0.000 2.032 408 K HA -0.240 4.079 4.320 -0.002 0.000 0.209 408 K C 2.009 178.531 176.600 -0.130 0.000 1.048 408 K CA 1.508 57.724 56.287 -0.118 0.000 0.927 408 K CB -0.223 32.227 32.500 -0.082 0.000 0.712 408 K HN 0.425 nan 8.250 nan 0.000 0.441 409 A N 0.288 123.018 122.820 -0.151 0.000 1.902 409 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 409 A C 2.060 179.540 177.584 -0.174 0.000 1.181 409 A CA 1.637 53.633 52.037 -0.068 0.000 0.623 409 A CB -0.954 18.103 19.000 0.096 0.000 0.818 409 A HN 0.602 nan 8.150 nan 0.000 0.443 410 Y N 0.858 120.953 120.300 -0.342 0.000 2.128 410 Y HA -0.213 4.336 4.550 -0.002 0.000 0.284 410 Y C 2.234 177.945 175.900 -0.315 0.000 1.154 410 Y CA 2.072 59.909 58.100 -0.438 0.000 1.149 410 Y CB -0.533 37.593 38.460 -0.555 0.000 0.976 410 Y HN 0.052 nan 8.280 nan 0.000 0.505 411 V N 0.666 120.375 119.914 -0.343 0.000 2.407 411 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 411 V C 2.371 178.285 176.094 -0.300 0.000 1.055 411 V CA 2.290 64.407 62.300 -0.305 0.000 1.049 411 V CB -0.702 31.091 31.823 -0.050 0.000 0.662 411 V HN 0.472 nan 8.190 nan 0.000 0.455 412 E N 0.321 120.359 120.200 -0.270 0.000 2.047 412 E HA -0.269 4.080 4.350 -0.002 0.000 0.191 412 E C 2.203 178.594 176.600 -0.348 0.000 0.987 412 E CA 1.394 57.650 56.400 -0.241 0.000 0.799 412 E CB -0.050 29.554 29.700 -0.161 0.000 0.752 412 E HN 0.511 nan 8.360 nan 0.000 0.449 413 K N -0.236 119.824 120.400 -0.566 0.000 2.097 413 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 413 K C 0.904 177.003 176.600 -0.835 0.000 1.049 413 K CA 1.381 57.171 56.287 -0.828 0.000 0.933 413 K CB -0.123 31.525 32.500 -1.421 0.000 0.717 413 K HN 0.105 nan 8.250 nan 0.000 0.442 414 F N 0.701 120.367 119.950 -0.474 0.000 2.654 414 F HA 0.397 4.923 4.527 -0.002 0.000 0.303 414 F C 0.144 175.731 175.800 -0.354 0.000 1.099 414 F CA -0.642 57.112 58.000 -0.410 0.000 1.270 414 F CB -0.056 38.630 39.000 -0.524 0.000 1.024 414 F HN -0.248 nan 8.300 nan 0.000 0.548 415 S N 0.152 115.703 115.700 -0.249 0.000 2.558 415 S HA -0.022 4.447 4.470 -0.002 0.000 0.293 415 S C 0.093 174.519 174.600 -0.289 0.000 1.292 415 S CA 0.345 58.288 58.200 -0.428 0.000 1.063 415 S CB -0.390 62.439 63.200 -0.618 0.000 0.831 415 S HN 0.523 nan 8.310 nan 0.000 0.499 416 Y N -0.708 119.546 120.300 -0.076 0.000 4.668 416 Y HA -0.271 4.278 4.550 -0.002 0.000 0.234 416 Y C 0.479 176.350 175.900 -0.047 0.000 1.056 416 Y CA 0.645 58.703 58.100 -0.069 0.000 2.025 416 Y CB -1.837 36.565 38.460 -0.097 0.000 1.613 416 Y HN 0.480 nan 8.280 nan 0.000 0.653 417 K N -0.065 120.360 120.400 0.042 0.000 2.395 417 K HA 0.797 5.116 4.320 -0.002 0.000 0.245 417 K C -0.422 176.151 176.600 -0.045 0.000 1.017 417 K CA -0.988 55.311 56.287 0.019 0.000 0.852 417 K CB 2.170 34.704 32.500 0.056 0.000 1.311 417 K HN -0.123 nan 8.250 nan 0.000 0.452 418 S N 1.420 117.076 115.700 -0.072 0.000 2.552 418 S HA 0.541 5.010 4.470 -0.002 0.000 0.314 418 S C -0.479 174.010 174.600 -0.186 0.000 1.099 418 S CA -0.831 57.295 58.200 -0.124 0.000 1.070 418 S CB 0.436 63.575 63.200 -0.102 0.000 0.998 418 S HN 0.559 nan 8.310 nan 0.000 0.474 419 I N 0.155 120.570 120.570 -0.258 0.000 3.042 419 I HA 0.839 5.008 4.170 -0.002 0.000 0.310 419 I C -0.075 175.843 176.117 -0.331 0.000 1.117 419 I CA -0.836 60.258 61.300 -0.344 0.000 1.003 419 I CB 2.270 39.906 38.000 -0.607 0.000 1.228 419 I HN 0.546 nan 8.210 nan 0.000 0.443 420 T N -0.834 113.515 114.554 -0.340 0.000 2.948 420 T HA 0.325 4.674 4.350 -0.002 0.000 0.285 420 T C 0.932 175.561 174.700 -0.119 0.000 1.019 420 T CA -0.138 61.667 62.100 -0.492 0.000 1.013 420 T CB 1.425 69.986 68.868 -0.512 0.000 1.117 420 T HN 0.707 nan 8.240 nan 0.000 0.533 421 T N 0.778 115.426 114.554 0.156 0.000 2.721 421 T HA -0.182 4.167 4.350 -0.002 0.000 0.268 421 T C 1.487 176.472 174.700 0.475 0.000 1.038 421 T CA 2.239 64.665 62.100 0.545 0.000 1.145 421 T CB -0.681 68.692 68.868 0.840 0.000 0.858 421 T HN 0.866 nan 8.240 nan 0.000 0.459 422 D N 0.753 121.326 120.400 0.288 0.000 2.117 422 D HA -0.104 4.535 4.640 -0.002 0.000 0.198 422 D C 1.931 178.334 176.300 0.173 0.000 0.982 422 D CA 1.007 55.132 54.000 0.209 0.000 0.828 422 D CB -0.205 40.678 40.800 0.139 0.000 0.967 422 D HN 0.299 nan 8.370 nan 0.000 0.464 423 D N -0.374 120.088 120.400 0.104 0.000 2.092 423 D HA -0.192 4.447 4.640 -0.002 0.000 0.193 423 D C 1.817 178.275 176.300 0.263 0.000 0.994 423 D CA 0.868 54.916 54.000 0.080 0.000 0.828 423 D CB -0.751 39.900 40.800 -0.249 0.000 0.963 423 D HN 0.411 nan 8.370 nan 0.000 0.450 424 W N 2.384 123.747 121.300 0.105 0.000 2.311 424 W HA -0.249 4.410 4.660 -0.002 0.000 0.326 424 W C 2.497 179.237 176.519 0.369 0.000 1.239 424 W CA 2.135 59.667 57.345 0.312 0.000 1.258 424 W CB -0.328 29.257 29.460 0.208 0.000 1.165 424 W HN -0.139 nan 8.180 nan 0.000 0.466 425 K N -0.066 120.458 120.400 0.207 0.000 2.103 425 K HA -0.236 4.083 4.320 -0.002 0.000 0.207 425 K C 1.690 178.231 176.600 -0.098 0.000 1.048 425 K CA 2.108 58.253 56.287 -0.238 0.000 0.930 425 K CB -0.468 31.970 32.500 -0.103 0.000 0.716 425 K HN 0.092 nan 8.250 nan 0.000 0.444 426 D N -0.114 120.321 120.400 0.059 0.000 2.117 426 D HA -0.160 4.479 4.640 -0.002 0.000 0.197 426 D C 1.577 178.006 176.300 0.215 0.000 0.987 426 D CA 0.849 54.910 54.000 0.101 0.000 0.829 426 D CB -0.233 40.642 40.800 0.126 0.000 0.961 426 D HN 0.183 nan 8.370 nan 0.000 0.460 427 F N 1.144 121.193 119.950 0.165 0.000 2.146 427 F HA -0.096 4.430 4.527 -0.002 0.000 0.298 427 F C 2.077 177.970 175.800 0.156 0.000 1.096 427 F CA 0.528 58.659 58.000 0.218 0.000 1.275 427 F CB -0.465 38.784 39.000 0.414 0.000 1.008 427 F HN -0.116 nan 8.300 nan 0.000 0.480 428 L N -0.302 120.848 121.223 -0.123 0.000 2.021 428 L HA -0.300 4.039 4.340 -0.002 0.000 0.215 428 L C 2.117 178.865 176.870 -0.203 0.000 1.074 428 L CA 2.069 56.649 54.840 -0.434 0.000 0.760 428 L CB -1.239 40.333 42.059 -0.810 0.000 0.889 428 L HN 0.213 nan 8.230 nan 0.000 0.433 429 Y N -1.381 118.799 120.300 -0.199 0.000 2.293 429 Y HA -0.180 4.369 4.550 -0.002 0.000 0.291 429 Y C 2.985 178.829 175.900 -0.093 0.000 1.137 429 Y CA 1.651 59.689 58.100 -0.102 0.000 1.202 429 Y CB -0.568 37.832 38.460 -0.101 0.000 0.990 429 Y HN 0.293 nan 8.280 nan 0.000 0.537 430 S N -1.046 114.668 115.700 0.024 0.000 2.368 430 S HA -0.253 4.216 4.470 -0.002 0.000 0.224 430 S C 1.991 176.474 174.600 -0.196 0.000 1.029 430 S CA 1.255 59.427 58.200 -0.047 0.000 0.988 430 S CB -0.599 62.618 63.200 0.028 0.000 0.838 430 S HN 0.559 nan 8.310 nan 0.000 0.462 431 Y N 0.733 120.697 120.300 -0.560 0.000 2.163 431 Y HA 0.090 4.639 4.550 -0.002 0.000 0.288 431 Y C 0.711 176.244 175.900 -0.611 0.000 1.136 431 Y CA 1.464 59.141 58.100 -0.705 0.000 1.147 431 Y CB -0.201 37.647 38.460 -1.020 0.000 0.987 431 Y HN 0.283 nan 8.280 nan 0.000 0.509 432 F N 2.137 121.964 119.950 -0.204 0.000 2.974 432 F HA 0.206 4.732 4.527 -0.002 0.000 0.292 432 F C 1.606 177.279 175.800 -0.213 0.000 1.209 432 F CA -0.400 57.461 58.000 -0.232 0.000 1.366 432 F CB -0.443 38.417 39.000 -0.234 0.000 1.033 432 F HN 0.098 nan 8.300 nan 0.000 0.516 433 K N -0.033 120.318 120.400 -0.081 0.000 2.283 433 K HA -0.168 4.151 4.320 -0.002 0.000 0.202 433 K C 1.121 177.703 176.600 -0.031 0.000 1.048 433 K CA 1.720 57.984 56.287 -0.038 0.000 0.948 433 K CB -0.305 32.165 32.500 -0.051 0.000 0.742 433 K HN 0.345 nan 8.250 nan 0.000 0.458 434 D N 1.034 121.405 120.400 -0.048 0.000 2.363 434 D HA -0.104 4.535 4.640 -0.002 0.000 0.220 434 D C 0.557 176.847 176.300 -0.017 0.000 0.994 434 D CA 0.594 54.573 54.000 -0.035 0.000 0.890 434 D CB 0.183 40.952 40.800 -0.052 0.000 0.906 434 D HN 0.235 nan 8.370 nan 0.000 0.530 435 K N 0.424 120.818 120.400 -0.009 0.000 2.676 435 K HA 0.131 4.450 4.320 -0.002 0.000 0.205 435 K C 1.547 178.097 176.600 -0.084 0.000 1.084 435 K CA -0.084 56.176 56.287 -0.045 0.000 1.057 435 K CB 1.354 33.818 32.500 -0.059 0.000 0.791 435 K HN -0.046 nan 8.250 nan 0.000 0.484 436 V N -1.544 118.344 119.914 -0.044 0.000 2.324 436 V HA -0.315 3.804 4.120 -0.002 0.000 0.250 436 V C 1.485 177.584 176.094 0.008 0.000 1.060 436 V CA 1.846 64.136 62.300 -0.017 0.000 1.042 436 V CB -0.315 31.561 31.823 0.089 0.000 0.650 436 V HN 0.247 nan 8.190 nan 0.000 0.450 437 D N 0.610 121.012 120.400 0.004 0.000 2.117 437 D HA -0.103 4.536 4.640 -0.002 0.000 0.197 437 D C 2.301 178.591 176.300 -0.017 0.000 0.987 437 D CA 1.640 55.648 54.000 0.013 0.000 0.829 437 D CB -0.299 40.502 40.800 0.003 0.000 0.961 437 D HN 0.445 nan 8.370 nan 0.000 0.460 438 V N 1.142 121.013 119.914 -0.072 0.000 2.343 438 V HA -0.198 3.921 4.120 -0.002 0.000 0.247 438 V C 2.625 178.632 176.094 -0.146 0.000 1.051 438 V CA 1.055 63.280 62.300 -0.125 0.000 1.036 438 V CB -0.387 31.328 31.823 -0.180 0.000 0.654 438 V HN 0.204 nan 8.190 nan 0.000 0.451 439 L N -0.011 121.115 121.223 -0.162 0.000 2.191 439 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 439 L C 1.937 178.922 176.870 0.192 0.000 1.103 439 L CA 1.633 56.401 54.840 -0.119 0.000 0.769 439 L CB -0.600 41.153 42.059 -0.509 0.000 0.908 439 L HN 0.474 nan 8.230 nan 0.000 0.438 440 N N -1.012 117.798 118.700 0.183 0.000 2.467 440 N HA -0.096 4.643 4.740 -0.002 0.000 0.184 440 N C 1.514 177.105 175.510 0.135 0.000 1.106 440 N CA 0.056 53.265 53.050 0.265 0.000 0.892 440 N CB 0.185 38.806 38.487 0.223 0.000 0.969 440 N HN 0.383 nan 8.380 nan 0.000 0.454 441 Q N 0.378 120.201 119.800 0.039 0.000 2.311 441 Q HA 0.037 4.376 4.340 -0.002 0.000 0.203 441 Q C 0.568 176.556 176.000 -0.021 0.000 0.954 441 Q CA 0.288 56.095 55.803 0.006 0.000 0.885 441 Q CB 0.465 29.189 28.738 -0.024 0.000 0.963 441 Q HN 0.206 nan 8.270 nan 0.000 0.471 442 V N 1.025 120.855 119.914 -0.140 0.000 2.614 442 V HA 0.054 4.173 4.120 -0.002 0.000 0.291 442 V C -0.165 175.743 176.094 -0.308 0.000 1.049 442 V CA -0.436 61.691 62.300 -0.288 0.000 1.038 442 V CB 1.321 32.711 31.823 -0.722 0.000 0.980 442 V HN 0.078 nan 8.190 nan 0.000 0.481 443 D N 5.821 126.190 120.400 -0.051 0.000 2.600 443 D HA 0.079 4.718 4.640 -0.002 0.000 0.226 443 D C 0.801 177.196 176.300 0.158 0.000 1.119 443 D CA 0.086 54.126 54.000 0.067 0.000 1.051 443 D CB -0.298 40.540 40.800 0.064 0.000 1.106 443 D HN 0.795 nan 8.370 nan 0.000 0.491 444 W N 1.953 123.405 121.300 0.253 0.000 2.302 444 W HA -0.257 4.402 4.660 -0.002 0.000 0.320 444 W C 2.447 179.053 176.519 0.144 0.000 1.241 444 W CA 0.980 58.451 57.345 0.209 0.000 1.264 444 W CB -0.440 29.136 29.460 0.192 0.000 1.154 444 W HN 0.371 nan 8.180 nan 0.000 0.483 445 N N 0.617 119.556 118.700 0.399 0.000 2.036 445 N HA -0.264 4.475 4.740 -0.002 0.000 0.195 445 N C 1.801 177.437 175.510 0.210 0.000 1.037 445 N CA 2.223 55.475 53.050 0.338 0.000 0.855 445 N CB -0.419 38.242 38.487 0.289 0.000 1.033 445 N HN 0.163 nan 8.380 nan 0.000 0.423 446 A N -0.049 122.849 122.820 0.130 0.000 1.902 446 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 446 A C 1.964 179.512 177.584 -0.061 0.000 1.181 446 A CA 1.063 53.100 52.037 -0.000 0.000 0.623 446 A CB -1.189 17.751 19.000 -0.100 0.000 0.818 446 A HN 0.613 nan 8.150 nan 0.000 0.443 447 W N -0.053 121.193 121.300 -0.090 0.000 2.381 447 W HA -0.028 4.631 4.660 -0.002 0.000 0.301 447 W C 2.093 178.473 176.519 -0.231 0.000 1.205 447 W CA 1.224 58.478 57.345 -0.151 0.000 1.285 447 W CB -0.165 29.206 29.460 -0.149 0.000 1.133 447 W HN 0.210 nan 8.180 nan 0.000 0.521 448 L N -2.093 119.091 121.223 -0.066 0.000 2.162 448 L HA -0.100 4.239 4.340 -0.002 0.000 0.205 448 L C 1.133 177.750 176.870 -0.421 0.000 1.086 448 L CA 1.019 55.573 54.840 -0.476 0.000 0.778 448 L CB -0.486 40.963 42.059 -1.016 0.000 0.928 448 L HN 0.035 nan 8.230 nan 0.000 0.446 449 Y N -1.998 118.355 120.300 0.087 0.000 2.563 449 Y HA 0.290 4.839 4.550 -0.002 0.000 0.250 449 Y C 0.900 176.815 175.900 0.026 0.000 1.126 449 Y CA -0.788 57.348 58.100 0.059 0.000 1.231 449 Y CB 0.245 38.754 38.460 0.081 0.000 1.288 449 Y HN -0.158 nan 8.280 nan 0.000 0.537 450 S N 3.543 119.303 115.700 0.100 0.000 2.541 450 S HA 0.410 4.879 4.470 -0.002 0.000 0.283 450 S C -2.376 172.217 174.600 -0.011 0.000 1.196 450 S CA -1.303 56.917 58.200 0.033 0.000 1.062 450 S CB 1.207 64.397 63.200 -0.017 0.000 1.009 450 S HN -0.046 nan 8.310 nan 0.000 0.502 451 P HA 0.455 nan 4.420 nan 0.000 0.275 451 P C 0.483 177.750 177.300 -0.055 0.000 1.266 451 P CA 0.150 63.238 63.100 -0.020 0.000 0.793 451 P CB 0.133 31.826 31.700 -0.012 0.000 1.074 452 G N -0.757 108.015 108.800 -0.048 0.000 2.660 452 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.215 452 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.215 452 G C -0.754 174.057 174.900 -0.148 0.000 1.345 452 G CA -0.559 44.495 45.100 -0.076 0.000 0.877 452 G HN 0.576 nan 8.290 nan 0.000 0.549 453 L N 1.835 122.952 121.223 -0.177 0.000 2.485 453 L HA 0.279 4.618 4.340 -0.002 0.000 0.275 453 L C -1.338 175.352 176.870 -0.300 0.000 1.207 453 L CA -1.220 53.461 54.840 -0.266 0.000 0.855 453 L CB 0.176 42.120 42.059 -0.191 0.000 1.114 453 L HN 0.404 nan 8.230 nan 0.000 0.485 454 P HA -0.016 nan 4.420 nan 0.000 0.267 454 P C -1.871 175.075 177.300 -0.590 0.000 1.201 454 P CA -0.875 61.756 63.100 -0.782 0.000 0.775 454 P CB -0.089 30.938 31.700 -1.122 0.000 0.854 455 P HA -0.002 nan 4.420 nan 0.000 0.225 455 P C 0.284 177.406 177.300 -0.297 0.000 1.148 455 P CA 1.414 64.260 63.100 -0.423 0.000 0.779 455 P CB 0.532 31.985 31.700 -0.412 0.000 0.780 456 I N -1.332 119.028 120.570 -0.350 0.000 2.692 456 I HA 0.310 4.479 4.170 -0.002 0.000 0.293 456 I C -0.803 175.266 176.117 -0.080 0.000 1.200 456 I CA -1.246 59.941 61.300 -0.187 0.000 1.036 456 I CB 2.889 40.742 38.000 -0.245 0.000 1.258 456 I HN -0.375 nan 8.210 nan 0.000 0.421 457 K N 7.976 128.307 120.400 -0.116 0.000 2.227 457 K HA 0.537 4.856 4.320 -0.002 0.000 0.280 457 K C -2.398 174.084 176.600 -0.197 0.000 1.041 457 K CA -1.438 54.637 56.287 -0.353 0.000 0.905 457 K CB 1.100 33.260 32.500 -0.566 0.000 1.068 457 K HN 0.266 nan 8.250 nan 0.000 0.470 458 P HA 0.010 nan 4.420 nan 0.000 0.272 458 P C -1.055 176.040 177.300 -0.343 0.000 1.254 458 P CA -0.333 62.623 63.100 -0.239 0.000 0.795 458 P CB 0.445 31.953 31.700 -0.320 0.000 1.022 459 N N 0.485 118.948 118.700 -0.396 0.000 2.444 459 N HA 0.204 4.943 4.740 -0.002 0.000 0.271 459 N C -0.951 174.417 175.510 -0.237 0.000 1.069 459 N CA 0.081 53.001 53.050 -0.217 0.000 0.965 459 N CB 0.108 38.513 38.487 -0.135 0.000 1.092 459 N HN 0.340 nan 8.380 nan 0.000 0.476 460 Y N -0.126 120.268 120.300 0.156 0.000 2.350 460 Y HA 0.163 4.712 4.550 -0.002 0.000 0.338 460 Y C 0.665 176.731 175.900 0.276 0.000 0.961 460 Y CA -0.992 57.306 58.100 0.330 0.000 1.100 460 Y CB 1.170 39.743 38.460 0.188 0.000 1.179 460 Y HN 0.400 nan 8.280 nan 0.000 0.454 461 D N 3.522 124.211 120.400 0.480 0.000 2.443 461 D HA 0.009 4.648 4.640 -0.002 0.000 0.239 461 D C 0.265 176.698 176.300 0.222 0.000 1.136 461 D CA 0.410 54.492 54.000 0.137 0.000 0.879 461 D CB 0.967 41.629 40.800 -0.229 0.000 1.195 461 D HN 0.580 nan 8.370 nan 0.000 0.443 462 M N 2.613 122.304 119.600 0.151 0.000 2.306 462 M HA 0.004 4.483 4.480 -0.002 0.000 0.292 462 M C 1.656 178.046 176.300 0.149 0.000 1.018 462 M CA -0.065 55.329 55.300 0.157 0.000 1.007 462 M CB -0.215 32.456 32.600 0.119 0.000 1.510 462 M HN 0.310 nan 8.290 nan 0.000 0.537 463 T N 1.978 116.609 114.554 0.127 0.000 2.624 463 T HA -0.160 4.189 4.350 -0.002 0.000 0.268 463 T C 1.827 176.599 174.700 0.120 0.000 1.041 463 T CA 1.572 63.734 62.100 0.104 0.000 1.159 463 T CB -0.260 68.658 68.868 0.083 0.000 0.863 463 T HN 0.363 nan 8.240 nan 0.000 0.434 464 L N 0.328 121.650 121.223 0.165 0.000 2.558 464 L HA 0.088 4.427 4.340 -0.002 0.000 0.225 464 L C 2.511 179.542 176.870 0.268 0.000 1.128 464 L CA 0.624 55.535 54.840 0.118 0.000 0.868 464 L CB -0.296 41.736 42.059 -0.046 0.000 1.006 464 L HN 0.271 nan 8.230 nan 0.000 0.454 465 T N -1.259 113.505 114.554 0.351 0.000 2.976 465 T HA -0.034 4.315 4.350 -0.002 0.000 0.257 465 T C 1.575 176.403 174.700 0.212 0.000 1.051 465 T CA 0.753 63.058 62.100 0.342 0.000 1.141 465 T CB -0.116 68.888 68.868 0.227 0.000 0.881 465 T HN 0.336 nan 8.240 nan 0.000 0.461 466 N N 1.614 120.409 118.700 0.159 0.000 2.094 466 N HA -0.138 4.601 4.740 -0.002 0.000 0.191 466 N C 2.063 177.646 175.510 0.121 0.000 1.023 466 N CA 1.198 54.320 53.050 0.121 0.000 0.857 466 N CB -0.165 38.378 38.487 0.094 0.000 1.013 466 N HN 0.347 nan 8.380 nan 0.000 0.426 467 A N 0.153 123.043 122.820 0.116 0.000 2.015 467 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 467 A C 2.302 179.966 177.584 0.135 0.000 1.163 467 A CA 0.912 53.008 52.037 0.099 0.000 0.646 467 A CB -0.673 18.365 19.000 0.063 0.000 0.806 467 A HN 0.486 nan 8.150 nan 0.000 0.448 468 C N -0.959 118.456 119.300 0.191 0.000 2.466 468 C HA 0.039 4.498 4.460 -0.002 0.000 0.278 468 C C 2.494 177.646 174.990 0.270 0.000 1.288 468 C CA 0.704 59.879 59.018 0.261 0.000 1.722 468 C CB -1.262 26.657 27.740 0.298 0.000 2.017 468 C HN 0.633 nan 8.230 nan 0.000 0.488 469 I N 1.738 122.427 120.570 0.198 0.000 2.202 469 I HA -0.173 3.996 4.170 -0.002 0.000 0.242 469 I C 2.820 179.049 176.117 0.187 0.000 1.091 469 I CA 1.523 62.926 61.300 0.172 0.000 1.368 469 I CB -0.599 37.474 38.000 0.121 0.000 1.058 469 I HN 0.250 nan 8.210 nan 0.000 0.410 470 A N 0.522 123.439 122.820 0.161 0.000 1.892 470 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 470 A C 2.254 179.962 177.584 0.206 0.000 1.188 470 A CA 1.977 54.103 52.037 0.148 0.000 0.631 470 A CB -0.855 18.210 19.000 0.108 0.000 0.822 470 A HN 0.388 nan 8.150 nan 0.000 0.447 471 L N 0.214 121.591 121.223 0.256 0.000 2.095 471 L HA -0.061 4.278 4.340 -0.002 0.000 0.204 471 L C 2.906 180.172 176.870 0.660 0.000 1.080 471 L CA 2.334 57.388 54.840 0.356 0.000 0.759 471 L CB -0.519 41.603 42.059 0.104 0.000 0.914 471 L HN 0.538 nan 8.230 nan 0.000 0.439 472 S N -1.524 114.579 115.700 0.673 0.000 2.359 472 S HA -0.254 4.215 4.470 -0.002 0.000 0.224 472 S C 1.933 176.767 174.600 0.390 0.000 1.035 472 S CA 1.072 59.600 58.200 0.546 0.000 1.018 472 S CB -0.685 62.679 63.200 0.273 0.000 0.876 472 S HN 0.489 nan 8.310 nan 0.000 0.448 473 Q N 1.272 121.244 119.800 0.286 0.000 2.135 473 Q HA -0.012 4.327 4.340 -0.002 0.000 0.204 473 Q C 2.456 178.592 176.000 0.227 0.000 0.981 473 Q CA 1.375 57.304 55.803 0.210 0.000 0.856 473 Q CB -0.452 28.376 28.738 0.149 0.000 0.902 473 Q HN 0.658 nan 8.270 nan 0.000 0.425 474 R N -0.939 119.720 120.500 0.265 0.000 2.091 474 R HA -0.172 4.167 4.340 -0.002 0.000 0.238 474 R C 2.108 178.570 176.300 0.270 0.000 1.136 474 R CA 1.583 57.820 56.100 0.228 0.000 0.959 474 R CB -0.251 30.201 30.300 0.255 0.000 0.856 474 R HN 0.316 nan 8.270 nan 0.000 0.437 475 W N 0.471 121.955 121.300 0.306 0.000 2.407 475 W HA -0.020 4.639 4.660 -0.002 0.000 0.305 475 W C 1.959 178.562 176.519 0.140 0.000 1.196 475 W CA 0.581 58.011 57.345 0.142 0.000 1.311 475 W CB -0.211 29.300 29.460 0.086 0.000 1.135 475 W HN -0.003 nan 8.180 nan 0.000 0.514 476 I N 0.004 120.788 120.570 0.356 0.000 2.286 476 I HA -0.277 3.892 4.170 -0.002 0.000 0.248 476 I C 2.286 178.518 176.117 0.192 0.000 1.115 476 I CA 1.886 63.325 61.300 0.232 0.000 1.392 476 I CB -0.796 37.302 38.000 0.163 0.000 1.065 476 I HN -0.000 nan 8.210 nan 0.000 0.418 477 T N -1.390 113.264 114.554 0.167 0.000 3.122 477 T HA 0.437 4.785 4.350 -0.002 0.000 0.250 477 T C 0.735 175.498 174.700 0.106 0.000 1.067 477 T CA -0.149 62.023 62.100 0.119 0.000 0.966 477 T CB -0.297 68.621 68.868 0.084 0.000 1.002 477 T HN 0.200 nan 8.240 nan 0.000 0.542 478 A N 1.713 124.607 122.820 0.124 0.000 2.540 478 A HA 0.426 4.745 4.320 -0.002 0.000 0.239 478 A C 0.453 178.078 177.584 0.068 0.000 1.061 478 A CA -0.045 52.006 52.037 0.023 0.000 0.758 478 A CB 0.236 19.179 19.000 -0.095 0.000 0.991 478 A HN 0.552 nan 8.150 nan 0.000 0.502 479 K N 0.625 121.028 120.400 0.004 0.000 2.354 479 K HA 0.290 4.609 4.320 -0.002 0.000 0.238 479 K C 0.481 177.091 176.600 0.016 0.000 1.068 479 K CA -0.981 55.343 56.287 0.063 0.000 0.925 479 K CB 0.565 33.083 32.500 0.030 0.000 1.286 479 K HN 0.627 nan 8.250 nan 0.000 0.500 480 E N 1.669 121.903 120.200 0.057 0.000 2.097 480 E HA -0.207 4.142 4.350 -0.002 0.000 0.196 480 E C 1.115 177.696 176.600 -0.033 0.000 1.000 480 E CA 1.716 58.138 56.400 0.038 0.000 0.804 480 E CB -0.236 29.485 29.700 0.036 0.000 0.740 480 E HN 0.631 nan 8.360 nan 0.000 0.454 481 D N -0.233 120.134 120.400 -0.055 0.000 2.336 481 D HA -0.085 4.554 4.640 -0.002 0.000 0.229 481 D C 0.554 176.758 176.300 -0.159 0.000 1.061 481 D CA 0.312 54.259 54.000 -0.088 0.000 0.875 481 D CB -0.058 40.700 40.800 -0.070 0.000 0.904 481 D HN 0.023 nan 8.370 nan 0.000 0.525 482 D N 0.101 120.374 120.400 -0.212 0.000 2.388 482 D HA 0.081 4.720 4.640 -0.002 0.000 0.208 482 D C 2.276 178.279 176.300 -0.496 0.000 1.035 482 D CA -0.050 53.707 54.000 -0.406 0.000 0.875 482 D CB 0.465 40.991 40.800 -0.457 0.000 0.984 482 D HN 0.248 nan 8.370 nan 0.000 0.508 483 L N 0.900 121.982 121.223 -0.234 0.000 2.079 483 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 483 L C 1.670 178.501 176.870 -0.065 0.000 1.081 483 L CA 1.154 55.953 54.840 -0.069 0.000 0.752 483 L CB -0.454 41.594 42.059 -0.018 0.000 0.896 483 L HN -0.044 nan 8.230 nan 0.000 0.433 484 N N -0.877 117.752 118.700 -0.117 0.000 2.459 484 N HA -0.097 4.642 4.740 -0.002 0.000 0.181 484 N C 1.812 177.242 175.510 -0.133 0.000 1.046 484 N CA 0.793 53.788 53.050 -0.091 0.000 0.904 484 N CB 0.043 38.486 38.487 -0.073 0.000 0.964 484 N HN 0.113 nan 8.380 nan 0.000 0.444 485 S N -0.184 115.359 115.700 -0.262 0.000 2.470 485 S HA 0.116 4.585 4.470 -0.002 0.000 0.225 485 S C 0.101 174.536 174.600 -0.276 0.000 1.006 485 S CA 0.080 58.105 58.200 -0.293 0.000 0.934 485 S CB -0.111 62.859 63.200 -0.384 0.000 0.778 485 S HN 0.153 nan 8.310 nan 0.000 0.517 486 F N 3.129 122.965 119.950 -0.191 0.000 2.563 486 F HA 0.344 4.870 4.527 -0.002 0.000 0.363 486 F C 0.915 176.680 175.800 -0.059 0.000 1.123 486 F CA -0.221 57.688 58.000 -0.153 0.000 1.307 486 F CB 0.196 39.020 39.000 -0.294 0.000 1.115 486 F HN 0.062 nan 8.300 nan 0.000 0.592 487 N N 0.445 119.301 118.700 0.259 0.000 2.710 487 N HA 0.354 5.093 4.740 -0.002 0.000 0.257 487 N C 0.262 175.932 175.510 0.266 0.000 1.327 487 N CA 0.060 53.209 53.050 0.167 0.000 0.861 487 N CB 1.867 40.405 38.487 0.086 0.000 1.532 487 N HN 0.492 nan 8.380 nan 0.000 0.499 488 A N 0.514 123.434 122.820 0.166 0.000 1.986 488 A HA -0.173 4.146 4.320 -0.002 0.000 0.220 488 A C 1.823 179.450 177.584 0.071 0.000 1.171 488 A CA 2.829 54.948 52.037 0.138 0.000 0.640 488 A CB -1.244 17.791 19.000 0.058 0.000 0.811 488 A HN 0.854 nan 8.150 nan 0.000 0.451 489 T N -1.949 112.641 114.554 0.061 0.000 2.897 489 T HA -0.177 4.172 4.350 -0.002 0.000 0.271 489 T C 1.151 175.863 174.700 0.020 0.000 1.084 489 T CA 1.460 63.577 62.100 0.027 0.000 1.123 489 T CB -0.558 68.323 68.868 0.022 0.000 0.865 489 T HN 0.443 nan 8.240 nan 0.000 0.496 490 D N 1.473 121.914 120.400 0.068 0.000 2.265 490 D HA -0.008 4.631 4.640 -0.002 0.000 0.208 490 D C 1.758 177.987 176.300 -0.119 0.000 0.977 490 D CA 0.800 54.817 54.000 0.029 0.000 0.871 490 D CB -0.119 40.785 40.800 0.173 0.000 0.925 490 D HN 0.460 nan 8.370 nan 0.000 0.485 491 L N -0.261 120.866 121.223 -0.160 0.000 2.616 491 L HA 0.139 4.478 4.340 -0.002 0.000 0.229 491 L C 2.114 178.914 176.870 -0.116 0.000 1.110 491 L CA -0.052 54.658 54.840 -0.217 0.000 0.884 491 L CB 0.085 41.969 42.059 -0.291 0.000 1.115 491 L HN -0.136 nan 8.230 nan 0.000 0.481 492 K N 0.723 121.080 120.400 -0.073 0.000 2.074 492 K HA -0.165 4.154 4.320 -0.002 0.000 0.209 492 K C 0.750 177.322 176.600 -0.047 0.000 1.048 492 K CA 1.472 57.730 56.287 -0.049 0.000 0.926 492 K CB 0.184 32.666 32.500 -0.030 0.000 0.713 492 K HN 0.277 nan 8.250 nan 0.000 0.444 493 D N 0.069 120.441 120.400 -0.047 0.000 2.424 493 D HA 0.081 4.720 4.640 -0.002 0.000 0.220 493 D C -0.358 175.914 176.300 -0.048 0.000 1.150 493 D CA 0.128 54.103 54.000 -0.041 0.000 0.831 493 D CB 0.410 41.194 40.800 -0.027 0.000 0.981 493 D HN 0.143 nan 8.370 nan 0.000 0.500 494 L N 1.470 122.656 121.223 -0.062 0.000 2.289 494 L HA 0.236 4.575 4.340 -0.002 0.000 0.285 494 L C 1.008 177.841 176.870 -0.063 0.000 1.049 494 L CA -0.585 54.219 54.840 -0.061 0.000 0.804 494 L CB 1.507 43.520 42.059 -0.077 0.000 1.195 494 L HN -0.116 nan 8.230 nan 0.000 0.428 495 S N 0.256 115.918 115.700 -0.062 0.000 2.624 495 S HA 0.096 4.565 4.470 -0.002 0.000 0.263 495 S C 1.252 175.806 174.600 -0.077 0.000 1.287 495 S CA -0.200 57.954 58.200 -0.076 0.000 0.990 495 S CB 1.447 64.611 63.200 -0.060 0.000 0.950 495 S HN 0.755 nan 8.310 nan 0.000 0.561 496 S N 0.377 115.983 115.700 -0.156 0.000 2.383 496 S HA -0.260 4.209 4.470 -0.002 0.000 0.229 496 S C 1.447 175.977 174.600 -0.115 0.000 1.030 496 S CA 1.601 59.699 58.200 -0.170 0.000 1.002 496 S CB -1.248 61.807 63.200 -0.242 0.000 0.829 496 S HN 0.860 nan 8.310 nan 0.000 0.467 497 H N 1.269 120.387 119.070 0.080 0.000 2.387 497 H HA 0.039 4.594 4.556 -0.002 0.000 0.299 497 H C 2.565 178.060 175.328 0.279 0.000 1.090 497 H CA 1.771 57.940 56.048 0.202 0.000 1.332 497 H CB -0.206 29.730 29.762 0.290 0.000 1.386 497 H HN 0.513 nan 8.280 nan 0.000 0.516 498 Q N -0.144 119.794 119.800 0.231 0.000 2.123 498 Q HA -0.095 4.244 4.340 -0.002 0.000 0.199 498 Q C 1.884 178.025 176.000 0.234 0.000 0.966 498 Q CA 0.580 56.533 55.803 0.250 0.000 0.845 498 Q CB 0.066 28.841 28.738 0.062 0.000 0.907 498 Q HN 0.267 nan 8.270 nan 0.000 0.439 499 L N 1.298 122.598 121.223 0.128 0.000 2.012 499 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 499 L C 2.028 178.971 176.870 0.122 0.000 1.073 499 L CA 1.872 56.779 54.840 0.112 0.000 0.748 499 L CB -0.952 41.115 42.059 0.013 0.000 0.891 499 L HN 0.251 nan 8.230 nan 0.000 0.431 500 N N -0.656 118.100 118.700 0.092 0.000 2.104 500 N HA -0.243 4.496 4.740 -0.002 0.000 0.190 500 N C 1.863 177.427 175.510 0.090 0.000 1.024 500 N CA 1.363 54.453 53.050 0.067 0.000 0.853 500 N CB -0.016 38.539 38.487 0.113 0.000 1.008 500 N HN 0.278 nan 8.380 nan 0.000 0.424 501 E N -0.333 119.981 120.200 0.191 0.000 2.072 501 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 501 E C 1.704 178.385 176.600 0.136 0.000 0.985 501 E CA 0.833 57.318 56.400 0.142 0.000 0.801 501 E CB -0.684 29.153 29.700 0.227 0.000 0.750 501 E HN 0.467 nan 8.360 nan 0.000 0.452 502 F N 0.843 120.833 119.950 0.066 0.000 2.065 502 F HA -0.215 4.311 4.527 -0.002 0.000 0.298 502 F C 1.812 177.617 175.800 0.008 0.000 1.112 502 F CA 1.851 59.881 58.000 0.051 0.000 1.212 502 F CB -0.602 38.429 39.000 0.053 0.000 0.975 502 F HN 0.078 nan 8.300 nan 0.000 0.476 503 L N 0.172 121.172 121.223 -0.371 0.000 2.046 503 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 503 L C 2.877 179.567 176.870 -0.300 0.000 1.077 503 L CA 1.219 55.775 54.840 -0.473 0.000 0.747 503 L CB -1.338 40.531 42.059 -0.316 0.000 0.896 503 L HN 0.311 nan 8.230 nan 0.000 0.432 504 A N -0.355 122.362 122.820 -0.171 0.000 1.892 504 A HA -0.299 4.020 4.320 -0.002 0.000 0.218 504 A C 2.250 179.755 177.584 -0.132 0.000 1.188 504 A CA 1.941 53.902 52.037 -0.127 0.000 0.631 504 A CB -0.609 18.348 19.000 -0.072 0.000 0.822 504 A HN 0.483 nan 8.150 nan 0.000 0.447 505 Q N -1.123 118.607 119.800 -0.116 0.000 2.096 505 Q HA -0.136 4.203 4.340 -0.002 0.000 0.204 505 Q C 2.182 178.113 176.000 -0.115 0.000 0.982 505 Q CA 2.010 57.764 55.803 -0.080 0.000 0.850 505 Q CB -0.344 28.388 28.738 -0.011 0.000 0.901 505 Q HN 0.727 nan 8.270 nan 0.000 0.422 506 T N 1.093 115.506 114.554 -0.235 0.000 2.904 506 T HA -0.098 4.251 4.350 -0.002 0.000 0.267 506 T C 1.664 176.261 174.700 -0.172 0.000 1.059 506 T CA 0.624 62.587 62.100 -0.229 0.000 1.137 506 T CB -0.135 68.462 68.868 -0.451 0.000 0.879 506 T HN 0.107 nan 8.240 nan 0.000 0.467 507 L N 1.375 122.482 121.223 -0.194 0.000 2.131 507 L HA -0.014 4.325 4.340 -0.002 0.000 0.210 507 L C 2.317 179.111 176.870 -0.128 0.000 1.092 507 L CA 1.629 56.366 54.840 -0.173 0.000 0.759 507 L CB -0.682 41.255 42.059 -0.203 0.000 0.903 507 L HN 0.224 nan 8.230 nan 0.000 0.435 508 Q N -0.849 118.889 119.800 -0.105 0.000 2.291 508 Q HA -0.089 4.250 4.340 -0.002 0.000 0.206 508 Q C 1.014 176.980 176.000 -0.057 0.000 0.976 508 Q CA 0.776 56.534 55.803 -0.075 0.000 0.875 508 Q CB 0.069 28.773 28.738 -0.056 0.000 0.927 508 Q HN 0.404 nan 8.270 nan 0.000 0.450 509 R N -0.346 120.122 120.500 -0.053 0.000 2.507 509 R HA 0.325 4.664 4.340 -0.002 0.000 0.298 509 R C -0.132 176.144 176.300 -0.040 0.000 0.999 509 R CA -0.061 56.021 56.100 -0.030 0.000 1.082 509 R CB 0.391 30.692 30.300 0.001 0.000 1.246 509 R HN 0.020 nan 8.270 nan 0.000 0.553 510 A N 3.330 126.107 122.820 -0.071 0.000 2.445 510 A HA 0.342 4.661 4.320 -0.002 0.000 0.242 510 A C -1.733 175.804 177.584 -0.077 0.000 1.075 510 A CA -0.753 51.231 52.037 -0.087 0.000 0.777 510 A CB -0.234 18.692 19.000 -0.124 0.000 1.013 510 A HN 0.014 nan 8.150 nan 0.000 0.493 511 P HA 0.460 nan 4.420 nan 0.000 0.278 511 P C -0.974 176.283 177.300 -0.072 0.000 1.238 511 P CA -0.362 62.677 63.100 -0.101 0.000 0.794 511 P CB 0.732 32.362 31.700 -0.116 0.000 0.955 512 L N 4.037 125.218 121.223 -0.070 0.000 2.375 512 L HA 0.478 4.817 4.340 -0.002 0.000 0.268 512 L C -2.079 174.734 176.870 -0.095 0.000 1.058 512 L CA -2.038 52.786 54.840 -0.026 0.000 0.803 512 L CB 0.190 42.274 42.059 0.041 0.000 1.212 512 L HN 0.293 nan 8.230 nan 0.000 0.451 513 P HA -0.016 nan 4.420 nan 0.000 0.266 513 P C 0.537 177.696 177.300 -0.235 0.000 1.195 513 P CA -0.261 62.671 63.100 -0.280 0.000 0.768 513 P CB 0.494 31.834 31.700 -0.599 0.000 0.838 514 L N 4.568 125.665 121.223 -0.210 0.000 2.021 514 L HA -0.179 4.160 4.340 -0.002 0.000 0.215 514 L C 2.266 178.983 176.870 -0.255 0.000 1.074 514 L CA 2.764 57.462 54.840 -0.236 0.000 0.760 514 L CB -1.658 40.288 42.059 -0.189 0.000 0.889 514 L HN 0.560 nan 8.230 nan 0.000 0.433 515 G N -2.282 106.414 108.800 -0.174 0.000 2.442 515 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.219 515 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.219 515 G C 1.360 176.314 174.900 0.090 0.000 1.141 515 G CA 1.077 46.137 45.100 -0.066 0.000 0.763 515 G HN 0.552 nan 8.290 nan 0.000 0.554 516 H N 0.414 119.474 119.070 -0.018 0.000 2.326 516 H HA 0.036 4.591 4.556 -0.002 0.000 0.301 516 H C 2.701 178.044 175.328 0.025 0.000 1.081 516 H CA 0.569 56.696 56.048 0.131 0.000 1.334 516 H CB -0.304 29.583 29.762 0.207 0.000 1.385 516 H HN 0.210 nan 8.280 nan 0.000 0.504 517 I N 1.035 121.594 120.570 -0.019 0.000 2.286 517 I HA -0.199 3.970 4.170 -0.002 0.000 0.248 517 I C 2.076 177.996 176.117 -0.329 0.000 1.115 517 I CA 1.067 62.268 61.300 -0.165 0.000 1.392 517 I CB -0.822 37.041 38.000 -0.229 0.000 1.065 517 I HN 0.191 nan 8.210 nan 0.000 0.418 518 K N 0.322 120.371 120.400 -0.584 0.000 2.063 518 K HA -0.226 4.093 4.320 -0.002 0.000 0.208 518 K C 2.243 178.731 176.600 -0.186 0.000 1.048 518 K CA 1.409 57.323 56.287 -0.622 0.000 0.928 518 K CB -0.155 32.033 32.500 -0.520 0.000 0.713 518 K HN 0.021 nan 8.250 nan 0.000 0.442 519 R N 1.201 121.663 120.500 -0.063 0.000 2.092 519 R HA -0.009 4.330 4.340 -0.002 0.000 0.231 519 R C 2.047 178.329 176.300 -0.029 0.000 1.119 519 R CA 1.320 57.445 56.100 0.042 0.000 0.970 519 R CB -0.307 30.101 30.300 0.180 0.000 0.864 519 R HN 0.174 nan 8.270 nan 0.000 0.440 520 M N -0.103 119.381 119.600 -0.192 0.000 2.108 520 M HA -0.230 4.249 4.480 -0.002 0.000 0.261 520 M C 1.996 178.040 176.300 -0.426 0.000 1.066 520 M CA 2.150 57.098 55.300 -0.587 0.000 1.107 520 M CB -0.077 32.147 32.600 -0.627 0.000 1.356 520 M HN 0.209 nan 8.290 nan 0.000 0.406 521 Q N 0.401 120.168 119.800 -0.056 0.000 2.172 521 Q HA -0.180 4.159 4.340 -0.002 0.000 0.200 521 Q C 1.618 177.600 176.000 -0.030 0.000 0.964 521 Q CA 1.975 57.805 55.803 0.045 0.000 0.855 521 Q CB -0.277 28.794 28.738 0.555 0.000 0.918 521 Q HN 0.627 nan 8.270 nan 0.000 0.444 522 E N -0.789 119.394 120.200 -0.028 0.000 2.110 522 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 522 E C 1.592 178.139 176.600 -0.088 0.000 0.988 522 E CA 1.792 58.176 56.400 -0.026 0.000 0.804 522 E CB 0.144 29.839 29.700 -0.007 0.000 0.745 522 E HN 0.414 nan 8.360 nan 0.000 0.458 523 V N -2.307 117.482 119.914 -0.209 0.000 3.431 523 V HA 0.047 4.166 4.120 -0.002 0.000 0.253 523 V C 1.372 177.348 176.094 -0.197 0.000 1.184 523 V CA 0.430 62.593 62.300 -0.229 0.000 1.104 523 V CB -0.328 31.344 31.823 -0.251 0.000 0.799 523 V HN 0.160 nan 8.190 nan 0.000 0.462 524 Y N 0.481 120.557 120.300 -0.373 0.000 2.498 524 Y HA 0.388 4.937 4.550 -0.002 0.000 0.259 524 Y C 1.359 176.910 175.900 -0.581 0.000 1.086 524 Y CA -0.646 57.067 58.100 -0.645 0.000 1.287 524 Y CB -0.789 36.847 38.460 -1.374 0.000 1.146 524 Y HN 0.464 nan 8.280 nan 0.000 0.523 525 N N 0.314 118.835 118.700 -0.299 0.000 2.714 525 N HA -0.236 4.503 4.740 -0.002 0.000 0.253 525 N C -0.139 175.267 175.510 -0.174 0.000 1.024 525 N CA -0.132 52.819 53.050 -0.165 0.000 0.726 525 N CB -0.968 37.477 38.487 -0.071 0.000 0.908 525 N HN 0.062 nan 8.380 nan 0.000 0.542 526 F N 0.302 119.996 119.950 -0.427 0.000 2.451 526 F HA -0.024 4.502 4.527 -0.002 0.000 0.299 526 F C 2.082 177.597 175.800 -0.474 0.000 1.101 526 F CA 0.898 58.452 58.000 -0.743 0.000 1.436 526 F CB -0.491 37.418 39.000 -1.818 0.000 1.074 526 F HN 0.370 nan 8.300 nan 0.000 0.553 527 N N -0.268 118.468 118.700 0.060 0.000 2.309 527 N HA -0.079 4.660 4.740 -0.002 0.000 0.182 527 N C 1.805 177.376 175.510 0.101 0.000 1.018 527 N CA 0.700 53.882 53.050 0.220 0.000 0.876 527 N CB -0.128 38.497 38.487 0.229 0.000 0.972 527 N HN 0.183 nan 8.380 nan 0.000 0.434 528 A N 0.397 123.248 122.820 0.051 0.000 2.238 528 A HA 0.161 4.480 4.320 -0.002 0.000 0.208 528 A C 0.678 178.275 177.584 0.022 0.000 1.177 528 A CA 0.093 52.148 52.037 0.030 0.000 0.804 528 A CB -0.051 18.958 19.000 0.015 0.000 0.823 528 A HN 0.134 nan 8.150 nan 0.000 0.482 529 I N 0.772 121.358 120.570 0.026 0.000 2.342 529 I HA 0.144 4.313 4.170 -0.002 0.000 0.291 529 I C 0.412 176.532 176.117 0.006 0.000 1.010 529 I CA -0.471 60.835 61.300 0.011 0.000 1.308 529 I CB 1.220 39.223 38.000 0.005 0.000 1.400 529 I HN 0.116 nan 8.210 nan 0.000 0.488 530 N N 3.603 122.301 118.700 -0.003 0.000 2.299 530 N HA -0.017 4.722 4.740 -0.002 0.000 0.187 530 N C 0.465 175.966 175.510 -0.014 0.000 1.099 530 N CA 0.161 53.208 53.050 -0.006 0.000 0.867 530 N CB 0.061 38.546 38.487 -0.003 0.000 0.974 530 N HN 0.532 nan 8.380 nan 0.000 0.477 531 N N 2.028 120.717 118.700 -0.018 0.000 2.386 531 N HA -0.077 4.662 4.740 -0.002 0.000 0.273 531 N C 1.258 176.742 175.510 -0.043 0.000 1.331 531 N CA 0.196 53.237 53.050 -0.016 0.000 0.891 531 N CB 0.686 39.158 38.487 -0.025 0.000 1.139 531 N HN 0.164 nan 8.380 nan 0.000 0.487 532 S N 3.588 119.258 115.700 -0.050 0.000 2.383 532 S HA -0.154 4.315 4.470 -0.002 0.000 0.229 532 S C 1.282 175.679 174.600 -0.338 0.000 1.030 532 S CA 0.829 58.894 58.200 -0.225 0.000 1.002 532 S CB -0.063 63.051 63.200 -0.143 0.000 0.829 532 S HN 0.616 nan 8.310 nan 0.000 0.467 533 E N 1.323 121.494 120.200 -0.049 0.000 2.047 533 E HA -0.006 4.342 4.350 -0.002 0.000 0.191 533 E C 2.187 178.824 176.600 0.062 0.000 0.987 533 E CA 1.199 57.659 56.400 0.100 0.000 0.799 533 E CB -0.407 29.411 29.700 0.197 0.000 0.752 533 E HN 0.620 nan 8.360 nan 0.000 0.449 534 I N 0.676 121.239 120.570 -0.012 0.000 2.202 534 I HA -0.247 3.922 4.170 -0.002 0.000 0.242 534 I C 2.831 178.912 176.117 -0.060 0.000 1.091 534 I CA 0.977 62.228 61.300 -0.081 0.000 1.368 534 I CB -0.218 37.699 38.000 -0.139 0.000 1.058 534 I HN -0.006 nan 8.210 nan 0.000 0.410 535 R N 0.452 120.931 120.500 -0.035 0.000 2.081 535 R HA -0.235 4.104 4.340 -0.002 0.000 0.235 535 R C 2.415 178.730 176.300 0.026 0.000 1.131 535 R CA 1.806 57.932 56.100 0.044 0.000 0.960 535 R CB -0.382 29.913 30.300 -0.007 0.000 0.856 535 R HN 0.261 nan 8.270 nan 0.000 0.436 536 F N 1.477 121.278 119.950 -0.248 0.000 2.046 536 F HA -0.214 4.312 4.527 -0.002 0.000 0.297 536 F C 2.097 177.822 175.800 -0.124 0.000 1.123 536 F CA 1.771 59.614 58.000 -0.262 0.000 1.199 536 F CB -0.355 38.378 39.000 -0.444 0.000 0.972 536 F HN -0.093 nan 8.300 nan 0.000 0.474 537 R N -0.230 120.046 120.500 -0.374 0.000 2.081 537 R HA -0.240 4.099 4.340 -0.002 0.000 0.235 537 R C 2.434 178.577 176.300 -0.261 0.000 1.131 537 R CA 1.741 57.570 56.100 -0.450 0.000 0.960 537 R CB -1.413 28.745 30.300 -0.236 0.000 0.856 537 R HN 0.672 nan 8.270 nan 0.000 0.436 538 W N 1.949 123.051 121.300 -0.330 0.000 2.335 538 W HA -0.206 4.453 4.660 -0.002 0.000 0.311 538 W C 1.378 177.795 176.519 -0.171 0.000 1.213 538 W CA 1.272 58.466 57.345 -0.251 0.000 1.274 538 W CB -0.187 29.130 29.460 -0.237 0.000 1.148 538 W HN 0.080 nan 8.180 nan 0.000 0.498 539 L N 0.526 121.509 121.223 -0.399 0.000 2.201 539 L HA -0.148 4.191 4.340 -0.002 0.000 0.212 539 L C 2.869 179.488 176.870 -0.418 0.000 1.105 539 L CA 0.967 55.508 54.840 -0.499 0.000 0.775 539 L CB -0.730 41.163 42.059 -0.277 0.000 0.913 539 L HN -0.038 nan 8.230 nan 0.000 0.440 540 R N -0.222 120.034 120.500 -0.407 0.000 2.066 540 R HA -0.162 4.177 4.340 -0.002 0.000 0.232 540 R C 2.229 178.331 176.300 -0.331 0.000 1.131 540 R CA 1.137 57.014 56.100 -0.371 0.000 0.955 540 R CB -0.548 29.459 30.300 -0.488 0.000 0.851 540 R HN 0.150 nan 8.270 nan 0.000 0.432 541 L N 0.907 121.926 121.223 -0.339 0.000 2.043 541 L HA -0.267 4.072 4.340 -0.002 0.000 0.212 541 L C 2.184 178.861 176.870 -0.323 0.000 1.075 541 L CA 1.761 56.428 54.840 -0.289 0.000 0.752 541 L CB -0.523 41.402 42.059 -0.222 0.000 0.891 541 L HN 0.231 nan 8.230 nan 0.000 0.432 542 C N -0.967 118.061 119.300 -0.453 0.000 2.446 542 C HA -0.083 4.376 4.460 -0.002 0.000 0.277 542 C C 2.655 177.495 174.990 -0.250 0.000 1.275 542 C CA 0.308 59.116 59.018 -0.350 0.000 1.727 542 C CB -0.822 26.611 27.740 -0.511 0.000 2.010 542 C HN 0.545 nan 8.230 nan 0.000 0.486 543 I N 0.727 121.126 120.570 -0.285 0.000 2.252 543 I HA -0.163 4.006 4.170 -0.002 0.000 0.245 543 I C 2.518 178.393 176.117 -0.404 0.000 1.102 543 I CA 1.585 62.724 61.300 -0.269 0.000 1.385 543 I CB -1.574 36.338 38.000 -0.147 0.000 1.064 543 I HN 0.484 nan 8.210 nan 0.000 0.414 544 Q N -0.037 119.582 119.800 -0.301 0.000 2.291 544 Q HA -0.066 4.273 4.340 -0.002 0.000 0.205 544 Q C 1.726 177.548 176.000 -0.297 0.000 0.970 544 Q CA 1.029 56.670 55.803 -0.271 0.000 0.876 544 Q CB 0.076 28.694 28.738 -0.201 0.000 0.935 544 Q HN 0.329 nan 8.270 nan 0.000 0.455 545 S N 0.235 115.756 115.700 -0.299 0.000 2.597 545 S HA 0.065 4.534 4.470 -0.002 0.000 0.224 545 S C -0.231 174.186 174.600 -0.305 0.000 0.955 545 S CA -0.074 57.974 58.200 -0.254 0.000 0.933 545 S CB 0.351 63.434 63.200 -0.194 0.000 0.788 545 S HN 0.222 nan 8.310 nan 0.000 0.488 546 K N -0.288 119.775 120.400 -0.561 0.000 3.291 546 K HA -0.151 4.168 4.320 -0.002 0.000 0.290 546 K C -0.782 175.691 176.600 -0.211 0.000 1.235 546 K CA 0.463 56.274 56.287 -0.793 0.000 0.848 546 K CB -1.965 30.322 32.500 -0.354 0.000 1.295 546 K HN 0.526 nan 8.250 nan 0.000 0.497 547 W N 3.023 124.131 121.300 -0.320 0.000 2.481 547 W HA 0.177 4.836 4.660 -0.002 0.000 0.320 547 W C 1.198 177.767 176.519 0.084 0.000 1.209 547 W CA -0.668 56.620 57.345 -0.095 0.000 1.400 547 W CB 0.024 29.390 29.460 -0.155 0.000 1.361 547 W HN 0.158 nan 8.180 nan 0.000 0.456 548 E N 2.051 122.522 120.200 0.451 0.000 2.150 548 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 548 E C 1.284 177.874 176.600 -0.017 0.000 0.985 548 E CA 1.371 57.931 56.400 0.266 0.000 0.814 548 E CB 0.288 30.109 29.700 0.203 0.000 0.752 548 E HN 0.482 nan 8.360 nan 0.000 0.466 549 D N 0.408 120.656 120.400 -0.252 0.000 2.264 549 D HA -0.112 4.527 4.640 -0.002 0.000 0.208 549 D C 1.661 177.633 176.300 -0.546 0.000 0.966 549 D CA 0.800 54.534 54.000 -0.443 0.000 0.864 549 D CB 0.100 40.559 40.800 -0.567 0.000 0.933 549 D HN 0.137 nan 8.370 nan 0.000 0.499 550 A N 0.701 123.143 122.820 -0.631 0.000 2.167 550 A HA 0.004 4.323 4.320 -0.002 0.000 0.214 550 A C 2.197 179.640 177.584 -0.234 0.000 1.151 550 A CA 0.024 51.782 52.037 -0.465 0.000 0.735 550 A CB -0.372 18.346 19.000 -0.470 0.000 0.802 550 A HN 0.099 nan 8.150 nan 0.000 0.467 551 I N 0.893 121.383 120.570 -0.132 0.000 2.091 551 I HA -0.215 3.954 4.170 -0.002 0.000 0.239 551 I C -0.256 175.795 176.117 -0.109 0.000 1.061 551 I CA 1.934 63.191 61.300 -0.073 0.000 1.317 551 I CB -1.024 36.951 38.000 -0.042 0.000 1.031 551 I HN 0.250 nan 8.210 nan 0.000 0.401 552 P HA -0.140 nan 4.420 nan 0.000 0.218 552 P C 1.922 179.156 177.300 -0.110 0.000 1.149 552 P CA 1.565 64.605 63.100 -0.099 0.000 0.817 552 P CB -0.067 31.582 31.700 -0.085 0.000 0.785 553 L N -0.368 120.774 121.223 -0.136 0.000 2.027 553 L HA -0.112 4.227 4.340 -0.002 0.000 0.206 553 L C 2.789 179.581 176.870 -0.129 0.000 1.074 553 L CA 1.752 56.517 54.840 -0.125 0.000 0.745 553 L CB -1.401 40.571 42.059 -0.145 0.000 0.898 553 L HN -0.060 nan 8.230 nan 0.000 0.433 554 A N -0.054 122.673 122.820 -0.156 0.000 1.969 554 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 554 A C 2.285 179.747 177.584 -0.205 0.000 1.169 554 A CA 1.195 53.134 52.037 -0.164 0.000 0.635 554 A CB -0.583 18.318 19.000 -0.164 0.000 0.810 554 A HN 0.331 nan 8.150 nan 0.000 0.445 555 L N -0.750 120.356 121.223 -0.194 0.000 2.017 555 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 555 L C 2.623 179.375 176.870 -0.197 0.000 1.073 555 L CA 1.917 56.620 54.840 -0.228 0.000 0.745 555 L CB -0.402 41.569 42.059 -0.147 0.000 0.894 555 L HN 0.439 nan 8.230 nan 0.000 0.432 556 K N 0.064 120.387 120.400 -0.128 0.000 2.001 556 K HA -0.286 4.033 4.320 -0.002 0.000 0.214 556 K C 2.240 178.786 176.600 -0.090 0.000 1.050 556 K CA 2.121 58.356 56.287 -0.087 0.000 0.934 556 K CB -0.198 32.266 32.500 -0.061 0.000 0.718 556 K HN 0.139 nan 8.250 nan 0.000 0.443 557 M N -0.016 119.528 119.600 -0.094 0.000 2.159 557 M HA -0.157 4.322 4.480 -0.002 0.000 0.263 557 M C 1.959 178.216 176.300 -0.072 0.000 1.063 557 M CA 1.791 57.048 55.300 -0.071 0.000 1.110 557 M CB -0.083 32.474 32.600 -0.071 0.000 1.374 557 M HN 0.307 nan 8.290 nan 0.000 0.411 558 A N -0.530 122.194 122.820 -0.160 0.000 2.015 558 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 558 A C 2.004 179.536 177.584 -0.087 0.000 1.163 558 A CA 2.043 53.958 52.037 -0.205 0.000 0.646 558 A CB -0.875 17.742 19.000 -0.638 0.000 0.806 558 A HN 0.690 nan 8.150 nan 0.000 0.448 559 T N -4.504 109.970 114.554 -0.134 0.000 2.971 559 T HA 0.213 4.562 4.350 -0.002 0.000 0.252 559 T C 1.252 175.936 174.700 -0.027 0.000 1.022 559 T CA 0.615 62.642 62.100 -0.122 0.000 0.980 559 T CB 0.081 68.654 68.868 -0.490 0.000 1.044 559 T HN 0.446 nan 8.240 nan 0.000 0.501 560 E N 1.098 121.291 120.200 -0.011 0.000 2.502 560 E HA 0.088 4.437 4.350 -0.002 0.000 0.194 560 E C 0.209 176.840 176.600 0.052 0.000 1.062 560 E CA 0.171 56.590 56.400 0.032 0.000 0.867 560 E CB 0.245 29.955 29.700 0.016 0.000 0.888 560 E HN 0.748 nan 8.360 nan 0.000 0.510 561 Q N -2.848 116.988 119.800 0.060 0.000 2.482 561 Q HA 0.457 4.796 4.340 -0.002 0.000 0.286 561 Q C 0.169 176.222 176.000 0.089 0.000 1.007 561 Q CA -0.699 55.155 55.803 0.084 0.000 0.801 561 Q CB 0.945 29.747 28.738 0.107 0.000 1.455 561 Q HN -0.059 nan 8.270 nan 0.000 0.398 562 G N 0.005 108.847 108.800 0.070 0.000 3.062 562 G HA2 0.044 4.003 3.960 -0.002 0.000 0.228 562 G HA3 0.044 4.003 3.960 -0.002 0.000 0.228 562 G C -0.078 174.772 174.900 -0.083 0.000 1.094 562 G CA -0.442 44.676 45.100 0.031 0.000 0.782 562 G HN 0.509 nan 8.290 nan 0.000 0.541 563 R N 1.057 121.495 120.500 -0.104 0.000 2.549 563 R HA 0.061 4.400 4.340 -0.002 0.000 0.336 563 R C 1.526 177.622 176.300 -0.339 0.000 0.891 563 R CA -0.019 55.907 56.100 -0.289 0.000 1.102 563 R CB 0.073 30.169 30.300 -0.340 0.000 0.899 563 R HN 0.194 nan 8.270 nan 0.000 0.407 564 M N 3.928 123.279 119.600 -0.415 0.000 2.213 564 M HA -0.227 4.252 4.480 -0.002 0.000 0.263 564 M C 2.099 178.235 176.300 -0.272 0.000 1.062 564 M CA 1.825 56.941 55.300 -0.308 0.000 1.105 564 M CB -0.253 32.127 32.600 -0.367 0.000 1.385 564 M HN 0.606 nan 8.290 nan 0.000 0.417 565 K N 0.632 120.783 120.400 -0.416 0.000 2.152 565 K HA -0.169 4.150 4.320 -0.002 0.000 0.206 565 K C 1.347 177.580 176.600 -0.610 0.000 1.048 565 K CA 1.541 57.545 56.287 -0.471 0.000 0.933 565 K CB -0.010 32.139 32.500 -0.585 0.000 0.721 565 K HN 0.166 nan 8.250 nan 0.000 0.447 566 F N 0.995 120.604 119.950 -0.569 0.000 2.274 566 F HA 0.108 4.634 4.527 -0.002 0.000 0.288 566 F C 2.526 178.220 175.800 -0.177 0.000 1.069 566 F CA 0.711 58.301 58.000 -0.684 0.000 1.343 566 F CB -1.029 37.701 39.000 -0.449 0.000 1.089 566 F HN -0.060 nan 8.300 nan 0.000 0.517 567 T N 0.513 115.116 114.554 0.083 0.000 2.746 567 T HA -0.131 4.218 4.350 -0.002 0.000 0.267 567 T C 2.181 177.025 174.700 0.240 0.000 1.039 567 T CA 1.363 63.556 62.100 0.156 0.000 1.142 567 T CB -0.147 68.810 68.868 0.148 0.000 0.866 567 T HN 0.097 nan 8.240 nan 0.000 0.444 568 R N 0.665 121.243 120.500 0.131 0.000 2.070 568 R HA -0.052 4.287 4.340 -0.002 0.000 0.232 568 R C -0.495 175.903 176.300 0.162 0.000 1.138 568 R CA 1.559 57.735 56.100 0.127 0.000 0.936 568 R CB -1.263 29.052 30.300 0.024 0.000 0.839 568 R HN 0.335 nan 8.270 nan 0.000 0.429 569 P HA -0.098 nan 4.420 nan 0.000 0.221 569 P C 1.072 178.467 177.300 0.159 0.000 1.150 569 P CA 1.052 64.257 63.100 0.174 0.000 0.800 569 P CB 0.035 31.903 31.700 0.280 0.000 0.787 570 L N -2.350 118.990 121.223 0.195 0.000 2.017 570 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 570 L C 2.284 179.139 176.870 -0.024 0.000 1.073 570 L CA 1.554 56.424 54.840 0.049 0.000 0.745 570 L CB -0.840 41.219 42.059 -0.001 0.000 0.894 570 L HN -0.076 nan 8.230 nan 0.000 0.432 571 F N 0.260 120.224 119.950 0.024 0.000 2.171 571 F HA -0.220 4.306 4.527 -0.002 0.000 0.300 571 F C 2.594 178.388 175.800 -0.010 0.000 1.090 571 F CA 1.464 59.459 58.000 -0.010 0.000 1.293 571 F CB -0.296 38.677 39.000 -0.045 0.000 1.013 571 F HN -0.076 nan 8.300 nan 0.000 0.486 572 K N -0.038 120.469 120.400 0.178 0.000 2.025 572 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 572 K C 1.742 178.390 176.600 0.081 0.000 1.049 572 K CA 1.605 57.953 56.287 0.100 0.000 0.933 572 K CB -0.207 32.328 32.500 0.058 0.000 0.714 572 K HN 0.078 nan 8.250 nan 0.000 0.438 573 D N 0.773 121.206 120.400 0.054 0.000 2.144 573 D HA -0.136 4.503 4.640 -0.002 0.000 0.199 573 D C 1.816 178.166 176.300 0.083 0.000 0.984 573 D CA 0.955 54.973 54.000 0.029 0.000 0.834 573 D CB -0.025 40.755 40.800 -0.033 0.000 0.955 573 D HN 0.144 nan 8.370 nan 0.000 0.465 574 L N 0.231 121.501 121.223 0.079 0.000 2.156 574 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 574 L C 2.361 179.318 176.870 0.145 0.000 1.095 574 L CA 0.790 55.693 54.840 0.103 0.000 0.770 574 L CB -0.202 41.862 42.059 0.009 0.000 0.914 574 L HN -0.035 nan 8.230 nan 0.000 0.439 575 A N -0.213 122.701 122.820 0.157 0.000 1.968 575 A HA -0.014 4.305 4.320 -0.002 0.000 0.217 575 A C 2.432 180.175 177.584 0.265 0.000 1.169 575 A CA 1.373 53.547 52.037 0.228 0.000 0.638 575 A CB -0.429 18.683 19.000 0.186 0.000 0.812 575 A HN 0.360 nan 8.150 nan 0.000 0.446 576 A N -1.403 121.523 122.820 0.176 0.000 2.016 576 A HA 0.253 4.572 4.320 -0.002 0.000 0.217 576 A C 0.709 178.410 177.584 0.196 0.000 1.162 576 A CA 0.148 52.266 52.037 0.136 0.000 0.662 576 A CB -0.300 18.747 19.000 0.078 0.000 0.812 576 A HN 0.443 nan 8.150 nan 0.000 0.450 577 F N 2.724 122.692 119.950 0.030 0.000 2.438 577 F HA 0.245 4.771 4.527 -0.002 0.000 0.360 577 F C 1.008 176.834 175.800 0.044 0.000 1.118 577 F CA -1.749 56.261 58.000 0.018 0.000 1.164 577 F CB 0.508 39.508 39.000 0.000 0.000 1.131 577 F HN 0.362 nan 8.300 nan 0.000 0.527 578 D N 4.131 124.600 120.400 0.115 0.000 2.182 578 D HA -0.214 4.425 4.640 -0.002 0.000 0.201 578 D C 1.318 177.473 176.300 -0.242 0.000 0.986 578 D CA 1.254 55.219 54.000 -0.058 0.000 0.847 578 D CB -0.110 40.681 40.800 -0.015 0.000 0.942 578 D HN 0.399 nan 8.370 nan 0.000 0.467 579 K N 0.325 120.323 120.400 -0.670 0.000 2.148 579 K HA -0.018 4.301 4.320 -0.002 0.000 0.204 579 K C 2.139 178.456 176.600 -0.472 0.000 1.050 579 K CA 1.310 57.198 56.287 -0.664 0.000 0.942 579 K CB -0.148 31.760 32.500 -0.987 0.000 0.724 579 K HN 0.427 nan 8.250 nan 0.000 0.446 580 S N -0.672 114.740 115.700 -0.480 0.000 2.512 580 S HA -0.002 4.466 4.470 -0.002 0.000 0.216 580 S C 1.726 176.299 174.600 -0.045 0.000 1.006 580 S CA -0.283 57.799 58.200 -0.196 0.000 0.915 580 S CB -0.263 62.871 63.200 -0.110 0.000 0.824 580 S HN 0.298 nan 8.310 nan 0.000 0.497 581 H N 2.658 121.675 119.070 -0.090 0.000 2.252 581 H HA -0.182 4.373 4.556 -0.002 0.000 0.292 581 H C 1.099 176.432 175.328 0.008 0.000 1.082 581 H CA 2.566 58.606 56.048 -0.014 0.000 1.229 581 H CB -0.529 29.225 29.762 -0.014 0.000 1.353 581 H HN 0.312 nan 8.280 nan 0.000 0.488 582 D N 0.253 120.644 120.400 -0.016 0.000 2.116 582 D HA -0.185 4.454 4.640 -0.002 0.000 0.193 582 D C 2.435 178.695 176.300 -0.065 0.000 0.998 582 D CA 1.391 55.359 54.000 -0.053 0.000 0.836 582 D CB -0.585 40.237 40.800 0.035 0.000 0.951 582 D HN 0.522 nan 8.370 nan 0.000 0.449 583 Q N 0.020 119.798 119.800 -0.037 0.000 2.084 583 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 583 Q C 2.034 178.048 176.000 0.023 0.000 0.978 583 Q CA 1.654 57.451 55.803 -0.010 0.000 0.844 583 Q CB -0.105 28.619 28.738 -0.023 0.000 0.898 583 Q HN 0.247 nan 8.270 nan 0.000 0.426 584 A N -0.229 122.598 122.820 0.011 0.000 1.883 584 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 584 A C 2.215 179.905 177.584 0.177 0.000 1.186 584 A CA 1.753 53.861 52.037 0.120 0.000 0.624 584 A CB -0.908 18.154 19.000 0.102 0.000 0.822 584 A HN 0.315 nan 8.150 nan 0.000 0.444 585 V N -0.181 119.727 119.914 -0.011 0.000 2.358 585 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 585 V C 2.660 178.813 176.094 0.097 0.000 1.047 585 V CA 2.286 64.590 62.300 0.005 0.000 1.035 585 V CB -0.784 30.950 31.823 -0.148 0.000 0.658 585 V HN 0.655 nan 8.190 nan 0.000 0.452 586 R N -0.225 120.309 120.500 0.057 0.000 2.081 586 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 586 R C 2.364 178.733 176.300 0.116 0.000 1.131 586 R CA 2.131 58.270 56.100 0.065 0.000 0.960 586 R CB -0.461 29.862 30.300 0.039 0.000 0.856 586 R HN 0.535 nan 8.270 nan 0.000 0.436 587 T N 0.040 114.701 114.554 0.178 0.000 2.746 587 T HA -0.205 4.144 4.350 -0.002 0.000 0.267 587 T C 1.348 176.256 174.700 0.345 0.000 1.039 587 T CA 1.541 63.802 62.100 0.268 0.000 1.142 587 T CB -0.473 68.538 68.868 0.238 0.000 0.866 587 T HN 0.415 nan 8.240 nan 0.000 0.444 588 Y N 2.022 122.434 120.300 0.186 0.000 2.224 588 Y HA -0.151 4.398 4.550 -0.002 0.000 0.289 588 Y C 2.500 178.409 175.900 0.015 0.000 1.146 588 Y CA 1.234 59.323 58.100 -0.018 0.000 1.182 588 Y CB -0.387 37.872 38.460 -0.335 0.000 0.983 588 Y HN 0.100 nan 8.280 nan 0.000 0.524 589 Q N 0.325 120.020 119.800 -0.174 0.000 2.167 589 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 589 Q C 2.036 177.923 176.000 -0.188 0.000 0.970 589 Q CA 1.805 57.454 55.803 -0.257 0.000 0.855 589 Q CB -0.168 28.527 28.738 -0.070 0.000 0.911 589 Q HN 0.681 nan 8.270 nan 0.000 0.438 590 E N -0.714 119.446 120.200 -0.068 0.000 2.152 590 E HA -0.130 4.219 4.350 -0.002 0.000 0.192 590 E C 1.297 177.808 176.600 -0.149 0.000 0.983 590 E CA 0.662 57.016 56.400 -0.078 0.000 0.818 590 E CB 0.104 29.790 29.700 -0.023 0.000 0.758 590 E HN 0.425 nan 8.360 nan 0.000 0.467 591 H N -0.439 118.570 119.070 -0.101 0.000 2.592 591 H HA 0.059 4.614 4.556 -0.002 0.000 0.265 591 H C 1.642 176.900 175.328 -0.117 0.000 0.955 591 H CA 0.695 56.711 56.048 -0.053 0.000 1.175 591 H CB 0.393 30.188 29.762 0.054 0.000 1.433 591 H HN 0.043 nan 8.280 nan 0.000 0.537 592 K N 0.196 120.476 120.400 -0.200 0.000 2.148 592 K HA 0.020 4.338 4.320 -0.002 0.000 0.204 592 K C 2.107 178.639 176.600 -0.114 0.000 1.050 592 K CA 1.266 57.391 56.287 -0.270 0.000 0.942 592 K CB -0.052 32.049 32.500 -0.666 0.000 0.724 592 K HN 0.135 nan 8.250 nan 0.000 0.446 593 A N 1.533 124.291 122.820 -0.104 0.000 2.015 593 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 593 A C 2.018 179.593 177.584 -0.015 0.000 1.163 593 A CA 1.574 53.576 52.037 -0.058 0.000 0.646 593 A CB -0.458 18.504 19.000 -0.063 0.000 0.806 593 A HN 0.551 nan 8.150 nan 0.000 0.448 594 S N -1.870 113.831 115.700 0.002 0.000 2.539 594 S HA 0.444 4.913 4.470 -0.002 0.000 0.221 594 S C 0.585 175.240 174.600 0.092 0.000 0.987 594 S CA -0.389 57.839 58.200 0.046 0.000 0.929 594 S CB -0.260 62.960 63.200 0.033 0.000 0.832 594 S HN 0.426 nan 8.310 nan 0.000 0.492 595 M N 1.657 121.310 119.600 0.088 0.000 2.197 595 M HA 0.286 4.765 4.480 -0.002 0.000 0.305 595 M C 0.448 176.820 176.300 0.120 0.000 1.162 595 M CA -0.449 54.928 55.300 0.129 0.000 1.099 595 M CB 0.355 33.030 32.600 0.125 0.000 1.430 595 M HN 0.363 nan 8.290 nan 0.000 0.481 596 H N 2.232 121.333 119.070 0.052 0.000 2.848 596 H HA 0.069 4.624 4.556 -0.002 0.000 0.341 596 H C -1.829 173.483 175.328 -0.027 0.000 1.060 596 H CA -0.832 55.219 56.048 0.006 0.000 1.444 596 H CB 0.789 30.562 29.762 0.019 0.000 1.446 596 H HN 0.239 nan 8.280 nan 0.000 0.583 597 P HA -0.223 nan 4.420 nan 0.000 0.215 597 P C 1.428 178.730 177.300 0.003 0.000 1.157 597 P CA 1.180 64.195 63.100 -0.142 0.000 0.874 597 P CB 0.174 31.727 31.700 -0.246 0.000 0.790 598 V N 0.242 120.234 119.914 0.130 0.000 2.307 598 V HA -0.198 3.921 4.120 -0.002 0.000 0.245 598 V C 2.653 178.787 176.094 0.066 0.000 1.045 598 V CA 2.616 64.978 62.300 0.104 0.000 1.024 598 V CB -2.006 29.865 31.823 0.079 0.000 0.651 598 V HN 0.173 nan 8.190 nan 0.000 0.449 599 T N 0.604 115.220 114.554 0.104 0.000 2.684 599 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 599 T C 2.095 176.818 174.700 0.039 0.000 1.036 599 T CA 1.733 63.831 62.100 -0.003 0.000 1.148 599 T CB -0.503 68.353 68.868 -0.019 0.000 0.863 599 T HN 0.572 nan 8.240 nan 0.000 0.436 600 A N 2.254 125.134 122.820 0.100 0.000 1.865 600 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 600 A C 2.322 179.984 177.584 0.130 0.000 1.191 600 A CA 1.924 54.058 52.037 0.162 0.000 0.623 600 A CB -0.772 18.296 19.000 0.112 0.000 0.826 600 A HN 0.414 nan 8.150 nan 0.000 0.444 601 M N -0.279 119.361 119.600 0.066 0.000 2.117 601 M HA -0.098 4.381 4.480 -0.002 0.000 0.262 601 M C 1.987 178.280 176.300 -0.011 0.000 1.065 601 M CA 1.750 57.072 55.300 0.038 0.000 1.114 601 M CB -0.849 31.770 32.600 0.032 0.000 1.361 601 M HN 0.436 nan 8.290 nan 0.000 0.408 602 L N -0.610 120.594 121.223 -0.031 0.000 2.027 602 L HA -0.184 4.155 4.340 -0.002 0.000 0.206 602 L C 2.459 179.252 176.870 -0.128 0.000 1.074 602 L CA 0.843 55.647 54.840 -0.061 0.000 0.745 602 L CB -0.771 41.255 42.059 -0.056 0.000 0.898 602 L HN 0.088 nan 8.230 nan 0.000 0.433 603 V N 0.237 120.033 119.914 -0.197 0.000 2.392 603 V HA -0.231 3.888 4.120 -0.002 0.000 0.249 603 V C 2.619 178.321 176.094 -0.652 0.000 1.059 603 V CA 1.984 64.034 62.300 -0.417 0.000 1.051 603 V CB -1.326 30.160 31.823 -0.561 0.000 0.658 603 V HN 0.594 nan 8.190 nan 0.000 0.455 604 G N -0.793 107.655 108.800 -0.587 0.000 2.440 604 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.218 604 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.218 604 G C 1.697 176.461 174.900 -0.226 0.000 1.154 604 G CA 0.978 45.805 45.100 -0.455 0.000 0.767 604 G HN 0.448 nan 8.290 nan 0.000 0.552 605 K N 0.001 120.319 120.400 -0.137 0.000 2.103 605 K HA -0.072 4.247 4.320 -0.002 0.000 0.204 605 K C 2.081 178.637 176.600 -0.074 0.000 1.052 605 K CA 1.087 57.333 56.287 -0.067 0.000 0.945 605 K CB -0.059 32.426 32.500 -0.025 0.000 0.722 605 K HN 0.115 nan 8.250 nan 0.000 0.443 606 D N 0.717 121.051 120.400 -0.111 0.000 2.149 606 D HA -0.166 4.473 4.640 -0.002 0.000 0.198 606 D C 1.503 177.752 176.300 -0.085 0.000 0.990 606 D CA 1.038 54.986 54.000 -0.086 0.000 0.839 606 D CB 0.112 40.853 40.800 -0.099 0.000 0.948 606 D HN 0.097 nan 8.370 nan 0.000 0.460 607 L N -0.213 120.913 121.223 -0.161 0.000 2.567 607 L HA 0.089 4.428 4.340 -0.002 0.000 0.225 607 L C 0.308 177.146 176.870 -0.054 0.000 1.119 607 L CA 0.394 55.158 54.840 -0.127 0.000 0.871 607 L CB -0.370 41.527 42.059 -0.270 0.000 1.036 607 L HN -0.085 nan 8.230 nan 0.000 0.459 608 K N -1.100 119.271 120.400 -0.050 0.000 3.161 608 K HA -0.130 4.189 4.320 -0.002 0.000 0.270 608 K C -0.480 176.124 176.600 0.006 0.000 1.115 608 K CA 0.823 57.106 56.287 -0.006 0.000 0.789 608 K CB -2.144 30.369 32.500 0.021 0.000 1.256 608 K HN 0.212 nan 8.250 nan 0.000 0.492 609 V N -3.196 116.714 119.914 -0.007 0.000 2.864 609 V HA 0.818 4.937 4.120 -0.002 0.000 0.314 609 V C 0.557 176.683 176.094 0.052 0.000 1.073 609 V CA -0.949 61.373 62.300 0.036 0.000 0.956 609 V CB 2.178 34.042 31.823 0.069 0.000 1.023 609 V HN 0.389 nan 8.190 nan 0.000 0.435 610 D N 0.000 120.434 120.400 0.056 0.000 6.856 610 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 610 D CA 0.000 54.031 54.000 0.051 0.000 0.868 610 D CB 0.000 40.841 40.800 0.068 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683