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 1dr0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLPGDG IGPEVTEAAL KVLRALDEAE GLGLAYEVFP FGGAAIDAFG DATA SEQUENCE EPFPEPTRKG VEEAEAVLLG SVGGPKWDGL PRKIRPETGL LSLRKSQDLF DATA SEQUENCE ANLRPAKVFP GLERLSPLKE EIARGVDVLI VRELTGGIYF GEPRGMSEAE DATA SEQUENCE AWNTERYSKP EVERVARVAF ELARKRRKHV VSVDKANVLE VGEFWRKTVE DATA SEQUENCE EVGRGYPDVA LEHQYVDAMA MHLVRSPARF DVVVTGNIFG DILSDLASVL DATA SEQUENCE PGSLGLLPSA SLGRGTPVFE PVHGSAPDIA GKGIANPTAA ILSAAMMLEH DATA SEQUENCE AFGLVELARK VEDAVAKALL ETPPPDLGGS AGTEAFTATV TATVGI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.090 55.300 -0.349 0.000 0.988 1 M CB 0.000 32.229 32.600 -0.618 0.000 1.302 2 K N 2.507 123.010 120.400 0.171 0.000 2.284 2 K HA 0.559 4.879 4.320 -0.000 0.000 0.287 2 K C -1.217 175.562 176.600 0.298 0.000 1.081 2 K CA -0.235 56.174 56.287 0.204 0.000 0.910 2 K CB 0.989 33.598 32.500 0.181 0.000 1.088 2 K HN 0.444 nan 8.250 nan 0.000 0.478 3 V N 3.809 123.888 119.914 0.275 0.000 2.349 3 V HA 0.287 4.407 4.120 -0.000 0.000 0.284 3 V C -0.153 176.120 176.094 0.298 0.000 1.014 3 V CA -1.062 61.411 62.300 0.288 0.000 0.826 3 V CB 1.247 33.216 31.823 0.242 0.000 1.009 3 V HN 0.839 nan 8.190 nan 0.000 0.431 4 A N 5.428 128.407 122.820 0.264 0.000 2.395 4 A HA 0.581 4.901 4.320 -0.000 0.000 0.286 4 A C -0.119 177.626 177.584 0.268 0.000 1.193 4 A CA -0.142 52.098 52.037 0.337 0.000 0.852 4 A CB 0.169 19.263 19.000 0.157 0.000 1.118 4 A HN 0.669 nan 8.150 nan 0.000 0.524 5 V N 4.402 124.506 119.914 0.316 0.000 2.383 5 V HA 0.247 4.367 4.120 -0.000 0.000 0.275 5 V C -0.391 175.822 176.094 0.199 0.000 1.036 5 V CA -0.185 62.223 62.300 0.181 0.000 0.889 5 V CB 0.947 32.838 31.823 0.114 0.000 0.985 5 V HN 0.674 nan 8.190 nan 0.000 0.459 6 L N 8.706 129.991 121.223 0.103 0.000 2.435 6 L HA 0.407 4.747 4.340 -0.000 0.000 0.253 6 L C -1.570 175.357 176.870 0.095 0.000 1.087 6 L CA -1.505 53.392 54.840 0.096 0.000 0.950 6 L CB 1.098 43.091 42.059 -0.110 0.000 1.304 6 L HN 0.370 nan 8.230 nan 0.000 0.453 7 P HA -0.124 nan 4.420 nan 0.000 0.217 7 P C 1.037 178.399 177.300 0.105 0.000 1.151 7 P CA 1.480 64.638 63.100 0.097 0.000 0.849 7 P CB 0.286 32.044 31.700 0.097 0.000 0.787 8 G N -0.593 108.290 108.800 0.137 0.000 2.562 8 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.250 8 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.250 8 G C -0.834 174.083 174.900 0.029 0.000 1.269 8 G CA 0.060 45.220 45.100 0.101 0.000 0.919 8 G HN 0.212 nan 8.290 nan 0.000 0.574 9 D N 0.705 121.091 120.400 -0.024 0.000 2.449 9 D HA 0.576 5.216 4.640 -0.000 0.000 0.250 9 D C 1.277 177.616 176.300 0.065 0.000 1.050 9 D CA 0.889 54.876 54.000 -0.022 0.000 1.024 9 D CB 0.718 41.385 40.800 -0.221 0.000 1.218 9 D HN 1.827 nan 8.370 nan 0.000 0.566 10 G N 0.986 109.859 108.800 0.122 0.000 2.622 10 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.307 10 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.307 10 G C 0.817 175.776 174.900 0.098 0.000 1.226 10 G CA 0.629 45.803 45.100 0.124 0.000 0.997 10 G HN 0.639 nan 8.290 nan 0.000 0.551 11 I N 2.003 122.627 120.570 0.090 0.000 3.812 11 I HA 0.342 4.512 4.170 -0.000 0.000 0.320 11 I C 2.035 178.219 176.117 0.112 0.000 1.276 11 I CA 1.648 62.993 61.300 0.075 0.000 1.164 11 I CB -1.426 36.586 38.000 0.019 0.000 1.009 11 I HN 0.756 nan 8.210 nan 0.000 0.431 12 G N 2.914 111.791 108.800 0.129 0.000 2.480 12 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 12 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 12 G C -0.397 174.562 174.900 0.099 0.000 1.200 12 G CA 1.030 46.207 45.100 0.128 0.000 0.782 12 G HN 0.353 nan 8.290 nan 0.000 0.554 13 P HA -0.161 nan 4.420 nan 0.000 0.216 13 P C 1.759 179.101 177.300 0.069 0.000 1.157 13 P CA 1.964 65.110 63.100 0.077 0.000 0.880 13 P CB -0.174 31.573 31.700 0.079 0.000 0.791 14 E N -0.240 120.002 120.200 0.069 0.000 2.152 14 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 14 E C 1.747 178.386 176.600 0.065 0.000 0.983 14 E CA 1.410 57.847 56.400 0.061 0.000 0.818 14 E CB -0.972 28.760 29.700 0.053 0.000 0.758 14 E HN 0.201 nan 8.360 nan 0.000 0.467 15 V N -0.860 119.103 119.914 0.082 0.000 2.591 15 V HA -0.082 4.038 4.120 -0.000 0.000 0.249 15 V C 2.204 178.347 176.094 0.082 0.000 1.053 15 V CA 1.537 63.895 62.300 0.097 0.000 1.068 15 V CB -0.717 31.200 31.823 0.157 0.000 0.689 15 V HN 0.161 nan 8.190 nan 0.000 0.462 16 T N 1.063 115.659 114.554 0.069 0.000 2.746 16 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 16 T C 1.827 176.531 174.700 0.006 0.000 1.039 16 T CA 2.246 64.367 62.100 0.035 0.000 1.142 16 T CB -0.294 68.595 68.868 0.035 0.000 0.866 16 T HN 0.703 nan 8.240 nan 0.000 0.444 17 E N 1.743 121.956 120.200 0.022 0.000 2.106 17 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 17 E C 2.174 178.782 176.600 0.015 0.000 0.984 17 E CA 1.360 57.768 56.400 0.013 0.000 0.806 17 E CB -0.612 29.111 29.700 0.037 0.000 0.750 17 E HN 0.416 nan 8.360 nan 0.000 0.458 18 A N 0.876 123.718 122.820 0.037 0.000 1.933 18 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 18 A C 2.461 180.064 177.584 0.032 0.000 1.175 18 A CA 2.100 54.166 52.037 0.048 0.000 0.628 18 A CB -1.022 18.029 19.000 0.085 0.000 0.814 18 A HN 0.414 nan 8.150 nan 0.000 0.444 19 A N -0.445 122.389 122.820 0.025 0.000 1.930 19 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 19 A C 2.141 179.702 177.584 -0.039 0.000 1.175 19 A CA 1.297 53.337 52.037 0.006 0.000 0.627 19 A CB -0.500 18.506 19.000 0.009 0.000 0.815 19 A HN 0.464 nan 8.150 nan 0.000 0.443 20 L N -0.637 120.543 121.223 -0.072 0.000 2.083 20 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 20 L C 2.554 179.390 176.870 -0.056 0.000 1.083 20 L CA 1.735 56.497 54.840 -0.131 0.000 0.752 20 L CB -0.469 41.477 42.059 -0.189 0.000 0.899 20 L HN 0.425 nan 8.230 nan 0.000 0.433 21 K N -0.418 119.970 120.400 -0.020 0.000 2.009 21 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 21 K C 1.996 178.588 176.600 -0.013 0.000 1.049 21 K CA 1.295 57.581 56.287 -0.003 0.000 0.929 21 K CB -0.450 32.052 32.500 0.004 0.000 0.714 21 K HN 0.064 nan 8.250 nan 0.000 0.440 22 V N 1.735 121.638 119.914 -0.019 0.000 2.332 22 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 22 V C 2.222 178.298 176.094 -0.031 0.000 1.055 22 V CA 1.457 63.741 62.300 -0.027 0.000 1.038 22 V CB -0.384 31.425 31.823 -0.022 0.000 0.651 22 V HN 0.253 nan 8.190 nan 0.000 0.450 23 L N -0.566 120.634 121.223 -0.038 0.000 2.027 23 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 23 L C 2.520 179.373 176.870 -0.028 0.000 1.074 23 L CA 1.789 56.602 54.840 -0.045 0.000 0.745 23 L CB -1.499 40.519 42.059 -0.068 0.000 0.898 23 L HN 0.263 nan 8.230 nan 0.000 0.433 24 R N -0.448 120.046 120.500 -0.010 0.000 2.103 24 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 24 R C 2.294 178.594 176.300 -0.000 0.000 1.142 24 R CA 1.651 57.760 56.100 0.016 0.000 0.960 24 R CB -0.324 29.999 30.300 0.039 0.000 0.858 24 R HN 0.413 nan 8.270 nan 0.000 0.439 25 A N 0.102 122.916 122.820 -0.010 0.000 1.873 25 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 25 A C 1.896 179.467 177.584 -0.022 0.000 1.186 25 A CA 1.111 53.138 52.037 -0.016 0.000 0.616 25 A CB -0.431 18.555 19.000 -0.023 0.000 0.823 25 A HN 0.162 nan 8.150 nan 0.000 0.442 26 L N 0.244 121.450 121.223 -0.028 0.000 2.083 26 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 26 L C 2.074 178.922 176.870 -0.036 0.000 1.083 26 L CA 2.323 57.143 54.840 -0.034 0.000 0.752 26 L CB -0.839 41.196 42.059 -0.039 0.000 0.899 26 L HN 0.618 nan 8.230 nan 0.000 0.433 27 D N -1.109 119.270 120.400 -0.035 0.000 2.277 27 D HA -0.180 4.460 4.640 -0.000 0.000 0.208 27 D C 2.067 178.351 176.300 -0.027 0.000 0.962 27 D CA 0.740 54.717 54.000 -0.039 0.000 0.865 27 D CB 0.242 41.021 40.800 -0.034 0.000 0.939 27 D HN 0.462 nan 8.370 nan 0.000 0.510 28 E N -0.234 119.954 120.200 -0.019 0.000 2.030 28 E HA -0.035 4.315 4.350 -0.000 0.000 0.189 28 E C 1.705 178.294 176.600 -0.018 0.000 0.974 28 E CA 0.730 57.121 56.400 -0.015 0.000 0.807 28 E CB -0.211 29.483 29.700 -0.010 0.000 0.771 28 E HN 0.208 nan 8.360 nan 0.000 0.451 29 A N 0.127 122.935 122.820 -0.020 0.000 2.252 29 A HA -0.019 4.301 4.320 -0.000 0.000 0.207 29 A C 1.384 178.955 177.584 -0.022 0.000 1.194 29 A CA 0.896 52.921 52.037 -0.020 0.000 0.809 29 A CB -0.137 18.851 19.000 -0.021 0.000 0.814 29 A HN 0.320 nan 8.150 nan 0.000 0.482 30 E N -2.061 118.123 120.200 -0.026 0.000 2.665 30 E HA 0.307 4.657 4.350 -0.000 0.000 0.225 30 E C 0.681 177.263 176.600 -0.031 0.000 0.922 30 E CA 0.607 56.991 56.400 -0.028 0.000 1.242 30 E CB 0.635 30.315 29.700 -0.033 0.000 1.197 30 E HN 0.592 nan 8.360 nan 0.000 0.581 31 G N 2.065 110.846 108.800 -0.030 0.000 2.363 31 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.286 31 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.286 31 G C 0.373 175.247 174.900 -0.043 0.000 0.975 31 G CA 0.737 45.818 45.100 -0.032 0.000 1.309 31 G HN 0.311 nan 8.290 nan 0.000 0.491 32 L N -1.173 120.015 121.223 -0.058 0.000 2.700 32 L HA 0.647 4.987 4.340 -0.000 0.000 0.234 32 L C 1.701 178.510 176.870 -0.102 0.000 1.156 32 L CA 0.186 54.974 54.840 -0.086 0.000 0.946 32 L CB -0.216 41.776 42.059 -0.113 0.000 1.216 32 L HN 1.525 nan 8.230 nan 0.000 0.493 33 G N 0.984 109.742 108.800 -0.070 0.000 2.341 33 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.292 33 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.292 33 G C 0.012 174.867 174.900 -0.075 0.000 1.021 33 G CA 0.566 45.629 45.100 -0.062 0.000 0.905 33 G HN 0.541 nan 8.290 nan 0.000 0.508 34 L N 0.394 121.574 121.223 -0.073 0.000 2.559 34 L HA 0.544 4.884 4.340 -0.000 0.000 0.274 34 L C 0.514 177.393 176.870 0.015 0.000 1.205 34 L CA 0.704 55.512 54.840 -0.053 0.000 0.907 34 L CB 0.393 42.444 42.059 -0.014 0.000 1.153 34 L HN 0.971 nan 8.230 nan 0.000 0.490 35 A N 5.685 128.528 122.820 0.039 0.000 2.393 35 A HA 0.750 5.070 4.320 -0.000 0.000 0.306 35 A C -1.572 176.112 177.584 0.166 0.000 1.050 35 A CA -0.348 51.720 52.037 0.051 0.000 0.724 35 A CB 1.037 20.052 19.000 0.025 0.000 1.248 35 A HN 1.009 nan 8.150 nan 0.000 0.424 36 Y N -0.490 119.825 120.300 0.026 0.000 2.558 36 Y HA 0.750 5.300 4.550 -0.000 0.000 0.333 36 Y C -1.195 174.720 175.900 0.026 0.000 1.125 36 Y CA -0.817 57.314 58.100 0.053 0.000 1.039 36 Y CB 1.043 39.533 38.460 0.050 0.000 1.331 36 Y HN 0.728 nan 8.280 nan 0.000 0.456 37 E N 3.336 123.639 120.200 0.171 0.000 2.256 37 E HA 0.558 4.908 4.350 -0.000 0.000 0.268 37 E C -1.599 174.957 176.600 -0.074 0.000 0.877 37 E CA -1.246 55.103 56.400 -0.086 0.000 0.757 37 E CB 2.536 32.108 29.700 -0.214 0.000 1.183 37 E HN 0.946 nan 8.360 nan 0.000 0.418 38 V N 2.839 122.683 119.914 -0.116 0.000 2.546 38 V HA 0.582 4.702 4.120 -0.000 0.000 0.284 38 V C -1.134 174.769 176.094 -0.319 0.000 1.050 38 V CA -0.067 62.211 62.300 -0.036 0.000 0.981 38 V CB 0.239 32.117 31.823 0.091 0.000 0.990 38 V HN 0.523 nan 8.190 nan 0.000 0.474 39 F N 5.249 125.266 119.950 0.111 0.000 2.561 39 F HA 0.724 5.251 4.527 -0.000 0.000 0.321 39 F C -2.134 173.737 175.800 0.118 0.000 1.065 39 F CA -2.494 55.565 58.000 0.098 0.000 0.934 39 F CB 2.184 41.225 39.000 0.067 0.000 1.215 39 F HN 0.425 nan 8.300 nan 0.000 0.471 40 P HA 0.235 nan 4.420 nan 0.000 0.276 40 P C -1.135 176.317 177.300 0.253 0.000 1.230 40 P CA 0.144 63.379 63.100 0.225 0.000 0.776 40 P CB 1.055 32.897 31.700 0.237 0.000 0.888 41 F N 1.382 121.350 119.950 0.031 0.000 2.678 41 F HA 0.506 5.033 4.527 0.000 0.000 0.308 41 F C 0.348 176.100 175.800 -0.079 0.000 1.118 41 F CA 0.984 58.983 58.000 -0.002 0.000 0.959 41 F CB 1.653 40.669 39.000 0.027 0.000 1.305 41 F HN 0.789 nan 8.300 nan 0.000 0.443 42 G N 2.531 110.786 108.800 -0.909 0.000 2.525 42 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.248 42 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.248 42 G C 0.907 175.415 174.900 -0.654 0.000 1.238 42 G CA 0.047 44.698 45.100 -0.748 0.000 0.926 42 G HN 1.780 nan 8.290 nan 0.000 0.574 43 G N -0.105 108.088 108.800 -1.011 0.000 2.442 43 G HA2 0.206 4.166 3.960 -0.000 0.000 0.219 43 G HA3 0.206 4.166 3.960 -0.000 0.000 0.219 43 G C 2.203 176.846 174.900 -0.427 0.000 1.141 43 G CA 3.129 47.288 45.100 -1.568 0.000 0.763 43 G HN 2.010 nan 8.290 nan 0.000 0.554 44 A N 1.017 123.684 122.820 -0.254 0.000 1.940 44 A HA 0.188 4.508 4.320 -0.000 0.000 0.219 44 A C 2.761 180.404 177.584 0.098 0.000 1.176 44 A CA 2.393 54.444 52.037 0.023 0.000 0.631 44 A CB -0.622 18.404 19.000 0.043 0.000 0.814 44 A HN 0.799 nan 8.150 nan 0.000 0.446 45 A N -0.523 122.303 122.820 0.011 0.000 1.930 45 A HA 0.101 4.421 4.320 -0.000 0.000 0.215 45 A C 2.074 179.755 177.584 0.163 0.000 1.176 45 A CA 1.147 53.241 52.037 0.094 0.000 0.632 45 A CB -0.468 18.482 19.000 -0.084 0.000 0.819 45 A HN 0.453 nan 8.150 nan 0.000 0.445 46 I N 0.214 120.811 120.570 0.046 0.000 2.179 46 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 46 I C 1.583 177.827 176.117 0.211 0.000 1.088 46 I CA 1.519 62.891 61.300 0.121 0.000 1.357 46 I CB -0.302 37.769 38.000 0.117 0.000 1.051 46 I HN 0.216 nan 8.210 nan 0.000 0.409 47 D N 0.618 121.172 120.400 0.256 0.000 2.264 47 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 47 D C 1.735 178.134 176.300 0.165 0.000 0.966 47 D CA 1.254 55.395 54.000 0.235 0.000 0.864 47 D CB 0.053 41.025 40.800 0.286 0.000 0.933 47 D HN 0.382 nan 8.370 nan 0.000 0.499 48 A N -1.817 121.127 122.820 0.207 0.000 2.469 48 A HA 0.314 4.634 4.320 -0.000 0.000 0.245 48 A C 0.810 178.374 177.584 -0.033 0.000 1.221 48 A CA -0.197 51.900 52.037 0.099 0.000 0.946 48 A CB 0.342 19.422 19.000 0.134 0.000 1.049 48 A HN 0.118 nan 8.150 nan 0.000 0.529 49 F N -2.365 117.616 119.950 0.052 0.000 2.953 49 F HA 0.352 4.878 4.527 -0.000 0.000 0.382 49 F C 1.603 177.425 175.800 0.037 0.000 0.965 49 F CA 0.350 58.375 58.000 0.042 0.000 1.081 49 F CB 0.787 39.812 39.000 0.042 0.000 1.132 49 F HN 0.295 nan 8.300 nan 0.000 0.567 50 G N 1.417 110.353 108.800 0.227 0.000 2.141 50 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.231 50 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.231 50 G C -0.060 174.910 174.900 0.117 0.000 0.984 50 G CA 0.285 45.473 45.100 0.145 0.000 0.660 50 G HN 0.515 nan 8.290 nan 0.000 0.525 51 E N -1.574 118.693 120.200 0.111 0.000 2.407 51 E HA 0.588 4.938 4.350 -0.000 0.000 0.279 51 E C -2.692 173.892 176.600 -0.027 0.000 1.012 51 E CA -1.375 55.051 56.400 0.043 0.000 0.800 51 E CB 1.751 31.478 29.700 0.045 0.000 1.276 51 E HN -0.018 nan 8.360 nan 0.000 0.452 52 P HA 0.062 nan 4.420 nan 0.000 0.230 52 P C -0.084 177.095 177.300 -0.203 0.000 1.168 52 P CA 0.507 63.439 63.100 -0.281 0.000 0.793 52 P CB 0.170 31.640 31.700 -0.384 0.000 0.851 53 F N 2.795 122.638 119.950 -0.179 0.000 2.531 53 F HA 0.473 5.000 4.527 -0.000 0.000 0.333 53 F C -2.568 173.184 175.800 -0.079 0.000 1.292 53 F CA -3.976 54.011 58.000 -0.022 0.000 1.184 53 F CB 0.458 39.499 39.000 0.068 0.000 1.426 53 F HN -0.201 nan 8.300 nan 0.000 0.559 54 P HA 0.012 nan 4.420 nan 0.000 0.269 54 P C 0.995 178.044 177.300 -0.418 0.000 1.215 54 P CA 0.188 63.058 63.100 -0.384 0.000 0.780 54 P CB 1.088 32.246 31.700 -0.904 0.000 0.898 55 E N 1.933 121.969 120.200 -0.273 0.000 2.086 55 E HA -0.196 4.154 4.350 -0.000 0.000 0.200 55 E C -0.824 175.642 176.600 -0.223 0.000 1.012 55 E CA 2.306 58.566 56.400 -0.234 0.000 0.812 55 E CB -1.689 27.954 29.700 -0.094 0.000 0.743 55 E HN 0.396 nan 8.360 nan 0.000 0.453 56 P HA -0.107 nan 4.420 nan 0.000 0.216 56 P C 1.328 178.532 177.300 -0.161 0.000 1.153 56 P CA 1.743 64.831 63.100 -0.019 0.000 0.858 56 P CB -0.182 31.610 31.700 0.153 0.000 0.789 57 T N -1.174 113.232 114.554 -0.245 0.000 2.904 57 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 57 T C 1.879 176.303 174.700 -0.460 0.000 1.059 57 T CA 1.011 62.913 62.100 -0.330 0.000 1.137 57 T CB -0.372 68.479 68.868 -0.029 0.000 0.879 57 T HN 0.050 nan 8.240 nan 0.000 0.467 58 R N 1.087 121.209 120.500 -0.631 0.000 2.066 58 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 58 R C 2.493 178.584 176.300 -0.348 0.000 1.131 58 R CA 1.273 56.957 56.100 -0.693 0.000 0.955 58 R CB -0.106 29.727 30.300 -0.779 0.000 0.851 58 R HN 0.316 nan 8.270 nan 0.000 0.432 59 K N -0.322 119.893 120.400 -0.308 0.000 2.155 59 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 59 K C 1.940 178.379 176.600 -0.268 0.000 1.052 59 K CA 1.564 57.727 56.287 -0.207 0.000 0.948 59 K CB -0.199 32.223 32.500 -0.129 0.000 0.728 59 K HN 0.237 nan 8.250 nan 0.000 0.448 60 G N 0.930 109.405 108.800 -0.540 0.000 2.440 60 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 60 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 60 G C 1.461 176.077 174.900 -0.473 0.000 1.154 60 G CA 0.956 45.513 45.100 -0.906 0.000 0.767 60 G HN 0.197 nan 8.290 nan 0.000 0.552 61 V N 1.791 121.495 119.914 -0.349 0.000 2.379 61 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 61 V C 2.772 178.820 176.094 -0.077 0.000 1.044 61 V CA 2.211 64.423 62.300 -0.146 0.000 1.036 61 V CB -0.514 31.285 31.823 -0.040 0.000 0.664 61 V HN 0.718 nan 8.190 nan 0.000 0.453 62 E N 0.279 120.433 120.200 -0.078 0.000 2.204 62 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 62 E C 1.797 178.382 176.600 -0.024 0.000 0.989 62 E CA 1.346 57.722 56.400 -0.040 0.000 0.824 62 E CB -0.193 29.483 29.700 -0.040 0.000 0.756 62 E HN 0.560 nan 8.360 nan 0.000 0.477 63 E N 0.863 121.044 120.200 -0.033 0.000 2.385 63 E HA 0.144 4.494 4.350 -0.000 0.000 0.194 63 E C 0.309 176.934 176.600 0.042 0.000 1.013 63 E CA 0.458 56.861 56.400 0.006 0.000 0.866 63 E CB 0.389 30.096 29.700 0.012 0.000 0.832 63 E HN 0.358 nan 8.360 nan 0.000 0.500 64 A N 0.275 123.119 122.820 0.040 0.000 2.252 64 A HA 0.302 4.622 4.320 -0.000 0.000 0.305 64 A C 0.438 178.074 177.584 0.086 0.000 1.097 64 A CA -0.337 51.756 52.037 0.095 0.000 0.849 64 A CB 0.558 19.625 19.000 0.112 0.000 1.142 64 A HN 0.110 nan 8.150 nan 0.000 0.499 65 E N -0.795 119.489 120.200 0.140 0.000 2.460 65 E HA 0.417 4.767 4.350 -0.000 0.000 0.200 65 E C 0.092 176.662 176.600 -0.050 0.000 1.011 65 E CA 0.623 57.066 56.400 0.073 0.000 0.912 65 E CB 0.586 30.406 29.700 0.201 0.000 0.953 65 E HN 0.746 nan 8.360 nan 0.000 0.494 66 A N 0.250 123.105 122.820 0.060 0.000 2.608 66 A HA 0.551 4.871 4.320 -0.000 0.000 0.292 66 A C -1.510 176.161 177.584 0.146 0.000 1.066 66 A CA -0.630 51.454 52.037 0.079 0.000 0.676 66 A CB 1.521 20.510 19.000 -0.018 0.000 1.277 66 A HN -0.037 nan 8.150 nan 0.000 0.413 67 V N 1.157 121.169 119.914 0.163 0.000 2.531 67 V HA 0.585 4.705 4.120 -0.000 0.000 0.301 67 V C -0.993 175.193 176.094 0.154 0.000 1.034 67 V CA -0.423 61.935 62.300 0.097 0.000 0.865 67 V CB 1.454 33.254 31.823 -0.039 0.000 0.995 67 V HN 0.880 nan 8.190 nan 0.000 0.424 68 L N 6.215 127.503 121.223 0.109 0.000 2.277 68 L HA 0.680 5.020 4.340 -0.000 0.000 0.284 68 L C -0.863 176.023 176.870 0.026 0.000 1.028 68 L CA -0.102 54.795 54.840 0.096 0.000 0.835 68 L CB 1.151 43.242 42.059 0.054 0.000 1.215 68 L HN 0.651 nan 8.230 nan 0.000 0.425 69 L N 4.847 126.066 121.223 -0.007 0.000 2.317 69 L HA 0.892 5.232 4.340 -0.000 0.000 0.281 69 L C 0.575 177.433 176.870 -0.019 0.000 1.024 69 L CA 0.199 55.008 54.840 -0.053 0.000 0.810 69 L CB 1.637 43.610 42.059 -0.144 0.000 1.240 69 L HN 0.650 nan 8.230 nan 0.000 0.427 70 G N 1.906 110.713 108.800 0.012 0.000 2.714 70 G HA2 0.273 4.233 3.960 -0.000 0.000 0.197 70 G HA3 0.273 4.233 3.960 -0.000 0.000 0.197 70 G C -0.658 174.248 174.900 0.010 0.000 1.449 70 G CA -0.536 44.578 45.100 0.024 0.000 1.065 70 G HN 0.586 nan 8.290 nan 0.000 0.575 71 S N -1.259 114.470 115.700 0.048 0.000 2.565 71 S HA 0.478 4.948 4.470 -0.000 0.000 0.276 71 S C -0.240 174.382 174.600 0.035 0.000 1.326 71 S CA -0.345 57.884 58.200 0.048 0.000 1.045 71 S CB 1.165 64.447 63.200 0.136 0.000 0.918 71 S HN 0.358 nan 8.310 nan 0.000 0.505 72 V N 2.881 122.802 119.914 0.010 0.000 2.680 72 V HA 0.875 4.995 4.120 -0.000 0.000 0.309 72 V C 0.508 176.544 176.094 -0.096 0.000 1.052 72 V CA 0.308 62.578 62.300 -0.051 0.000 0.908 72 V CB 1.084 32.910 31.823 0.004 0.000 1.001 72 V HN 1.224 nan 8.190 nan 0.000 0.431 73 G N 2.667 111.330 108.800 -0.228 0.000 2.712 73 G HA2 0.482 4.442 3.960 -0.000 0.000 0.683 73 G HA3 0.482 4.442 3.960 -0.000 0.000 0.683 73 G C -0.102 174.840 174.900 0.071 0.000 1.320 73 G CA -0.141 44.877 45.100 -0.136 0.000 0.847 73 G HN 2.115 nan 8.290 nan 0.000 0.553 74 G N -1.727 107.279 108.800 0.344 0.000 2.325 74 G HA2 0.697 4.657 3.960 -0.000 0.000 0.297 74 G HA3 0.697 4.657 3.960 -0.000 0.000 0.297 74 G C -2.081 173.049 174.900 0.383 0.000 1.448 74 G CA 0.542 45.925 45.100 0.472 0.000 0.838 74 G HN 0.716 nan 8.290 nan 0.000 0.579 75 P HA -0.068 nan 4.420 nan 0.000 0.218 75 P C 1.622 178.857 177.300 -0.107 0.000 1.148 75 P CA 1.176 64.290 63.100 0.024 0.000 0.822 75 P CB 0.253 31.944 31.700 -0.016 0.000 0.784 76 K N -1.393 118.782 120.400 -0.375 0.000 2.360 76 K HA -0.121 4.199 4.320 -0.000 0.000 0.201 76 K C 0.757 176.854 176.600 -0.838 0.000 1.046 76 K CA 1.046 56.805 56.287 -0.880 0.000 0.945 76 K CB -0.112 31.366 32.500 -1.702 0.000 0.750 76 K HN 0.306 nan 8.250 nan 0.000 0.464 77 W N -0.331 120.962 121.300 -0.011 0.000 2.534 77 W HA 0.104 4.764 4.660 -0.000 0.000 0.339 77 W C 0.450 176.956 176.519 -0.022 0.000 0.961 77 W CA -0.557 56.778 57.345 -0.017 0.000 1.545 77 W CB 0.234 29.680 29.460 -0.024 0.000 1.104 77 W HN -0.022 nan 8.180 nan 0.000 0.538 78 D N 1.077 121.588 120.400 0.185 0.000 2.221 78 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 78 D C 2.231 178.563 176.300 0.054 0.000 0.982 78 D CA 1.322 55.382 54.000 0.101 0.000 0.857 78 D CB -0.440 40.400 40.800 0.067 0.000 0.934 78 D HN 0.124 nan 8.370 nan 0.000 0.475 79 G N -0.207 108.613 108.800 0.033 0.000 3.327 79 G HA2 0.174 4.134 3.960 -0.000 0.000 0.240 79 G HA3 0.174 4.134 3.960 -0.000 0.000 0.240 79 G C 0.397 175.309 174.900 0.020 0.000 1.222 79 G CA -0.217 44.890 45.100 0.011 0.000 0.871 79 G HN 0.017 nan 8.290 nan 0.000 0.525 80 L N -0.100 121.150 121.223 0.046 0.000 2.400 80 L HA 0.514 4.854 4.340 -0.000 0.000 0.264 80 L C -2.094 174.795 176.870 0.031 0.000 1.061 80 L CA -2.791 52.077 54.840 0.046 0.000 0.799 80 L CB 0.964 43.073 42.059 0.083 0.000 1.240 80 L HN -0.164 nan 8.230 nan 0.000 0.461 81 P HA 0.175 nan 4.420 nan 0.000 0.266 81 P C 0.493 177.801 177.300 0.013 0.000 1.195 81 P CA -0.094 63.015 63.100 0.015 0.000 0.768 81 P CB 0.479 32.189 31.700 0.016 0.000 0.838 82 R N 2.682 123.183 120.500 0.003 0.000 2.113 82 R HA -0.256 4.084 4.340 -0.000 0.000 0.244 82 R C 1.883 178.183 176.300 -0.001 0.000 1.142 82 R CA 2.259 58.357 56.100 -0.004 0.000 0.953 82 R CB -0.615 29.676 30.300 -0.014 0.000 0.860 82 R HN 0.508 nan 8.270 nan 0.000 0.438 83 K N 1.444 121.847 120.400 0.005 0.000 2.442 83 K HA -0.136 4.184 4.320 -0.000 0.000 0.199 83 K C 1.048 177.655 176.600 0.012 0.000 1.044 83 K CA 1.623 57.916 56.287 0.011 0.000 0.941 83 K CB 0.048 32.557 32.500 0.015 0.000 0.759 83 K HN 0.426 nan 8.250 nan 0.000 0.472 84 I N -3.368 117.209 120.570 0.011 0.000 4.390 84 I HA 0.317 4.487 4.170 -0.000 0.000 0.334 84 I C -0.450 175.664 176.117 -0.005 0.000 1.379 84 I CA -0.750 60.556 61.300 0.010 0.000 1.197 84 I CB 0.310 38.328 38.000 0.030 0.000 1.396 84 I HN -0.135 nan 8.210 nan 0.000 0.511 85 R N 2.089 122.585 120.500 -0.007 0.000 2.641 85 R HA 0.275 4.615 4.340 -0.000 0.000 0.269 85 R C -1.469 174.771 176.300 -0.099 0.000 1.074 85 R CA -1.384 54.709 56.100 -0.012 0.000 1.133 85 R CB 0.149 30.453 30.300 0.007 0.000 1.029 85 R HN -0.063 nan 8.270 nan 0.000 0.488 86 P HA -0.247 nan 4.420 nan 0.000 0.214 86 P C 0.515 177.685 177.300 -0.217 0.000 1.169 86 P CA 1.612 64.535 63.100 -0.294 0.000 0.908 86 P CB 0.112 31.621 31.700 -0.319 0.000 0.791 87 E N -1.299 118.828 120.200 -0.121 0.000 2.187 87 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 87 E C 1.842 178.399 176.600 -0.073 0.000 1.004 87 E CA 1.725 58.077 56.400 -0.080 0.000 0.813 87 E CB -1.436 28.230 29.700 -0.058 0.000 0.736 87 E HN 0.238 nan 8.360 nan 0.000 0.468 88 T N -0.015 114.493 114.554 -0.077 0.000 2.904 88 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 88 T C 1.866 176.526 174.700 -0.068 0.000 1.059 88 T CA 1.019 63.088 62.100 -0.051 0.000 1.137 88 T CB -0.377 68.472 68.868 -0.031 0.000 0.879 88 T HN 0.468 nan 8.240 nan 0.000 0.467 89 G N 1.375 110.088 108.800 -0.145 0.000 2.422 89 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.218 89 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.218 89 G C 1.463 176.316 174.900 -0.078 0.000 1.140 89 G CA 0.194 45.181 45.100 -0.188 0.000 0.775 89 G HN 0.341 nan 8.290 nan 0.000 0.545 90 L N 0.322 121.547 121.223 0.003 0.000 2.056 90 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 90 L C 2.751 179.575 176.870 -0.076 0.000 1.078 90 L CA 1.042 55.906 54.840 0.039 0.000 0.749 90 L CB -0.730 41.346 42.059 0.029 0.000 0.901 90 L HN 0.107 nan 8.230 nan 0.000 0.433 91 L N -0.793 120.401 121.223 -0.049 0.000 1.989 91 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 91 L C 2.711 179.543 176.870 -0.064 0.000 1.071 91 L CA 1.815 56.639 54.840 -0.027 0.000 0.749 91 L CB -1.055 41.017 42.059 0.021 0.000 0.890 91 L HN 0.275 nan 8.230 nan 0.000 0.431 92 S N -0.596 115.063 115.700 -0.068 0.000 2.382 92 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 92 S C 1.965 176.477 174.600 -0.146 0.000 1.027 92 S CA 0.816 59.002 58.200 -0.023 0.000 0.991 92 S CB -0.063 63.212 63.200 0.126 0.000 0.823 92 S HN 0.352 nan 8.310 nan 0.000 0.469 93 L N 0.754 121.664 121.223 -0.520 0.000 1.976 93 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 93 L C 2.591 179.304 176.870 -0.261 0.000 1.071 93 L CA 1.679 56.098 54.840 -0.702 0.000 0.746 93 L CB -0.487 41.071 42.059 -0.835 0.000 0.890 93 L HN 0.279 nan 8.230 nan 0.000 0.432 94 R N 0.036 120.410 120.500 -0.209 0.000 2.112 94 R HA -0.263 4.077 4.340 -0.000 0.000 0.242 94 R C 2.292 178.539 176.300 -0.088 0.000 1.137 94 R CA 2.405 58.424 56.100 -0.136 0.000 0.944 94 R CB -0.179 30.062 30.300 -0.098 0.000 0.857 94 R HN 0.242 nan 8.270 nan 0.000 0.435 95 K N -0.182 120.174 120.400 -0.074 0.000 2.147 95 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 95 K C 2.101 178.698 176.600 -0.004 0.000 1.049 95 K CA 1.588 57.848 56.287 -0.046 0.000 0.936 95 K CB -0.056 32.412 32.500 -0.052 0.000 0.722 95 K HN 0.254 nan 8.250 nan 0.000 0.446 96 S N 0.255 115.974 115.700 0.031 0.000 2.399 96 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 96 S C 1.449 176.070 174.600 0.036 0.000 1.022 96 S CA 0.883 59.132 58.200 0.081 0.000 0.983 96 S CB -0.072 63.266 63.200 0.230 0.000 0.803 96 S HN 0.143 nan 8.310 nan 0.000 0.480 97 Q N 0.926 120.725 119.800 -0.001 0.000 2.198 97 Q HA 0.252 4.591 4.340 -0.000 0.000 0.209 97 Q C -0.208 175.783 176.000 -0.015 0.000 0.848 97 Q CA 0.254 56.045 55.803 -0.020 0.000 0.974 97 Q CB -0.432 28.270 28.738 -0.061 0.000 1.115 97 Q HN 0.623 nan 8.270 nan 0.000 0.494 98 D N 0.652 121.054 120.400 0.005 0.000 2.720 98 D HA -0.205 4.435 4.640 -0.000 0.000 0.229 98 D C -1.032 175.310 176.300 0.070 0.000 1.198 98 D CA 0.380 54.409 54.000 0.049 0.000 0.639 98 D CB -1.033 39.817 40.800 0.084 0.000 1.003 98 D HN 0.283 nan 8.370 nan 0.000 0.411 99 L N 0.972 122.181 121.223 -0.024 0.000 2.315 99 L HA 0.209 4.549 4.340 -0.000 0.000 0.283 99 L C 1.477 178.324 176.870 -0.039 0.000 1.089 99 L CA -0.563 54.202 54.840 -0.126 0.000 0.833 99 L CB 0.224 42.176 42.059 -0.177 0.000 1.170 99 L HN 0.200 nan 8.230 nan 0.000 0.442 100 F N 0.918 120.839 119.950 -0.048 0.000 2.706 100 F HA 0.633 5.160 4.527 -0.000 0.000 0.313 100 F C 0.536 176.329 175.800 -0.011 0.000 1.096 100 F CA -0.758 57.233 58.000 -0.017 0.000 1.219 100 F CB 0.167 39.166 39.000 -0.001 0.000 1.051 100 F HN 0.252 nan 8.300 nan 0.000 0.568 101 A N 1.738 124.380 122.820 -0.296 0.000 2.335 101 A HA 0.401 4.721 4.320 -0.000 0.000 0.304 101 A C -1.150 176.328 177.584 -0.177 0.000 1.118 101 A CA -0.627 51.314 52.037 -0.159 0.000 0.757 101 A CB 0.428 19.274 19.000 -0.257 0.000 1.188 101 A HN 0.379 nan 8.150 nan 0.000 0.460 102 N N 3.093 121.739 118.700 -0.090 0.000 2.437 102 N HA 0.420 5.160 4.740 -0.000 0.000 0.259 102 N C -1.506 173.936 175.510 -0.112 0.000 0.983 102 N CA -0.433 52.550 53.050 -0.111 0.000 0.937 102 N CB 0.639 39.096 38.487 -0.051 0.000 1.122 102 N HN 0.466 nan 8.380 nan 0.000 0.499 103 L N 4.269 125.394 121.223 -0.164 0.000 2.264 103 L HA 0.402 4.742 4.340 -0.000 0.000 0.289 103 L C 0.355 177.163 176.870 -0.103 0.000 1.044 103 L CA -0.104 54.649 54.840 -0.144 0.000 0.807 103 L CB 0.968 42.895 42.059 -0.220 0.000 1.192 103 L HN 0.368 nan 8.230 nan 0.000 0.425 104 R N 4.444 124.905 120.500 -0.065 0.000 2.576 104 R HA 0.375 4.715 4.340 -0.000 0.000 0.283 104 R C -2.666 173.618 176.300 -0.025 0.000 1.493 104 R CA -1.536 54.540 56.100 -0.041 0.000 1.170 104 R CB 1.651 31.930 30.300 -0.035 0.000 1.189 104 R HN 0.296 nan 8.270 nan 0.000 0.542 105 P HA 0.351 nan 4.420 nan 0.000 0.281 105 P C -1.032 176.260 177.300 -0.014 0.000 1.249 105 P CA -0.602 62.496 63.100 -0.003 0.000 0.810 105 P CB 1.518 33.232 31.700 0.024 0.000 1.008 106 A N 1.860 124.662 122.820 -0.030 0.000 2.385 106 A HA 0.582 4.902 4.320 -0.000 0.000 0.290 106 A C -0.672 176.854 177.584 -0.097 0.000 1.094 106 A CA -0.555 51.450 52.037 -0.055 0.000 0.729 106 A CB 0.942 19.922 19.000 -0.034 0.000 1.194 106 A HN 0.482 nan 8.150 nan 0.000 0.442 107 K N 2.652 122.930 120.400 -0.204 0.000 2.443 107 K HA 0.560 4.880 4.320 -0.000 0.000 0.252 107 K C -1.538 174.768 176.600 -0.489 0.000 0.933 107 K CA -0.491 55.601 56.287 -0.325 0.000 0.792 107 K CB 2.142 34.404 32.500 -0.397 0.000 1.185 107 K HN 0.419 nan 8.250 nan 0.000 0.425 108 V N 5.756 125.490 119.914 -0.299 0.000 2.353 108 V HA 0.230 4.350 4.120 -0.000 0.000 0.264 108 V C -0.205 175.766 176.094 -0.205 0.000 1.049 108 V CA -0.481 61.689 62.300 -0.217 0.000 0.896 108 V CB -0.393 31.385 31.823 -0.076 0.000 1.025 108 V HN 0.541 nan 8.190 nan 0.000 0.475 109 F N 6.671 126.646 119.950 0.041 0.000 2.506 109 F HA 0.328 4.855 4.527 -0.000 0.000 0.351 109 F C -1.607 174.214 175.800 0.035 0.000 1.136 109 F CA -2.530 55.495 58.000 0.041 0.000 1.298 109 F CB -0.141 38.888 39.000 0.049 0.000 1.145 109 F HN 0.317 nan 8.300 nan 0.000 0.593 110 P HA 0.144 nan 4.420 nan 0.000 0.264 110 P C 0.711 178.085 177.300 0.123 0.000 1.193 110 P CA 1.062 64.241 63.100 0.133 0.000 0.763 110 P CB 0.441 32.206 31.700 0.108 0.000 0.810 111 G N 2.626 111.479 108.800 0.089 0.000 2.195 111 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 111 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 111 G C 0.426 175.376 174.900 0.083 0.000 0.984 111 G CA -0.121 45.025 45.100 0.076 0.000 0.633 111 G HN 0.519 nan 8.290 nan 0.000 0.525 112 L N 0.293 121.580 121.223 0.107 0.000 2.965 112 L HA 0.318 4.658 4.340 -0.000 0.000 0.254 112 L C 1.856 178.766 176.870 0.066 0.000 1.220 112 L CA 0.035 54.937 54.840 0.103 0.000 1.023 112 L CB 0.449 42.609 42.059 0.168 0.000 1.355 112 L HN 0.142 nan 8.230 nan 0.000 0.545 113 E N 0.787 121.018 120.200 0.051 0.000 2.150 113 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 113 E C 2.121 178.738 176.600 0.028 0.000 0.985 113 E CA 0.971 57.391 56.400 0.033 0.000 0.814 113 E CB 0.032 29.750 29.700 0.029 0.000 0.752 113 E HN 0.454 nan 8.360 nan 0.000 0.466 114 R N 0.415 120.934 120.500 0.032 0.000 2.117 114 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 114 R C 1.605 177.920 176.300 0.024 0.000 1.143 114 R CA 1.289 57.405 56.100 0.026 0.000 0.968 114 R CB -0.651 29.666 30.300 0.028 0.000 0.863 114 R HN 0.069 nan 8.270 nan 0.000 0.444 115 L N 1.472 122.713 121.223 0.029 0.000 2.187 115 L HA 0.026 4.366 4.340 -0.000 0.000 0.213 115 L C 1.065 177.946 176.870 0.017 0.000 1.100 115 L CA 1.153 56.008 54.840 0.025 0.000 0.765 115 L CB -0.899 41.181 42.059 0.035 0.000 0.904 115 L HN 0.213 nan 8.230 nan 0.000 0.437 116 S N -0.264 115.446 115.700 0.016 0.000 2.576 116 S HA 0.145 4.615 4.470 -0.000 0.000 0.276 116 S C -1.080 173.527 174.600 0.011 0.000 1.339 116 S CA -1.083 57.123 58.200 0.011 0.000 1.039 116 S CB 0.834 64.039 63.200 0.008 0.000 0.902 116 S HN 0.085 nan 8.310 nan 0.000 0.516 117 P HA 0.008 nan 4.420 nan 0.000 0.221 117 P C 0.170 177.477 177.300 0.012 0.000 1.150 117 P CA 0.660 63.766 63.100 0.010 0.000 0.800 117 P CB 0.016 31.721 31.700 0.010 0.000 0.787 118 L N 0.233 121.465 121.223 0.014 0.000 2.452 118 L HA 0.140 4.480 4.340 -0.000 0.000 0.267 118 L C 1.200 178.079 176.870 0.015 0.000 1.188 118 L CA -0.483 54.367 54.840 0.016 0.000 0.821 118 L CB 0.105 42.175 42.059 0.019 0.000 1.102 118 L HN -0.097 nan 8.230 nan 0.000 0.470 119 K N 1.022 121.431 120.400 0.015 0.000 2.380 119 K HA -0.083 4.237 4.320 -0.000 0.000 0.267 119 K C 0.783 177.392 176.600 0.015 0.000 0.990 119 K CA -0.018 56.278 56.287 0.014 0.000 0.946 119 K CB 0.675 33.183 32.500 0.013 0.000 0.937 119 K HN 0.466 nan 8.250 nan 0.000 0.491 120 E N 2.043 122.251 120.200 0.014 0.000 2.068 120 E HA -0.271 4.079 4.350 -0.000 0.000 0.207 120 E C 1.216 177.824 176.600 0.014 0.000 1.032 120 E CA 2.078 58.487 56.400 0.015 0.000 0.839 120 E CB 0.070 29.780 29.700 0.015 0.000 0.758 120 E HN 0.518 nan 8.360 nan 0.000 0.457 121 E N -0.442 119.765 120.200 0.012 0.000 2.209 121 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 121 E C 1.933 178.539 176.600 0.009 0.000 0.993 121 E CA 1.182 57.588 56.400 0.010 0.000 0.819 121 E CB -0.092 29.613 29.700 0.008 0.000 0.745 121 E HN 0.428 nan 8.360 nan 0.000 0.477 122 I N -0.340 120.238 120.570 0.013 0.000 2.703 122 I HA -0.038 4.132 4.170 -0.000 0.000 0.259 122 I C 2.134 178.261 176.117 0.017 0.000 1.151 122 I CA 0.527 61.837 61.300 0.015 0.000 1.470 122 I CB -0.009 38.004 38.000 0.021 0.000 1.112 122 I HN 0.084 nan 8.210 nan 0.000 0.437 123 A N 0.735 123.565 122.820 0.015 0.000 1.929 123 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 123 A C 1.598 179.186 177.584 0.008 0.000 1.176 123 A CA 0.311 52.355 52.037 0.012 0.000 0.628 123 A CB -0.392 18.614 19.000 0.011 0.000 0.816 123 A HN 0.295 nan 8.150 nan 0.000 0.444 124 R N -0.302 120.205 120.500 0.011 0.000 2.486 124 R HA 0.230 4.570 4.340 -0.000 0.000 0.303 124 R C 1.179 177.485 176.300 0.009 0.000 0.958 124 R CA 1.075 57.182 56.100 0.013 0.000 1.077 124 R CB -0.296 30.013 30.300 0.015 0.000 0.921 124 R HN 0.846 nan 8.270 nan 0.000 0.406 125 G N 2.430 111.236 108.800 0.010 0.000 2.217 125 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 125 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 125 G C 0.091 174.993 174.900 0.003 0.000 0.990 125 G CA 0.009 45.114 45.100 0.009 0.000 0.627 125 G HN 0.593 nan 8.290 nan 0.000 0.522 126 V N 1.655 121.567 119.914 -0.003 0.000 2.644 126 V HA 0.384 4.504 4.120 -0.000 0.000 0.305 126 V C 0.475 176.556 176.094 -0.021 0.000 1.053 126 V CA 1.492 63.793 62.300 0.001 0.000 1.186 126 V CB 1.455 33.277 31.823 -0.001 0.000 0.895 126 V HN 0.435 nan 8.190 nan 0.000 0.490 127 D N 3.967 124.372 120.400 0.009 0.000 3.118 127 D HA 0.117 4.757 4.640 -0.000 0.000 0.259 127 D C -0.978 175.345 176.300 0.038 0.000 1.292 127 D CA -0.162 53.840 54.000 0.003 0.000 0.784 127 D CB 1.342 42.153 40.800 0.018 0.000 1.413 127 D HN 0.336 nan 8.370 nan 0.000 0.583 128 V N 2.111 122.047 119.914 0.037 0.000 2.532 128 V HA 0.635 4.755 4.120 -0.000 0.000 0.295 128 V C -0.838 175.269 176.094 0.021 0.000 1.041 128 V CA -0.666 61.667 62.300 0.055 0.000 0.926 128 V CB 1.713 33.579 31.823 0.072 0.000 0.992 128 V HN 0.335 nan 8.190 nan 0.000 0.457 129 L N 7.989 129.222 121.223 0.017 0.000 2.318 129 L HA 0.581 4.921 4.340 -0.000 0.000 0.277 129 L C -0.527 176.325 176.870 -0.030 0.000 1.008 129 L CA -0.037 54.802 54.840 -0.001 0.000 0.846 129 L CB 1.055 43.123 42.059 0.015 0.000 1.220 129 L HN 0.556 nan 8.230 nan 0.000 0.423 130 I N 5.801 126.348 120.570 -0.039 0.000 2.371 130 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 130 I C -0.393 175.696 176.117 -0.048 0.000 1.028 130 I CA -0.675 60.594 61.300 -0.051 0.000 1.345 130 I CB 1.397 39.369 38.000 -0.048 0.000 1.407 130 I HN 0.255 nan 8.210 nan 0.000 0.501 131 V N 7.486 127.372 119.914 -0.047 0.000 2.334 131 V HA 0.383 4.503 4.120 -0.000 0.000 0.281 131 V C 0.238 176.339 176.094 0.011 0.000 1.016 131 V CA -0.672 61.606 62.300 -0.037 0.000 0.832 131 V CB 1.537 33.326 31.823 -0.058 0.000 0.999 131 V HN 0.737 nan 8.190 nan 0.000 0.439 132 R N 3.794 124.306 120.500 0.019 0.000 2.445 132 R HA 0.402 4.742 4.340 -0.000 0.000 0.308 132 R C -0.165 176.197 176.300 0.104 0.000 0.961 132 R CA -0.589 55.545 56.100 0.057 0.000 0.862 132 R CB 1.387 31.708 30.300 0.035 0.000 1.144 132 R HN 0.676 nan 8.270 nan 0.000 0.447 133 E N 4.672 124.973 120.200 0.168 0.000 2.384 133 E HA -0.022 4.328 4.350 -0.000 0.000 0.266 133 E C -0.012 176.722 176.600 0.225 0.000 1.012 133 E CA 0.266 56.811 56.400 0.241 0.000 0.901 133 E CB 0.969 30.858 29.700 0.316 0.000 0.967 133 E HN 0.726 nan 8.360 nan 0.000 0.435 134 L N 2.719 124.086 121.223 0.240 0.000 2.467 134 L HA -0.034 4.306 4.340 -0.000 0.000 0.213 134 L C 2.247 179.283 176.870 0.277 0.000 1.053 134 L CA 1.001 55.983 54.840 0.237 0.000 0.847 134 L CB -0.149 41.995 42.059 0.141 0.000 1.075 134 L HN 0.573 nan 8.230 nan 0.000 0.479 135 T N -2.619 112.063 114.554 0.213 0.000 3.085 135 T HA 0.147 4.497 4.350 -0.000 0.000 0.263 135 T C 0.878 175.632 174.700 0.090 0.000 1.127 135 T CA 0.717 62.852 62.100 0.058 0.000 1.103 135 T CB 0.153 69.058 68.868 0.062 0.000 0.921 135 T HN 0.314 nan 8.240 nan 0.000 0.510 136 G N -0.827 108.173 108.800 0.333 0.000 3.137 136 G HA2 0.617 4.577 3.960 -0.000 0.000 0.196 136 G HA3 0.617 4.577 3.960 -0.000 0.000 0.196 136 G C 0.289 175.245 174.900 0.092 0.000 1.135 136 G CA -0.239 45.030 45.100 0.281 0.000 0.803 136 G HN 1.079 nan 8.290 nan 0.000 0.619 137 G N -1.066 107.401 108.800 -0.555 0.000 2.632 137 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.224 137 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.224 137 G C 1.013 175.669 174.900 -0.407 0.000 1.341 137 G CA 0.211 44.839 45.100 -0.786 0.000 0.880 137 G HN 1.284 nan 8.290 nan 0.000 0.566 138 I N -0.578 119.745 120.570 -0.412 0.000 2.361 138 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 138 I C 2.535 178.550 176.117 -0.169 0.000 1.133 138 I CA 1.687 62.825 61.300 -0.270 0.000 1.413 138 I CB -0.211 37.617 38.000 -0.287 0.000 1.073 138 I HN 0.569 nan 8.210 nan 0.000 0.424 139 Y N 0.431 120.510 120.300 -0.367 0.000 2.241 139 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 139 Y C 1.799 177.182 175.900 -0.862 0.000 1.166 139 Y CA 1.460 59.182 58.100 -0.631 0.000 1.203 139 Y CB -0.773 37.215 38.460 -0.787 0.000 0.977 139 Y HN 0.242 nan 8.280 nan 0.000 0.529 140 F N -1.735 118.239 119.950 0.039 0.000 2.746 140 F HA 0.400 4.927 4.527 -0.000 0.000 0.320 140 F C 1.531 177.302 175.800 -0.049 0.000 1.097 140 F CA -0.512 57.482 58.000 -0.010 0.000 1.195 140 F CB -0.286 38.715 39.000 0.003 0.000 1.056 140 F HN -0.229 nan 8.300 nan 0.000 0.562 141 G N 1.231 110.046 108.800 0.025 0.000 2.441 141 G HA2 0.354 4.314 3.960 -0.000 0.000 0.243 141 G HA3 0.354 4.314 3.960 -0.000 0.000 0.243 141 G C -0.267 174.631 174.900 -0.004 0.000 1.281 141 G CA -0.085 45.005 45.100 -0.018 0.000 0.854 141 G HN 0.209 nan 8.290 nan 0.000 0.560 142 E N 1.650 121.861 120.200 0.017 0.000 2.277 142 E HA 0.316 4.666 4.350 -0.000 0.000 0.266 142 E C -2.369 174.266 176.600 0.060 0.000 0.901 142 E CA -1.671 54.755 56.400 0.042 0.000 0.782 142 E CB 2.311 32.039 29.700 0.047 0.000 1.228 142 E HN 0.283 nan 8.360 nan 0.000 0.424 143 P HA 0.163 nan 4.420 nan 0.000 0.272 143 P C -1.030 176.391 177.300 0.201 0.000 1.223 143 P CA -0.172 63.054 63.100 0.210 0.000 0.784 143 P CB 0.601 32.491 31.700 0.317 0.000 0.923 144 R N 0.203 120.720 120.500 0.028 0.000 2.799 144 R HA 0.922 5.262 4.340 -0.000 0.000 0.270 144 R C -0.419 175.440 176.300 -0.734 0.000 1.010 144 R CA -1.133 54.732 56.100 -0.392 0.000 0.916 144 R CB 1.568 31.720 30.300 -0.246 0.000 1.228 144 R HN 0.715 nan 8.270 nan 0.000 0.469 145 G N 0.408 108.437 108.800 -1.286 0.000 2.361 145 G HA2 0.368 4.328 3.960 -0.000 0.000 0.305 145 G HA3 0.368 4.328 3.960 -0.000 0.000 0.305 145 G C -1.515 172.328 174.900 -1.762 0.000 1.367 145 G CA -0.570 43.776 45.100 -1.257 0.000 0.951 145 G HN 0.861 nan 8.290 nan 0.000 0.615 146 M N -0.725 118.372 119.600 -0.838 0.000 2.365 146 M HA 0.782 5.262 4.480 -0.000 0.000 0.288 146 M C -0.285 176.061 176.300 0.076 0.000 1.152 146 M CA -0.473 54.641 55.300 -0.310 0.000 0.948 146 M CB 2.027 34.491 32.600 -0.227 0.000 1.729 146 M HN 1.637 nan 8.290 nan 0.000 0.487 147 S N 0.742 116.596 115.700 0.258 0.000 2.786 147 S HA 0.540 5.010 4.470 -0.000 0.000 0.307 147 S C 0.693 175.357 174.600 0.105 0.000 1.121 147 S CA 0.195 58.505 58.200 0.183 0.000 0.975 147 S CB 1.554 64.875 63.200 0.203 0.000 1.220 147 S HN 0.974 nan 8.310 nan 0.000 0.550 148 E N 0.736 120.978 120.200 0.071 0.000 2.106 148 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 148 E C 1.702 178.332 176.600 0.049 0.000 0.984 148 E CA 1.566 57.993 56.400 0.045 0.000 0.806 148 E CB -0.711 29.008 29.700 0.031 0.000 0.750 148 E HN 0.705 nan 8.360 nan 0.000 0.458 149 A N 0.351 123.207 122.820 0.060 0.000 2.021 149 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 149 A C 0.623 178.251 177.584 0.073 0.000 1.163 149 A CA 0.952 53.020 52.037 0.052 0.000 0.676 149 A CB -0.312 18.709 19.000 0.035 0.000 0.818 149 A HN 0.548 nan 8.150 nan 0.000 0.453 150 E N -3.033 117.244 120.200 0.128 0.000 2.429 150 E HA 0.679 5.029 4.350 -0.000 0.000 0.280 150 E C -0.997 175.794 176.600 0.319 0.000 1.068 150 E CA -0.695 55.810 56.400 0.175 0.000 0.837 150 E CB 0.968 30.755 29.700 0.145 0.000 1.357 150 E HN 0.442 nan 8.360 nan 0.000 0.455 151 A N 0.679 123.677 122.820 0.297 0.000 2.475 151 A HA 0.837 5.157 4.320 -0.000 0.000 0.301 151 A C -1.887 175.907 177.584 0.349 0.000 1.059 151 A CA -0.740 51.419 52.037 0.203 0.000 0.710 151 A CB 0.769 19.740 19.000 -0.049 0.000 1.288 151 A HN 0.748 nan 8.150 nan 0.000 0.408 152 W N 0.390 121.674 121.300 -0.027 0.000 3.107 152 W HA 0.789 5.449 4.660 -0.000 0.000 0.331 152 W C -1.140 175.356 176.519 -0.038 0.000 1.204 152 W CA -0.720 56.606 57.345 -0.032 0.000 1.184 152 W CB 1.235 30.677 29.460 -0.029 0.000 1.421 152 W HN 0.658 nan 8.180 nan 0.000 0.544 153 N N 0.384 119.105 118.700 0.035 0.000 2.308 153 N HA 0.526 5.266 4.740 -0.000 0.000 0.283 153 N C -1.627 173.884 175.510 0.003 0.000 1.105 153 N CA -0.837 52.175 53.050 -0.064 0.000 0.840 153 N CB 2.628 41.047 38.487 -0.112 0.000 1.633 153 N HN 0.410 nan 8.380 nan 0.000 0.476 154 T N 0.650 115.195 114.554 -0.016 0.000 2.770 154 T HA 0.227 4.577 4.350 -0.000 0.000 0.283 154 T C -0.444 174.193 174.700 -0.104 0.000 0.988 154 T CA -0.395 61.689 62.100 -0.028 0.000 0.957 154 T CB 1.251 70.123 68.868 0.007 0.000 0.930 154 T HN 0.405 nan 8.240 nan 0.000 0.443 155 E N 3.101 123.224 120.200 -0.130 0.000 1.996 155 E HA 0.284 4.634 4.350 -0.000 0.000 0.280 155 E C -0.205 176.272 176.600 -0.205 0.000 1.092 155 E CA -0.360 55.908 56.400 -0.219 0.000 0.862 155 E CB 0.412 29.988 29.700 -0.207 0.000 1.066 155 E HN 0.398 nan 8.360 nan 0.000 0.396 156 R N 3.839 124.170 120.500 -0.281 0.000 2.740 156 R HA 0.489 4.829 4.340 -0.000 0.000 0.282 156 R C -1.558 174.543 176.300 -0.332 0.000 0.969 156 R CA -0.808 55.159 56.100 -0.222 0.000 0.918 156 R CB 0.987 31.205 30.300 -0.135 0.000 1.175 156 R HN 0.477 nan 8.270 nan 0.000 0.464 157 Y N 0.216 120.470 120.300 -0.076 0.000 2.442 157 Y HA 0.198 4.748 4.550 0.000 0.000 0.330 157 Y C -0.363 175.479 175.900 -0.097 0.000 1.100 157 Y CA -0.839 57.268 58.100 0.012 0.000 1.034 157 Y CB 2.347 40.929 38.460 0.203 0.000 1.285 157 Y HN 0.660 nan 8.280 nan 0.000 0.440 158 S N 2.208 118.095 115.700 0.312 0.000 2.651 158 S HA 0.420 4.890 4.470 -0.000 0.000 0.291 158 S C 1.049 175.904 174.600 0.424 0.000 1.141 158 S CA -0.634 57.705 58.200 0.232 0.000 1.027 158 S CB 2.165 65.455 63.200 0.149 0.000 1.043 158 S HN 0.750 nan 8.310 nan 0.000 0.530 159 K N 1.898 122.595 120.400 0.494 0.000 2.001 159 K HA -0.025 4.295 4.320 -0.000 0.000 0.214 159 K C -1.084 175.559 176.600 0.071 0.000 1.050 159 K CA 2.083 58.543 56.287 0.289 0.000 0.934 159 K CB -1.469 31.132 32.500 0.169 0.000 0.718 159 K HN 0.495 nan 8.250 nan 0.000 0.443 160 P HA -0.206 nan 4.420 nan 0.000 0.216 160 P C 0.497 177.737 177.300 -0.100 0.000 1.157 160 P CA 1.807 64.883 63.100 -0.038 0.000 0.880 160 P CB -0.034 31.651 31.700 -0.026 0.000 0.791 161 E N -0.822 119.358 120.200 -0.033 0.000 2.058 161 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 161 E C 1.936 178.436 176.600 -0.167 0.000 0.997 161 E CA 1.313 57.674 56.400 -0.065 0.000 0.801 161 E CB -0.614 29.174 29.700 0.147 0.000 0.746 161 E HN 0.055 nan 8.360 nan 0.000 0.450 162 V N 1.166 120.970 119.914 -0.183 0.000 2.453 162 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 162 V C 2.036 177.872 176.094 -0.430 0.000 1.048 162 V CA 1.620 63.648 62.300 -0.453 0.000 1.049 162 V CB -0.428 31.118 31.823 -0.461 0.000 0.672 162 V HN 0.218 nan 8.190 nan 0.000 0.457 163 E N 0.668 120.704 120.200 -0.273 0.000 2.051 163 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 163 E C 2.413 178.906 176.600 -0.178 0.000 0.991 163 E CA 1.650 57.927 56.400 -0.206 0.000 0.799 163 E CB -0.131 29.487 29.700 -0.137 0.000 0.748 163 E HN 0.702 nan 8.360 nan 0.000 0.449 164 R N 0.525 120.877 120.500 -0.247 0.000 2.081 164 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 164 R C 2.371 178.630 176.300 -0.069 0.000 1.131 164 R CA 1.259 57.182 56.100 -0.296 0.000 0.960 164 R CB -1.041 28.738 30.300 -0.869 0.000 0.856 164 R HN 0.045 nan 8.270 nan 0.000 0.436 165 V N 1.211 121.069 119.914 -0.092 0.000 2.358 165 V HA -0.142 3.977 4.120 -0.000 0.000 0.246 165 V C 2.372 178.429 176.094 -0.061 0.000 1.047 165 V CA 1.924 64.291 62.300 0.112 0.000 1.035 165 V CB -0.488 31.410 31.823 0.124 0.000 0.658 165 V HN 0.508 nan 8.190 nan 0.000 0.452 166 A N 0.095 122.783 122.820 -0.221 0.000 1.865 166 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 166 A C 2.294 179.751 177.584 -0.210 0.000 1.191 166 A CA 2.236 54.087 52.037 -0.310 0.000 0.623 166 A CB -0.740 18.101 19.000 -0.266 0.000 0.826 166 A HN 0.584 nan 8.150 nan 0.000 0.444 167 R N -0.936 119.543 120.500 -0.036 0.000 2.094 167 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 167 R C 2.095 178.374 176.300 -0.035 0.000 1.137 167 R CA 1.756 57.870 56.100 0.022 0.000 0.943 167 R CB -0.830 29.542 30.300 0.121 0.000 0.850 167 R HN 0.365 nan 8.270 nan 0.000 0.433 168 V N 0.874 120.807 119.914 0.030 0.000 2.278 168 V HA -0.344 3.776 4.120 -0.000 0.000 0.251 168 V C 2.411 178.455 176.094 -0.083 0.000 1.062 168 V CA 2.150 64.461 62.300 0.018 0.000 1.038 168 V CB -0.786 31.069 31.823 0.053 0.000 0.646 168 V HN 0.541 nan 8.190 nan 0.000 0.447 169 A N -0.848 121.852 122.820 -0.199 0.000 1.908 169 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 169 A C 2.011 179.374 177.584 -0.369 0.000 1.181 169 A CA 2.048 53.895 52.037 -0.317 0.000 0.627 169 A CB -0.691 18.023 19.000 -0.476 0.000 0.818 169 A HN 0.482 nan 8.150 nan 0.000 0.445 170 F N 0.349 120.092 119.950 -0.345 0.000 2.113 170 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 170 F C 2.524 178.170 175.800 -0.257 0.000 1.103 170 F CA 1.373 59.084 58.000 -0.481 0.000 1.248 170 F CB -0.507 37.737 39.000 -1.259 0.000 0.999 170 F HN 0.174 nan 8.300 nan 0.000 0.475 171 E N 0.196 120.393 120.200 -0.005 0.000 2.033 171 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 171 E C 2.398 179.053 176.600 0.092 0.000 1.011 171 E CA 1.039 57.517 56.400 0.131 0.000 0.815 171 E CB -0.877 28.900 29.700 0.129 0.000 0.755 171 E HN 0.190 nan 8.360 nan 0.000 0.451 172 L N 0.610 121.863 121.223 0.049 0.000 2.127 172 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 172 L C 2.318 179.220 176.870 0.053 0.000 1.089 172 L CA 1.677 56.554 54.840 0.061 0.000 0.757 172 L CB -1.555 40.530 42.059 0.044 0.000 0.899 172 L HN 0.051 nan 8.230 nan 0.000 0.434 173 A N -1.021 121.820 122.820 0.034 0.000 1.929 173 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 173 A C 2.419 180.058 177.584 0.092 0.000 1.176 173 A CA 0.845 52.915 52.037 0.055 0.000 0.628 173 A CB -0.340 18.692 19.000 0.052 0.000 0.816 173 A HN 0.285 nan 8.150 nan 0.000 0.444 174 R N 0.088 120.658 120.500 0.116 0.000 2.094 174 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 174 R C 1.637 177.987 176.300 0.082 0.000 1.137 174 R CA 1.953 58.123 56.100 0.118 0.000 0.943 174 R CB -0.373 30.014 30.300 0.146 0.000 0.850 174 R HN 0.501 nan 8.270 nan 0.000 0.433 175 K N -0.087 120.355 120.400 0.070 0.000 2.525 175 K HA -0.018 4.302 4.320 -0.000 0.000 0.192 175 K C 1.431 178.058 176.600 0.046 0.000 1.029 175 K CA 0.565 56.880 56.287 0.047 0.000 1.029 175 K CB 0.237 32.753 32.500 0.026 0.000 0.814 175 K HN 0.123 nan 8.250 nan 0.000 0.503 176 R N -0.166 120.369 120.500 0.059 0.000 2.228 176 R HA 0.318 4.658 4.340 -0.000 0.000 0.117 176 R C 0.803 177.140 176.300 0.062 0.000 1.672 176 R CA -0.451 55.685 56.100 0.060 0.000 1.446 176 R CB 0.245 30.584 30.300 0.066 0.000 1.215 176 R HN -0.162 nan 8.270 nan 0.000 0.451 177 R N 1.069 121.612 120.500 0.072 0.000 2.586 177 R HA 0.189 4.529 4.340 -0.000 0.000 0.336 177 R C -0.653 175.704 176.300 0.096 0.000 1.060 177 R CA -0.045 56.099 56.100 0.074 0.000 1.079 177 R CB 0.725 31.067 30.300 0.070 0.000 1.317 177 R HN 0.233 nan 8.270 nan 0.000 0.568 178 K N 0.201 120.664 120.400 0.104 0.000 3.016 178 K HA -0.243 4.077 4.320 -0.000 0.000 0.262 178 K C -0.779 175.937 176.600 0.193 0.000 1.043 178 K CA 1.100 57.464 56.287 0.129 0.000 0.761 178 K CB -1.917 30.645 32.500 0.104 0.000 1.230 178 K HN 0.418 nan 8.250 nan 0.000 0.485 179 H N -1.293 117.811 119.070 0.056 0.000 2.667 179 H HA 0.626 5.182 4.556 -0.000 0.000 0.353 179 H C -1.258 174.090 175.328 0.034 0.000 1.072 179 H CA -0.732 55.346 56.048 0.051 0.000 1.214 179 H CB 1.617 31.400 29.762 0.035 0.000 1.600 179 H HN -0.065 nan 8.280 nan 0.000 0.527 180 V N 5.723 125.270 119.914 -0.612 0.000 2.656 180 V HA 0.390 4.510 4.120 -0.000 0.000 0.307 180 V C -0.773 174.921 176.094 -0.668 0.000 1.051 180 V CA -0.792 61.185 62.300 -0.538 0.000 0.893 180 V CB 2.072 33.620 31.823 -0.457 0.000 0.999 180 V HN 0.628 nan 8.190 nan 0.000 0.426 181 V N 3.836 123.498 119.914 -0.419 0.000 2.350 181 V HA 0.400 4.520 4.120 -0.000 0.000 0.285 181 V C 0.239 176.218 176.094 -0.190 0.000 1.014 181 V CA -0.288 61.865 62.300 -0.244 0.000 0.831 181 V CB 1.744 33.520 31.823 -0.078 0.000 1.000 181 V HN 0.854 nan 8.190 nan 0.000 0.433 182 S N 4.867 120.458 115.700 -0.181 0.000 2.475 182 S HA 0.615 5.085 4.470 -0.000 0.000 0.281 182 S C -0.468 174.205 174.600 0.122 0.000 1.198 182 S CA -0.435 57.769 58.200 0.008 0.000 1.063 182 S CB 0.961 64.181 63.200 0.033 0.000 0.972 182 S HN 0.480 nan 8.310 nan 0.000 0.486 183 V N 5.756 125.762 119.914 0.153 0.000 2.435 183 V HA 0.588 4.708 4.120 -0.000 0.000 0.290 183 V C -0.319 175.779 176.094 0.006 0.000 1.030 183 V CA -0.652 61.674 62.300 0.044 0.000 0.881 183 V CB 1.433 33.218 31.823 -0.063 0.000 0.983 183 V HN 1.033 nan 8.190 nan 0.000 0.445 184 D N 3.430 123.824 120.400 -0.009 0.000 3.057 184 D HA 0.460 5.100 4.640 -0.000 0.000 0.328 184 D C -0.422 175.863 176.300 -0.025 0.000 1.317 184 D CA -0.718 53.264 54.000 -0.029 0.000 0.973 184 D CB 1.018 41.915 40.800 0.162 0.000 1.424 184 D HN 0.139 nan 8.370 nan 0.000 0.569 185 K N -0.786 119.679 120.400 0.107 0.000 3.012 185 K HA 0.539 4.859 4.320 -0.000 0.000 0.207 185 K C 0.479 177.164 176.600 0.141 0.000 1.130 185 K CA -0.131 56.204 56.287 0.080 0.000 1.021 185 K CB 0.376 32.907 32.500 0.051 0.000 0.736 185 K HN 0.504 nan 8.250 nan 0.000 0.448 186 A N 1.072 124.060 122.820 0.281 0.000 2.131 186 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 186 A C 1.301 178.992 177.584 0.178 0.000 1.158 186 A CA 1.656 53.849 52.037 0.260 0.000 0.665 186 A CB -0.513 18.662 19.000 0.292 0.000 0.795 186 A HN 0.517 nan 8.150 nan 0.000 0.460 187 N N -0.678 118.039 118.700 0.029 0.000 2.362 187 N HA 0.110 4.850 4.740 -0.000 0.000 0.204 187 N C 0.418 175.850 175.510 -0.130 0.000 1.166 187 N CA 1.033 54.001 53.050 -0.137 0.000 0.831 187 N CB 0.472 38.643 38.487 -0.526 0.000 1.008 187 N HN 0.235 nan 8.380 nan 0.000 0.472 188 V N -1.240 118.638 119.914 -0.059 0.000 3.041 188 V HA 0.234 4.354 4.120 -0.000 0.000 0.243 188 V C -0.017 176.086 176.094 0.015 0.000 1.684 188 V CA -0.014 62.264 62.300 -0.036 0.000 1.063 188 V CB 0.473 32.259 31.823 -0.062 0.000 0.978 188 V HN 0.080 nan 8.190 nan 0.000 0.413 189 L N 0.352 121.605 121.223 0.049 0.000 2.346 189 L HA 0.546 4.886 4.340 -0.000 0.000 0.274 189 L C 1.092 178.027 176.870 0.107 0.000 1.007 189 L CA -0.495 54.389 54.840 0.075 0.000 0.818 189 L CB 2.080 44.195 42.059 0.092 0.000 1.284 189 L HN -0.004 nan 8.230 nan 0.000 0.424 190 E N 1.286 121.542 120.200 0.093 0.000 2.077 190 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 190 E C 1.850 178.560 176.600 0.184 0.000 0.989 190 E CA 0.993 57.464 56.400 0.118 0.000 0.800 190 E CB -0.029 29.716 29.700 0.076 0.000 0.746 190 E HN 0.497 nan 8.360 nan 0.000 0.452 191 V N 0.544 120.556 119.914 0.163 0.000 2.490 191 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 191 V C 2.198 178.517 176.094 0.376 0.000 1.061 191 V CA 1.919 64.369 62.300 0.249 0.000 1.064 191 V CB -0.986 30.944 31.823 0.177 0.000 0.670 191 V HN 0.452 nan 8.190 nan 0.000 0.461 192 G N -0.352 108.617 108.800 0.282 0.000 2.408 192 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 192 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 192 G C 1.444 176.538 174.900 0.325 0.000 1.150 192 G CA 0.697 45.975 45.100 0.297 0.000 0.776 192 G HN 0.592 nan 8.290 nan 0.000 0.542 193 E N -0.312 120.051 120.200 0.272 0.000 2.072 193 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 193 E C 2.097 178.849 176.600 0.253 0.000 0.982 193 E CA 0.599 57.132 56.400 0.221 0.000 0.803 193 E CB -0.250 29.553 29.700 0.172 0.000 0.755 193 E HN 0.489 nan 8.360 nan 0.000 0.453 194 F N 1.444 121.494 119.950 0.167 0.000 2.171 194 F HA -0.192 4.335 4.527 0.000 0.000 0.300 194 F C 2.104 178.020 175.800 0.192 0.000 1.090 194 F CA 1.297 59.392 58.000 0.157 0.000 1.293 194 F CB -0.056 39.043 39.000 0.165 0.000 1.013 194 F HN 0.127 nan 8.300 nan 0.000 0.486 195 W N 1.807 123.241 121.300 0.223 0.000 2.407 195 W HA -0.149 4.511 4.660 -0.000 0.000 0.305 195 W C 2.435 178.952 176.519 -0.004 0.000 1.196 195 W CA 1.626 59.019 57.345 0.081 0.000 1.311 195 W CB -0.715 28.846 29.460 0.169 0.000 1.135 195 W HN 0.046 nan 8.180 nan 0.000 0.514 196 R N 1.111 121.789 120.500 0.297 0.000 2.080 196 R HA -0.252 4.088 4.340 -0.000 0.000 0.236 196 R C 2.510 178.790 176.300 -0.034 0.000 1.137 196 R CA 2.573 58.755 56.100 0.136 0.000 0.943 196 R CB -0.610 29.728 30.300 0.063 0.000 0.846 196 R HN 0.074 nan 8.270 nan 0.000 0.431 197 K N -0.667 119.693 120.400 -0.068 0.000 2.103 197 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 197 K C 1.657 178.146 176.600 -0.186 0.000 1.048 197 K CA 2.069 58.286 56.287 -0.115 0.000 0.930 197 K CB -0.074 32.367 32.500 -0.098 0.000 0.716 197 K HN 0.112 nan 8.250 nan 0.000 0.444 198 T N 0.309 114.666 114.554 -0.328 0.000 2.812 198 T HA -0.053 4.297 4.350 -0.000 0.000 0.264 198 T C 1.776 176.314 174.700 -0.270 0.000 1.042 198 T CA 1.278 63.147 62.100 -0.384 0.000 1.140 198 T CB -0.034 68.461 68.868 -0.620 0.000 0.870 198 T HN 0.028 nan 8.240 nan 0.000 0.445 199 V N 1.266 121.004 119.914 -0.293 0.000 2.626 199 V HA -0.106 4.014 4.120 -0.000 0.000 0.252 199 V C 2.398 178.530 176.094 0.062 0.000 1.067 199 V CA 1.427 63.627 62.300 -0.167 0.000 1.081 199 V CB -0.539 31.119 31.823 -0.274 0.000 0.686 199 V HN 0.478 nan 8.190 nan 0.000 0.468 200 E N -0.117 120.120 120.200 0.062 0.000 2.015 200 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 200 E C 2.430 179.041 176.600 0.018 0.000 0.991 200 E CA 1.209 57.668 56.400 0.099 0.000 0.802 200 E CB -0.080 29.642 29.700 0.038 0.000 0.759 200 E HN 0.494 nan 8.360 nan 0.000 0.447 201 E N 0.153 120.334 120.200 -0.033 0.000 2.033 201 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 201 E C 2.241 178.817 176.600 -0.039 0.000 1.011 201 E CA 1.257 57.629 56.400 -0.046 0.000 0.815 201 E CB -0.234 29.423 29.700 -0.071 0.000 0.755 201 E HN 0.117 nan 8.360 nan 0.000 0.451 202 V N 0.761 120.660 119.914 -0.025 0.000 2.278 202 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 202 V C 2.451 178.518 176.094 -0.046 0.000 1.062 202 V CA 2.148 64.463 62.300 0.026 0.000 1.038 202 V CB -1.116 30.761 31.823 0.090 0.000 0.646 202 V HN 0.422 nan 8.190 nan 0.000 0.447 203 G N -0.671 108.036 108.800 -0.156 0.000 2.450 203 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 203 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 203 G C 1.665 176.384 174.900 -0.300 0.000 1.130 203 G CA 0.634 45.378 45.100 -0.592 0.000 0.760 203 G HN 0.458 nan 8.290 nan 0.000 0.557 204 R N 0.006 120.424 120.500 -0.138 0.000 2.170 204 R HA -0.078 4.262 4.340 -0.000 0.000 0.242 204 R C 2.561 178.781 176.300 -0.134 0.000 1.145 204 R CA 0.917 56.955 56.100 -0.103 0.000 0.984 204 R CB -0.307 29.952 30.300 -0.067 0.000 0.869 204 R HN 0.351 nan 8.270 nan 0.000 0.455 205 G N -1.159 107.550 108.800 -0.151 0.000 2.985 205 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.209 205 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.209 205 G C -0.051 174.511 174.900 -0.563 0.000 1.165 205 G CA 0.004 44.934 45.100 -0.284 0.000 0.776 205 G HN 0.250 nan 8.290 nan 0.000 0.541 206 Y N 0.141 120.241 120.300 -0.334 0.000 2.473 206 Y HA 0.269 4.819 4.550 -0.000 0.000 0.345 206 Y C -1.484 174.269 175.900 -0.245 0.000 0.932 206 Y CA -2.298 55.607 58.100 -0.326 0.000 1.124 206 Y CB 1.543 39.650 38.460 -0.589 0.000 1.162 206 Y HN 0.032 nan 8.280 nan 0.000 0.629 207 P HA -0.218 nan 4.420 nan 0.000 0.217 207 P C 0.988 178.283 177.300 -0.008 0.000 1.148 207 P CA 1.871 64.940 63.100 -0.051 0.000 0.828 207 P CB 0.332 31.997 31.700 -0.058 0.000 0.783 208 D N -0.148 120.255 120.400 0.005 0.000 2.310 208 D HA -0.060 4.580 4.640 -0.000 0.000 0.212 208 D C 0.535 176.881 176.300 0.076 0.000 0.965 208 D CA 0.498 54.519 54.000 0.036 0.000 0.879 208 D CB -0.660 40.162 40.800 0.037 0.000 0.921 208 D HN 0.078 nan 8.370 nan 0.000 0.510 209 V N 1.211 121.185 119.914 0.100 0.000 2.370 209 V HA 0.493 4.613 4.120 -0.000 0.000 0.279 209 V C 0.553 176.743 176.094 0.159 0.000 1.029 209 V CA -1.278 61.117 62.300 0.159 0.000 0.870 209 V CB 1.064 33.042 31.823 0.260 0.000 0.984 209 V HN 0.264 nan 8.190 nan 0.000 0.451 210 A N 5.740 128.683 122.820 0.205 0.000 2.476 210 A HA 0.472 4.792 4.320 -0.000 0.000 0.275 210 A C -0.457 177.298 177.584 0.285 0.000 1.133 210 A CA -0.001 52.183 52.037 0.245 0.000 0.797 210 A CB -0.229 18.932 19.000 0.267 0.000 1.081 210 A HN 0.800 nan 8.150 nan 0.000 0.510 211 L N 2.926 124.251 121.223 0.170 0.000 2.257 211 L HA 0.466 4.806 4.340 -0.000 0.000 0.290 211 L C 0.114 176.980 176.870 -0.007 0.000 1.044 211 L CA 0.062 54.939 54.840 0.062 0.000 0.810 211 L CB 0.971 43.089 42.059 0.097 0.000 1.193 211 L HN 0.781 nan 8.230 nan 0.000 0.425 212 E N 4.246 124.402 120.200 -0.074 0.000 2.207 212 E HA 0.385 4.735 4.350 -0.000 0.000 0.270 212 E C -1.271 175.189 176.600 -0.233 0.000 0.927 212 E CA -0.684 55.709 56.400 -0.012 0.000 0.799 212 E CB 0.947 30.773 29.700 0.210 0.000 1.172 212 E HN 0.661 nan 8.360 nan 0.000 0.404 213 H N 2.364 121.444 119.070 0.017 0.000 2.569 213 H HA 0.410 4.966 4.556 -0.000 0.000 0.357 213 H C -0.438 174.833 175.328 -0.096 0.000 1.153 213 H CA -0.871 55.158 56.048 -0.031 0.000 1.193 213 H CB 1.869 31.604 29.762 -0.045 0.000 1.602 213 H HN 0.461 nan 8.280 nan 0.000 0.523 214 Q N 1.439 121.230 119.800 -0.015 0.000 2.462 214 Q HA 0.224 4.564 4.340 -0.000 0.000 0.285 214 Q C -1.220 174.682 176.000 -0.164 0.000 1.035 214 Q CA -0.840 54.899 55.803 -0.107 0.000 0.799 214 Q CB 2.697 31.470 28.738 0.059 0.000 1.452 214 Q HN 0.502 nan 8.270 nan 0.000 0.404 215 Y N -0.051 120.273 120.300 0.040 0.000 2.301 215 Y HA 0.084 4.634 4.550 -0.000 0.000 0.325 215 Y C 1.439 177.245 175.900 -0.155 0.000 1.203 215 Y CA -0.318 57.743 58.100 -0.065 0.000 1.255 215 Y CB 0.641 39.068 38.460 -0.056 0.000 1.232 215 Y HN 0.500 nan 8.280 nan 0.000 0.501 216 V N 2.584 122.393 119.914 -0.174 0.000 2.332 216 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 216 V C 1.730 177.698 176.094 -0.209 0.000 1.055 216 V CA 2.728 64.817 62.300 -0.351 0.000 1.038 216 V CB -0.391 30.865 31.823 -0.945 0.000 0.651 216 V HN 1.019 nan 8.190 nan 0.000 0.450 217 D N 0.378 120.681 120.400 -0.161 0.000 2.178 217 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 217 D C 2.034 178.279 176.300 -0.091 0.000 0.980 217 D CA 1.542 55.477 54.000 -0.107 0.000 0.842 217 D CB -0.317 40.429 40.800 -0.090 0.000 0.948 217 D HN 0.559 nan 8.370 nan 0.000 0.472 218 A N 0.632 123.423 122.820 -0.049 0.000 1.929 218 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 218 A C 2.306 179.734 177.584 -0.259 0.000 1.176 218 A CA 0.979 52.927 52.037 -0.148 0.000 0.628 218 A CB -0.395 18.622 19.000 0.029 0.000 0.816 218 A HN 0.050 nan 8.150 nan 0.000 0.444 219 M N 0.004 119.583 119.600 -0.034 0.000 2.159 219 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 219 M C 2.380 178.652 176.300 -0.047 0.000 1.063 219 M CA 1.400 56.712 55.300 0.020 0.000 1.110 219 M CB -1.366 31.187 32.600 -0.078 0.000 1.374 219 M HN 0.475 nan 8.290 nan 0.000 0.411 220 A N -0.420 122.351 122.820 -0.081 0.000 1.902 220 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 220 A C 2.219 179.778 177.584 -0.042 0.000 1.181 220 A CA 1.767 53.769 52.037 -0.058 0.000 0.623 220 A CB -0.536 18.429 19.000 -0.058 0.000 0.818 220 A HN 0.506 nan 8.150 nan 0.000 0.443 221 M N -1.409 118.134 119.600 -0.095 0.000 2.086 221 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 221 M C 2.170 178.471 176.300 0.001 0.000 1.067 221 M CA 1.439 56.686 55.300 -0.088 0.000 1.116 221 M CB -0.641 31.852 32.600 -0.178 0.000 1.348 221 M HN 0.476 nan 8.290 nan 0.000 0.407 222 H N 0.462 119.592 119.070 0.100 0.000 2.390 222 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 222 H C 2.109 177.589 175.328 0.254 0.000 1.106 222 H CA 1.442 57.620 56.048 0.216 0.000 1.297 222 H CB -0.747 29.246 29.762 0.384 0.000 1.375 222 H HN 0.396 nan 8.280 nan 0.000 0.509 223 L N -0.038 121.329 121.223 0.239 0.000 2.275 223 L HA -0.105 4.235 4.340 -0.000 0.000 0.215 223 L C 2.271 179.215 176.870 0.123 0.000 1.119 223 L CA 0.493 55.426 54.840 0.154 0.000 0.790 223 L CB -0.005 42.071 42.059 0.027 0.000 0.919 223 L HN 0.091 nan 8.230 nan 0.000 0.443 224 V N -1.284 118.689 119.914 0.098 0.000 2.795 224 V HA -0.018 4.102 4.120 -0.000 0.000 0.243 224 V C 2.413 178.551 176.094 0.073 0.000 1.069 224 V CA 0.782 63.121 62.300 0.066 0.000 1.089 224 V CB -0.130 31.716 31.823 0.037 0.000 0.756 224 V HN 0.302 nan 8.190 nan 0.000 0.471 225 R N 0.882 121.438 120.500 0.094 0.000 2.075 225 R HA 0.032 4.372 4.340 -0.000 0.000 0.226 225 R C 1.018 177.371 176.300 0.089 0.000 1.114 225 R CA 1.522 57.673 56.100 0.086 0.000 0.972 225 R CB 0.075 30.430 30.300 0.092 0.000 0.869 225 R HN 0.557 nan 8.270 nan 0.000 0.437 226 S N -0.500 115.277 115.700 0.129 0.000 2.605 226 S HA 0.218 4.688 4.470 -0.000 0.000 0.142 226 S C -2.231 172.426 174.600 0.095 0.000 1.452 226 S CA -1.105 57.137 58.200 0.069 0.000 1.240 226 S CB 1.424 64.626 63.200 0.003 0.000 1.538 226 S HN -0.082 nan 8.310 nan 0.000 0.394 227 P HA 0.005 nan 4.420 nan 0.000 0.218 227 P C 1.613 179.012 177.300 0.166 0.000 1.149 227 P CA 1.437 64.705 63.100 0.281 0.000 0.817 227 P CB -0.124 31.683 31.700 0.178 0.000 0.785 228 A N 1.181 124.027 122.820 0.043 0.000 2.131 228 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 228 A C 2.310 179.855 177.584 -0.066 0.000 1.158 228 A CA 1.439 53.476 52.037 0.000 0.000 0.665 228 A CB -1.258 17.735 19.000 -0.013 0.000 0.795 228 A HN 0.321 nan 8.150 nan 0.000 0.460 229 R N -1.797 118.573 120.500 -0.215 0.000 2.297 229 R HA 0.155 4.495 4.340 -0.000 0.000 0.197 229 R C -0.602 175.479 176.300 -0.365 0.000 0.943 229 R CA -0.107 55.785 56.100 -0.347 0.000 1.038 229 R CB -0.203 29.796 30.300 -0.502 0.000 0.957 229 R HN 0.272 nan 8.270 nan 0.000 0.484 230 F N 0.560 120.524 119.950 0.024 0.000 2.379 230 F HA 0.254 4.782 4.527 0.000 0.000 0.332 230 F C 0.948 176.781 175.800 0.056 0.000 1.096 230 F CA -0.912 57.123 58.000 0.058 0.000 1.105 230 F CB 1.417 40.434 39.000 0.028 0.000 1.189 230 F HN -0.079 nan 8.300 nan 0.000 0.515 231 D N 0.276 120.849 120.400 0.287 0.000 3.013 231 D HA 0.211 4.851 4.640 -0.000 0.000 0.235 231 D C -0.737 175.620 176.300 0.095 0.000 1.540 231 D CA 0.600 54.697 54.000 0.161 0.000 1.303 231 D CB 0.309 41.205 40.800 0.160 0.000 0.980 231 D HN 0.104 nan 8.370 nan 0.000 0.250 232 V N 1.252 121.184 119.914 0.030 0.000 2.547 232 V HA 0.575 4.695 4.120 -0.000 0.000 0.299 232 V C -0.437 175.589 176.094 -0.112 0.000 1.040 232 V CA -0.688 61.581 62.300 -0.051 0.000 0.913 232 V CB 1.867 33.634 31.823 -0.094 0.000 0.992 232 V HN 0.143 nan 8.190 nan 0.000 0.449 233 V N 4.821 124.664 119.914 -0.119 0.000 2.577 233 V HA 0.565 4.685 4.120 -0.000 0.000 0.303 233 V C -0.509 175.517 176.094 -0.113 0.000 1.042 233 V CA -0.583 61.630 62.300 -0.145 0.000 0.872 233 V CB 1.940 33.662 31.823 -0.169 0.000 0.998 233 V HN 0.596 nan 8.190 nan 0.000 0.423 234 V N 4.328 124.185 119.914 -0.095 0.000 2.823 234 V HA 0.964 5.084 4.120 -0.000 0.000 0.312 234 V C -0.355 175.850 176.094 0.185 0.000 1.072 234 V CA 0.286 62.587 62.300 0.002 0.000 0.937 234 V CB 2.477 34.243 31.823 -0.094 0.000 1.013 234 V HN 1.105 nan 8.190 nan 0.000 0.430 235 T N 2.778 117.511 114.554 0.298 0.000 2.686 235 T HA 0.522 4.872 4.350 -0.000 0.000 0.308 235 T C -0.004 174.656 174.700 -0.067 0.000 1.667 235 T CA 0.157 62.375 62.100 0.196 0.000 0.987 235 T CB 0.887 69.761 68.868 0.010 0.000 1.652 235 T HN 1.341 nan 8.240 nan 0.000 0.496 236 G N 1.425 109.795 108.800 -0.718 0.000 2.683 236 G HA2 0.214 4.174 3.960 -0.000 0.000 0.260 236 G HA3 0.214 4.174 3.960 -0.000 0.000 0.260 236 G C 1.046 175.862 174.900 -0.140 0.000 1.238 236 G CA 0.013 44.853 45.100 -0.434 0.000 0.934 236 G HN 0.728 nan 8.290 nan 0.000 0.534 237 N N -0.624 118.039 118.700 -0.063 0.000 2.005 237 N HA -0.173 4.567 4.740 -0.000 0.000 0.199 237 N C 2.317 177.563 175.510 -0.440 0.000 1.054 237 N CA 1.708 54.638 53.050 -0.200 0.000 0.864 237 N CB -0.391 37.932 38.487 -0.272 0.000 1.063 237 N HN 0.499 nan 8.380 nan 0.000 0.428 238 I N -0.103 119.998 120.570 -0.780 0.000 2.179 238 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 238 I C 1.641 177.577 176.117 -0.301 0.000 1.088 238 I CA 1.191 62.064 61.300 -0.712 0.000 1.357 238 I CB -0.136 37.382 38.000 -0.804 0.000 1.051 238 I HN 0.002 nan 8.210 nan 0.000 0.409 239 F N 1.024 120.843 119.950 -0.219 0.000 2.234 239 F HA -0.030 4.497 4.527 0.000 0.000 0.299 239 F C 2.535 178.261 175.800 -0.124 0.000 1.087 239 F CA 0.991 58.897 58.000 -0.158 0.000 1.340 239 F CB -1.776 37.112 39.000 -0.185 0.000 1.031 239 F HN 0.105 nan 8.300 nan 0.000 0.500 240 G N -0.647 108.174 108.800 0.036 0.000 2.422 240 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 240 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 240 G C 1.622 176.534 174.900 0.020 0.000 1.146 240 G CA 0.929 46.039 45.100 0.016 0.000 0.769 240 G HN 0.252 nan 8.290 nan 0.000 0.547 241 D N 0.635 121.046 120.400 0.018 0.000 2.092 241 D HA -0.094 4.546 4.640 -0.000 0.000 0.193 241 D C 2.628 178.957 176.300 0.049 0.000 0.994 241 D CA 0.821 54.858 54.000 0.062 0.000 0.828 241 D CB -0.053 40.826 40.800 0.131 0.000 0.963 241 D HN 0.350 nan 8.370 nan 0.000 0.450 242 I N 0.686 121.288 120.570 0.053 0.000 2.179 242 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 242 I C 2.592 178.723 176.117 0.024 0.000 1.088 242 I CA 0.671 62.000 61.300 0.049 0.000 1.357 242 I CB -0.185 37.862 38.000 0.079 0.000 1.051 242 I HN 0.012 nan 8.210 nan 0.000 0.409 243 L N -0.233 121.000 121.223 0.017 0.000 2.093 243 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 243 L C 2.667 179.523 176.870 -0.023 0.000 1.085 243 L CA 1.066 55.894 54.840 -0.020 0.000 0.755 243 L CB -0.545 41.487 42.059 -0.045 0.000 0.904 243 L HN 0.203 nan 8.230 nan 0.000 0.435 244 S N -0.311 115.383 115.700 -0.010 0.000 2.356 244 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 244 S C 1.537 176.134 174.600 -0.006 0.000 1.032 244 S CA 1.359 59.552 58.200 -0.012 0.000 1.005 244 S CB -0.246 62.951 63.200 -0.005 0.000 0.867 244 S HN 0.420 nan 8.310 nan 0.000 0.449 245 D N 1.115 121.517 120.400 0.004 0.000 2.117 245 D HA -0.043 4.597 4.640 -0.000 0.000 0.197 245 D C 1.882 178.184 176.300 0.003 0.000 0.987 245 D CA 0.472 54.476 54.000 0.006 0.000 0.829 245 D CB -0.422 40.386 40.800 0.013 0.000 0.961 245 D HN 0.186 nan 8.370 nan 0.000 0.460 246 L N 0.950 122.173 121.223 -0.001 0.000 2.017 246 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 246 L C 2.042 178.909 176.870 -0.005 0.000 1.073 246 L CA 1.904 56.742 54.840 -0.003 0.000 0.745 246 L CB -0.973 41.081 42.059 -0.009 0.000 0.894 246 L HN -0.021 nan 8.230 nan 0.000 0.432 247 A N -1.053 121.760 122.820 -0.012 0.000 1.969 247 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 247 A C 2.481 180.059 177.584 -0.009 0.000 1.169 247 A CA 1.672 53.702 52.037 -0.012 0.000 0.635 247 A CB -1.060 17.926 19.000 -0.024 0.000 0.810 247 A HN 0.669 nan 8.150 nan 0.000 0.445 248 S N 0.367 116.063 115.700 -0.007 0.000 2.419 248 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 248 S C 1.722 176.322 174.600 -0.000 0.000 1.016 248 S CA 1.663 59.861 58.200 -0.004 0.000 0.974 248 S CB -1.065 62.136 63.200 0.002 0.000 0.786 248 S HN 0.964 nan 8.310 nan 0.000 0.492 249 V N -1.233 118.682 119.914 0.001 0.000 3.041 249 V HA 0.127 4.247 4.120 -0.000 0.000 0.260 249 V C 2.232 178.327 176.094 0.001 0.000 1.105 249 V CA 0.504 62.806 62.300 0.004 0.000 1.125 249 V CB -1.138 30.688 31.823 0.006 0.000 0.730 249 V HN 0.305 nan 8.190 nan 0.000 0.479 250 L N 1.032 122.254 121.223 -0.002 0.000 1.990 250 L HA -0.052 4.288 4.340 -0.000 0.000 0.213 250 L C 0.234 177.095 176.870 -0.014 0.000 1.072 250 L CA 2.570 57.408 54.840 -0.004 0.000 0.755 250 L CB -2.249 39.808 42.059 -0.004 0.000 0.889 250 L HN 0.356 nan 8.230 nan 0.000 0.432 251 P HA -0.025 nan 4.420 nan 0.000 0.225 251 P C 0.874 178.168 177.300 -0.009 0.000 1.148 251 P CA 1.646 64.722 63.100 -0.041 0.000 0.779 251 P CB -0.029 31.631 31.700 -0.066 0.000 0.780 252 G N -1.803 106.996 108.800 -0.001 0.000 2.132 252 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.234 252 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.234 252 G C 0.071 174.977 174.900 0.010 0.000 0.989 252 G CA 0.031 45.135 45.100 0.007 0.000 0.676 252 G HN 0.642 nan 8.290 nan 0.000 0.522 253 S N -1.525 114.181 115.700 0.011 0.000 2.546 253 S HA 0.347 4.817 4.470 -0.000 0.000 0.303 253 S C 0.471 175.084 174.600 0.022 0.000 1.067 253 S CA 0.251 58.458 58.200 0.012 0.000 0.944 253 S CB 0.580 63.785 63.200 0.009 0.000 1.155 253 S HN 1.288 nan 8.310 nan 0.000 0.449 254 L N 5.509 126.747 121.223 0.025 0.000 2.265 254 L HA 0.263 4.603 4.340 -0.000 0.000 0.215 254 L C 2.116 179.034 176.870 0.080 0.000 1.117 254 L CA 2.571 57.440 54.840 0.049 0.000 0.782 254 L CB -0.512 41.581 42.059 0.055 0.000 0.914 254 L HN 0.870 nan 8.230 nan 0.000 0.441 255 G N -1.038 107.791 108.800 0.048 0.000 2.708 255 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.210 255 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.210 255 G C 1.212 176.165 174.900 0.087 0.000 1.141 255 G CA 0.650 45.782 45.100 0.053 0.000 0.788 255 G HN 0.485 nan 8.290 nan 0.000 0.531 256 L N -0.507 120.770 121.223 0.091 0.000 2.638 256 L HA 0.362 4.702 4.340 -0.000 0.000 0.232 256 L C 0.454 177.398 176.870 0.124 0.000 1.099 256 L CA -0.148 54.768 54.840 0.126 0.000 0.883 256 L CB 0.195 42.341 42.059 0.144 0.000 1.136 256 L HN 0.009 nan 8.230 nan 0.000 0.492 257 L N 3.515 124.793 121.223 0.091 0.000 2.363 257 L HA 0.272 4.612 4.340 -0.000 0.000 0.286 257 L C -2.077 174.822 176.870 0.050 0.000 1.106 257 L CA -1.622 53.254 54.840 0.061 0.000 0.859 257 L CB -0.254 41.826 42.059 0.034 0.000 1.223 257 L HN -0.145 nan 8.230 nan 0.000 0.446 258 P HA 0.301 nan 4.420 nan 0.000 0.277 258 P C -0.575 176.735 177.300 0.017 0.000 1.271 258 P CA -0.391 62.740 63.100 0.052 0.000 0.795 258 P CB 1.737 33.494 31.700 0.096 0.000 1.101 259 S N -1.741 113.962 115.700 0.005 0.000 2.578 259 S HA 0.754 5.224 4.470 -0.000 0.000 0.272 259 S C -1.836 172.703 174.600 -0.101 0.000 1.145 259 S CA -0.543 57.627 58.200 -0.051 0.000 0.835 259 S CB 0.915 64.071 63.200 -0.073 0.000 1.104 259 S HN 0.744 nan 8.310 nan 0.000 0.458 260 A N 1.059 123.750 122.820 -0.215 0.000 2.606 260 A HA 0.879 5.199 4.320 -0.000 0.000 0.293 260 A C -0.922 176.391 177.584 -0.451 0.000 1.082 260 A CA -0.748 51.009 52.037 -0.467 0.000 0.685 260 A CB 1.723 20.392 19.000 -0.552 0.000 1.284 260 A HN 1.290 nan 8.150 nan 0.000 0.408 261 S N 0.870 116.228 115.700 -0.569 0.000 2.756 261 S HA 0.582 5.052 4.470 -0.000 0.000 0.303 261 S C -1.070 173.252 174.600 -0.463 0.000 1.135 261 S CA -0.414 57.535 58.200 -0.418 0.000 1.066 261 S CB 0.639 63.651 63.200 -0.313 0.000 1.008 261 S HN 0.492 nan 8.310 nan 0.000 0.482 262 L N 2.570 123.529 121.223 -0.440 0.000 2.334 262 L HA 0.971 5.311 4.340 -0.000 0.000 0.275 262 L C 0.907 177.410 176.870 -0.612 0.000 1.036 262 L CA 0.199 54.776 54.840 -0.439 0.000 0.807 262 L CB 1.076 42.918 42.059 -0.362 0.000 1.231 262 L HN 0.849 nan 8.230 nan 0.000 0.438 263 G N 1.244 109.744 108.800 -0.501 0.000 2.604 263 G HA2 0.214 4.174 3.960 -0.000 0.000 0.242 263 G HA3 0.214 4.174 3.960 -0.000 0.000 0.242 263 G C 0.019 174.839 174.900 -0.134 0.000 1.208 263 G CA -0.195 44.578 45.100 -0.546 0.000 0.912 263 G HN 0.485 nan 8.290 nan 0.000 0.502 264 R N 0.070 120.607 120.500 0.062 0.000 2.275 264 R HA 0.294 4.634 4.340 -0.000 0.000 0.199 264 R C 0.981 177.294 176.300 0.022 0.000 0.989 264 R CA 1.383 57.536 56.100 0.089 0.000 1.016 264 R CB -0.335 30.044 30.300 0.131 0.000 0.918 264 R HN 0.600 nan 8.270 nan 0.000 0.473 265 G N -0.542 108.249 108.800 -0.016 0.000 3.217 265 G HA2 0.226 4.186 3.960 -0.000 0.000 0.213 265 G HA3 0.226 4.186 3.960 -0.000 0.000 0.213 265 G C -1.082 173.786 174.900 -0.054 0.000 1.294 265 G CA -0.563 44.523 45.100 -0.025 0.000 0.987 265 G HN 0.095 nan 8.290 nan 0.000 0.584 266 T N 3.268 117.793 114.554 -0.048 0.000 2.871 266 T HA 0.298 4.648 4.350 -0.000 0.000 0.296 266 T C -2.094 172.544 174.700 -0.103 0.000 0.998 266 T CA -0.183 61.882 62.100 -0.057 0.000 1.162 266 T CB 1.020 69.866 68.868 -0.037 0.000 0.947 266 T HN 0.282 nan 8.240 nan 0.000 0.536 267 P HA 0.297 nan 4.420 nan 0.000 0.275 267 P C -0.910 176.224 177.300 -0.277 0.000 1.228 267 P CA -0.399 62.568 63.100 -0.222 0.000 0.786 267 P CB 0.713 32.352 31.700 -0.102 0.000 0.927 268 V N 3.415 122.994 119.914 -0.558 0.000 2.540 268 V HA 0.426 4.546 4.120 -0.000 0.000 0.302 268 V C -0.369 175.241 176.094 -0.807 0.000 1.035 268 V CA -0.314 61.707 62.300 -0.465 0.000 0.873 268 V CB 0.993 32.614 31.823 -0.337 0.000 0.992 268 V HN 0.346 nan 8.190 nan 0.000 0.428 269 F N 3.152 123.036 119.950 -0.111 0.000 2.507 269 F HA 0.750 5.277 4.527 0.000 0.000 0.325 269 F C 0.107 175.855 175.800 -0.086 0.000 1.116 269 F CA -0.433 57.514 58.000 -0.089 0.000 0.930 269 F CB 1.893 40.862 39.000 -0.052 0.000 1.146 269 F HN 0.643 nan 8.300 nan 0.000 0.447 270 E N 3.995 124.201 120.200 0.010 0.000 2.388 270 E HA 0.484 4.834 4.350 -0.000 0.000 0.280 270 E C -3.364 173.193 176.600 -0.072 0.000 1.019 270 E CA -2.331 54.047 56.400 -0.037 0.000 0.806 270 E CB 2.841 32.489 29.700 -0.087 0.000 1.246 270 E HN 0.147 nan 8.360 nan 0.000 0.443 271 P HA 0.046 nan 4.420 nan 0.000 0.272 271 P C 0.509 177.655 177.300 -0.256 0.000 1.240 271 P CA -0.416 62.551 63.100 -0.221 0.000 0.791 271 P CB 0.868 32.307 31.700 -0.436 0.000 0.978 272 V N -0.371 119.438 119.914 -0.176 0.000 2.878 272 V HA -0.074 4.046 4.120 -0.000 0.000 0.250 272 V C 1.107 177.155 176.094 -0.076 0.000 1.075 272 V CA 1.096 63.338 62.300 -0.097 0.000 1.096 272 V CB -1.767 30.041 31.823 -0.026 0.000 0.724 272 V HN 0.714 nan 8.190 nan 0.000 0.467 273 H N 0.246 119.323 119.070 0.012 0.000 2.871 273 H HA 0.435 4.991 4.556 -0.000 0.000 0.377 273 H C 0.619 175.955 175.328 0.013 0.000 1.307 273 H CA 0.169 56.224 56.048 0.011 0.000 1.449 273 H CB -0.119 29.650 29.762 0.012 0.000 1.452 273 H HN 0.141 nan 8.280 nan 0.000 0.619 274 G N -0.615 108.344 108.800 0.266 0.000 2.543 274 G HA2 0.243 4.203 3.960 -0.000 0.000 0.290 274 G HA3 0.243 4.203 3.960 -0.000 0.000 0.290 274 G C 0.465 175.509 174.900 0.240 0.000 1.310 274 G CA -0.390 44.819 45.100 0.181 0.000 1.025 274 G HN 0.641 nan 8.290 nan 0.000 0.502 275 S N -0.094 115.694 115.700 0.147 0.000 2.481 275 S HA 0.193 4.663 4.470 -0.000 0.000 0.231 275 S C 1.700 176.361 174.600 0.101 0.000 0.996 275 S CA 0.895 59.175 58.200 0.135 0.000 0.942 275 S CB -0.272 62.997 63.200 0.115 0.000 0.768 275 S HN 1.778 nan 8.310 nan 0.000 0.520 276 A N 1.683 124.548 122.820 0.076 0.000 2.364 276 A HA -0.147 4.173 4.320 -0.000 0.000 0.288 276 A C -0.961 176.654 177.584 0.051 0.000 1.433 276 A CA 0.561 52.622 52.037 0.039 0.000 0.757 276 A CB -1.682 17.312 19.000 -0.011 0.000 1.098 276 A HN 0.363 nan 8.150 nan 0.000 0.380 277 P HA -0.151 nan 4.420 nan 0.000 0.216 277 P C 0.880 178.210 177.300 0.050 0.000 1.150 277 P CA 1.661 64.810 63.100 0.082 0.000 0.843 277 P CB 0.059 31.821 31.700 0.102 0.000 0.787 278 D N -0.824 119.595 120.400 0.032 0.000 2.218 278 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 278 D C 1.413 177.722 176.300 0.015 0.000 0.976 278 D CA 1.022 55.033 54.000 0.018 0.000 0.853 278 D CB -0.403 40.403 40.800 0.011 0.000 0.939 278 D HN 0.365 nan 8.370 nan 0.000 0.481 279 I N -3.176 117.402 120.570 0.012 0.000 4.009 279 I HA 0.410 4.580 4.170 -0.000 0.000 0.331 279 I C 0.412 176.536 176.117 0.013 0.000 1.462 279 I CA -0.795 60.509 61.300 0.006 0.000 1.117 279 I CB 0.026 38.020 38.000 -0.009 0.000 1.091 279 I HN -0.243 nan 8.210 nan 0.000 0.410 280 A N 1.405 124.242 122.820 0.028 0.000 2.511 280 A HA 0.491 4.811 4.320 -0.000 0.000 0.242 280 A C 1.697 179.304 177.584 0.038 0.000 1.069 280 A CA 0.555 52.616 52.037 0.041 0.000 0.763 280 A CB -0.742 18.297 19.000 0.065 0.000 1.001 280 A HN 1.391 nan 8.150 nan 0.000 0.498 281 G N 1.741 110.564 108.800 0.038 0.000 2.212 281 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.266 281 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.266 281 G C 0.832 175.749 174.900 0.027 0.000 0.978 281 G CA 0.720 45.842 45.100 0.036 0.000 0.632 281 G HN 0.715 nan 8.290 nan 0.000 0.537 282 K N 0.789 121.201 120.400 0.021 0.000 2.444 282 K HA 0.279 4.599 4.320 -0.000 0.000 0.193 282 K C 1.807 178.416 176.600 0.014 0.000 1.024 282 K CA 0.693 56.990 56.287 0.015 0.000 1.077 282 K CB -0.202 32.303 32.500 0.010 0.000 0.833 282 K HN 1.402 nan 8.250 nan 0.000 0.517 283 G N 2.643 111.453 108.800 0.018 0.000 2.283 283 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 283 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 283 G C 0.756 175.664 174.900 0.012 0.000 1.029 283 G CA 0.821 45.933 45.100 0.020 0.000 0.840 283 G HN 0.488 nan 8.290 nan 0.000 0.505 284 I N -2.383 118.186 120.570 -0.001 0.000 3.339 284 I HA 0.508 4.678 4.170 -0.000 0.000 0.285 284 I C 1.672 177.765 176.117 -0.041 0.000 1.201 284 I CA 0.236 61.527 61.300 -0.016 0.000 1.434 284 I CB -0.534 37.455 38.000 -0.018 0.000 1.152 284 I HN 0.348 nan 8.210 nan 0.000 0.443 285 A N 2.826 125.618 122.820 -0.047 0.000 2.587 285 A HA -0.113 4.207 4.320 -0.000 0.000 0.235 285 A C 0.262 177.790 177.584 -0.094 0.000 1.044 285 A CA 0.333 52.317 52.037 -0.088 0.000 0.754 285 A CB -0.584 18.366 19.000 -0.084 0.000 0.968 285 A HN 0.654 nan 8.150 nan 0.000 0.509 286 N N 3.373 121.983 118.700 -0.150 0.000 2.405 286 N HA 0.223 4.963 4.740 -0.000 0.000 0.260 286 N C -1.487 173.967 175.510 -0.093 0.000 1.152 286 N CA -1.637 51.295 53.050 -0.197 0.000 0.948 286 N CB 0.899 39.245 38.487 -0.234 0.000 1.111 286 N HN 0.403 nan 8.380 nan 0.000 0.485 287 P HA -0.026 nan 4.420 nan 0.000 0.236 287 P C 0.969 178.362 177.300 0.154 0.000 1.177 287 P CA 0.574 63.742 63.100 0.112 0.000 0.773 287 P CB 0.272 32.081 31.700 0.180 0.000 0.878 288 T N 1.006 115.628 114.554 0.113 0.000 2.620 288 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 288 T C 1.991 176.794 174.700 0.171 0.000 1.044 288 T CA 2.432 64.641 62.100 0.181 0.000 1.161 288 T CB -0.882 68.044 68.868 0.096 0.000 0.862 288 T HN 0.153 nan 8.240 nan 0.000 0.438 289 A N 1.124 124.043 122.820 0.165 0.000 1.908 289 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 289 A C 2.615 180.273 177.584 0.123 0.000 1.181 289 A CA 2.063 54.196 52.037 0.159 0.000 0.627 289 A CB -1.044 18.089 19.000 0.222 0.000 0.818 289 A HN 0.562 nan 8.150 nan 0.000 0.445 290 A N -0.457 122.448 122.820 0.142 0.000 1.929 290 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 290 A C 2.088 179.727 177.584 0.090 0.000 1.176 290 A CA 1.324 53.422 52.037 0.101 0.000 0.628 290 A CB -0.496 18.572 19.000 0.114 0.000 0.816 290 A HN 0.484 nan 8.150 nan 0.000 0.444 291 I N -0.226 120.410 120.570 0.109 0.000 2.202 291 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 291 I C 2.266 178.434 176.117 0.084 0.000 1.091 291 I CA 0.932 62.285 61.300 0.088 0.000 1.368 291 I CB -0.279 37.786 38.000 0.109 0.000 1.058 291 I HN 0.252 nan 8.210 nan 0.000 0.410 292 L N 0.011 121.303 121.223 0.115 0.000 2.127 292 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 292 L C 2.577 179.515 176.870 0.114 0.000 1.089 292 L CA 1.223 56.138 54.840 0.125 0.000 0.757 292 L CB -0.620 41.540 42.059 0.168 0.000 0.899 292 L HN 0.258 nan 8.230 nan 0.000 0.434 293 S N -0.026 115.739 115.700 0.108 0.000 2.402 293 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 293 S C 2.146 176.801 174.600 0.091 0.000 1.021 293 S CA 1.051 59.331 58.200 0.133 0.000 0.974 293 S CB -0.094 63.175 63.200 0.114 0.000 0.800 293 S HN 0.506 nan 8.310 nan 0.000 0.484 294 A N 1.398 124.241 122.820 0.040 0.000 1.968 294 A HA 0.325 4.645 4.320 -0.000 0.000 0.217 294 A C 2.293 179.847 177.584 -0.050 0.000 1.169 294 A CA 1.293 53.316 52.037 -0.024 0.000 0.638 294 A CB -0.825 18.168 19.000 -0.012 0.000 0.812 294 A HN 0.480 nan 8.150 nan 0.000 0.446 295 A N -0.163 122.659 122.820 0.004 0.000 1.898 295 A HA -0.091 4.228 4.320 -0.000 0.000 0.216 295 A C 2.218 179.810 177.584 0.013 0.000 1.181 295 A CA 1.676 53.720 52.037 0.013 0.000 0.620 295 A CB -0.558 18.471 19.000 0.049 0.000 0.819 295 A HN 0.508 nan 8.150 nan 0.000 0.442 296 M N -1.241 118.397 119.600 0.064 0.000 2.149 296 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 296 M C 2.441 178.669 176.300 -0.120 0.000 1.064 296 M CA 1.953 57.366 55.300 0.188 0.000 1.102 296 M CB -0.429 32.372 32.600 0.334 0.000 1.369 296 M HN 0.632 nan 8.290 nan 0.000 0.408 297 M N 0.784 119.969 119.600 -0.692 0.000 2.086 297 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 297 M C 2.007 178.046 176.300 -0.434 0.000 1.067 297 M CA 1.734 56.202 55.300 -1.387 0.000 1.116 297 M CB -0.104 31.913 32.600 -0.972 0.000 1.348 297 M HN 0.241 nan 8.290 nan 0.000 0.407 298 L N 0.226 121.382 121.223 -0.112 0.000 1.990 298 L HA -0.276 4.064 4.340 -0.000 0.000 0.213 298 L C 2.504 179.403 176.870 0.048 0.000 1.072 298 L CA 2.208 57.098 54.840 0.084 0.000 0.755 298 L CB -0.967 41.102 42.059 0.016 0.000 0.889 298 L HN 0.469 nan 8.230 nan 0.000 0.432 299 E N -0.260 119.916 120.200 -0.040 0.000 2.000 299 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 299 E C 2.112 178.601 176.600 -0.185 0.000 1.011 299 E CA 1.971 58.297 56.400 -0.124 0.000 0.836 299 E CB -0.158 29.429 29.700 -0.190 0.000 0.778 299 E HN 0.504 nan 8.360 nan 0.000 0.462 300 H N -0.516 118.543 119.070 -0.019 0.000 2.389 300 H HA 0.081 4.637 4.556 0.000 0.000 0.299 300 H C 1.753 177.059 175.328 -0.037 0.000 1.081 300 H CA 1.483 57.553 56.048 0.037 0.000 1.345 300 H CB -0.088 29.802 29.762 0.214 0.000 1.393 300 H HN 0.349 nan 8.280 nan 0.000 0.520 301 A N -0.379 122.368 122.820 -0.122 0.000 2.030 301 A HA 0.080 4.400 4.320 -0.000 0.000 0.215 301 A C 0.807 177.950 177.584 -0.736 0.000 1.164 301 A CA 0.716 52.467 52.037 -0.476 0.000 0.697 301 A CB 0.039 18.540 19.000 -0.832 0.000 0.827 301 A HN 0.332 nan 8.150 nan 0.000 0.457 302 F N -1.662 118.269 119.950 -0.033 0.000 2.781 302 F HA 0.396 4.923 4.527 -0.000 0.000 0.322 302 F C 1.629 177.409 175.800 -0.033 0.000 1.108 302 F CA -0.056 57.926 58.000 -0.029 0.000 1.179 302 F CB 0.276 39.249 39.000 -0.045 0.000 1.072 302 F HN 0.263 nan 8.300 nan 0.000 0.545 303 G N 1.222 110.066 108.800 0.073 0.000 2.175 303 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.265 303 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.265 303 G C 0.490 175.401 174.900 0.018 0.000 0.979 303 G CA 0.333 45.447 45.100 0.024 0.000 0.663 303 G HN 0.358 nan 8.290 nan 0.000 0.533 304 L N 1.752 122.998 121.223 0.039 0.000 2.727 304 L HA 0.167 4.507 4.340 -0.000 0.000 0.237 304 L C 2.296 179.161 176.870 -0.009 0.000 1.370 304 L CA -0.489 54.361 54.840 0.015 0.000 1.248 304 L CB -0.287 41.783 42.059 0.019 0.000 1.556 304 L HN 0.092 nan 8.230 nan 0.000 0.420 305 V N -0.908 118.990 119.914 -0.027 0.000 2.233 305 V HA -0.321 3.799 4.120 -0.000 0.000 0.252 305 V C 2.427 178.512 176.094 -0.015 0.000 1.063 305 V CA 1.801 64.079 62.300 -0.036 0.000 1.032 305 V CB -0.397 31.405 31.823 -0.035 0.000 0.645 305 V HN 0.599 nan 8.190 nan 0.000 0.446 306 E N -0.242 119.953 120.200 -0.009 0.000 2.077 306 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 306 E C 2.176 178.773 176.600 -0.006 0.000 0.989 306 E CA 1.055 57.453 56.400 -0.004 0.000 0.800 306 E CB -0.461 29.237 29.700 -0.004 0.000 0.746 306 E HN 0.561 nan 8.360 nan 0.000 0.452 307 L N 0.271 121.489 121.223 -0.009 0.000 1.994 307 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 307 L C 2.295 179.160 176.870 -0.010 0.000 1.071 307 L CA 1.539 56.371 54.840 -0.013 0.000 0.745 307 L CB -0.465 41.583 42.059 -0.017 0.000 0.892 307 L HN 0.089 nan 8.230 nan 0.000 0.431 308 A N -0.216 122.600 122.820 -0.006 0.000 1.917 308 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 308 A C 2.090 179.683 177.584 0.015 0.000 1.182 308 A CA 1.751 53.790 52.037 0.003 0.000 0.633 308 A CB -0.487 18.516 19.000 0.004 0.000 0.819 308 A HN 0.349 nan 8.150 nan 0.000 0.448 309 R N -0.319 120.190 120.500 0.015 0.000 2.237 309 R HA 0.025 4.365 4.340 -0.000 0.000 0.219 309 R C 1.666 177.971 176.300 0.009 0.000 1.080 309 R CA 1.033 57.148 56.100 0.025 0.000 0.995 309 R CB -0.260 30.056 30.300 0.026 0.000 0.875 309 R HN 0.378 nan 8.270 nan 0.000 0.462 310 K N -0.414 119.983 120.400 -0.004 0.000 2.116 310 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 310 K C 1.930 178.513 176.600 -0.027 0.000 1.052 310 K CA 0.715 56.992 56.287 -0.017 0.000 0.952 310 K CB -0.590 31.898 32.500 -0.019 0.000 0.729 310 K HN -0.017 nan 8.250 nan 0.000 0.446 311 V N 1.488 121.390 119.914 -0.020 0.000 2.261 311 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 311 V C 2.425 178.501 176.094 -0.031 0.000 1.047 311 V CA 1.993 64.278 62.300 -0.026 0.000 1.015 311 V CB -0.436 31.380 31.823 -0.011 0.000 0.642 311 V HN 0.416 nan 8.190 nan 0.000 0.446 312 E N 0.267 120.464 120.200 -0.004 0.000 2.070 312 E HA -0.309 4.041 4.350 -0.000 0.000 0.197 312 E C 1.857 178.394 176.600 -0.106 0.000 1.004 312 E CA 1.888 58.285 56.400 -0.005 0.000 0.805 312 E CB -0.151 29.599 29.700 0.083 0.000 0.744 312 E HN 0.609 nan 8.360 nan 0.000 0.451 313 D N -0.129 120.229 120.400 -0.069 0.000 2.219 313 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 313 D C 1.672 177.894 176.300 -0.131 0.000 0.970 313 D CA 1.076 55.018 54.000 -0.098 0.000 0.851 313 D CB -0.171 40.605 40.800 -0.040 0.000 0.943 313 D HN 0.309 nan 8.370 nan 0.000 0.488 314 A N 0.564 123.315 122.820 -0.115 0.000 1.872 314 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 314 A C 2.517 179.995 177.584 -0.175 0.000 1.187 314 A CA 0.796 52.756 52.037 -0.127 0.000 0.614 314 A CB -0.700 18.235 19.000 -0.109 0.000 0.826 314 A HN 0.113 nan 8.150 nan 0.000 0.442 315 V N 0.115 119.925 119.914 -0.174 0.000 2.282 315 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 315 V C 3.073 179.024 176.094 -0.238 0.000 1.057 315 V CA 2.188 64.395 62.300 -0.155 0.000 1.032 315 V CB -1.222 30.550 31.823 -0.085 0.000 0.645 315 V HN 0.616 nan 8.190 nan 0.000 0.447 316 A N -0.807 121.719 122.820 -0.491 0.000 1.933 316 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 316 A C 2.276 179.717 177.584 -0.239 0.000 1.175 316 A CA 2.062 53.710 52.037 -0.649 0.000 0.628 316 A CB -0.456 18.022 19.000 -0.869 0.000 0.814 316 A HN 0.533 nan 8.150 nan 0.000 0.444 317 K N -0.412 119.882 120.400 -0.176 0.000 2.097 317 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 317 K C 2.221 178.776 176.600 -0.075 0.000 1.049 317 K CA 1.090 57.318 56.287 -0.098 0.000 0.933 317 K CB -0.264 32.179 32.500 -0.095 0.000 0.717 317 K HN 0.452 nan 8.250 nan 0.000 0.442 318 A N 0.837 123.589 122.820 -0.115 0.000 1.898 318 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 318 A C 1.998 179.673 177.584 0.152 0.000 1.181 318 A CA 1.138 53.104 52.037 -0.118 0.000 0.620 318 A CB -0.584 18.111 19.000 -0.508 0.000 0.819 318 A HN 0.194 nan 8.150 nan 0.000 0.442 319 L N -0.561 120.806 121.223 0.241 0.000 2.261 319 L HA -0.164 4.176 4.340 -0.000 0.000 0.216 319 L C 2.341 179.300 176.870 0.148 0.000 1.114 319 L CA 0.725 55.725 54.840 0.267 0.000 0.777 319 L CB -0.371 41.802 42.059 0.189 0.000 0.910 319 L HN 0.387 nan 8.230 nan 0.000 0.440 320 L N -1.505 119.772 121.223 0.090 0.000 2.168 320 L HA -0.048 4.292 4.340 -0.000 0.000 0.203 320 L C 2.626 179.529 176.870 0.055 0.000 1.078 320 L CA 0.617 55.495 54.840 0.064 0.000 0.780 320 L CB -0.296 41.787 42.059 0.039 0.000 0.939 320 L HN 0.190 nan 8.230 nan 0.000 0.451 321 E N 0.174 120.401 120.200 0.044 0.000 2.021 321 E HA -0.084 4.266 4.350 -0.000 0.000 0.189 321 E C 0.878 177.510 176.600 0.054 0.000 0.980 321 E CA 1.548 57.967 56.400 0.031 0.000 0.803 321 E CB 0.179 29.878 29.700 -0.001 0.000 0.766 321 E HN 0.341 nan 8.360 nan 0.000 0.449 322 T N 0.532 115.141 114.554 0.092 0.000 3.327 322 T HA 0.351 4.701 4.350 -0.000 0.000 0.373 322 T C -2.736 172.103 174.700 0.232 0.000 1.589 322 T CA -1.987 60.191 62.100 0.131 0.000 1.497 322 T CB 1.375 70.308 68.868 0.109 0.000 1.032 322 T HN -0.162 nan 8.240 nan 0.000 0.640 323 P HA 0.313 nan 4.420 nan 0.000 0.271 323 P C -2.681 174.638 177.300 0.032 0.000 1.216 323 P CA -1.282 61.879 63.100 0.102 0.000 0.776 323 P CB 0.206 31.942 31.700 0.059 0.000 0.881 324 P HA 0.109 nan 4.420 nan 0.000 0.274 324 P C -1.619 175.633 177.300 -0.080 0.000 1.260 324 P CA -1.371 61.639 63.100 -0.151 0.000 0.793 324 P CB -0.815 30.671 31.700 -0.357 0.000 1.048 325 P HA -0.196 nan 4.420 nan 0.000 0.216 325 P C 0.727 178.001 177.300 -0.044 0.000 1.150 325 P CA 1.686 64.761 63.100 -0.041 0.000 0.837 325 P CB -0.421 31.258 31.700 -0.034 0.000 0.786 326 D N -0.644 119.717 120.400 -0.065 0.000 2.392 326 D HA -0.084 4.556 4.640 -0.000 0.000 0.228 326 D C 1.382 177.659 176.300 -0.038 0.000 1.003 326 D CA 0.492 54.461 54.000 -0.052 0.000 0.917 326 D CB -0.509 40.252 40.800 -0.066 0.000 0.890 326 D HN 0.278 nan 8.370 nan 0.000 0.532 327 L N -0.524 120.676 121.223 -0.037 0.000 2.959 327 L HA 0.272 4.612 4.340 -0.000 0.000 0.259 327 L C 1.092 177.960 176.870 -0.002 0.000 1.185 327 L CA 0.193 55.025 54.840 -0.014 0.000 0.998 327 L CB 0.460 42.512 42.059 -0.011 0.000 1.337 327 L HN 0.193 nan 8.230 nan 0.000 0.555 328 G N 0.500 109.296 108.800 -0.008 0.000 2.147 328 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 328 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 328 G C 0.428 175.331 174.900 0.005 0.000 1.005 328 G CA 0.154 45.254 45.100 0.000 0.000 0.713 328 G HN 0.519 nan 8.290 nan 0.000 0.515 329 G N -1.180 107.621 108.800 0.001 0.000 2.795 329 G HA2 0.758 4.718 3.960 -0.000 0.000 0.267 329 G HA3 0.758 4.718 3.960 -0.000 0.000 0.267 329 G C 0.742 175.647 174.900 0.009 0.000 1.362 329 G CA 0.651 45.759 45.100 0.012 0.000 1.048 329 G HN 1.419 nan 8.290 nan 0.000 0.547 330 S N -1.933 113.780 115.700 0.022 0.000 2.952 330 S HA 0.538 5.007 4.470 -0.000 0.000 0.251 330 S C 0.366 174.986 174.600 0.034 0.000 1.021 330 S CA 0.326 58.538 58.200 0.020 0.000 1.067 330 S CB 0.528 63.740 63.200 0.020 0.000 1.002 330 S HN 1.117 nan 8.310 nan 0.000 0.574 331 A N 1.456 124.307 122.820 0.051 0.000 2.316 331 A HA 0.750 5.070 4.320 -0.000 0.000 0.311 331 A C 0.851 178.479 177.584 0.073 0.000 1.339 331 A CA -0.169 51.924 52.037 0.093 0.000 0.960 331 A CB -0.241 18.873 19.000 0.190 0.000 1.152 331 A HN 0.606 nan 8.150 nan 0.000 0.547 332 G N 1.397 110.237 108.800 0.066 0.000 2.653 332 G HA2 0.359 4.319 3.960 -0.000 0.000 0.265 332 G HA3 0.359 4.319 3.960 -0.000 0.000 0.265 332 G C 0.972 175.925 174.900 0.087 0.000 1.237 332 G CA 0.417 45.546 45.100 0.048 0.000 0.946 332 G HN 0.618 nan 8.290 nan 0.000 0.522 333 T N 0.476 115.067 114.554 0.061 0.000 2.624 333 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 333 T C 2.102 176.873 174.700 0.119 0.000 1.041 333 T CA 1.817 63.969 62.100 0.087 0.000 1.159 333 T CB -0.161 68.739 68.868 0.053 0.000 0.863 333 T HN 0.547 nan 8.240 nan 0.000 0.434 334 E N 1.360 121.610 120.200 0.082 0.000 2.047 334 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 334 E C 2.673 179.316 176.600 0.070 0.000 0.987 334 E CA 1.222 57.663 56.400 0.067 0.000 0.799 334 E CB -0.622 29.105 29.700 0.046 0.000 0.752 334 E HN 0.551 nan 8.360 nan 0.000 0.449 335 A N 0.804 123.672 122.820 0.080 0.000 1.972 335 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 335 A C 2.010 179.648 177.584 0.090 0.000 1.169 335 A CA 1.103 53.183 52.037 0.071 0.000 0.635 335 A CB -0.689 18.353 19.000 0.070 0.000 0.810 335 A HN 0.272 nan 8.150 nan 0.000 0.446 336 F N 0.968 120.918 119.950 0.000 0.000 2.293 336 F HA -0.042 4.485 4.527 -0.000 0.000 0.297 336 F C 2.294 178.092 175.800 -0.004 0.000 1.089 336 F CA 1.891 59.890 58.000 -0.002 0.000 1.377 336 F CB -0.296 38.705 39.000 0.001 0.000 1.051 336 F HN 0.175 nan 8.300 nan 0.000 0.511 337 T N 0.624 115.215 114.554 0.063 0.000 2.777 337 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 337 T C 2.277 176.909 174.700 -0.114 0.000 1.040 337 T CA 1.253 63.337 62.100 -0.026 0.000 1.141 337 T CB -0.785 68.116 68.868 0.054 0.000 0.868 337 T HN 0.347 nan 8.240 nan 0.000 0.444 338 A N 1.745 124.522 122.820 -0.072 0.000 1.859 338 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 338 A C 2.560 180.068 177.584 -0.127 0.000 1.198 338 A CA 2.437 54.431 52.037 -0.073 0.000 0.629 338 A CB -1.556 17.421 19.000 -0.040 0.000 0.830 338 A HN 0.472 nan 8.150 nan 0.000 0.446 339 T N -0.186 114.261 114.554 -0.177 0.000 2.685 339 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 339 T C 1.857 176.390 174.700 -0.280 0.000 1.034 339 T CA 1.864 63.828 62.100 -0.228 0.000 1.149 339 T CB -0.623 68.065 68.868 -0.299 0.000 0.860 339 T HN 0.198 nan 8.240 nan 0.000 0.449 340 V N 0.976 120.656 119.914 -0.390 0.000 2.307 340 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 340 V C 2.794 178.782 176.094 -0.176 0.000 1.045 340 V CA 2.032 64.141 62.300 -0.318 0.000 1.024 340 V CB -1.220 30.404 31.823 -0.332 0.000 0.651 340 V HN 0.486 nan 8.190 nan 0.000 0.449 341 T N 0.163 114.633 114.554 -0.139 0.000 2.665 341 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 341 T C 2.034 176.685 174.700 -0.082 0.000 1.035 341 T CA 1.917 63.964 62.100 -0.089 0.000 1.151 341 T CB -0.413 68.415 68.868 -0.067 0.000 0.862 341 T HN 0.590 nan 8.240 nan 0.000 0.438 342 A N 0.761 123.526 122.820 -0.092 0.000 1.851 342 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 342 A C 2.559 180.098 177.584 -0.075 0.000 1.195 342 A CA 2.378 54.370 52.037 -0.076 0.000 0.622 342 A CB -1.336 17.618 19.000 -0.077 0.000 0.831 342 A HN 0.479 nan 8.150 nan 0.000 0.444 343 T N -0.179 114.317 114.554 -0.097 0.000 2.881 343 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 343 T C 1.892 176.547 174.700 -0.074 0.000 1.068 343 T CA 1.674 63.723 62.100 -0.086 0.000 1.131 343 T CB -0.541 68.263 68.868 -0.106 0.000 0.871 343 T HN 0.636 nan 8.240 nan 0.000 0.479 344 V N -0.179 119.690 119.914 -0.076 0.000 2.591 344 V HA 0.212 4.331 4.120 -0.000 0.000 0.249 344 V C 2.417 178.482 176.094 -0.047 0.000 1.053 344 V CA 1.712 63.976 62.300 -0.060 0.000 1.068 344 V CB -1.147 30.640 31.823 -0.059 0.000 0.689 344 V HN 0.390 nan 8.190 nan 0.000 0.462 345 G N 0.439 109.211 108.800 -0.047 0.000 2.411 345 G HA2 0.133 4.093 3.960 -0.000 0.000 0.213 345 G HA3 0.133 4.093 3.960 -0.000 0.000 0.213 345 G C 0.867 175.747 174.900 -0.033 0.000 1.166 345 G CA 0.377 45.454 45.100 -0.037 0.000 0.802 345 G HN 0.525 nan 8.290 nan 0.000 0.533 346 I N 0.000 120.548 120.570 -0.036 0.000 2.984 346 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 346 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 346 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 346 I HN 0.000 nan 8.210 nan 0.000 0.494