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 1m1g_1_D DATA FIRST_RESID 10 DATA SEQUENCE EKKWYALQVE PGKENEAKEN LLKVLELEGL KDLVDEVIVP AEEKVVIRAQ DATA SEQUENCE GKEKYRLSLK GNARDISVLG KKGVTTFRIE NGEVKVVESV EGDTcVNAPP DATA SEQUENCE ISKPGQKITc KENKTEAKIV LDNKIFPGYI LIKAHMNDKL LMAIEKTPHV DATA SEQUENCE FRPVMVGGKP VPLKEEEVQN ILNQIKRGVK PSKVEFEKGD QVRVIEGPFM DATA SEQUENCE NFTGTVEEVH PEKRKLTVMI SIFGRMTPVE LDFDQVEKI 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.627 176.600 0.046 0.000 1.382 10 E CA 0.000 56.432 56.400 0.053 0.000 0.976 10 E CB 0.000 29.711 29.700 0.018 0.000 0.812 11 K N 1.737 122.138 120.400 0.001 0.000 2.205 11 K HA 0.419 4.740 4.320 0.001 0.000 0.279 11 K C -0.534 175.984 176.600 -0.136 0.000 1.027 11 K CA -0.583 55.676 56.287 -0.046 0.000 0.932 11 K CB 1.267 33.709 32.500 -0.097 0.000 1.032 11 K HN 0.349 nan 8.250 nan 0.000 0.466 12 K N 1.378 121.687 120.400 -0.151 0.000 2.352 12 K HA 0.363 4.684 4.320 0.001 0.000 0.240 12 K C -0.911 175.403 176.600 -0.477 0.000 1.017 12 K CA -0.907 55.206 56.287 -0.289 0.000 0.851 12 K CB 1.215 33.530 32.500 -0.307 0.000 1.261 12 K HN 0.371 nan 8.250 nan 0.000 0.451 13 W N 0.905 121.976 121.300 -0.382 0.000 2.315 13 W HA 0.321 4.982 4.660 0.002 0.000 0.316 13 W C -0.524 175.636 176.519 -0.598 0.000 1.211 13 W CA 0.082 57.237 57.345 -0.317 0.000 1.201 13 W CB 0.543 29.886 29.460 -0.194 0.000 1.184 13 W HN 0.373 nan 8.180 nan 0.000 0.544 14 Y N 1.261 121.714 120.300 0.254 0.000 2.524 14 Y HA 0.631 5.182 4.550 0.001 0.000 0.347 14 Y C 0.139 176.139 175.900 0.167 0.000 1.005 14 Y CA -1.651 56.535 58.100 0.143 0.000 1.025 14 Y CB 1.642 40.139 38.460 0.062 0.000 1.275 14 Y HN 0.422 nan 8.280 nan 0.000 0.460 15 A N 3.470 126.448 122.820 0.264 0.000 2.305 15 A HA 0.798 5.119 4.320 0.001 0.000 0.322 15 A C -1.270 176.458 177.584 0.240 0.000 1.187 15 A CA -0.634 51.543 52.037 0.232 0.000 0.825 15 A CB 0.397 19.502 19.000 0.174 0.000 1.164 15 A HN 0.749 nan 8.150 nan 0.000 0.498 16 L N 3.011 124.369 121.223 0.225 0.000 2.316 16 L HA 0.295 4.636 4.340 0.001 0.000 0.280 16 L C -0.148 176.767 176.870 0.074 0.000 1.006 16 L CA -0.380 54.540 54.840 0.133 0.000 0.836 16 L CB 1.577 43.699 42.059 0.106 0.000 1.221 16 L HN 0.794 nan 8.230 nan 0.000 0.418 17 Q N 3.422 123.208 119.800 -0.024 0.000 2.286 17 Q HA 0.306 4.647 4.340 0.001 0.000 0.267 17 Q C 0.007 175.970 176.000 -0.062 0.000 1.028 17 Q CA -0.184 55.498 55.803 -0.202 0.000 0.901 17 Q CB 1.612 30.243 28.738 -0.178 0.000 1.183 17 Q HN 0.578 nan 8.270 nan 0.000 0.392 18 V N -0.474 119.395 119.914 -0.076 0.000 3.221 18 V HA 0.493 4.613 4.120 0.001 0.000 0.305 18 V C -0.442 175.653 176.094 0.001 0.000 1.263 18 V CA -1.129 61.184 62.300 0.021 0.000 1.048 18 V CB 1.662 33.515 31.823 0.051 0.000 1.203 18 V HN 0.762 nan 8.190 nan 0.000 0.476 19 E N 2.650 122.871 120.200 0.034 0.000 2.194 19 E HA 0.401 4.752 4.350 0.001 0.000 0.284 19 E C -2.516 174.060 176.600 -0.041 0.000 1.035 19 E CA -2.471 53.930 56.400 0.002 0.000 0.836 19 E CB 1.233 30.952 29.700 0.032 0.000 1.070 19 E HN 0.661 nan 8.360 nan 0.000 0.401 20 P HA 0.017 nan 4.420 nan 0.000 0.261 20 P C 0.447 177.722 177.300 -0.041 0.000 1.203 20 P CA 0.872 63.958 63.100 -0.024 0.000 0.767 20 P CB 0.827 32.520 31.700 -0.010 0.000 0.785 21 G N 4.053 112.827 108.800 -0.043 0.000 2.428 21 G HA2 -0.182 3.779 3.960 0.001 0.000 0.199 21 G HA3 -0.182 3.779 3.960 0.001 0.000 0.199 21 G C 0.369 175.209 174.900 -0.100 0.000 1.005 21 G CA -0.399 44.664 45.100 -0.061 0.000 0.671 21 G HN 0.466 nan 8.290 nan 0.000 0.485 22 K N 1.599 121.908 120.400 -0.152 0.000 3.010 22 K HA 0.388 4.709 4.320 0.001 0.000 0.211 22 K C 1.380 177.932 176.600 -0.081 0.000 1.146 22 K CA -0.067 56.095 56.287 -0.208 0.000 1.070 22 K CB 0.819 32.954 32.500 -0.608 0.000 0.908 22 K HN 0.308 nan 8.250 nan 0.000 0.463 23 E N 0.137 120.324 120.200 -0.022 0.000 2.051 23 E HA -0.242 4.109 4.350 0.001 0.000 0.192 23 E C 1.357 177.983 176.600 0.043 0.000 0.991 23 E CA 1.328 57.746 56.400 0.030 0.000 0.799 23 E CB -0.172 29.559 29.700 0.052 0.000 0.748 23 E HN 0.330 nan 8.360 nan 0.000 0.449 24 N N 0.756 119.474 118.700 0.030 0.000 2.171 24 N HA -0.129 4.612 4.740 0.001 0.000 0.184 24 N C 1.649 177.188 175.510 0.049 0.000 1.021 24 N CA 1.085 54.159 53.050 0.040 0.000 0.854 24 N CB 0.086 38.592 38.487 0.030 0.000 0.994 24 N HN -0.000 nan 8.380 nan 0.000 0.426 25 E N 0.284 120.507 120.200 0.040 0.000 2.033 25 E HA -0.147 4.204 4.350 0.001 0.000 0.199 25 E C 1.924 178.604 176.600 0.132 0.000 1.011 25 E CA 1.657 58.108 56.400 0.086 0.000 0.815 25 E CB -0.547 29.200 29.700 0.079 0.000 0.755 25 E HN 0.466 nan 8.360 nan 0.000 0.451 26 A N 0.982 123.883 122.820 0.136 0.000 1.917 26 A HA -0.324 3.997 4.320 0.001 0.000 0.219 26 A C 2.101 179.744 177.584 0.099 0.000 1.182 26 A CA 2.150 54.274 52.037 0.145 0.000 0.633 26 A CB -0.613 18.468 19.000 0.134 0.000 0.819 26 A HN 0.202 nan 8.150 nan 0.000 0.448 27 K N -0.724 119.727 120.400 0.084 0.000 2.057 27 K HA -0.200 4.121 4.320 0.001 0.000 0.207 27 K C 1.790 178.428 176.600 0.063 0.000 1.049 27 K CA 1.634 57.966 56.287 0.074 0.000 0.931 27 K CB -0.133 32.410 32.500 0.073 0.000 0.714 27 K HN 0.372 nan 8.250 nan 0.000 0.440 28 E N 0.905 121.143 120.200 0.062 0.000 2.072 28 E HA -0.135 4.215 4.350 0.001 0.000 0.191 28 E C 1.823 178.452 176.600 0.048 0.000 0.985 28 E CA 0.855 57.286 56.400 0.052 0.000 0.801 28 E CB -0.355 29.376 29.700 0.051 0.000 0.750 28 E HN 0.404 nan 8.360 nan 0.000 0.452 29 N N 1.072 119.806 118.700 0.058 0.000 2.058 29 N HA -0.159 4.581 4.740 0.001 0.000 0.191 29 N C 2.005 177.535 175.510 0.034 0.000 1.037 29 N CA 0.655 53.731 53.050 0.043 0.000 0.848 29 N CB -0.592 37.921 38.487 0.044 0.000 1.021 29 N HN 0.101 nan 8.380 nan 0.000 0.422 30 L N 1.437 122.685 121.223 0.042 0.000 2.042 30 L HA -0.042 4.299 4.340 0.001 0.000 0.210 30 L C 2.124 179.010 176.870 0.027 0.000 1.076 30 L CA 1.202 56.062 54.840 0.034 0.000 0.749 30 L CB -0.580 41.505 42.059 0.043 0.000 0.893 30 L HN 0.130 nan 8.230 nan 0.000 0.432 31 L N -0.683 120.559 121.223 0.031 0.000 2.079 31 L HA -0.244 4.097 4.340 0.001 0.000 0.210 31 L C 2.578 179.459 176.870 0.018 0.000 1.081 31 L CA 1.504 56.359 54.840 0.025 0.000 0.752 31 L CB -0.542 41.534 42.059 0.029 0.000 0.896 31 L HN 0.288 nan 8.230 nan 0.000 0.433 32 K N 0.098 120.510 120.400 0.019 0.000 2.062 32 K HA -0.097 4.224 4.320 0.001 0.000 0.205 32 K C 1.796 178.401 176.600 0.009 0.000 1.051 32 K CA 1.323 57.618 56.287 0.014 0.000 0.941 32 K CB -0.371 32.138 32.500 0.014 0.000 0.719 32 K HN 0.020 nan 8.250 nan 0.000 0.440 33 V N 1.214 121.134 119.914 0.009 0.000 2.427 33 V HA -0.184 3.937 4.120 0.001 0.000 0.248 33 V C 2.243 178.338 176.094 0.002 0.000 1.051 33 V CA 1.507 63.809 62.300 0.005 0.000 1.048 33 V CB -0.384 31.442 31.823 0.005 0.000 0.666 33 V HN 0.286 nan 8.190 nan 0.000 0.456 34 L N -0.213 121.012 121.223 0.004 0.000 2.046 34 L HA -0.217 4.124 4.340 0.001 0.000 0.208 34 L C 2.565 179.434 176.870 -0.002 0.000 1.077 34 L CA 2.122 56.962 54.840 0.000 0.000 0.747 34 L CB -0.497 41.563 42.059 0.002 0.000 0.896 34 L HN 0.428 nan 8.230 nan 0.000 0.432 35 E N 0.134 120.335 120.200 0.001 0.000 2.107 35 E HA -0.208 4.142 4.350 0.001 0.000 0.191 35 E C 2.279 178.878 176.600 -0.002 0.000 0.982 35 E CA 0.619 57.019 56.400 -0.001 0.000 0.809 35 E CB 0.149 29.850 29.700 0.002 0.000 0.756 35 E HN 0.214 nan 8.360 nan 0.000 0.459 36 L N 1.241 122.463 121.223 -0.001 0.000 1.994 36 L HA -0.162 4.179 4.340 0.001 0.000 0.208 36 L C 2.249 179.117 176.870 -0.004 0.000 1.071 36 L CA 1.821 56.659 54.840 -0.002 0.000 0.745 36 L CB -0.401 41.657 42.059 -0.001 0.000 0.892 36 L HN 0.095 nan 8.230 nan 0.000 0.431 37 E N -0.431 119.765 120.200 -0.005 0.000 2.478 37 E HA 0.063 4.414 4.350 0.001 0.000 0.198 37 E C 1.136 177.731 176.600 -0.010 0.000 1.046 37 E CA 0.642 57.038 56.400 -0.007 0.000 0.870 37 E CB -0.244 29.451 29.700 -0.008 0.000 0.818 37 E HN 0.441 nan 8.360 nan 0.000 0.527 38 G N 0.428 109.223 108.800 -0.009 0.000 2.225 38 G HA2 -0.263 3.698 3.960 0.001 0.000 0.264 38 G HA3 -0.263 3.698 3.960 0.001 0.000 0.264 38 G C 0.375 175.266 174.900 -0.015 0.000 1.060 38 G CA 0.501 45.594 45.100 -0.012 0.000 0.833 38 G HN 0.323 nan 8.290 nan 0.000 0.498 39 L N -1.206 120.009 121.223 -0.014 0.000 2.857 39 L HA 0.274 4.615 4.340 0.001 0.000 0.249 39 L C 2.314 179.175 176.870 -0.015 0.000 1.172 39 L CA -0.160 54.671 54.840 -0.016 0.000 0.980 39 L CB 0.119 42.170 42.059 -0.014 0.000 1.299 39 L HN 0.174 nan 8.230 nan 0.000 0.535 40 K N 0.296 120.688 120.400 -0.014 0.000 2.147 40 K HA -0.202 4.119 4.320 0.001 0.000 0.205 40 K C 1.315 177.904 176.600 -0.018 0.000 1.049 40 K CA 1.447 57.726 56.287 -0.012 0.000 0.936 40 K CB 0.014 32.509 32.500 -0.009 0.000 0.722 40 K HN 0.143 nan 8.250 nan 0.000 0.446 41 D N 0.879 121.265 120.400 -0.024 0.000 2.310 41 D HA -0.071 4.570 4.640 0.001 0.000 0.212 41 D C 1.468 177.747 176.300 -0.035 0.000 0.965 41 D CA 0.654 54.635 54.000 -0.031 0.000 0.879 41 D CB 0.135 40.912 40.800 -0.039 0.000 0.921 41 D HN 0.119 nan 8.370 nan 0.000 0.510 42 L N -0.643 120.563 121.223 -0.028 0.000 2.418 42 L HA 0.126 4.467 4.340 0.001 0.000 0.218 42 L C 0.223 177.092 176.870 -0.001 0.000 1.125 42 L CA 0.087 54.921 54.840 -0.010 0.000 0.835 42 L CB 0.301 42.364 42.059 0.006 0.000 0.953 42 L HN -0.165 nan 8.230 nan 0.000 0.454 43 V N -0.364 119.539 119.914 -0.018 0.000 2.448 43 V HA 0.224 4.345 4.120 0.001 0.000 0.295 43 V C -0.024 176.043 176.094 -0.046 0.000 1.025 43 V CA -0.487 61.794 62.300 -0.032 0.000 0.859 43 V CB 2.016 33.827 31.823 -0.020 0.000 0.988 43 V HN -0.007 nan 8.190 nan 0.000 0.431 44 D N 1.376 121.726 120.400 -0.083 0.000 2.414 44 D HA 0.141 4.782 4.640 0.001 0.000 0.237 44 D C 0.475 176.736 176.300 -0.065 0.000 0.975 44 D CA 0.820 54.772 54.000 -0.079 0.000 0.917 44 D CB 0.641 41.374 40.800 -0.113 0.000 1.061 44 D HN 0.547 nan 8.370 nan 0.000 0.480 45 E N 0.200 120.331 120.200 -0.114 0.000 2.288 45 E HA 0.558 4.909 4.350 0.001 0.000 0.268 45 E C -0.849 175.762 176.600 0.019 0.000 0.885 45 E CA -0.857 55.524 56.400 -0.031 0.000 0.767 45 E CB 3.248 32.952 29.700 0.005 0.000 1.220 45 E HN -0.263 nan 8.360 nan 0.000 0.427 46 V N 3.060 123.035 119.914 0.102 0.000 2.577 46 V HA 0.443 4.564 4.120 0.001 0.000 0.294 46 V C -0.235 175.951 176.094 0.154 0.000 1.052 46 V CA -0.696 61.684 62.300 0.133 0.000 0.891 46 V CB 1.227 33.102 31.823 0.087 0.000 1.017 46 V HN 0.631 nan 8.190 nan 0.000 0.436 47 I N 1.852 122.542 120.570 0.199 0.000 2.969 47 I HA 0.866 5.037 4.170 0.001 0.000 0.307 47 I C -1.209 174.984 176.117 0.127 0.000 1.149 47 I CA -1.219 60.172 61.300 0.153 0.000 1.008 47 I CB 2.648 40.746 38.000 0.163 0.000 1.232 47 I HN 0.201 nan 8.210 nan 0.000 0.435 48 V N 4.115 124.087 119.914 0.097 0.000 2.357 48 V HA 0.359 4.480 4.120 0.001 0.000 0.284 48 V C -1.943 174.202 176.094 0.086 0.000 1.018 48 V CA -1.301 61.056 62.300 0.095 0.000 0.841 48 V CB 1.377 33.251 31.823 0.086 0.000 0.991 48 V HN 0.670 nan 8.190 nan 0.000 0.437 49 P HA 0.254 nan 4.420 nan 0.000 0.235 49 P C -0.323 177.075 177.300 0.164 0.000 1.720 49 P CA 0.487 63.655 63.100 0.113 0.000 1.003 49 P CB 0.317 32.069 31.700 0.086 0.000 1.968 50 A N 0.707 123.587 122.820 0.101 0.000 2.569 50 A HA 0.574 4.895 4.320 0.001 0.000 0.290 50 A C -0.939 176.671 177.584 0.044 0.000 1.136 50 A CA -0.747 51.334 52.037 0.072 0.000 0.710 50 A CB 1.727 20.765 19.000 0.064 0.000 1.303 50 A HN 0.238 nan 8.150 nan 0.000 0.413 51 E N 0.538 120.752 120.200 0.024 0.000 2.191 51 E HA 0.354 4.705 4.350 0.001 0.000 0.274 51 E C -0.838 175.770 176.600 0.012 0.000 0.948 51 E CA -0.332 56.077 56.400 0.015 0.000 0.802 51 E CB 1.022 30.724 29.700 0.003 0.000 1.137 51 E HN 0.613 nan 8.360 nan 0.000 0.397 52 E N 3.041 123.248 120.200 0.012 0.000 2.316 52 E HA 0.107 4.458 4.350 0.001 0.000 0.275 52 E C -0.487 176.114 176.600 0.002 0.000 1.029 52 E CA -0.034 56.372 56.400 0.009 0.000 0.871 52 E CB 0.832 30.538 29.700 0.011 0.000 1.022 52 E HN 0.188 nan 8.360 nan 0.000 0.418 53 K N 1.352 121.751 120.400 -0.002 0.000 2.352 53 K HA 0.553 4.874 4.320 0.001 0.000 0.240 53 K C -0.896 175.695 176.600 -0.016 0.000 1.017 53 K CA -1.017 55.266 56.287 -0.007 0.000 0.851 53 K CB 1.807 34.303 32.500 -0.007 0.000 1.261 53 K HN 0.179 nan 8.250 nan 0.000 0.451 54 V N 1.412 121.312 119.914 -0.024 0.000 2.378 54 V HA 0.301 4.422 4.120 0.001 0.000 0.288 54 V C -0.547 175.515 176.094 -0.053 0.000 1.016 54 V CA -0.955 61.316 62.300 -0.048 0.000 0.840 54 V CB 1.728 33.516 31.823 -0.059 0.000 0.994 54 V HN 0.385 nan 8.190 nan 0.000 0.431 55 V N 6.889 126.761 119.914 -0.071 0.000 2.370 55 V HA 0.526 4.646 4.120 0.001 0.000 0.283 55 V C -0.146 175.875 176.094 -0.121 0.000 1.023 55 V CA -0.319 61.943 62.300 -0.064 0.000 0.857 55 V CB 1.642 33.438 31.823 -0.045 0.000 0.985 55 V HN 0.686 nan 8.190 nan 0.000 0.443 56 I N 5.804 126.311 120.570 -0.104 0.000 2.441 56 I HA 0.631 4.802 4.170 0.001 0.000 0.295 56 I C -0.061 176.026 176.117 -0.051 0.000 0.994 56 I CA -0.645 60.550 61.300 -0.174 0.000 1.144 56 I CB 1.721 39.602 38.000 -0.198 0.000 1.314 56 I HN 0.485 nan 8.210 nan 0.000 0.445 57 R N 4.876 125.356 120.500 -0.033 0.000 2.532 57 R HA 0.794 5.134 4.340 0.001 0.000 0.297 57 R C -1.247 175.094 176.300 0.068 0.000 0.984 57 R CA -0.799 55.309 56.100 0.012 0.000 0.884 57 R CB 2.156 32.456 30.300 0.000 0.000 1.182 57 R HN 0.688 nan 8.270 nan 0.000 0.442 58 A N 2.565 125.428 122.820 0.072 0.000 2.319 58 A HA 0.348 4.669 4.320 0.001 0.000 0.310 58 A C -0.480 177.136 177.584 0.053 0.000 1.152 58 A CA -0.589 51.504 52.037 0.093 0.000 0.783 58 A CB 1.143 20.215 19.000 0.120 0.000 1.184 58 A HN 0.631 nan 8.150 nan 0.000 0.474 59 Q N 0.908 120.738 119.800 0.049 0.000 2.397 59 Q HA -0.225 4.115 4.340 0.001 0.000 0.362 59 Q C 1.123 177.135 176.000 0.019 0.000 1.324 59 Q CA 2.178 58.000 55.803 0.031 0.000 1.063 59 Q CB -1.340 27.415 28.738 0.028 0.000 1.185 59 Q HN 2.554 nan 8.270 nan 0.000 0.305 60 G N 1.678 110.488 108.800 0.016 0.000 3.031 60 G HA2 -0.390 3.571 3.960 0.001 0.000 0.289 60 G HA3 -0.390 3.571 3.960 0.001 0.000 0.289 60 G C -0.458 174.442 174.900 -0.001 0.000 1.393 60 G CA 0.471 45.574 45.100 0.006 0.000 1.010 60 G HN 0.663 nan 8.290 nan 0.000 0.579 61 K N 2.514 122.908 120.400 -0.010 0.000 2.508 61 K HA 0.392 4.712 4.320 0.001 0.000 0.273 61 K C 0.428 177.010 176.600 -0.031 0.000 0.964 61 K CA 0.666 56.939 56.287 -0.024 0.000 0.948 61 K CB 0.307 32.787 32.500 -0.034 0.000 0.917 61 K HN 0.917 nan 8.250 nan 0.000 0.512 62 E N 0.797 120.969 120.200 -0.046 0.000 2.259 62 E HA -0.000 4.351 4.350 0.001 0.000 0.281 62 E C -0.186 176.350 176.600 -0.107 0.000 1.037 62 E CA -0.458 55.908 56.400 -0.057 0.000 0.854 62 E CB 0.681 30.349 29.700 -0.052 0.000 1.051 62 E HN 0.484 nan 8.360 nan 0.000 0.409 63 K N 3.073 123.401 120.400 -0.119 0.000 2.099 63 K HA 0.147 4.468 4.320 0.001 0.000 0.203 63 K C -0.532 175.697 176.600 -0.618 0.000 1.047 63 K CA 1.170 57.275 56.287 -0.303 0.000 0.963 63 K CB 0.256 32.688 32.500 -0.114 0.000 0.759 63 K HN 0.477 nan 8.250 nan 0.000 0.451 64 Y N -1.141 119.137 120.300 -0.037 0.000 2.638 64 Y HA 0.507 5.057 4.550 0.001 0.000 0.339 64 Y C -0.606 175.262 175.900 -0.053 0.000 1.084 64 Y CA -1.210 56.867 58.100 -0.040 0.000 1.068 64 Y CB 2.038 40.475 38.460 -0.039 0.000 1.294 64 Y HN -0.288 nan 8.280 nan 0.000 0.480 65 R N 2.293 122.869 120.500 0.128 0.000 2.921 65 R HA 0.536 4.877 4.340 0.001 0.000 0.269 65 R C -2.413 173.921 176.300 0.055 0.000 1.696 65 R CA -0.131 55.998 56.100 0.050 0.000 1.161 65 R CB 0.234 30.542 30.300 0.013 0.000 1.337 65 R HN 0.725 nan 8.270 nan 0.000 0.496 66 L N 1.218 122.465 121.223 0.039 0.000 2.313 66 L HA 0.576 4.917 4.340 0.001 0.000 0.268 66 L C 0.298 177.170 176.870 0.002 0.000 1.010 66 L CA -1.162 53.691 54.840 0.021 0.000 0.814 66 L CB 2.078 44.138 42.059 0.003 0.000 1.304 66 L HN 0.378 nan 8.230 nan 0.000 0.441 67 S N 0.695 116.395 115.700 0.000 0.000 2.564 67 S HA 0.110 4.581 4.470 0.001 0.000 0.278 67 S C 0.770 175.367 174.600 -0.006 0.000 1.333 67 S CA -0.556 57.642 58.200 -0.003 0.000 1.048 67 S CB 1.206 64.405 63.200 -0.002 0.000 0.900 67 S HN 0.451 nan 8.310 nan 0.000 0.505 68 L N 2.133 123.354 121.223 -0.004 0.000 2.093 68 L HA 0.149 4.490 4.340 0.001 0.000 0.208 68 L C 1.042 177.912 176.870 -0.001 0.000 1.085 68 L CA 1.771 56.609 54.840 -0.003 0.000 0.755 68 L CB -0.226 41.834 42.059 0.000 0.000 0.904 68 L HN 0.392 nan 8.230 nan 0.000 0.435 69 K N 0.476 120.876 120.400 0.001 0.000 2.183 69 K HA 0.510 4.831 4.320 0.001 0.000 0.274 69 K C -0.403 176.197 176.600 -0.001 0.000 1.009 69 K CA 0.139 56.427 56.287 0.002 0.000 0.888 69 K CB 0.716 33.218 32.500 0.004 0.000 1.078 69 K HN 0.237 nan 8.250 nan 0.000 0.459 70 G N 3.871 112.671 108.800 -0.001 0.000 2.906 70 G HA2 -0.032 3.929 3.960 0.001 0.000 0.235 70 G HA3 -0.032 3.929 3.960 0.001 0.000 0.235 70 G C -0.832 174.066 174.900 -0.004 0.000 3.666 70 G CA -0.519 44.579 45.100 -0.003 0.000 0.647 70 G HN 0.929 nan 8.290 nan 0.000 0.417 71 N N -1.216 117.482 118.700 -0.002 0.000 5.327 71 N HA -0.033 4.707 4.740 0.001 0.000 0.365 71 N C 0.811 176.318 175.510 -0.004 0.000 1.191 71 N CA 0.460 53.508 53.050 -0.003 0.000 2.668 71 N CB 0.086 38.570 38.487 -0.004 0.000 0.533 71 N HN 1.775 nan 8.380 nan 0.000 0.758 72 A N 1.197 124.015 122.820 -0.003 0.000 2.520 72 A HA 0.429 4.750 4.320 0.001 0.000 0.235 72 A C 0.512 178.090 177.584 -0.008 0.000 1.065 72 A CA 0.787 52.822 52.037 -0.003 0.000 0.764 72 A CB 0.447 19.446 19.000 -0.002 0.000 1.002 72 A HN 0.628 nan 8.150 nan 0.000 0.502 73 R N 1.102 121.596 120.500 -0.010 0.000 2.647 73 R HA 0.301 4.641 4.340 0.001 0.000 0.260 73 R C -2.152 174.137 176.300 -0.018 0.000 1.154 73 R CA -0.531 55.556 56.100 -0.021 0.000 1.029 73 R CB 1.268 31.549 30.300 -0.031 0.000 1.262 73 R HN 0.811 nan 8.270 nan 0.000 0.437 74 D N 3.090 123.475 120.400 -0.024 0.000 2.272 74 D HA 0.506 5.147 4.640 0.001 0.000 0.247 74 D C -0.726 175.547 176.300 -0.045 0.000 0.990 74 D CA -0.242 53.751 54.000 -0.012 0.000 0.931 74 D CB 1.984 42.779 40.800 -0.010 0.000 1.195 74 D HN 0.365 nan 8.370 nan 0.000 0.477 75 I N 0.468 121.028 120.570 -0.016 0.000 2.667 75 I HA 0.199 4.370 4.170 0.001 0.000 0.288 75 I C -1.575 174.571 176.117 0.049 0.000 1.267 75 I CA -0.294 60.956 61.300 -0.084 0.000 1.055 75 I CB 1.193 39.032 38.000 -0.267 0.000 1.294 75 I HN 0.163 nan 8.210 nan 0.000 0.429 76 S N 6.828 122.544 115.700 0.027 0.000 2.489 76 S HA 0.809 5.280 4.470 0.001 0.000 0.291 76 S C -0.243 174.441 174.600 0.140 0.000 1.151 76 S CA -0.633 57.610 58.200 0.072 0.000 1.082 76 S CB 1.993 65.209 63.200 0.027 0.000 1.019 76 S HN 0.584 nan 8.310 nan 0.000 0.492 77 V N 1.039 121.058 119.914 0.175 0.000 2.735 77 V HA 0.612 4.733 4.120 0.001 0.000 0.310 77 V C -0.577 175.590 176.094 0.123 0.000 1.061 77 V CA -1.050 61.371 62.300 0.202 0.000 0.913 77 V CB 1.484 33.480 31.823 0.288 0.000 1.005 77 V HN 0.829 nan 8.190 nan 0.000 0.428 78 L N 3.585 124.867 121.223 0.098 0.000 2.290 78 L HA 0.710 5.051 4.340 0.001 0.000 0.284 78 L C 0.949 177.855 176.870 0.060 0.000 1.078 78 L CA 0.490 55.367 54.840 0.062 0.000 0.815 78 L CB 1.083 43.171 42.059 0.048 0.000 1.162 78 L HN 1.095 nan 8.230 nan 0.000 0.435 79 G N 2.522 111.350 108.800 0.047 0.000 3.019 79 G HA2 0.147 4.108 3.960 0.001 0.000 0.152 79 G HA3 0.147 4.108 3.960 0.001 0.000 0.152 79 G C 0.503 175.421 174.900 0.030 0.000 1.320 79 G CA -0.266 44.861 45.100 0.045 0.000 1.013 79 G HN 0.673 nan 8.290 nan 0.000 0.593 80 K N -0.462 119.953 120.400 0.025 0.000 2.167 80 K HA 0.120 4.441 4.320 0.001 0.000 0.203 80 K C 1.600 178.208 176.600 0.013 0.000 1.052 80 K CA 1.012 57.309 56.287 0.018 0.000 0.956 80 K CB -0.054 32.457 32.500 0.018 0.000 0.735 80 K HN 0.292 nan 8.250 nan 0.000 0.451 81 K N -1.122 119.284 120.400 0.010 0.000 2.481 81 K HA 0.217 4.538 4.320 0.001 0.000 0.210 81 K C 0.059 176.661 176.600 0.002 0.000 1.161 81 K CA 0.127 56.417 56.287 0.005 0.000 1.023 81 K CB 1.928 34.429 32.500 0.002 0.000 0.971 81 K HN 0.260 nan 8.250 nan 0.000 0.577 82 G N 0.325 109.127 108.800 0.004 0.000 2.360 82 G HA2 0.132 4.093 3.960 0.001 0.000 0.276 82 G HA3 0.132 4.093 3.960 0.001 0.000 0.276 82 G C -1.697 173.202 174.900 -0.001 0.000 1.256 82 G CA -0.827 44.272 45.100 -0.000 0.000 0.890 82 G HN -0.146 nan 8.290 nan 0.000 0.486 83 V N 0.779 120.686 119.914 -0.011 0.000 2.567 83 V HA 0.659 4.780 4.120 0.001 0.000 0.289 83 V C 0.185 176.242 176.094 -0.061 0.000 1.049 83 V CA -0.126 62.163 62.300 -0.017 0.000 0.969 83 V CB 1.404 33.219 31.823 -0.013 0.000 0.995 83 V HN 0.790 nan 8.190 nan 0.000 0.471 84 T N 2.980 117.482 114.554 -0.087 0.000 2.807 84 T HA 0.493 4.844 4.350 0.001 0.000 0.279 84 T C -0.231 174.280 174.700 -0.314 0.000 0.993 84 T CA -0.369 61.581 62.100 -0.249 0.000 0.970 84 T CB 1.458 70.152 68.868 -0.291 0.000 0.950 84 T HN 0.690 nan 8.240 nan 0.000 0.441 85 T N 3.578 117.891 114.554 -0.402 0.000 2.812 85 T HA 0.618 4.969 4.350 0.001 0.000 0.282 85 T C -0.885 173.606 174.700 -0.349 0.000 0.990 85 T CA -0.454 61.494 62.100 -0.252 0.000 0.960 85 T CB 0.291 69.092 68.868 -0.113 0.000 0.948 85 T HN 0.330 nan 8.240 nan 0.000 0.438 86 F N 1.702 121.641 119.950 -0.019 0.000 2.470 86 F HA 0.731 5.258 4.527 0.001 0.000 0.329 86 F C 0.571 176.353 175.800 -0.029 0.000 1.072 86 F CA -1.331 56.659 58.000 -0.018 0.000 0.989 86 F CB 1.340 40.333 39.000 -0.012 0.000 1.193 86 F HN 0.272 nan 8.300 nan 0.000 0.481 87 R N 2.254 122.854 120.500 0.167 0.000 2.437 87 R HA 0.637 4.978 4.340 0.001 0.000 0.310 87 R C -1.547 174.794 176.300 0.068 0.000 0.955 87 R CA -0.288 55.860 56.100 0.080 0.000 0.851 87 R CB 0.768 31.094 30.300 0.044 0.000 1.161 87 R HN 0.769 nan 8.270 nan 0.000 0.446 88 I N 4.751 125.343 120.570 0.036 0.000 2.479 88 I HA 0.199 4.369 4.170 0.001 0.000 0.279 88 I C 0.426 176.549 176.117 0.011 0.000 1.102 88 I CA -0.381 60.930 61.300 0.019 0.000 1.196 88 I CB 1.070 39.069 38.000 -0.001 0.000 1.427 88 I HN 0.721 nan 8.210 nan 0.000 0.503 89 E N 2.967 123.176 120.200 0.015 0.000 3.381 89 E HA 0.072 4.423 4.350 0.001 0.000 0.509 89 E C 0.148 176.752 176.600 0.008 0.000 0.319 89 E CA 0.136 56.542 56.400 0.010 0.000 3.013 89 E CB 0.208 29.915 29.700 0.012 0.000 2.197 89 E HN 0.419 nan 8.360 nan 0.000 0.410 90 N N 0.374 119.079 118.700 0.009 0.000 2.671 90 N HA 0.185 4.926 4.740 0.001 0.000 0.274 90 N C -0.152 175.364 175.510 0.010 0.000 1.188 90 N CA 0.654 53.709 53.050 0.009 0.000 1.065 90 N CB 0.454 38.946 38.487 0.009 0.000 1.415 90 N HN 0.619 nan 8.380 nan 0.000 0.511 91 G N 0.513 109.318 108.800 0.009 0.000 2.233 91 G HA2 -0.318 3.643 3.960 0.001 0.000 0.270 91 G HA3 -0.318 3.643 3.960 0.001 0.000 0.270 91 G C -0.036 174.870 174.900 0.011 0.000 1.011 91 G CA 0.227 45.332 45.100 0.009 0.000 0.762 91 G HN 0.530 nan 8.290 nan 0.000 0.511 92 E N -1.230 118.978 120.200 0.013 0.000 2.266 92 E HA 0.599 4.950 4.350 0.001 0.000 0.268 92 E C -0.686 175.929 176.600 0.024 0.000 0.879 92 E CA -0.866 55.545 56.400 0.018 0.000 0.762 92 E CB 2.610 32.322 29.700 0.020 0.000 1.199 92 E HN 0.090 nan 8.360 nan 0.000 0.422 93 V N 3.298 123.231 119.914 0.032 0.000 2.540 93 V HA 0.497 4.618 4.120 0.001 0.000 0.302 93 V C -0.423 175.719 176.094 0.079 0.000 1.035 93 V CA -0.659 61.671 62.300 0.051 0.000 0.873 93 V CB 1.602 33.441 31.823 0.027 0.000 0.992 93 V HN 0.688 nan 8.190 nan 0.000 0.428 94 K N 2.443 122.911 120.400 0.114 0.000 2.548 94 K HA 0.787 5.108 4.320 0.001 0.000 0.282 94 K C -1.945 174.738 176.600 0.138 0.000 1.006 94 K CA -0.922 55.432 56.287 0.112 0.000 0.892 94 K CB 2.272 34.807 32.500 0.059 0.000 1.499 94 K HN 0.215 nan 8.250 nan 0.000 0.433 95 V N 2.584 122.538 119.914 0.067 0.000 2.406 95 V HA 0.073 4.194 4.120 0.001 0.000 0.272 95 V C 1.053 177.104 176.094 -0.072 0.000 1.043 95 V CA -0.528 61.733 62.300 -0.064 0.000 0.915 95 V CB 1.170 32.910 31.823 -0.139 0.000 0.988 95 V HN 0.731 nan 8.190 nan 0.000 0.466 96 V N 4.081 123.941 119.914 -0.090 0.000 2.407 96 V HA 0.012 4.133 4.120 0.001 0.000 0.245 96 V C 0.712 176.757 176.094 -0.081 0.000 1.041 96 V CA 1.595 63.858 62.300 -0.063 0.000 1.040 96 V CB -0.434 31.361 31.823 -0.047 0.000 0.671 96 V HN 1.108 nan 8.190 nan 0.000 0.455 97 E N -1.976 118.148 120.200 -0.127 0.000 2.416 97 E HA 0.668 5.019 4.350 0.001 0.000 0.280 97 E C -0.719 175.786 176.600 -0.160 0.000 1.055 97 E CA -0.455 55.877 56.400 -0.113 0.000 0.825 97 E CB 1.863 31.515 29.700 -0.081 0.000 1.312 97 E HN -0.050 nan 8.360 nan 0.000 0.452 98 S N -0.323 115.306 115.700 -0.118 0.000 2.727 98 S HA 0.601 5.072 4.470 0.001 0.000 0.278 98 S C -0.806 173.753 174.600 -0.069 0.000 1.186 98 S CA -0.339 57.791 58.200 -0.117 0.000 0.836 98 S CB 0.807 63.929 63.200 -0.130 0.000 1.186 98 S HN 1.218 nan 8.310 nan 0.000 0.499 99 V N 0.360 120.242 119.914 -0.054 0.000 3.546 99 V HA 0.547 4.668 4.120 0.001 0.000 0.296 99 V C 0.461 176.538 176.094 -0.027 0.000 1.082 99 V CA -0.302 61.978 62.300 -0.033 0.000 1.086 99 V CB 0.167 31.977 31.823 -0.022 0.000 1.174 99 V HN 0.953 nan 8.190 nan 0.000 0.464 100 E N 0.292 120.481 120.200 -0.019 0.000 2.344 100 E HA 0.433 4.784 4.350 0.001 0.000 0.270 100 E C 0.965 177.558 176.600 -0.012 0.000 1.021 100 E CA 0.711 57.102 56.400 -0.015 0.000 0.887 100 E CB 0.350 30.044 29.700 -0.011 0.000 0.997 100 E HN 1.477 nan 8.360 nan 0.000 0.429 101 G N 4.188 112.982 108.800 -0.011 0.000 2.159 101 G HA2 -0.185 3.776 3.960 0.001 0.000 0.227 101 G HA3 -0.185 3.776 3.960 0.001 0.000 0.227 101 G C -0.367 174.529 174.900 -0.008 0.000 0.986 101 G CA -0.027 45.069 45.100 -0.007 0.000 0.651 101 G HN 0.620 nan 8.290 nan 0.000 0.523 102 D N 1.205 121.596 120.400 -0.014 0.000 2.467 102 D HA 0.472 5.113 4.640 0.001 0.000 0.220 102 D C 1.819 178.109 176.300 -0.016 0.000 1.103 102 D CA 0.481 54.471 54.000 -0.016 0.000 0.886 102 D CB 0.953 41.734 40.800 -0.032 0.000 1.025 102 D HN 0.282 nan 8.370 nan 0.000 0.514 103 T N -1.941 112.609 114.554 -0.007 0.000 3.072 103 T HA -0.146 4.205 4.350 0.001 0.000 0.266 103 T C 2.199 176.898 174.700 -0.002 0.000 1.127 103 T CA 0.408 62.505 62.100 -0.004 0.000 1.107 103 T CB -0.651 68.218 68.868 0.002 0.000 0.910 103 T HN 0.576 nan 8.240 nan 0.000 0.513 104 c N 1.096 119.695 118.600 -0.002 0.000 2.410 104 c HA -0.005 4.566 4.570 0.001 0.000 0.281 104 c C 2.433 176.518 174.090 -0.008 0.000 1.318 104 c CA 0.024 56.357 56.329 0.007 0.000 1.776 104 c CB -1.982 40.537 42.510 0.015 0.000 1.942 104 c HN 0.407 nan 8.230 nan 0.000 0.508 105 V N 2.009 121.905 119.914 -0.030 0.000 2.392 105 V HA -0.253 3.867 4.120 0.001 0.000 0.249 105 V C 2.560 178.644 176.094 -0.016 0.000 1.059 105 V CA 2.610 64.886 62.300 -0.039 0.000 1.051 105 V CB -1.115 30.681 31.823 -0.045 0.000 0.658 105 V HN 0.679 nan 8.190 nan 0.000 0.455 106 N N -0.012 118.683 118.700 -0.008 0.000 2.250 106 N HA 0.085 4.826 4.740 0.001 0.000 0.181 106 N C 0.976 176.491 175.510 0.008 0.000 1.017 106 N CA 0.436 53.486 53.050 -0.000 0.000 0.866 106 N CB -0.097 38.390 38.487 0.000 0.000 0.985 106 N HN 0.480 nan 8.380 nan 0.000 0.429 107 A N 2.888 125.717 122.820 0.014 0.000 2.598 107 A HA 0.021 4.342 4.320 0.001 0.000 0.239 107 A C -1.985 175.614 177.584 0.025 0.000 1.032 107 A CA -0.628 51.423 52.037 0.023 0.000 0.760 107 A CB -0.210 18.810 19.000 0.033 0.000 0.946 107 A HN 0.199 nan 8.150 nan 0.000 0.512 108 P HA 0.213 nan 4.420 nan 0.000 0.272 108 P C -2.631 174.688 177.300 0.031 0.000 1.223 108 P CA -1.191 61.923 63.100 0.023 0.000 0.784 108 P CB -0.146 31.565 31.700 0.019 0.000 0.923 109 P HA 0.041 nan 4.420 nan 0.000 0.265 109 P C 0.017 177.337 177.300 0.032 0.000 1.193 109 P CA 0.279 63.401 63.100 0.037 0.000 0.765 109 P CB 0.257 31.977 31.700 0.032 0.000 0.823 110 I N 0.722 121.314 120.570 0.036 0.000 2.392 110 I HA 0.338 4.508 4.170 0.001 0.000 0.295 110 I C 0.329 176.459 176.117 0.023 0.000 0.985 110 I CA -0.638 60.679 61.300 0.028 0.000 1.221 110 I CB 1.296 39.314 38.000 0.029 0.000 1.366 110 I HN 0.404 nan 8.210 nan 0.000 0.467 111 S N 3.983 119.695 115.700 0.019 0.000 2.787 111 S HA 0.342 4.813 4.470 0.001 0.000 0.255 111 S C 0.323 174.932 174.600 0.016 0.000 1.051 111 S CA -0.523 57.687 58.200 0.017 0.000 1.124 111 S CB 0.113 63.323 63.200 0.017 0.000 1.104 111 S HN 0.734 nan 8.310 nan 0.000 0.623 112 K N 3.301 123.712 120.400 0.017 0.000 2.159 112 K HA 0.445 4.765 4.320 0.001 0.000 0.266 112 K C -2.962 173.648 176.600 0.016 0.000 0.975 112 K CA -2.489 53.809 56.287 0.019 0.000 0.865 112 K CB 1.165 33.677 32.500 0.021 0.000 1.087 112 K HN 0.109 nan 8.250 nan 0.000 0.446 113 P HA -0.073 nan 4.420 nan 0.000 0.262 113 P C 0.460 177.769 177.300 0.015 0.000 1.199 113 P CA 0.812 63.920 63.100 0.014 0.000 0.763 113 P CB 0.720 32.431 31.700 0.018 0.000 0.790 114 G N 2.451 111.257 108.800 0.011 0.000 2.316 114 G HA2 -0.166 3.795 3.960 0.001 0.000 0.203 114 G HA3 -0.166 3.795 3.960 0.001 0.000 0.203 114 G C 0.101 175.009 174.900 0.013 0.000 0.999 114 G CA -0.454 44.654 45.100 0.012 0.000 0.649 114 G HN 0.550 nan 8.290 nan 0.000 0.489 115 Q N 0.799 120.607 119.800 0.013 0.000 2.354 115 Q HA 0.558 4.898 4.340 0.001 0.000 0.244 115 Q C 0.182 176.189 176.000 0.013 0.000 0.969 115 Q CA 0.457 56.270 55.803 0.016 0.000 0.885 115 Q CB 0.991 29.740 28.738 0.018 0.000 1.241 115 Q HN 0.659 nan 8.270 nan 0.000 0.461 116 K N -0.038 120.374 120.400 0.020 0.000 2.568 116 K HA 0.554 4.874 4.320 0.001 0.000 0.273 116 K C -1.546 175.080 176.600 0.043 0.000 0.951 116 K CA -0.724 55.577 56.287 0.022 0.000 0.854 116 K CB 1.150 33.660 32.500 0.016 0.000 1.424 116 K HN 0.455 nan 8.250 nan 0.000 0.427 117 I N 2.193 122.803 120.570 0.067 0.000 2.382 117 I HA 0.259 4.430 4.170 0.001 0.000 0.286 117 I C -0.914 175.282 176.117 0.132 0.000 1.002 117 I CA -0.742 60.622 61.300 0.107 0.000 1.135 117 I CB 2.283 40.382 38.000 0.165 0.000 1.288 117 I HN 0.652 nan 8.210 nan 0.000 0.448 118 T N 4.756 119.369 114.554 0.098 0.000 2.770 118 T HA 0.255 4.606 4.350 0.001 0.000 0.283 118 T C -0.407 174.342 174.700 0.082 0.000 0.988 118 T CA -0.355 61.802 62.100 0.094 0.000 0.957 118 T CB 0.737 69.641 68.868 0.060 0.000 0.930 118 T HN 0.499 nan 8.240 nan 0.000 0.443 119 c N 5.824 124.481 118.600 0.095 0.000 2.146 119 c HA 0.228 4.799 4.570 0.001 0.000 0.338 119 c C 2.021 176.137 174.090 0.044 0.000 1.074 119 c CA -1.132 55.228 56.329 0.051 0.000 1.527 119 c CB -0.866 41.660 42.510 0.027 0.000 1.915 119 c HN 0.906 nan 8.230 nan 0.000 0.453 120 K N 1.529 121.948 120.400 0.033 0.000 2.360 120 K HA -0.171 4.150 4.320 0.001 0.000 0.201 120 K C 1.300 177.912 176.600 0.020 0.000 1.046 120 K CA 1.462 57.766 56.287 0.027 0.000 0.945 120 K CB 0.365 32.878 32.500 0.022 0.000 0.750 120 K HN 0.610 nan 8.250 nan 0.000 0.464 121 E N 1.791 122.000 120.200 0.014 0.000 2.033 121 E HA -0.101 4.250 4.350 0.001 0.000 0.189 121 E C 1.647 178.253 176.600 0.011 0.000 0.979 121 E CA 1.051 57.456 56.400 0.009 0.000 0.802 121 E CB -0.168 29.532 29.700 0.001 0.000 0.763 121 E HN 0.351 nan 8.360 nan 0.000 0.449 122 N N -0.052 118.655 118.700 0.011 0.000 2.467 122 N HA -0.031 4.710 4.740 0.001 0.000 0.184 122 N C -0.511 175.020 175.510 0.034 0.000 1.106 122 N CA 0.352 53.411 53.050 0.016 0.000 0.892 122 N CB 0.231 38.720 38.487 0.004 0.000 0.969 122 N HN -0.015 nan 8.380 nan 0.000 0.454 123 K N -0.508 119.916 120.400 0.040 0.000 3.230 123 K HA -0.138 4.183 4.320 0.001 0.000 0.285 123 K C -0.425 176.220 176.600 0.076 0.000 1.196 123 K CA 1.108 57.425 56.287 0.049 0.000 0.838 123 K CB -3.080 29.442 32.500 0.037 0.000 1.262 123 K HN 0.531 nan 8.250 nan 0.000 0.492 124 T N -1.333 113.286 114.554 0.109 0.000 2.952 124 T HA 0.707 5.057 4.350 0.001 0.000 0.286 124 T C -0.042 174.804 174.700 0.243 0.000 1.024 124 T CA -0.625 61.592 62.100 0.196 0.000 1.029 124 T CB 2.876 71.909 68.868 0.274 0.000 1.094 124 T HN 0.298 nan 8.240 nan 0.000 0.515 125 E N -0.271 120.084 120.200 0.258 0.000 2.380 125 E HA 0.593 4.944 4.350 0.001 0.000 0.281 125 E C -1.851 174.693 176.600 -0.094 0.000 0.999 125 E CA -1.458 55.037 56.400 0.159 0.000 0.800 125 E CB 1.279 31.024 29.700 0.075 0.000 1.228 125 E HN 0.943 nan 8.360 nan 0.000 0.436 126 A N 2.622 125.349 122.820 -0.155 0.000 2.365 126 A HA 0.792 5.113 4.320 0.001 0.000 0.318 126 A C -1.071 176.438 177.584 -0.125 0.000 1.091 126 A CA -0.737 51.086 52.037 -0.356 0.000 0.763 126 A CB 1.780 20.413 19.000 -0.610 0.000 1.248 126 A HN 0.577 nan 8.150 nan 0.000 0.442 127 K N 2.311 122.644 120.400 -0.112 0.000 2.525 127 K HA 0.611 4.932 4.320 0.001 0.000 0.254 127 K C -1.696 174.876 176.600 -0.047 0.000 0.934 127 K CA -0.554 55.702 56.287 -0.051 0.000 0.802 127 K CB 1.458 33.937 32.500 -0.035 0.000 1.295 127 K HN 0.684 nan 8.250 nan 0.000 0.433 128 I N 4.489 125.044 120.570 -0.025 0.000 2.385 128 I HA 0.382 4.552 4.170 0.001 0.000 0.294 128 I C -0.024 176.087 176.117 -0.010 0.000 0.988 128 I CA -0.866 60.423 61.300 -0.017 0.000 1.265 128 I CB 1.444 39.440 38.000 -0.006 0.000 1.388 128 I HN 0.415 nan 8.210 nan 0.000 0.480 129 V N 4.236 124.145 119.914 -0.009 0.000 3.206 129 V HA 0.583 4.703 4.120 0.001 0.000 0.305 129 V C -1.004 175.091 176.094 0.001 0.000 1.257 129 V CA -1.017 61.281 62.300 -0.004 0.000 1.057 129 V CB 2.161 33.979 31.823 -0.009 0.000 1.075 129 V HN 0.537 nan 8.190 nan 0.000 0.443 130 L N 1.287 122.513 121.223 0.006 0.000 2.309 130 L HA 0.570 4.911 4.340 0.001 0.000 0.282 130 L C -0.657 176.218 176.870 0.008 0.000 1.036 130 L CA -0.327 54.521 54.840 0.013 0.000 0.806 130 L CB 1.483 43.556 42.059 0.023 0.000 1.220 130 L HN 0.699 nan 8.230 nan 0.000 0.429 131 D N 2.816 123.220 120.400 0.007 0.000 2.456 131 D HA 0.055 4.696 4.640 0.001 0.000 0.219 131 D C 0.301 176.604 176.300 0.006 0.000 1.126 131 D CA -0.188 53.812 54.000 -0.001 0.000 0.890 131 D CB 0.565 41.359 40.800 -0.010 0.000 1.025 131 D HN 0.421 nan 8.370 nan 0.000 0.511 132 N N 2.702 121.410 118.700 0.013 0.000 2.623 132 N HA -0.042 4.699 4.740 0.001 0.000 0.263 132 N C 0.836 176.353 175.510 0.013 0.000 1.218 132 N CA -0.310 52.760 53.050 0.032 0.000 0.949 132 N CB 0.792 39.305 38.487 0.043 0.000 1.270 132 N HN 0.078 nan 8.380 nan 0.000 0.507 133 K N 0.662 121.049 120.400 -0.021 0.000 2.137 133 K HA 0.202 4.523 4.320 0.001 0.000 0.202 133 K C 1.704 178.242 176.600 -0.104 0.000 1.052 133 K CA 0.578 56.837 56.287 -0.048 0.000 0.961 133 K CB 0.004 32.471 32.500 -0.054 0.000 0.741 133 K HN 0.105 nan 8.250 nan 0.000 0.452 134 I N -0.268 120.197 120.570 -0.175 0.000 2.110 134 I HA -0.129 4.042 4.170 0.001 0.000 0.236 134 I C 0.483 176.278 176.117 -0.536 0.000 1.068 134 I CA 1.388 62.427 61.300 -0.435 0.000 1.333 134 I CB -0.574 37.082 38.000 -0.574 0.000 1.054 134 I HN -0.047 nan 8.210 nan 0.000 0.402 135 F N 1.995 121.959 119.950 0.023 0.000 2.550 135 F HA 0.385 4.913 4.527 0.002 0.000 0.348 135 F C -2.321 173.564 175.800 0.141 0.000 1.219 135 F CA -2.036 55.998 58.000 0.058 0.000 1.203 135 F CB 0.433 39.432 39.000 -0.003 0.000 1.436 135 F HN -0.112 nan 8.300 nan 0.000 0.541 136 P HA 0.201 nan 4.420 nan 0.000 0.271 136 P C 0.803 178.231 177.300 0.213 0.000 1.218 136 P CA 0.470 63.682 63.100 0.186 0.000 0.780 136 P CB 0.982 32.743 31.700 0.102 0.000 0.901 137 G N 0.205 109.065 108.800 0.099 0.000 2.147 137 G HA2 -0.235 3.726 3.960 0.001 0.000 0.244 137 G HA3 -0.235 3.726 3.960 0.001 0.000 0.244 137 G C -0.544 174.243 174.900 -0.189 0.000 1.005 137 G CA -0.158 44.912 45.100 -0.050 0.000 0.713 137 G HN 0.457 nan 8.290 nan 0.000 0.515 138 Y N -0.711 119.632 120.300 0.073 0.000 2.553 138 Y HA 0.710 5.261 4.550 0.001 0.000 0.347 138 Y C 0.439 176.374 175.900 0.059 0.000 1.019 138 Y CA -0.852 57.283 58.100 0.058 0.000 1.032 138 Y CB 1.868 40.343 38.460 0.026 0.000 1.284 138 Y HN 0.488 nan 8.280 nan 0.000 0.466 139 I N 0.376 121.091 120.570 0.240 0.000 2.722 139 I HA 0.635 4.806 4.170 0.001 0.000 0.295 139 I C -1.989 174.246 176.117 0.196 0.000 1.161 139 I CA -0.998 60.409 61.300 0.178 0.000 1.032 139 I CB 2.116 40.200 38.000 0.140 0.000 1.244 139 I HN 0.433 nan 8.210 nan 0.000 0.421 140 L N 6.327 127.670 121.223 0.201 0.000 2.307 140 L HA 0.644 4.985 4.340 0.001 0.000 0.282 140 L C -0.339 176.782 176.870 0.418 0.000 1.051 140 L CA -0.815 54.210 54.840 0.308 0.000 0.804 140 L CB 1.728 43.915 42.059 0.212 0.000 1.197 140 L HN 0.633 nan 8.230 nan 0.000 0.431 141 I N -0.084 120.730 120.570 0.407 0.000 2.499 141 I HA 0.496 4.667 4.170 0.001 0.000 0.288 141 I C -0.845 175.246 176.117 -0.043 0.000 1.048 141 I CA -0.793 60.621 61.300 0.190 0.000 1.062 141 I CB 1.851 39.931 38.000 0.133 0.000 1.238 141 I HN 0.511 nan 8.210 nan 0.000 0.426 142 K N 5.486 125.579 120.400 -0.512 0.000 2.253 142 K HA 0.842 5.163 4.320 0.001 0.000 0.277 142 K C -0.821 175.578 176.600 -0.334 0.000 1.053 142 K CA -0.208 55.550 56.287 -0.882 0.000 0.892 142 K CB 1.249 32.868 32.500 -1.469 0.000 1.102 142 K HN 0.965 nan 8.250 nan 0.000 0.469 143 A N 2.831 125.580 122.820 -0.119 0.000 2.536 143 A HA 0.250 4.571 4.320 0.001 0.000 0.293 143 A C -1.926 175.726 177.584 0.113 0.000 1.119 143 A CA -0.775 51.265 52.037 0.004 0.000 0.654 143 A CB 0.950 19.958 19.000 0.014 0.000 1.291 143 A HN 0.795 nan 8.150 nan 0.000 0.439 144 H N 1.121 120.192 119.070 0.002 0.000 2.640 144 H HA 0.561 5.118 4.556 0.001 0.000 0.297 144 H C -0.868 174.431 175.328 -0.047 0.000 1.073 144 H CA -0.257 55.795 56.048 0.007 0.000 1.305 144 H CB 0.870 30.622 29.762 -0.017 0.000 1.404 144 H HN 0.642 nan 8.280 nan 0.000 0.459 145 M N 5.771 125.212 119.600 -0.264 0.000 2.216 145 M HA 0.166 4.647 4.480 0.001 0.000 0.356 145 M C -0.924 175.257 176.300 -0.198 0.000 1.205 145 M CA -0.059 55.054 55.300 -0.312 0.000 1.122 145 M CB 0.336 32.542 32.600 -0.656 0.000 1.571 145 M HN 0.826 nan 8.290 nan 0.000 0.464 146 N N 1.472 120.112 118.700 -0.100 0.000 3.039 146 N HA 0.375 5.115 4.740 0.001 0.000 0.257 146 N C -0.679 174.795 175.510 -0.060 0.000 1.497 146 N CA -0.721 52.305 53.050 -0.039 0.000 0.861 146 N CB 0.179 38.705 38.487 0.066 0.000 1.479 146 N HN 0.535 nan 8.380 nan 0.000 0.547 147 D N -0.077 120.299 120.400 -0.039 0.000 2.117 147 D HA -0.144 4.497 4.640 0.001 0.000 0.197 147 D C 1.364 177.640 176.300 -0.040 0.000 0.987 147 D CA 1.646 55.620 54.000 -0.044 0.000 0.829 147 D CB 0.098 40.880 40.800 -0.029 0.000 0.961 147 D HN 0.576 nan 8.370 nan 0.000 0.460 148 K N 0.790 121.174 120.400 -0.027 0.000 1.991 148 K HA -0.123 4.198 4.320 0.001 0.000 0.212 148 K C 1.865 178.446 176.600 -0.032 0.000 1.049 148 K CA 0.835 57.108 56.287 -0.024 0.000 0.932 148 K CB -0.852 31.639 32.500 -0.015 0.000 0.717 148 K HN 0.116 nan 8.250 nan 0.000 0.441 149 L N 0.894 122.096 121.223 -0.036 0.000 2.043 149 L HA -0.111 4.230 4.340 0.001 0.000 0.212 149 L C 2.182 179.010 176.870 -0.069 0.000 1.075 149 L CA 1.691 56.503 54.840 -0.048 0.000 0.752 149 L CB -0.749 41.278 42.059 -0.054 0.000 0.891 149 L HN 0.406 nan 8.230 nan 0.000 0.432 150 L N -1.400 119.768 121.223 -0.092 0.000 2.042 150 L HA -0.280 4.061 4.340 0.001 0.000 0.210 150 L C 2.503 179.324 176.870 -0.081 0.000 1.076 150 L CA 1.911 56.686 54.840 -0.109 0.000 0.749 150 L CB -0.120 41.867 42.059 -0.121 0.000 0.893 150 L HN 0.399 nan 8.230 nan 0.000 0.432 151 M N -1.079 118.486 119.600 -0.059 0.000 2.099 151 M HA -0.183 4.298 4.480 0.001 0.000 0.262 151 M C 2.441 178.725 176.300 -0.027 0.000 1.067 151 M CA 1.762 57.038 55.300 -0.039 0.000 1.124 151 M CB -0.593 31.990 32.600 -0.028 0.000 1.353 151 M HN 0.350 nan 8.290 nan 0.000 0.410 152 A N 0.960 123.765 122.820 -0.026 0.000 1.883 152 A HA -0.160 4.161 4.320 0.001 0.000 0.217 152 A C 2.111 179.687 177.584 -0.014 0.000 1.186 152 A CA 1.562 53.590 52.037 -0.016 0.000 0.624 152 A CB -0.972 18.018 19.000 -0.017 0.000 0.822 152 A HN 0.440 nan 8.150 nan 0.000 0.444 153 I N 0.371 120.924 120.570 -0.028 0.000 2.099 153 I HA -0.318 3.853 4.170 0.001 0.000 0.239 153 I C 2.536 178.645 176.117 -0.015 0.000 1.066 153 I CA 2.056 63.341 61.300 -0.025 0.000 1.324 153 I CB -0.607 37.362 38.000 -0.053 0.000 1.037 153 I HN 0.624 nan 8.210 nan 0.000 0.401 154 E N 0.701 120.878 120.200 -0.040 0.000 2.478 154 E HA -0.185 4.165 4.350 0.001 0.000 0.198 154 E C 1.616 178.261 176.600 0.075 0.000 1.046 154 E CA 0.678 57.070 56.400 -0.014 0.000 0.870 154 E CB -0.049 29.573 29.700 -0.130 0.000 0.818 154 E HN 0.335 nan 8.360 nan 0.000 0.527 155 K N 0.797 121.221 120.400 0.039 0.000 2.284 155 K HA 0.093 4.414 4.320 0.001 0.000 0.198 155 K C 0.366 176.983 176.600 0.028 0.000 1.048 155 K CA 0.423 56.734 56.287 0.040 0.000 0.987 155 K CB -0.150 32.361 32.500 0.018 0.000 0.800 155 K HN -0.009 nan 8.250 nan 0.000 0.486 156 T N 3.289 117.858 114.554 0.024 0.000 2.800 156 T HA -0.037 4.314 4.350 0.001 0.000 0.283 156 T C -1.900 172.802 174.700 0.004 0.000 0.999 156 T CA -0.723 61.386 62.100 0.015 0.000 1.176 156 T CB 0.491 69.376 68.868 0.029 0.000 0.973 156 T HN 0.001 nan 8.240 nan 0.000 0.519 157 P HA -0.243 nan 4.420 nan 0.000 0.222 157 P C 1.101 178.271 177.300 -0.216 0.000 1.147 157 P CA 1.517 64.515 63.100 -0.170 0.000 0.958 157 P CB 0.045 31.596 31.700 -0.248 0.000 0.788 158 H N -2.219 116.871 119.070 0.033 0.000 2.519 158 H HA 0.287 4.844 4.556 0.002 0.000 0.289 158 H C 0.108 175.465 175.328 0.049 0.000 1.040 158 H CA 0.071 56.138 56.048 0.032 0.000 1.165 158 H CB -0.255 29.522 29.762 0.024 0.000 1.462 158 H HN 0.015 nan 8.280 nan 0.000 0.555 159 V N 0.792 120.794 119.914 0.147 0.000 2.715 159 V HA 0.277 4.398 4.120 0.001 0.000 0.310 159 V C -0.843 175.382 176.094 0.218 0.000 1.054 159 V CA -0.871 61.514 62.300 0.142 0.000 0.928 159 V CB 2.708 34.587 31.823 0.094 0.000 1.007 159 V HN 0.047 nan 8.190 nan 0.000 0.437 160 F N 6.048 125.998 119.950 0.000 0.000 3.034 160 F HA 0.630 5.158 4.527 0.001 0.000 0.371 160 F C -0.002 175.793 175.800 -0.009 0.000 1.233 160 F CA -0.947 57.048 58.000 -0.007 0.000 1.134 160 F CB 0.716 39.709 39.000 -0.011 0.000 1.495 160 F HN 0.776 nan 8.300 nan 0.000 0.563 161 R N 3.097 123.356 120.500 -0.402 0.000 3.090 161 R HA -0.185 4.155 4.340 0.001 0.000 0.623 161 R C -3.066 173.140 176.300 -0.157 0.000 0.950 161 R CA -0.212 55.678 56.100 -0.349 0.000 1.854 161 R CB -1.887 28.078 30.300 -0.559 0.000 1.842 161 R HN 0.347 nan 8.270 nan 0.000 0.606 162 P HA 0.175 nan 4.420 nan 0.000 0.289 162 P C -0.587 176.725 177.300 0.020 0.000 1.299 162 P CA -0.794 62.306 63.100 0.000 0.000 0.766 162 P CB 0.509 32.211 31.700 0.003 0.000 1.226 163 V N 1.939 121.911 119.914 0.096 0.000 2.488 163 V HA 0.136 4.257 4.120 0.001 0.000 0.277 163 V C 0.427 176.564 176.094 0.070 0.000 1.046 163 V CA 0.293 62.653 62.300 0.099 0.000 0.986 163 V CB -0.099 31.812 31.823 0.146 0.000 0.989 163 V HN 0.368 nan 8.190 nan 0.000 0.475 164 M N 5.427 125.050 119.600 0.038 0.000 2.318 164 M HA 0.518 4.999 4.480 0.001 0.000 0.347 164 M C -0.704 175.614 176.300 0.031 0.000 1.175 164 M CA -0.481 54.833 55.300 0.024 0.000 1.075 164 M CB 1.507 34.103 32.600 -0.006 0.000 1.614 164 M HN 0.316 nan 8.290 nan 0.000 0.456 165 V N 1.562 121.494 119.914 0.031 0.000 2.509 165 V HA 0.528 4.649 4.120 0.001 0.000 0.289 165 V C 0.545 176.650 176.094 0.019 0.000 1.026 165 V CA -0.054 62.261 62.300 0.026 0.000 0.872 165 V CB 1.550 33.391 31.823 0.029 0.000 1.017 165 V HN 1.110 nan 8.190 nan 0.000 0.436 166 G N 3.508 112.316 108.800 0.013 0.000 2.149 166 G HA2 0.118 4.079 3.960 0.001 0.000 0.235 166 G HA3 0.118 4.079 3.960 0.001 0.000 0.235 166 G C 1.164 176.066 174.900 0.004 0.000 1.018 166 G CA 0.666 45.771 45.100 0.008 0.000 0.728 166 G HN 2.238 nan 8.290 nan 0.000 0.508 167 G N -0.930 107.871 108.800 0.001 0.000 2.253 167 G HA2 -0.191 3.770 3.960 0.001 0.000 0.251 167 G HA3 -0.191 3.770 3.960 0.001 0.000 0.251 167 G C 0.478 175.368 174.900 -0.017 0.000 0.998 167 G CA 1.446 46.542 45.100 -0.008 0.000 0.621 167 G HN 1.822 nan 8.290 nan 0.000 0.524 168 K N 0.219 120.614 120.400 -0.008 0.000 2.238 168 K HA 0.692 5.013 4.320 0.001 0.000 0.239 168 K C -3.224 173.381 176.600 0.008 0.000 0.987 168 K CA -2.470 53.807 56.287 -0.015 0.000 0.857 168 K CB 2.104 34.597 32.500 -0.011 0.000 1.154 168 K HN -0.021 nan 8.250 nan 0.000 0.439 169 P HA -0.052 nan 4.420 nan 0.000 0.264 169 P C -0.739 176.703 177.300 0.236 0.000 1.193 169 P CA -0.261 62.877 63.100 0.063 0.000 0.763 169 P CB 0.457 32.067 31.700 -0.151 0.000 0.810 170 V N 5.926 125.978 119.914 0.231 0.000 2.432 170 V HA 0.238 4.358 4.120 0.001 0.000 0.271 170 V C -2.035 174.116 176.094 0.096 0.000 1.046 170 V CA -2.001 60.393 62.300 0.157 0.000 0.945 170 V CB 0.518 32.386 31.823 0.076 0.000 0.992 170 V HN 0.483 nan 8.190 nan 0.000 0.471 171 P HA 0.331 nan 4.420 nan 0.000 0.276 171 P C -0.842 176.348 177.300 -0.184 0.000 1.230 171 P CA -0.393 62.486 63.100 -0.368 0.000 0.776 171 P CB 0.684 32.239 31.700 -0.243 0.000 0.888 172 L N 3.703 124.824 121.223 -0.171 0.000 2.289 172 L HA 0.327 4.668 4.340 0.001 0.000 0.285 172 L C 0.978 177.822 176.870 -0.043 0.000 1.049 172 L CA -0.443 54.348 54.840 -0.081 0.000 0.804 172 L CB 0.598 42.613 42.059 -0.073 0.000 1.195 172 L HN 0.364 nan 8.230 nan 0.000 0.428 173 K N 1.155 121.522 120.400 -0.055 0.000 2.319 173 K HA 0.091 4.412 4.320 0.001 0.000 0.265 173 K C 0.659 177.232 176.600 -0.045 0.000 1.000 173 K CA -0.393 55.874 56.287 -0.033 0.000 0.943 173 K CB 0.888 33.364 32.500 -0.040 0.000 0.950 173 K HN 0.441 nan 8.250 nan 0.000 0.485 174 E N 1.478 121.676 120.200 -0.005 0.000 2.086 174 E HA -0.270 4.081 4.350 0.001 0.000 0.200 174 E C 1.663 178.201 176.600 -0.104 0.000 1.012 174 E CA 2.261 58.644 56.400 -0.028 0.000 0.812 174 E CB -0.010 29.704 29.700 0.023 0.000 0.743 174 E HN 0.755 nan 8.360 nan 0.000 0.453 175 E N 0.506 120.660 120.200 -0.077 0.000 2.110 175 E HA -0.267 4.084 4.350 0.001 0.000 0.193 175 E C 2.092 178.622 176.600 -0.117 0.000 0.988 175 E CA 1.590 57.940 56.400 -0.084 0.000 0.804 175 E CB -0.586 29.080 29.700 -0.057 0.000 0.745 175 E HN 0.610 nan 8.360 nan 0.000 0.458 176 E N 1.373 121.494 120.200 -0.131 0.000 2.051 176 E HA -0.137 4.214 4.350 0.001 0.000 0.192 176 E C 2.235 178.695 176.600 -0.233 0.000 0.991 176 E CA 1.323 57.627 56.400 -0.160 0.000 0.799 176 E CB 0.107 29.715 29.700 -0.153 0.000 0.748 176 E HN 0.093 nan 8.360 nan 0.000 0.449 177 V N 1.006 120.737 119.914 -0.305 0.000 2.332 177 V HA -0.266 3.855 4.120 0.001 0.000 0.248 177 V C 2.537 178.413 176.094 -0.362 0.000 1.055 177 V CA 2.140 64.165 62.300 -0.458 0.000 1.038 177 V CB -0.615 30.726 31.823 -0.804 0.000 0.651 177 V HN 0.318 nan 8.190 nan 0.000 0.450 178 Q N 0.419 120.063 119.800 -0.260 0.000 2.119 178 Q HA -0.136 4.205 4.340 0.001 0.000 0.201 178 Q C 1.929 177.852 176.000 -0.127 0.000 0.972 178 Q CA 1.972 57.670 55.803 -0.174 0.000 0.847 178 Q CB -0.490 28.176 28.738 -0.119 0.000 0.903 178 Q HN 0.768 nan 8.270 nan 0.000 0.433 179 N N -0.862 117.763 118.700 -0.125 0.000 2.188 179 N HA -0.098 4.643 4.740 0.001 0.000 0.184 179 N C 1.533 177.006 175.510 -0.062 0.000 1.018 179 N CA 1.159 54.160 53.050 -0.081 0.000 0.858 179 N CB -0.056 38.382 38.487 -0.081 0.000 0.989 179 N HN 0.251 nan 8.380 nan 0.000 0.426 180 I N 0.955 121.437 120.570 -0.147 0.000 2.252 180 I HA -0.217 3.954 4.170 0.001 0.000 0.245 180 I C 1.865 177.981 176.117 -0.002 0.000 1.102 180 I CA 0.952 62.152 61.300 -0.166 0.000 1.385 180 I CB -0.128 37.590 38.000 -0.471 0.000 1.064 180 I HN 0.129 nan 8.210 nan 0.000 0.414 181 L N 0.371 121.542 121.223 -0.086 0.000 2.217 181 L HA -0.131 4.210 4.340 0.001 0.000 0.211 181 L C 2.002 178.869 176.870 -0.005 0.000 1.107 181 L CA 0.830 55.643 54.840 -0.044 0.000 0.783 181 L CB -0.647 41.350 42.059 -0.104 0.000 0.919 181 L HN 0.321 nan 8.230 nan 0.000 0.442 182 N N -0.041 118.653 118.700 -0.011 0.000 2.354 182 N HA -0.165 4.576 4.740 0.001 0.000 0.179 182 N C 1.859 177.381 175.510 0.019 0.000 1.021 182 N CA 0.733 53.781 53.050 -0.003 0.000 0.887 182 N CB 0.036 38.514 38.487 -0.015 0.000 0.974 182 N HN 0.354 nan 8.380 nan 0.000 0.437 183 Q N 0.740 120.578 119.800 0.063 0.000 2.119 183 Q HA 0.017 4.358 4.340 0.001 0.000 0.201 183 Q C 1.676 177.688 176.000 0.020 0.000 0.972 183 Q CA 1.102 56.944 55.803 0.064 0.000 0.847 183 Q CB -0.040 28.808 28.738 0.185 0.000 0.903 183 Q HN 0.131 nan 8.270 nan 0.000 0.433 184 I N 0.270 120.882 120.570 0.070 0.000 2.233 184 I HA -0.146 4.025 4.170 0.001 0.000 0.243 184 I C 2.098 178.218 176.117 0.005 0.000 1.093 184 I CA 1.157 62.475 61.300 0.030 0.000 1.380 184 I CB -1.007 37.041 38.000 0.079 0.000 1.067 184 I HN 0.205 nan 8.210 nan 0.000 0.413 185 K N 0.902 121.308 120.400 0.010 0.000 2.009 185 K HA -0.182 4.139 4.320 0.001 0.000 0.210 185 K C 2.076 178.671 176.600 -0.008 0.000 1.049 185 K CA 1.268 57.555 56.287 -0.000 0.000 0.929 185 K CB -0.351 32.148 32.500 -0.002 0.000 0.714 185 K HN 0.091 nan 8.250 nan 0.000 0.440 186 R N -0.715 119.779 120.500 -0.010 0.000 2.513 186 R HA -0.100 4.241 4.340 0.001 0.000 0.184 186 R C 1.006 177.293 176.300 -0.022 0.000 0.867 186 R CA 1.944 58.034 56.100 -0.016 0.000 0.885 186 R CB -1.012 29.278 30.300 -0.017 0.000 0.651 186 R HN 0.331 nan 8.270 nan 0.000 0.489 187 G N -1.789 106.991 108.800 -0.033 0.000 2.887 187 G HA2 0.413 4.374 3.960 0.001 0.000 0.277 187 G HA3 0.413 4.374 3.960 0.001 0.000 0.277 187 G C -0.844 174.026 174.900 -0.050 0.000 1.346 187 G CA -0.130 44.948 45.100 -0.038 0.000 1.058 187 G HN 0.434 nan 8.290 nan 0.000 0.535 188 V N -1.166 118.719 119.914 -0.049 0.000 2.611 188 V HA 0.419 4.540 4.120 0.001 0.000 0.286 188 V C 0.334 176.389 176.094 -0.065 0.000 1.118 188 V CA -0.993 61.273 62.300 -0.055 0.000 1.334 188 V CB -0.820 30.981 31.823 -0.037 0.000 1.555 188 V HN 0.499 nan 8.190 nan 0.000 0.594 189 K N 2.180 122.528 120.400 -0.088 0.000 2.525 189 K HA 0.501 4.822 4.320 0.001 0.000 0.262 189 K C -1.820 174.714 176.600 -0.111 0.000 1.049 189 K CA -1.108 55.123 56.287 -0.092 0.000 0.961 189 K CB 0.338 32.775 32.500 -0.106 0.000 1.258 189 K HN 0.340 nan 8.250 nan 0.000 0.501 190 P HA 0.130 nan 4.420 nan 0.000 0.300 190 P C -0.776 176.486 177.300 -0.064 0.000 1.336 190 P CA -0.193 62.850 63.100 -0.094 0.000 0.824 190 P CB 0.233 31.866 31.700 -0.112 0.000 2.091 191 S N -0.599 115.068 115.700 -0.055 0.000 3.559 191 S HA -0.168 4.303 4.470 0.001 0.000 0.369 191 S C 0.227 174.804 174.600 -0.037 0.000 0.987 191 S CA 0.804 58.981 58.200 -0.039 0.000 1.187 191 S CB -2.267 60.915 63.200 -0.030 0.000 0.914 191 S HN 0.609 nan 8.310 nan 0.000 0.480 192 K N 0.214 120.586 120.400 -0.047 0.000 2.366 192 K HA 0.201 4.522 4.320 0.001 0.000 0.272 192 K C 0.240 176.815 176.600 -0.042 0.000 1.151 192 K CA -0.333 55.925 56.287 -0.047 0.000 1.173 192 K CB -0.185 32.279 32.500 -0.058 0.000 0.853 192 K HN 0.157 nan 8.250 nan 0.000 0.473 193 V N 2.968 122.869 119.914 -0.022 0.000 2.886 193 V HA -0.189 3.931 4.120 0.001 0.000 0.294 193 V C 0.565 176.656 176.094 -0.004 0.000 1.219 193 V CA 0.637 62.939 62.300 0.004 0.000 1.334 193 V CB -0.748 31.085 31.823 0.018 0.000 0.828 193 V HN 0.785 nan 8.190 nan 0.000 0.480 194 E N 5.446 125.663 120.200 0.028 0.000 2.311 194 E HA 0.240 4.591 4.350 0.001 0.000 0.247 194 E C -0.599 176.057 176.600 0.092 0.000 1.215 194 E CA 0.073 56.471 56.400 -0.003 0.000 0.957 194 E CB -0.255 29.522 29.700 0.129 0.000 1.020 194 E HN 0.532 nan 8.360 nan 0.000 0.461 195 F N 1.143 121.043 119.950 -0.083 0.000 2.144 195 F HA -0.227 4.301 4.527 0.002 0.000 0.510 195 F C 0.163 175.886 175.800 -0.128 0.000 1.277 195 F CA 0.856 58.742 58.000 -0.191 0.000 1.638 195 F CB -0.719 37.996 39.000 -0.475 0.000 2.620 195 F HN 0.575 nan 8.300 nan 0.000 0.724 196 E N 1.006 121.246 120.200 0.067 0.000 2.388 196 E HA 0.524 4.875 4.350 0.001 0.000 0.280 196 E C -1.113 175.480 176.600 -0.013 0.000 1.019 196 E CA -1.471 54.938 56.400 0.014 0.000 0.806 196 E CB 0.981 30.686 29.700 0.007 0.000 1.246 196 E HN 0.316 nan 8.360 nan 0.000 0.443 197 K N 1.345 121.726 120.400 -0.032 0.000 2.216 197 K HA 0.131 4.451 4.320 0.001 0.000 0.252 197 K C 0.796 177.379 176.600 -0.029 0.000 1.335 197 K CA 1.874 58.138 56.287 -0.038 0.000 1.323 197 K CB -1.151 31.327 32.500 -0.037 0.000 0.776 197 K HN 0.991 nan 8.250 nan 0.000 0.491 198 G N 2.626 111.409 108.800 -0.029 0.000 2.367 198 G HA2 -0.168 3.793 3.960 0.001 0.000 0.181 198 G HA3 -0.168 3.793 3.960 0.001 0.000 0.181 198 G C -0.562 174.326 174.900 -0.021 0.000 1.000 198 G CA -0.216 44.868 45.100 -0.025 0.000 0.693 198 G HN 0.582 nan 8.290 nan 0.000 0.480 199 D N 1.905 122.296 120.400 -0.014 0.000 2.389 199 D HA 0.328 4.969 4.640 0.001 0.000 0.247 199 D C 0.252 176.553 176.300 0.002 0.000 1.128 199 D CA 0.384 54.380 54.000 -0.008 0.000 0.884 199 D CB 0.890 41.695 40.800 0.008 0.000 1.194 199 D HN 0.168 nan 8.370 nan 0.000 0.441 200 Q N 1.312 121.109 119.800 -0.005 0.000 2.267 200 Q HA 0.386 4.727 4.340 0.001 0.000 0.255 200 Q C 0.258 176.268 176.000 0.017 0.000 0.923 200 Q CA -0.550 55.253 55.803 -0.001 0.000 0.925 200 Q CB 1.745 30.478 28.738 -0.008 0.000 1.195 200 Q HN 0.345 nan 8.270 nan 0.000 0.417 201 V N -0.265 119.664 119.914 0.025 0.000 3.156 201 V HA 0.807 4.928 4.120 0.001 0.000 0.310 201 V C -0.816 175.301 176.094 0.039 0.000 1.234 201 V CA -1.307 61.022 62.300 0.048 0.000 1.065 201 V CB 2.619 34.493 31.823 0.084 0.000 1.088 201 V HN 0.788 nan 8.190 nan 0.000 0.451 202 R N -0.041 120.490 120.500 0.051 0.000 2.698 202 R HA 0.782 5.122 4.340 0.001 0.000 0.275 202 R C -1.953 174.385 176.300 0.063 0.000 1.001 202 R CA -0.553 55.579 56.100 0.053 0.000 0.896 202 R CB 2.465 32.787 30.300 0.037 0.000 1.218 202 R HN 0.754 nan 8.270 nan 0.000 0.462 203 V N 6.053 126.016 119.914 0.083 0.000 2.498 203 V HA 0.214 4.335 4.120 0.001 0.000 0.279 203 V C 1.242 177.376 176.094 0.067 0.000 1.048 203 V CA -0.304 62.054 62.300 0.096 0.000 0.967 203 V CB 1.286 33.215 31.823 0.177 0.000 0.988 203 V HN 0.798 nan 8.190 nan 0.000 0.473 204 I N -0.168 120.439 120.570 0.061 0.000 4.018 204 I HA 0.551 4.722 4.170 0.001 0.000 0.337 204 I C 0.440 176.581 176.117 0.040 0.000 1.327 204 I CA 0.407 61.732 61.300 0.042 0.000 1.100 204 I CB 0.559 38.586 38.000 0.045 0.000 1.025 204 I HN 0.597 nan 8.210 nan 0.000 0.396 205 E N 1.527 121.761 120.200 0.057 0.000 2.380 205 E HA 0.511 4.862 4.350 0.001 0.000 0.281 205 E C -0.469 176.174 176.600 0.071 0.000 0.999 205 E CA 0.411 56.840 56.400 0.049 0.000 0.800 205 E CB 2.256 31.984 29.700 0.047 0.000 1.228 205 E HN 0.405 nan 8.360 nan 0.000 0.436 206 G N 3.682 112.506 108.800 0.040 0.000 2.566 206 G HA2 -0.130 3.830 3.960 0.001 0.000 0.599 206 G HA3 -0.130 3.830 3.960 0.001 0.000 0.599 206 G C -2.080 172.797 174.900 -0.039 0.000 1.292 206 G CA -0.177 44.940 45.100 0.028 0.000 0.922 206 G HN 0.430 nan 8.290 nan 0.000 0.514 207 P HA 0.121 nan 4.420 nan 0.000 0.239 207 P C 0.599 177.621 177.300 -0.464 0.000 1.184 207 P CA 1.032 63.906 63.100 -0.377 0.000 0.760 207 P CB -0.179 31.188 31.700 -0.556 0.000 0.884 208 F N -1.522 118.512 119.950 0.139 0.000 2.735 208 F HA 0.356 4.883 4.527 0.001 0.000 0.304 208 F C 1.300 177.193 175.800 0.155 0.000 1.119 208 F CA -0.827 57.331 58.000 0.264 0.000 1.280 208 F CB 0.016 39.137 39.000 0.201 0.000 0.994 208 F HN -0.203 nan 8.300 nan 0.000 0.520 209 M N 1.259 120.924 119.600 0.108 0.000 2.251 209 M HA -0.012 4.468 4.480 0.001 0.000 0.343 209 M C 0.504 176.708 176.300 -0.160 0.000 1.245 209 M CA 1.094 56.394 55.300 -0.001 0.000 1.061 209 M CB 0.156 32.736 32.600 -0.035 0.000 1.723 209 M HN 0.438 nan 8.290 nan 0.000 0.449 210 N N 1.303 119.946 118.700 -0.096 0.000 2.828 210 N HA -0.220 4.521 4.740 0.001 0.000 0.248 210 N C -1.299 174.110 175.510 -0.167 0.000 1.044 210 N CA 1.121 54.083 53.050 -0.147 0.000 0.851 210 N CB -1.644 36.718 38.487 -0.208 0.000 1.136 210 N HN 0.531 nan 8.380 nan 0.000 0.572 211 F N 0.309 120.254 119.950 -0.009 0.000 2.379 211 F HA 0.426 4.954 4.527 0.002 0.000 0.332 211 F C 1.334 177.112 175.800 -0.037 0.000 1.096 211 F CA -0.402 57.570 58.000 -0.045 0.000 1.105 211 F CB 1.225 40.228 39.000 0.005 0.000 1.189 211 F HN -0.074 nan 8.300 nan 0.000 0.515 212 T N -0.038 114.622 114.554 0.177 0.000 2.932 212 T HA 0.906 5.257 4.350 0.001 0.000 0.289 212 T C -0.196 174.516 174.700 0.020 0.000 1.039 212 T CA -0.553 61.589 62.100 0.070 0.000 1.024 212 T CB 1.967 70.858 68.868 0.039 0.000 1.090 212 T HN 0.842 nan 8.240 nan 0.000 0.496 213 G N 0.257 109.055 108.800 -0.003 0.000 2.677 213 G HA2 0.620 4.581 3.960 0.001 0.000 0.283 213 G HA3 0.620 4.581 3.960 0.001 0.000 0.283 213 G C -1.383 173.500 174.900 -0.029 0.000 1.221 213 G CA -0.731 44.349 45.100 -0.033 0.000 0.851 213 G HN 0.891 nan 8.290 nan 0.000 0.504 214 T N 0.416 114.944 114.554 -0.042 0.000 2.928 214 T HA 0.455 4.806 4.350 0.001 0.000 0.296 214 T C -0.443 174.228 174.700 -0.049 0.000 1.000 214 T CA -0.284 61.795 62.100 -0.036 0.000 0.989 214 T CB 1.878 70.725 68.868 -0.034 0.000 1.005 214 T HN 0.514 nan 8.240 nan 0.000 0.442 215 V N 4.375 124.265 119.914 -0.041 0.000 2.420 215 V HA 0.071 4.192 4.120 0.001 0.000 0.274 215 V C 0.380 176.432 176.094 -0.071 0.000 1.003 215 V CA 0.269 62.529 62.300 -0.066 0.000 1.092 215 V CB -0.251 31.548 31.823 -0.040 0.000 1.002 215 V HN 0.709 nan 8.190 nan 0.000 0.473 216 E N 5.745 125.894 120.200 -0.084 0.000 2.042 216 E HA 0.332 4.683 4.350 0.001 0.000 0.260 216 E C 0.085 176.621 176.600 -0.107 0.000 0.975 216 E CA -0.209 56.146 56.400 -0.075 0.000 0.799 216 E CB 0.565 30.230 29.700 -0.059 0.000 1.131 216 E HN 0.867 nan 8.360 nan 0.000 0.423 217 E N 0.508 120.634 120.200 -0.124 0.000 7.553 217 E HA -0.149 4.202 4.350 0.001 0.000 0.426 217 E C -1.413 174.976 176.600 -0.352 0.000 0.455 217 E CA -0.163 56.120 56.400 -0.195 0.000 0.852 217 E CB -0.084 29.508 29.700 -0.179 0.000 0.955 217 E HN 0.174 nan 8.360 nan 0.000 0.262 218 V N 4.628 124.360 119.914 -0.302 0.000 3.109 218 V HA 0.434 4.554 4.120 0.001 0.000 0.317 218 V C 0.203 176.050 176.094 -0.411 0.000 1.074 218 V CA -0.352 61.778 62.300 -0.284 0.000 1.033 218 V CB 1.732 33.533 31.823 -0.038 0.000 1.111 218 V HN 0.657 nan 8.190 nan 0.000 0.458 219 H N 0.957 120.105 119.070 0.129 0.000 2.541 219 H HA 0.339 4.896 4.556 0.001 0.000 0.246 219 H C -2.646 172.752 175.328 0.117 0.000 1.341 219 H CA -2.134 53.974 56.048 0.099 0.000 1.469 219 H CB 0.894 30.696 29.762 0.066 0.000 1.472 219 H HN 0.416 nan 8.280 nan 0.000 0.503 220 P HA -0.078 nan 4.420 nan 0.000 0.265 220 P C 0.728 178.048 177.300 0.033 0.000 1.187 220 P CA 0.697 63.853 63.100 0.094 0.000 0.766 220 P CB 0.852 32.598 31.700 0.077 0.000 0.820 221 E N 0.955 121.131 120.200 -0.041 0.000 4.924 221 E HA -0.281 4.070 4.350 0.001 0.000 0.229 221 E C 0.948 177.509 176.600 -0.064 0.000 0.912 221 E CA 1.903 58.268 56.400 -0.058 0.000 1.857 221 E CB -1.501 28.185 29.700 -0.022 0.000 1.787 221 E HN 0.605 nan 8.360 nan 0.000 0.427 222 K N 0.701 121.088 120.400 -0.022 0.000 2.305 222 K HA 0.165 4.486 4.320 0.001 0.000 0.199 222 K C 0.469 177.049 176.600 -0.033 0.000 1.047 222 K CA 0.507 56.787 56.287 -0.013 0.000 0.976 222 K CB 0.172 32.685 32.500 0.022 0.000 0.765 222 K HN 0.132 nan 8.250 nan 0.000 0.474 223 R N 1.264 121.715 120.500 -0.082 0.000 3.336 223 R HA -0.138 4.203 4.340 0.001 0.000 0.260 223 R C -0.805 175.634 176.300 0.232 0.000 1.032 223 R CA 0.619 56.556 56.100 -0.271 0.000 0.693 223 R CB -1.330 28.659 30.300 -0.519 0.000 1.134 223 R HN 0.062 nan 8.270 nan 0.000 0.433 224 K N 0.567 121.182 120.400 0.358 0.000 2.295 224 K HA 0.610 4.931 4.320 0.001 0.000 0.239 224 K C -0.154 176.628 176.600 0.304 0.000 0.991 224 K CA -0.822 55.637 56.287 0.287 0.000 0.845 224 K CB 1.625 34.222 32.500 0.162 0.000 1.197 224 K HN -0.093 nan 8.250 nan 0.000 0.441 225 L N 0.698 122.006 121.223 0.143 0.000 2.434 225 L HA 0.393 4.734 4.340 0.001 0.000 0.260 225 L C -0.357 176.528 176.870 0.025 0.000 0.983 225 L CA -0.480 54.337 54.840 -0.039 0.000 0.820 225 L CB 2.037 43.906 42.059 -0.317 0.000 1.361 225 L HN 0.563 nan 8.230 nan 0.000 0.410 226 T N 1.485 116.021 114.554 -0.031 0.000 3.253 226 T HA 0.282 4.632 4.350 0.001 0.000 0.391 226 T C -0.162 174.488 174.700 -0.083 0.000 1.527 226 T CA -0.171 61.926 62.100 -0.005 0.000 1.268 226 T CB 0.793 69.707 68.868 0.076 0.000 1.126 226 T HN 0.313 nan 8.240 nan 0.000 0.620 227 V N 4.644 124.489 119.914 -0.116 0.000 2.498 227 V HA 0.516 4.637 4.120 0.001 0.000 0.279 227 V C 0.277 176.296 176.094 -0.126 0.000 1.048 227 V CA -0.881 61.347 62.300 -0.120 0.000 0.967 227 V CB 1.038 32.784 31.823 -0.128 0.000 0.988 227 V HN 0.762 nan 8.190 nan 0.000 0.473 228 M N 8.881 128.421 119.600 -0.100 0.000 2.557 228 M HA 0.388 4.869 4.480 0.001 0.000 0.328 228 M C -0.583 175.651 176.300 -0.111 0.000 1.423 228 M CA -0.189 55.051 55.300 -0.100 0.000 1.418 228 M CB -0.776 31.780 32.600 -0.073 0.000 1.381 228 M HN 0.458 nan 8.290 nan 0.000 0.467 229 I N 1.962 122.438 120.570 -0.155 0.000 2.638 229 I HA 0.130 4.301 4.170 0.001 0.000 0.286 229 I C 0.431 176.433 176.117 -0.192 0.000 1.088 229 I CA -0.070 61.129 61.300 -0.169 0.000 1.397 229 I CB 1.236 39.092 38.000 -0.239 0.000 1.414 229 I HN 0.588 nan 8.210 nan 0.000 0.566 230 S N 6.868 122.449 115.700 -0.200 0.000 2.488 230 S HA 0.461 4.932 4.470 0.001 0.000 0.310 230 S C -0.096 174.224 174.600 -0.466 0.000 1.093 230 S CA -0.630 57.438 58.200 -0.219 0.000 1.129 230 S CB -0.384 62.748 63.200 -0.114 0.000 0.989 230 S HN 0.368 nan 8.310 nan 0.000 0.479 231 I N 5.516 125.760 120.570 -0.543 0.000 2.227 231 I HA 0.244 4.415 4.170 0.001 0.000 0.297 231 I C -0.422 175.574 176.117 -0.202 0.000 1.173 231 I CA -0.385 60.411 61.300 -0.839 0.000 1.356 231 I CB -0.709 36.980 38.000 -0.518 0.000 1.485 231 I HN 0.698 nan 8.210 nan 0.000 0.604 232 F N 4.159 124.040 119.950 -0.114 0.000 3.040 232 F HA -0.251 4.276 4.527 0.001 0.000 0.298 232 F C 1.416 177.216 175.800 0.001 0.000 0.948 232 F CA 1.000 59.029 58.000 0.047 0.000 1.022 232 F CB -1.663 37.394 39.000 0.094 0.000 1.023 232 F HN 0.723 nan 8.300 nan 0.000 0.742 233 G N -0.385 108.452 108.800 0.060 0.000 2.254 233 G HA2 -0.344 3.617 3.960 0.001 0.000 0.225 233 G HA3 -0.344 3.617 3.960 0.001 0.000 0.225 233 G C 0.405 175.307 174.900 0.002 0.000 1.003 233 G CA -0.061 45.063 45.100 0.041 0.000 0.622 233 G HN 0.676 nan 8.290 nan 0.000 0.507 234 R N 1.269 121.761 120.500 -0.013 0.000 2.216 234 R HA 0.562 4.903 4.340 0.001 0.000 0.332 234 R C 0.423 176.673 176.300 -0.083 0.000 1.056 234 R CA -0.701 55.378 56.100 -0.036 0.000 0.901 234 R CB 0.079 30.368 30.300 -0.019 0.000 1.039 234 R HN 0.053 nan 8.270 nan 0.000 0.456 235 M N 4.483 124.044 119.600 -0.066 0.000 2.455 235 M HA 0.114 4.595 4.480 0.001 0.000 0.331 235 M C -0.641 175.610 176.300 -0.082 0.000 1.481 235 M CA 0.350 55.603 55.300 -0.079 0.000 1.362 235 M CB 0.162 32.729 32.600 -0.055 0.000 1.564 235 M HN 0.478 nan 8.290 nan 0.000 0.458 236 T N 5.366 119.851 114.554 -0.116 0.000 2.794 236 T HA 0.549 4.900 4.350 0.001 0.000 0.280 236 T C -2.405 172.208 174.700 -0.145 0.000 0.987 236 T CA -1.313 60.720 62.100 -0.113 0.000 0.993 236 T CB 1.629 70.431 68.868 -0.110 0.000 0.939 236 T HN 0.376 nan 8.240 nan 0.000 0.449 237 P HA 0.453 nan 4.420 nan 0.000 0.287 237 P C -0.878 176.322 177.300 -0.168 0.000 1.281 237 P CA -0.398 62.629 63.100 -0.122 0.000 0.781 237 P CB 1.412 33.069 31.700 -0.072 0.000 0.903 238 V N 2.787 122.559 119.914 -0.237 0.000 3.130 238 V HA 0.483 4.604 4.120 0.001 0.000 0.310 238 V C -1.032 174.943 176.094 -0.199 0.000 1.158 238 V CA -0.974 61.136 62.300 -0.316 0.000 1.029 238 V CB 2.638 33.988 31.823 -0.789 0.000 1.057 238 V HN 0.382 nan 8.190 nan 0.000 0.436 239 E N 2.461 122.579 120.200 -0.137 0.000 2.151 239 E HA 0.735 5.086 4.350 0.001 0.000 0.275 239 E C -1.254 175.324 176.600 -0.038 0.000 0.936 239 E CA -0.109 56.259 56.400 -0.052 0.000 0.777 239 E CB 1.421 31.108 29.700 -0.021 0.000 1.108 239 E HN 0.626 nan 8.360 nan 0.000 0.401 240 L N 1.958 123.161 121.223 -0.034 0.000 2.277 240 L HA 0.599 4.940 4.340 0.001 0.000 0.254 240 L C -0.597 176.272 176.870 -0.001 0.000 1.044 240 L CA -1.258 53.571 54.840 -0.018 0.000 0.842 240 L CB 1.898 43.921 42.059 -0.060 0.000 1.422 240 L HN 0.403 nan 8.230 nan 0.000 0.422 241 D N -0.838 119.575 120.400 0.022 0.000 2.268 241 D HA 0.288 4.929 4.640 0.001 0.000 0.249 241 D C 0.541 176.872 176.300 0.052 0.000 1.008 241 D CA -0.385 53.670 54.000 0.091 0.000 0.939 241 D CB 1.219 42.075 40.800 0.093 0.000 1.170 241 D HN 0.200 nan 8.370 nan 0.000 0.468 242 F N 0.494 120.330 119.950 -0.190 0.000 2.373 242 F HA -0.106 4.421 4.527 0.001 0.000 0.300 242 F C 1.822 177.607 175.800 -0.025 0.000 1.080 242 F CA 0.909 58.763 58.000 -0.242 0.000 1.417 242 F CB -0.191 38.789 39.000 -0.034 0.000 1.070 242 F HN 0.286 nan 8.300 nan 0.000 0.546 243 D N -0.935 119.571 120.400 0.176 0.000 2.333 243 D HA -0.045 4.596 4.640 0.001 0.000 0.208 243 D C 1.211 177.564 176.300 0.089 0.000 0.984 243 D CA 0.557 54.634 54.000 0.130 0.000 0.873 243 D CB -0.134 40.727 40.800 0.101 0.000 0.935 243 D HN 0.428 nan 8.370 nan 0.000 0.521 244 Q N 0.768 120.605 119.800 0.062 0.000 2.189 244 Q HA 0.251 4.591 4.340 0.001 0.000 0.221 244 Q C -0.377 175.648 176.000 0.041 0.000 0.848 244 Q CA -0.104 55.734 55.803 0.058 0.000 1.007 244 Q CB 1.996 30.774 28.738 0.068 0.000 1.116 244 Q HN -0.060 nan 8.270 nan 0.000 0.481 245 V N 1.075 121.011 119.914 0.037 0.000 2.851 245 V HA 0.369 4.490 4.120 0.001 0.000 0.307 245 V C -1.896 174.304 176.094 0.176 0.000 1.129 245 V CA -0.639 61.689 62.300 0.046 0.000 0.932 245 V CB 2.275 34.025 31.823 -0.122 0.000 1.024 245 V HN 0.395 nan 8.190 nan 0.000 0.426 246 E N 4.734 125.028 120.200 0.158 0.000 2.246 246 E HA 0.485 4.835 4.350 0.001 0.000 0.266 246 E C -0.943 175.719 176.600 0.104 0.000 0.880 246 E CA -0.884 55.602 56.400 0.143 0.000 0.762 246 E CB 2.056 31.804 29.700 0.081 0.000 1.180 246 E HN 0.638 nan 8.360 nan 0.000 0.416 247 K N 4.136 124.563 120.400 0.045 0.000 2.448 247 K HA 0.103 4.424 4.320 0.001 0.000 0.278 247 K C -0.381 176.209 176.600 -0.018 0.000 1.009 247 K CA -0.153 56.120 56.287 -0.023 0.000 0.995 247 K CB 0.459 32.858 32.500 -0.169 0.000 0.917 247 K HN 0.511 nan 8.250 nan 0.000 0.481 248 I N 0.000 120.563 120.570 -0.011 0.000 2.984 248 I HA 0.000 4.171 4.170 0.001 0.000 0.288 248 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 248 I CB 0.000 38.000 38.000 0.001 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494