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 3elf_1_A DATA FIRST_RESID 2 DATA SEQUENCE PIATPEVYAE MLGQAKQNSY AFPAINCTSS ETVNAAIKGF ADAGSDGIIQ DATA SEQUENCE FSTGGAEFGS GLGVKDMVTG AVALAEFTHV IAAKYPVNVA LHTDHCPKDK DATA SEQUENCE LDSYVRPLLA ISAQRVSKGG NPLFQSHMWD GSAVPIDENL AIAQELLKAA DATA SEQUENCE AAAKIILEIE IGVVGGXXXX XXXXXXXXXY TSPEDFEKTI EALGAGEHGK DATA SEQUENCE YLLAATFGNV HGVYKPGNVK LRPDILAQGQ QVAAAKLGLP ADAKPFDFVF DATA SEQUENCE HGGSGSLKSE IEEALRYGVV KMNVDTDTQY AFTRPIAGHM FTNYDGVLKV DATA SEQUENCE DGEVGVKKVY DPRSYLKKAE ASMSQRVVQA CNDLHCAGKS LTHHH 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.242 177.300 -0.097 0.000 1.155 2 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 2 P CB 0.000 31.684 31.700 -0.027 0.000 0.726 3 I N 0.866 121.340 120.570 -0.160 0.000 2.710 3 I HA 0.201 4.372 4.170 0.001 0.000 0.286 3 I C 1.270 177.274 176.117 -0.188 0.000 1.181 3 I CA -0.139 61.005 61.300 -0.259 0.000 1.430 3 I CB 0.229 37.952 38.000 -0.462 0.000 1.367 3 I HN 0.613 nan 8.210 nan 0.000 0.577 4 A N 5.951 128.638 122.820 -0.222 0.000 2.522 4 A HA 0.292 4.613 4.320 0.001 0.000 0.256 4 A C 0.928 178.442 177.584 -0.118 0.000 1.086 4 A CA -0.267 51.667 52.037 -0.172 0.000 0.763 4 A CB -0.371 18.476 19.000 -0.255 0.000 1.024 4 A HN 0.848 nan 8.150 nan 0.000 0.502 5 T N 1.464 115.990 114.554 -0.046 0.000 2.802 5 T HA 0.296 4.646 4.350 0.001 0.000 0.305 5 T C -1.771 172.950 174.700 0.035 0.000 1.053 5 T CA -0.975 61.123 62.100 -0.004 0.000 1.058 5 T CB 0.378 69.255 68.868 0.014 0.000 0.988 5 T HN 0.346 nan 8.240 nan 0.000 0.539 6 P HA -0.073 nan 4.420 nan 0.000 0.216 6 P C 1.262 178.621 177.300 0.099 0.000 1.150 6 P CA 1.070 64.235 63.100 0.109 0.000 0.837 6 P CB 0.040 31.793 31.700 0.089 0.000 0.786 7 E N -0.853 119.385 120.200 0.063 0.000 2.072 7 E HA -0.108 4.243 4.350 0.001 0.000 0.191 7 E C 2.029 178.658 176.600 0.049 0.000 0.985 7 E CA 0.892 57.320 56.400 0.047 0.000 0.801 7 E CB -1.232 28.489 29.700 0.035 0.000 0.750 7 E HN 0.005 nan 8.360 nan 0.000 0.452 8 V N 0.419 120.364 119.914 0.052 0.000 2.358 8 V HA -0.248 3.873 4.120 0.001 0.000 0.246 8 V C 1.953 178.093 176.094 0.076 0.000 1.047 8 V CA 1.623 63.950 62.300 0.046 0.000 1.035 8 V CB -0.502 31.331 31.823 0.018 0.000 0.658 8 V HN 0.315 nan 8.190 nan 0.000 0.452 9 Y N 1.425 121.677 120.300 -0.079 0.000 2.181 9 Y HA -0.184 4.366 4.550 0.001 0.000 0.288 9 Y C 2.410 178.268 175.900 -0.071 0.000 1.146 9 Y CA 1.109 59.141 58.100 -0.112 0.000 1.164 9 Y CB -0.878 37.524 38.460 -0.097 0.000 0.982 9 Y HN 0.170 nan 8.280 nan 0.000 0.515 10 A N -0.197 122.611 122.820 -0.020 0.000 1.902 10 A HA -0.228 4.093 4.320 0.001 0.000 0.217 10 A C 2.172 179.717 177.584 -0.065 0.000 1.181 10 A CA 1.954 53.930 52.037 -0.102 0.000 0.623 10 A CB -0.764 18.211 19.000 -0.042 0.000 0.818 10 A HN 0.476 nan 8.150 nan 0.000 0.443 11 E N -0.334 119.861 120.200 -0.008 0.000 2.072 11 E HA -0.144 4.206 4.350 0.001 0.000 0.191 11 E C 1.985 178.611 176.600 0.044 0.000 0.985 11 E CA 1.537 57.947 56.400 0.017 0.000 0.801 11 E CB -0.354 29.370 29.700 0.040 0.000 0.750 11 E HN 0.621 nan 8.360 nan 0.000 0.452 12 M N -0.342 119.288 119.600 0.050 0.000 2.073 12 M HA -0.220 4.261 4.480 0.001 0.000 0.258 12 M C 2.184 178.633 176.300 0.248 0.000 1.070 12 M CA 1.628 57.012 55.300 0.139 0.000 1.103 12 M CB -0.380 32.142 32.600 -0.129 0.000 1.321 12 M HN 0.174 nan 8.290 nan 0.000 0.405 13 L N -1.003 120.251 121.223 0.052 0.000 2.093 13 L HA -0.088 4.253 4.340 0.001 0.000 0.208 13 L C 2.658 179.487 176.870 -0.068 0.000 1.085 13 L CA 1.131 55.977 54.840 0.010 0.000 0.755 13 L CB -1.178 40.769 42.059 -0.187 0.000 0.904 13 L HN 0.434 nan 8.230 nan 0.000 0.435 14 G N -0.977 107.780 108.800 -0.071 0.000 2.402 14 G HA2 -0.216 3.745 3.960 0.001 0.000 0.216 14 G HA3 -0.216 3.745 3.960 0.001 0.000 0.216 14 G C 1.544 176.387 174.900 -0.096 0.000 1.162 14 G CA 0.192 45.241 45.100 -0.085 0.000 0.777 14 G HN 0.237 nan 8.290 nan 0.000 0.539 15 Q N 0.519 120.286 119.800 -0.056 0.000 2.079 15 Q HA 0.009 4.350 4.340 0.001 0.000 0.200 15 Q C 3.002 178.778 176.000 -0.375 0.000 0.974 15 Q CA 1.342 57.104 55.803 -0.069 0.000 0.840 15 Q CB -0.694 28.106 28.738 0.102 0.000 0.898 15 Q HN 0.435 nan 8.270 nan 0.000 0.430 16 A N 1.392 123.853 122.820 -0.598 0.000 1.865 16 A HA -0.250 4.071 4.320 0.001 0.000 0.217 16 A C 2.188 179.357 177.584 -0.691 0.000 1.191 16 A CA 2.116 53.400 52.037 -1.256 0.000 0.623 16 A CB -0.443 18.029 19.000 -0.880 0.000 0.826 16 A HN 0.268 nan 8.150 nan 0.000 0.444 17 K N -0.267 119.915 120.400 -0.364 0.000 2.026 17 K HA -0.210 4.111 4.320 0.001 0.000 0.208 17 K C 2.279 178.763 176.600 -0.193 0.000 1.048 17 K CA 2.023 58.171 56.287 -0.232 0.000 0.929 17 K CB -0.352 32.043 32.500 -0.175 0.000 0.713 17 K HN 0.583 nan 8.250 nan 0.000 0.439 18 Q N -0.124 119.571 119.800 -0.175 0.000 2.181 18 Q HA -0.142 4.199 4.340 0.001 0.000 0.205 18 Q C 0.516 176.462 176.000 -0.090 0.000 0.980 18 Q CA 2.004 57.741 55.803 -0.110 0.000 0.862 18 Q CB 0.019 28.711 28.738 -0.077 0.000 0.905 18 Q HN 0.440 nan 8.270 nan 0.000 0.429 19 N N -0.888 117.736 118.700 -0.128 0.000 2.203 19 N HA 0.137 4.878 4.740 0.001 0.000 0.207 19 N C -0.931 174.570 175.510 -0.015 0.000 1.130 19 N CA 0.371 53.411 53.050 -0.017 0.000 0.861 19 N CB 1.132 39.714 38.487 0.158 0.000 1.005 19 N HN -0.034 nan 8.380 nan 0.000 0.507 20 S N 0.155 115.783 115.700 -0.121 0.000 3.682 20 S HA -0.219 4.252 4.470 0.001 0.000 0.354 20 S C -0.601 173.978 174.600 -0.036 0.000 1.034 20 S CA 0.930 59.070 58.200 -0.100 0.000 1.084 20 S CB -2.020 61.129 63.200 -0.086 0.000 0.903 20 S HN 0.680 nan 8.310 nan 0.000 0.470 21 Y N -1.859 118.365 120.300 -0.127 0.000 2.693 21 Y HA 0.957 5.507 4.550 0.001 0.000 0.331 21 Y C -0.270 175.492 175.900 -0.230 0.000 1.092 21 Y CA -1.030 56.983 58.100 -0.145 0.000 1.131 21 Y CB 0.776 39.156 38.460 -0.133 0.000 1.318 21 Y HN 0.323 nan 8.280 nan 0.000 0.510 22 A N 0.529 123.328 122.820 -0.035 0.000 2.594 22 A HA 0.776 5.096 4.320 0.001 0.000 0.291 22 A C -2.156 175.241 177.584 -0.311 0.000 1.105 22 A CA -0.842 51.070 52.037 -0.208 0.000 0.694 22 A CB 0.867 19.862 19.000 -0.007 0.000 1.291 22 A HN 0.591 nan 8.150 nan 0.000 0.410 23 F N 0.426 120.427 119.950 0.084 0.000 2.458 23 F HA 0.584 5.112 4.527 0.002 0.000 0.330 23 F C -2.243 173.555 175.800 -0.003 0.000 1.082 23 F CA -2.385 55.626 58.000 0.019 0.000 0.995 23 F CB 1.606 40.581 39.000 -0.041 0.000 1.170 23 F HN 0.183 nan 8.300 nan 0.000 0.478 24 P HA 0.319 nan 4.420 nan 0.000 0.287 24 P C -1.241 176.141 177.300 0.136 0.000 1.281 24 P CA -0.430 62.755 63.100 0.142 0.000 0.781 24 P CB 1.060 32.877 31.700 0.196 0.000 0.903 25 A N 5.376 128.250 122.820 0.091 0.000 2.280 25 A HA 0.495 4.816 4.320 0.001 0.000 0.320 25 A C -0.184 177.458 177.584 0.096 0.000 1.366 25 A CA -0.550 51.527 52.037 0.068 0.000 0.938 25 A CB -0.249 18.741 19.000 -0.016 0.000 1.157 25 A HN 0.369 nan 8.150 nan 0.000 0.536 26 I N 2.500 123.163 120.570 0.155 0.000 2.304 26 I HA 0.139 4.310 4.170 0.001 0.000 0.291 26 I C -0.054 176.115 176.117 0.087 0.000 1.018 26 I CA -0.604 60.766 61.300 0.118 0.000 1.260 26 I CB 0.449 38.517 38.000 0.113 0.000 1.390 26 I HN 0.571 nan 8.210 nan 0.000 0.475 27 N N 4.948 123.696 118.700 0.081 0.000 2.483 27 N HA 0.207 4.948 4.740 0.001 0.000 0.264 27 N C -0.642 174.925 175.510 0.094 0.000 1.197 27 N CA 0.298 53.409 53.050 0.102 0.000 0.927 27 N CB 0.620 39.165 38.487 0.097 0.000 1.065 27 N HN 0.544 nan 8.380 nan 0.000 0.461 28 C N 0.210 119.624 119.300 0.190 0.000 2.848 28 C HA 0.666 5.127 4.460 0.001 0.000 0.317 28 C C 1.181 176.334 174.990 0.271 0.000 1.260 28 C CA -0.612 58.525 59.018 0.197 0.000 1.656 28 C CB 1.583 29.484 27.740 0.269 0.000 2.174 28 C HN 0.907 nan 8.230 nan 0.000 0.479 29 T N -2.709 111.909 114.554 0.107 0.000 3.186 29 T HA 0.361 4.712 4.350 0.001 0.000 0.292 29 T C -0.037 174.743 174.700 0.134 0.000 0.915 29 T CA 0.408 62.568 62.100 0.101 0.000 0.902 29 T CB -0.219 68.602 68.868 -0.078 0.000 1.192 29 T HN 1.132 nan 8.240 nan 0.000 0.563 30 S N 0.184 115.895 115.700 0.019 0.000 2.615 30 S HA 0.502 4.973 4.470 0.001 0.000 0.268 30 S C 0.956 175.448 174.600 -0.180 0.000 1.146 30 S CA 0.012 58.175 58.200 -0.061 0.000 0.818 30 S CB 0.987 64.195 63.200 0.014 0.000 1.111 30 S HN 0.363 nan 8.310 nan 0.000 0.465 31 S N 0.780 116.243 115.700 -0.395 0.000 2.370 31 S HA -0.178 4.293 4.470 0.001 0.000 0.226 31 S C 1.332 175.867 174.600 -0.108 0.000 1.033 31 S CA 1.718 59.521 58.200 -0.660 0.000 1.011 31 S CB -0.987 61.657 63.200 -0.926 0.000 0.852 31 S HN 0.770 nan 8.310 nan 0.000 0.457 32 E N 1.462 121.651 120.200 -0.019 0.000 2.072 32 E HA -0.069 4.282 4.350 0.001 0.000 0.191 32 E C 2.563 179.242 176.600 0.132 0.000 0.985 32 E CA 1.732 58.210 56.400 0.131 0.000 0.801 32 E CB -0.701 29.160 29.700 0.268 0.000 0.750 32 E HN 0.907 nan 8.360 nan 0.000 0.452 33 T N -1.427 113.112 114.554 -0.026 0.000 2.857 33 T HA -0.075 4.276 4.350 0.001 0.000 0.266 33 T C 2.081 176.789 174.700 0.013 0.000 1.048 33 T CA 0.883 62.928 62.100 -0.091 0.000 1.139 33 T CB -0.615 68.091 68.868 -0.269 0.000 0.874 33 T HN -0.033 nan 8.240 nan 0.000 0.455 34 V N 2.963 122.929 119.914 0.087 0.000 2.287 34 V HA -0.214 3.906 4.120 0.001 0.000 0.248 34 V C 2.817 178.972 176.094 0.102 0.000 1.053 34 V CA 2.046 64.439 62.300 0.156 0.000 1.027 34 V CB -0.857 31.170 31.823 0.340 0.000 0.646 34 V HN 0.486 nan 8.190 nan 0.000 0.447 35 N N 0.360 119.167 118.700 0.178 0.000 2.104 35 N HA -0.138 4.603 4.740 0.001 0.000 0.190 35 N C 1.869 177.393 175.510 0.024 0.000 1.024 35 N CA 1.725 54.861 53.050 0.142 0.000 0.853 35 N CB -0.530 38.087 38.487 0.216 0.000 1.008 35 N HN 0.506 nan 8.380 nan 0.000 0.424 36 A N 0.862 123.703 122.820 0.036 0.000 1.902 36 A HA 0.021 4.342 4.320 0.001 0.000 0.217 36 A C 2.371 179.856 177.584 -0.165 0.000 1.181 36 A CA 1.966 54.001 52.037 -0.004 0.000 0.623 36 A CB -0.841 18.221 19.000 0.104 0.000 0.818 36 A HN 0.322 nan 8.150 nan 0.000 0.443 37 A N -0.002 122.670 122.820 -0.246 0.000 1.877 37 A HA -0.072 4.249 4.320 0.001 0.000 0.216 37 A C 2.128 179.097 177.584 -1.025 0.000 1.186 37 A CA 1.548 53.242 52.037 -0.572 0.000 0.620 37 A CB -0.624 18.113 19.000 -0.438 0.000 0.822 37 A HN 0.496 nan 8.150 nan 0.000 0.443 38 I N -0.602 119.563 120.570 -0.676 0.000 2.252 38 I HA -0.228 3.943 4.170 0.001 0.000 0.245 38 I C 2.485 178.185 176.117 -0.695 0.000 1.102 38 I CA 1.777 62.661 61.300 -0.693 0.000 1.385 38 I CB -0.225 37.408 38.000 -0.612 0.000 1.064 38 I HN 0.272 nan 8.210 nan 0.000 0.414 39 K N 1.796 121.912 120.400 -0.473 0.000 2.097 39 K HA -0.117 4.204 4.320 0.001 0.000 0.206 39 K C 1.946 178.458 176.600 -0.147 0.000 1.049 39 K CA 1.743 57.916 56.287 -0.190 0.000 0.933 39 K CB -0.872 31.630 32.500 0.004 0.000 0.717 39 K HN 0.290 nan 8.250 nan 0.000 0.442 40 G N -0.175 108.480 108.800 -0.241 0.000 2.421 40 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 40 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 40 G C 1.486 176.364 174.900 -0.036 0.000 1.171 40 G CA 0.874 45.882 45.100 -0.154 0.000 0.775 40 G HN 0.379 nan 8.290 nan 0.000 0.543 41 F N 1.608 121.512 119.950 -0.077 0.000 2.095 41 F HA -0.102 4.426 4.527 0.001 0.000 0.298 41 F C 3.231 178.995 175.800 -0.060 0.000 1.104 41 F CA 0.558 58.517 58.000 -0.068 0.000 1.232 41 F CB -0.181 38.754 39.000 -0.107 0.000 0.987 41 F HN 0.258 nan 8.300 nan 0.000 0.475 42 A N 0.117 122.990 122.820 0.087 0.000 1.902 42 A HA -0.199 4.122 4.320 0.001 0.000 0.217 42 A C 1.756 179.392 177.584 0.087 0.000 1.181 42 A CA 2.013 54.105 52.037 0.092 0.000 0.623 42 A CB -0.751 18.351 19.000 0.171 0.000 0.818 42 A HN 0.260 nan 8.150 nan 0.000 0.443 43 D N -0.011 120.430 120.400 0.068 0.000 2.218 43 D HA -0.008 4.633 4.640 0.001 0.000 0.204 43 D C 1.852 178.184 176.300 0.053 0.000 0.976 43 D CA 1.369 55.403 54.000 0.057 0.000 0.853 43 D CB -0.224 40.600 40.800 0.040 0.000 0.939 43 D HN 0.444 nan 8.370 nan 0.000 0.481 44 A N -0.248 122.610 122.820 0.064 0.000 2.251 44 A HA 0.406 4.727 4.320 0.001 0.000 0.209 44 A C 1.629 179.239 177.584 0.043 0.000 1.187 44 A CA 0.786 52.856 52.037 0.054 0.000 0.823 44 A CB -0.284 18.759 19.000 0.072 0.000 0.846 44 A HN 0.190 nan 8.150 nan 0.000 0.486 45 G N -0.370 108.458 108.800 0.047 0.000 2.323 45 G HA2 -0.173 3.787 3.960 0.001 0.000 0.292 45 G HA3 -0.173 3.787 3.960 0.001 0.000 0.292 45 G C 0.161 175.058 174.900 -0.005 0.000 1.040 45 G CA 0.723 45.833 45.100 0.017 0.000 0.942 45 G HN 1.153 nan 8.290 nan 0.000 0.506 46 S N -0.717 115.003 115.700 0.033 0.000 2.542 46 S HA 0.599 5.070 4.470 0.001 0.000 0.293 46 S C -0.106 174.491 174.600 -0.004 0.000 1.089 46 S CA -0.711 57.509 58.200 0.032 0.000 0.961 46 S CB 1.291 64.533 63.200 0.069 0.000 1.062 46 S HN 0.234 nan 8.310 nan 0.000 0.483 47 D N 1.399 121.789 120.400 -0.017 0.000 2.377 47 D HA 0.611 5.251 4.640 0.001 0.000 0.245 47 D C 0.469 176.460 176.300 -0.514 0.000 1.196 47 D CA 0.241 54.105 54.000 -0.227 0.000 0.962 47 D CB 1.152 41.792 40.800 -0.266 0.000 1.127 47 D HN 0.742 nan 8.370 nan 0.000 0.471 48 G N -0.931 107.313 108.800 -0.926 0.000 2.559 48 G HA2 0.554 4.515 3.960 0.001 0.000 0.291 48 G HA3 0.554 4.515 3.960 0.001 0.000 0.291 48 G C -1.538 172.824 174.900 -0.897 0.000 1.424 48 G CA -0.707 43.519 45.100 -1.457 0.000 0.786 48 G HN 0.361 nan 8.290 nan 0.000 0.485 49 I N 0.785 121.046 120.570 -0.515 0.000 2.465 49 I HA 0.406 4.577 4.170 0.001 0.000 0.291 49 I C -0.640 175.521 176.117 0.073 0.000 1.014 49 I CA -0.919 60.272 61.300 -0.182 0.000 1.093 49 I CB 2.066 39.993 38.000 -0.121 0.000 1.267 49 I HN 0.142 nan 8.210 nan 0.000 0.431 50 I N 5.861 126.439 120.570 0.012 0.000 2.359 50 I HA 0.315 4.486 4.170 0.001 0.000 0.294 50 I C -0.106 175.899 176.117 -0.187 0.000 0.987 50 I CA -0.366 60.913 61.300 -0.035 0.000 1.225 50 I CB 1.411 39.358 38.000 -0.088 0.000 1.366 50 I HN 0.683 nan 8.210 nan 0.000 0.466 51 Q N 5.778 125.486 119.800 -0.154 0.000 2.394 51 Q HA 0.678 5.019 4.340 0.001 0.000 0.273 51 Q C -1.955 173.981 176.000 -0.106 0.000 1.089 51 Q CA -0.730 54.997 55.803 -0.127 0.000 0.812 51 Q CB 2.463 31.318 28.738 0.196 0.000 1.353 51 Q HN 0.401 nan 8.270 nan 0.000 0.438 52 F N 1.293 121.407 119.950 0.273 0.000 2.449 52 F HA 0.388 4.916 4.527 0.001 0.000 0.342 52 F C 0.578 176.527 175.800 0.249 0.000 1.127 52 F CA -1.056 57.095 58.000 0.252 0.000 0.975 52 F CB 2.129 41.320 39.000 0.318 0.000 1.146 52 F HN 0.735 nan 8.300 nan 0.000 0.444 53 S N -0.071 115.842 115.700 0.354 0.000 2.608 53 S HA 0.093 4.564 4.470 0.001 0.000 0.261 53 S C 1.376 176.041 174.600 0.108 0.000 1.314 53 S CA -0.006 58.340 58.200 0.242 0.000 0.992 53 S CB 1.196 64.494 63.200 0.163 0.000 0.935 53 S HN 0.796 nan 8.310 nan 0.000 0.564 54 T N -1.479 113.032 114.554 -0.072 0.000 2.720 54 T HA -0.032 4.319 4.350 0.001 0.000 0.268 54 T C 1.971 176.559 174.700 -0.187 0.000 1.037 54 T CA 1.343 63.209 62.100 -0.391 0.000 1.144 54 T CB -1.521 67.150 68.868 -0.329 0.000 0.864 54 T HN 0.862 nan 8.240 nan 0.000 0.444 55 G N 1.009 109.771 108.800 -0.065 0.000 2.408 55 G HA2 0.162 4.122 3.960 0.001 0.000 0.217 55 G HA3 0.162 4.122 3.960 0.001 0.000 0.217 55 G C 1.714 176.638 174.900 0.039 0.000 1.150 55 G CA 0.597 45.686 45.100 -0.018 0.000 0.776 55 G HN 0.669 nan 8.290 nan 0.000 0.542 56 G N 1.145 109.983 108.800 0.063 0.000 2.418 56 G HA2 0.052 4.013 3.960 0.001 0.000 0.217 56 G HA3 0.052 4.013 3.960 0.001 0.000 0.217 56 G C 2.046 177.019 174.900 0.122 0.000 1.158 56 G CA 1.509 46.681 45.100 0.119 0.000 0.771 56 G HN 0.598 nan 8.290 nan 0.000 0.545 57 A N 0.756 123.622 122.820 0.077 0.000 1.877 57 A HA -0.027 4.293 4.320 0.001 0.000 0.216 57 A C 2.154 179.734 177.584 -0.007 0.000 1.186 57 A CA 1.903 53.953 52.037 0.021 0.000 0.620 57 A CB -0.435 18.613 19.000 0.080 0.000 0.822 57 A HN 0.430 nan 8.150 nan 0.000 0.443 58 E N -1.543 118.647 120.200 -0.017 0.000 2.110 58 E HA -0.181 4.169 4.350 0.001 0.000 0.193 58 E C 1.739 178.354 176.600 0.024 0.000 0.988 58 E CA 1.250 57.643 56.400 -0.012 0.000 0.804 58 E CB -0.232 29.455 29.700 -0.022 0.000 0.745 58 E HN 0.726 nan 8.360 nan 0.000 0.458 59 F N 0.881 120.791 119.950 -0.066 0.000 2.146 59 F HA -0.049 4.479 4.527 0.002 0.000 0.298 59 F C 2.152 177.904 175.800 -0.080 0.000 1.096 59 F CA 1.733 59.695 58.000 -0.063 0.000 1.275 59 F CB -0.511 38.454 39.000 -0.058 0.000 1.008 59 F HN -0.067 nan 8.300 nan 0.000 0.480 60 G N -0.736 108.020 108.800 -0.075 0.000 2.448 60 G HA2 -0.282 3.679 3.960 0.001 0.000 0.219 60 G HA3 -0.282 3.679 3.960 0.001 0.000 0.219 60 G C 1.668 176.431 174.900 -0.229 0.000 1.127 60 G CA 1.014 45.991 45.100 -0.205 0.000 0.766 60 G HN 0.521 nan 8.290 nan 0.000 0.552 61 S N -0.378 115.222 115.700 -0.166 0.000 2.522 61 S HA 0.409 4.879 4.470 0.001 0.000 0.227 61 S C 1.223 175.729 174.600 -0.157 0.000 0.986 61 S CA 0.813 58.937 58.200 -0.128 0.000 0.929 61 S CB -0.245 62.913 63.200 -0.071 0.000 0.769 61 S HN 1.667 nan 8.310 nan 0.000 0.529 62 G N 0.573 109.229 108.800 -0.241 0.000 2.712 62 G HA2 -0.153 3.808 3.960 0.001 0.000 0.686 62 G HA3 -0.153 3.808 3.960 0.001 0.000 0.686 62 G C 0.057 174.866 174.900 -0.152 0.000 1.321 62 G CA -0.341 44.616 45.100 -0.237 0.000 0.813 62 G HN 0.378 nan 8.290 nan 0.000 0.599 63 L N 1.090 122.234 121.223 -0.130 0.000 2.265 63 L HA 0.065 4.406 4.340 0.001 0.000 0.215 63 L C 2.856 179.694 176.870 -0.053 0.000 1.117 63 L CA 1.700 56.498 54.840 -0.070 0.000 0.782 63 L CB -0.340 41.689 42.059 -0.049 0.000 0.914 63 L HN 0.827 nan 8.230 nan 0.000 0.441 64 G N -1.416 107.348 108.800 -0.060 0.000 2.813 64 G HA2 0.103 4.063 3.960 0.001 0.000 0.209 64 G HA3 0.103 4.063 3.960 0.001 0.000 0.209 64 G C 1.245 176.122 174.900 -0.040 0.000 1.150 64 G CA 0.439 45.512 45.100 -0.044 0.000 0.785 64 G HN 0.216 nan 8.290 nan 0.000 0.535 65 V N -0.866 119.020 119.914 -0.047 0.000 3.029 65 V HA 0.232 4.353 4.120 0.001 0.000 0.230 65 V C 0.946 177.020 176.094 -0.033 0.000 1.254 65 V CA 0.205 62.483 62.300 -0.038 0.000 1.276 65 V CB -0.085 31.712 31.823 -0.043 0.000 1.080 65 V HN 0.286 nan 8.190 nan 0.000 0.495 66 K N 1.616 121.990 120.400 -0.042 0.000 3.278 66 K HA -0.244 4.077 4.320 0.001 0.000 0.270 66 K C -0.624 175.960 176.600 -0.026 0.000 0.955 66 K CA 0.982 57.249 56.287 -0.032 0.000 0.723 66 K CB -1.047 31.439 32.500 -0.023 0.000 1.382 66 K HN 0.661 nan 8.250 nan 0.000 0.461 67 D N -0.265 120.120 120.400 -0.025 0.000 2.593 67 D HA 0.316 4.957 4.640 0.001 0.000 0.251 67 D C 1.078 177.376 176.300 -0.002 0.000 1.140 67 D CA -0.591 53.403 54.000 -0.010 0.000 0.855 67 D CB 1.003 41.803 40.800 0.001 0.000 1.267 67 D HN 0.025 nan 8.370 nan 0.000 0.532 68 M N 1.941 121.533 119.600 -0.013 0.000 2.086 68 M HA -0.141 4.340 4.480 0.001 0.000 0.261 68 M C 1.776 178.177 176.300 0.168 0.000 1.067 68 M CA 1.226 56.513 55.300 -0.021 0.000 1.116 68 M CB -0.075 32.392 32.600 -0.222 0.000 1.348 68 M HN 0.370 nan 8.290 nan 0.000 0.407 69 V N 0.061 120.085 119.914 0.183 0.000 2.295 69 V HA -0.262 3.859 4.120 0.001 0.000 0.246 69 V C 2.347 178.522 176.094 0.136 0.000 1.049 69 V CA 2.337 64.748 62.300 0.185 0.000 1.024 69 V CB -1.095 30.799 31.823 0.119 0.000 0.648 69 V HN 0.520 nan 8.190 nan 0.000 0.447 70 T N 0.342 114.944 114.554 0.080 0.000 2.684 70 T HA -0.156 4.195 4.350 0.001 0.000 0.267 70 T C 1.887 176.611 174.700 0.040 0.000 1.036 70 T CA 1.698 63.828 62.100 0.049 0.000 1.148 70 T CB -0.715 68.163 68.868 0.016 0.000 0.863 70 T HN 0.629 nan 8.240 nan 0.000 0.436 71 G N 0.909 109.723 108.800 0.024 0.000 2.402 71 G HA2 -0.000 3.960 3.960 0.001 0.000 0.216 71 G HA3 -0.000 3.960 3.960 0.001 0.000 0.216 71 G C 1.835 176.717 174.900 -0.031 0.000 1.162 71 G CA 0.866 45.948 45.100 -0.031 0.000 0.777 71 G HN 0.583 nan 8.290 nan 0.000 0.539 72 A N 0.133 123.026 122.820 0.121 0.000 1.898 72 A HA 0.097 4.418 4.320 0.001 0.000 0.216 72 A C 2.600 180.412 177.584 0.379 0.000 1.181 72 A CA 1.799 54.011 52.037 0.293 0.000 0.620 72 A CB -0.610 18.674 19.000 0.473 0.000 0.819 72 A HN 0.245 nan 8.150 nan 0.000 0.442 73 V N -0.139 119.942 119.914 0.279 0.000 2.307 73 V HA -0.227 3.894 4.120 0.001 0.000 0.245 73 V C 3.057 179.228 176.094 0.129 0.000 1.045 73 V CA 1.905 64.341 62.300 0.227 0.000 1.024 73 V CB -1.248 30.669 31.823 0.156 0.000 0.651 73 V HN 0.611 nan 8.190 nan 0.000 0.449 74 A N -0.210 122.652 122.820 0.071 0.000 1.877 74 A HA -0.153 4.167 4.320 0.001 0.000 0.216 74 A C 2.212 179.829 177.584 0.056 0.000 1.186 74 A CA 1.820 53.881 52.037 0.039 0.000 0.620 74 A CB -0.552 18.441 19.000 -0.011 0.000 0.822 74 A HN 0.497 nan 8.150 nan 0.000 0.443 75 L N -0.923 120.281 121.223 -0.031 0.000 2.093 75 L HA -0.144 4.197 4.340 0.001 0.000 0.208 75 L C 3.063 180.074 176.870 0.234 0.000 1.085 75 L CA 0.873 55.686 54.840 -0.045 0.000 0.755 75 L CB -0.497 41.224 42.059 -0.562 0.000 0.904 75 L HN 0.444 nan 8.230 nan 0.000 0.435 76 A N -0.295 122.679 122.820 0.257 0.000 1.898 76 A HA -0.171 4.150 4.320 0.001 0.000 0.216 76 A C 2.212 179.933 177.584 0.228 0.000 1.181 76 A CA 1.304 53.479 52.037 0.230 0.000 0.620 76 A CB -0.281 18.679 19.000 -0.068 0.000 0.819 76 A HN 0.322 nan 8.150 nan 0.000 0.442 77 E N -0.829 119.452 120.200 0.136 0.000 2.077 77 E HA -0.179 4.172 4.350 0.001 0.000 0.193 77 E C 1.758 178.454 176.600 0.159 0.000 0.989 77 E CA 1.135 57.584 56.400 0.082 0.000 0.800 77 E CB -0.550 29.175 29.700 0.041 0.000 0.746 77 E HN 0.703 nan 8.360 nan 0.000 0.452 78 F N 2.253 122.244 119.950 0.067 0.000 2.095 78 F HA -0.243 4.284 4.527 0.001 0.000 0.298 78 F C 2.329 178.188 175.800 0.098 0.000 1.104 78 F CA 2.065 60.106 58.000 0.069 0.000 1.232 78 F CB -0.462 38.569 39.000 0.052 0.000 0.987 78 F HN -0.077 nan 8.300 nan 0.000 0.475 79 T N -0.546 114.151 114.554 0.238 0.000 2.788 79 T HA -0.203 4.148 4.350 0.001 0.000 0.268 79 T C 1.815 176.500 174.700 -0.025 0.000 1.044 79 T CA 1.617 63.782 62.100 0.109 0.000 1.139 79 T CB -0.626 68.371 68.868 0.215 0.000 0.867 79 T HN 0.477 nan 8.240 nan 0.000 0.454 80 H N 0.171 119.203 119.070 -0.062 0.000 2.352 80 H HA -0.040 4.517 4.556 0.001 0.000 0.299 80 H C 2.409 177.681 175.328 -0.093 0.000 1.097 80 H CA 1.363 57.365 56.048 -0.075 0.000 1.311 80 H CB -0.157 29.567 29.762 -0.063 0.000 1.377 80 H HN 0.208 nan 8.280 nan 0.000 0.504 81 V N 1.239 121.139 119.914 -0.023 0.000 2.307 81 V HA -0.214 3.907 4.120 0.001 0.000 0.245 81 V C 2.611 178.620 176.094 -0.142 0.000 1.045 81 V CA 1.071 63.315 62.300 -0.095 0.000 1.024 81 V CB -0.301 31.438 31.823 -0.140 0.000 0.651 81 V HN 0.300 nan 8.190 nan 0.000 0.449 82 I N 0.887 121.311 120.570 -0.243 0.000 2.179 82 I HA -0.189 3.982 4.170 0.001 0.000 0.242 82 I C 2.697 178.840 176.117 0.043 0.000 1.088 82 I CA 2.010 63.219 61.300 -0.153 0.000 1.357 82 I CB -1.659 36.198 38.000 -0.238 0.000 1.051 82 I HN 0.311 nan 8.210 nan 0.000 0.409 83 A N 0.791 123.615 122.820 0.007 0.000 2.019 83 A HA -0.045 4.276 4.320 0.001 0.000 0.219 83 A C 2.480 180.097 177.584 0.055 0.000 1.164 83 A CA 1.520 53.590 52.037 0.055 0.000 0.644 83 A CB -0.635 18.320 19.000 -0.076 0.000 0.805 83 A HN 0.417 nan 8.150 nan 0.000 0.449 84 A N -0.606 122.211 122.820 -0.005 0.000 2.125 84 A HA -0.086 4.235 4.320 0.001 0.000 0.219 84 A C 1.769 179.335 177.584 -0.029 0.000 1.156 84 A CA 1.458 53.484 52.037 -0.018 0.000 0.671 84 A CB -0.165 18.819 19.000 -0.026 0.000 0.794 84 A HN 0.284 nan 8.150 nan 0.000 0.459 85 K N -1.122 119.252 120.400 -0.043 0.000 2.374 85 K HA 0.206 4.526 4.320 0.001 0.000 0.196 85 K C -0.977 175.451 176.600 -0.287 0.000 1.023 85 K CA 0.107 56.293 56.287 -0.169 0.000 1.103 85 K CB -0.089 32.267 32.500 -0.241 0.000 0.848 85 K HN 0.569 nan 8.250 nan 0.000 0.528 86 Y N 1.004 121.247 120.300 -0.096 0.000 2.429 86 Y HA 0.235 4.786 4.550 0.001 0.000 0.342 86 Y C -1.768 174.036 175.900 -0.159 0.000 1.004 86 Y CA -2.443 55.591 58.100 -0.110 0.000 1.075 86 Y CB 1.733 40.153 38.460 -0.067 0.000 1.214 86 Y HN -0.111 nan 8.280 nan 0.000 0.455 87 P HA 0.071 nan 4.420 nan 0.000 0.244 87 P C -0.788 176.453 177.300 -0.098 0.000 1.632 87 P CA 0.292 63.175 63.100 -0.362 0.000 0.944 87 P CB -0.144 30.969 31.700 -0.979 0.000 1.569 88 V N -3.461 116.453 119.914 -0.000 0.000 3.102 88 V HA 0.595 4.716 4.120 0.001 0.000 0.312 88 V C -0.618 175.458 176.094 -0.031 0.000 1.135 88 V CA -1.264 61.033 62.300 -0.004 0.000 1.022 88 V CB 2.242 34.071 31.823 0.009 0.000 1.056 88 V HN -0.137 nan 8.190 nan 0.000 0.436 89 N N 0.945 119.596 118.700 -0.081 0.000 2.455 89 N HA 0.586 5.327 4.740 0.001 0.000 0.280 89 N C -1.064 174.322 175.510 -0.207 0.000 1.055 89 N CA -0.194 52.778 53.050 -0.129 0.000 0.961 89 N CB 2.017 40.424 38.487 -0.134 0.000 1.121 89 N HN 0.634 nan 8.380 nan 0.000 0.476 90 V N 1.395 121.189 119.914 -0.200 0.000 2.407 90 V HA 0.518 4.639 4.120 0.001 0.000 0.291 90 V C 0.076 175.983 176.094 -0.313 0.000 1.018 90 V CA -0.935 61.236 62.300 -0.215 0.000 0.842 90 V CB 1.198 32.963 31.823 -0.097 0.000 0.996 90 V HN 0.740 nan 8.190 nan 0.000 0.426 91 A N 5.844 128.412 122.820 -0.419 0.000 2.306 91 A HA 0.877 5.198 4.320 0.001 0.000 0.314 91 A C -0.689 176.652 177.584 -0.406 0.000 1.164 91 A CA -0.497 51.189 52.037 -0.584 0.000 0.822 91 A CB 0.720 19.035 19.000 -1.141 0.000 1.130 91 A HN 0.808 nan 8.150 nan 0.000 0.496 92 L N 1.927 122.931 121.223 -0.366 0.000 2.295 92 L HA 0.519 4.860 4.340 0.001 0.000 0.285 92 L C -0.233 176.672 176.870 0.059 0.000 1.035 92 L CA -0.370 54.331 54.840 -0.231 0.000 0.806 92 L CB 1.519 43.319 42.059 -0.432 0.000 1.214 92 L HN 0.953 nan 8.230 nan 0.000 0.426 93 H N 0.859 119.947 119.070 0.031 0.000 2.851 93 H HA 0.549 5.105 4.556 0.001 0.000 0.372 93 H C -0.903 174.463 175.328 0.063 0.000 1.158 93 H CA -0.594 55.489 56.048 0.059 0.000 1.159 93 H CB 1.920 31.686 29.762 0.007 0.000 1.757 93 H HN 0.575 nan 8.280 nan 0.000 0.546 94 T N 1.526 115.766 114.554 -0.524 0.000 2.859 94 T HA 0.348 4.698 4.350 0.001 0.000 0.281 94 T C -0.109 174.375 174.700 -0.359 0.000 1.005 94 T CA -0.969 60.953 62.100 -0.296 0.000 1.025 94 T CB 1.783 70.442 68.868 -0.349 0.000 0.977 94 T HN 0.517 nan 8.240 nan 0.000 0.458 95 D N -0.219 120.222 120.400 0.067 0.000 2.506 95 D HA 0.157 4.798 4.640 0.001 0.000 0.272 95 D C 0.260 176.691 176.300 0.217 0.000 1.214 95 D CA -0.624 53.468 54.000 0.154 0.000 1.067 95 D CB 0.414 41.366 40.800 0.253 0.000 1.117 95 D HN 0.638 nan 8.370 nan 0.000 0.578 96 H N -0.141 119.076 119.070 0.245 0.000 3.103 96 H HA -0.150 4.407 4.556 0.001 0.000 0.245 96 H C -0.149 175.286 175.328 0.179 0.000 0.777 96 H CA 0.490 56.643 56.048 0.175 0.000 1.463 96 H CB -0.409 29.420 29.762 0.112 0.000 1.332 96 H HN 0.099 nan 8.280 nan 0.000 0.489 97 C N 8.271 127.750 119.300 0.298 0.000 2.321 97 C HA 0.352 4.813 4.460 0.001 0.000 0.323 97 C C -2.046 173.142 174.990 0.329 0.000 1.191 97 C CA -1.658 57.553 59.018 0.322 0.000 1.455 97 C CB 0.446 28.414 27.740 0.381 0.000 2.083 97 C HN 0.607 nan 8.230 nan 0.000 0.442 98 P HA 0.186 nan 4.420 nan 0.000 0.277 98 P C 0.483 178.029 177.300 0.409 0.000 1.271 98 P CA -0.139 63.107 63.100 0.243 0.000 0.795 98 P CB 0.856 32.628 31.700 0.120 0.000 1.101 99 K N 0.479 121.153 120.400 0.457 0.000 2.074 99 K HA -0.206 4.115 4.320 0.001 0.000 0.209 99 K C 1.260 177.961 176.600 0.169 0.000 1.048 99 K CA 2.320 58.829 56.287 0.370 0.000 0.926 99 K CB -0.524 32.161 32.500 0.309 0.000 0.713 99 K HN 0.475 nan 8.250 nan 0.000 0.444 100 D N -0.243 120.236 120.400 0.133 0.000 2.363 100 D HA -0.104 4.537 4.640 0.001 0.000 0.226 100 D C 0.770 177.112 176.300 0.071 0.000 1.020 100 D CA 0.839 54.885 54.000 0.078 0.000 0.892 100 D CB 0.135 40.968 40.800 0.056 0.000 0.900 100 D HN 0.242 nan 8.370 nan 0.000 0.531 101 K N -0.343 120.119 120.400 0.104 0.000 2.374 101 K HA 0.273 4.593 4.320 0.001 0.000 0.202 101 K C 1.897 178.570 176.600 0.122 0.000 1.040 101 K CA -0.250 56.097 56.287 0.099 0.000 1.085 101 K CB 0.643 33.200 32.500 0.094 0.000 0.873 101 K HN 0.055 nan 8.250 nan 0.000 0.539 102 L N 1.338 122.622 121.223 0.103 0.000 2.042 102 L HA -0.241 4.100 4.340 0.001 0.000 0.210 102 L C 1.359 178.232 176.870 0.005 0.000 1.076 102 L CA 1.319 56.184 54.840 0.040 0.000 0.749 102 L CB -0.257 41.764 42.059 -0.063 0.000 0.893 102 L HN 0.184 nan 8.230 nan 0.000 0.432 103 D N -0.903 119.500 120.400 0.005 0.000 2.312 103 D HA -0.086 4.555 4.640 0.001 0.000 0.211 103 D C 1.853 178.163 176.300 0.016 0.000 0.964 103 D CA 1.305 55.302 54.000 -0.005 0.000 0.877 103 D CB 0.131 40.927 40.800 -0.007 0.000 0.924 103 D HN 0.374 nan 8.370 nan 0.000 0.515 104 S N -2.265 113.465 115.700 0.050 0.000 2.650 104 S HA 0.193 4.664 4.470 0.001 0.000 0.240 104 S C 0.827 175.520 174.600 0.155 0.000 1.007 104 S CA -0.690 57.551 58.200 0.069 0.000 0.984 104 S CB 0.264 63.491 63.200 0.046 0.000 0.910 104 S HN 0.363 nan 8.310 nan 0.000 0.509 105 Y N -0.204 120.070 120.300 -0.043 0.000 3.141 105 Y HA 0.264 4.814 4.550 0.001 0.000 0.143 105 Y C 1.747 177.560 175.900 -0.146 0.000 0.894 105 Y CA -0.058 58.002 58.100 -0.066 0.000 1.894 105 Y CB -0.089 38.351 38.460 -0.033 0.000 1.324 105 Y HN 0.003 nan 8.280 nan 0.000 0.280 106 V N 2.281 122.076 119.914 -0.198 0.000 2.295 106 V HA -0.268 3.853 4.120 0.001 0.000 0.246 106 V C 2.095 177.969 176.094 -0.368 0.000 1.049 106 V CA 2.348 64.370 62.300 -0.463 0.000 1.024 106 V CB -0.666 30.988 31.823 -0.280 0.000 0.648 106 V HN 0.377 nan 8.190 nan 0.000 0.447 107 R N 0.146 120.532 120.500 -0.190 0.000 2.073 107 R HA -0.114 4.226 4.340 0.001 0.000 0.234 107 R C 0.108 176.338 176.300 -0.117 0.000 1.134 107 R CA 1.895 57.910 56.100 -0.142 0.000 0.952 107 R CB -1.808 28.433 30.300 -0.098 0.000 0.850 107 R HN 0.487 nan 8.270 nan 0.000 0.433 108 P HA -0.125 nan 4.420 nan 0.000 0.217 108 P C 1.281 178.543 177.300 -0.064 0.000 1.150 108 P CA 1.236 64.305 63.100 -0.052 0.000 0.832 108 P CB -0.064 31.628 31.700 -0.015 0.000 0.787 109 L N -1.447 119.684 121.223 -0.153 0.000 2.056 109 L HA -0.127 4.214 4.340 0.001 0.000 0.207 109 L C 2.586 179.421 176.870 -0.057 0.000 1.078 109 L CA 1.115 55.874 54.840 -0.135 0.000 0.749 109 L CB -0.948 40.889 42.059 -0.371 0.000 0.901 109 L HN -0.075 nan 8.230 nan 0.000 0.433 110 L N -0.315 120.808 121.223 -0.167 0.000 2.042 110 L HA -0.239 4.102 4.340 0.001 0.000 0.210 110 L C 2.860 179.740 176.870 0.017 0.000 1.076 110 L CA 1.297 56.118 54.840 -0.031 0.000 0.749 110 L CB -0.647 41.367 42.059 -0.074 0.000 0.893 110 L HN 0.266 nan 8.230 nan 0.000 0.432 111 A N 0.044 122.858 122.820 -0.010 0.000 1.933 111 A HA -0.177 4.143 4.320 0.001 0.000 0.218 111 A C 2.189 179.791 177.584 0.029 0.000 1.175 111 A CA 1.429 53.471 52.037 0.007 0.000 0.628 111 A CB -0.622 18.374 19.000 -0.006 0.000 0.814 111 A HN 0.360 nan 8.150 nan 0.000 0.444 112 I N -0.400 120.195 120.570 0.041 0.000 2.163 112 I HA -0.241 3.930 4.170 0.001 0.000 0.243 112 I C 2.681 178.843 176.117 0.074 0.000 1.085 112 I CA 1.571 62.907 61.300 0.060 0.000 1.347 112 I CB -0.234 37.816 38.000 0.083 0.000 1.044 112 I HN 0.229 nan 8.210 nan 0.000 0.408 113 S N 0.426 116.190 115.700 0.107 0.000 2.383 113 S HA -0.093 4.377 4.470 0.001 0.000 0.227 113 S C 2.229 176.878 174.600 0.080 0.000 1.026 113 S CA 1.140 59.408 58.200 0.114 0.000 0.981 113 S CB -0.267 63.038 63.200 0.175 0.000 0.818 113 S HN 0.529 nan 8.310 nan 0.000 0.472 114 A N 1.331 124.191 122.820 0.068 0.000 1.940 114 A HA -0.174 4.147 4.320 0.001 0.000 0.219 114 A C 2.119 179.727 177.584 0.039 0.000 1.176 114 A CA 1.470 53.537 52.037 0.050 0.000 0.631 114 A CB -0.599 18.423 19.000 0.038 0.000 0.814 114 A HN 0.426 nan 8.150 nan 0.000 0.446 115 Q N 0.002 119.824 119.800 0.036 0.000 2.079 115 Q HA -0.161 4.180 4.340 0.001 0.000 0.200 115 Q C 2.246 178.263 176.000 0.027 0.000 0.974 115 Q CA 1.588 57.408 55.803 0.027 0.000 0.840 115 Q CB -0.195 28.557 28.738 0.024 0.000 0.898 115 Q HN 0.736 nan 8.270 nan 0.000 0.430 116 R N -0.662 119.858 120.500 0.033 0.000 2.073 116 R HA -0.089 4.252 4.340 0.001 0.000 0.234 116 R C 2.448 178.767 176.300 0.031 0.000 1.134 116 R CA 1.479 57.596 56.100 0.028 0.000 0.952 116 R CB -0.273 30.045 30.300 0.030 0.000 0.850 116 R HN 0.089 nan 8.270 nan 0.000 0.433 117 V N 1.057 120.994 119.914 0.039 0.000 2.427 117 V HA -0.241 3.880 4.120 0.001 0.000 0.248 117 V C 2.438 178.551 176.094 0.031 0.000 1.051 117 V CA 2.057 64.380 62.300 0.039 0.000 1.048 117 V CB -0.418 31.434 31.823 0.048 0.000 0.666 117 V HN 0.490 nan 8.190 nan 0.000 0.456 118 S N -0.196 115.521 115.700 0.028 0.000 2.419 118 S HA -0.178 4.293 4.470 0.001 0.000 0.233 118 S C 1.669 176.281 174.600 0.019 0.000 1.016 118 S CA 1.000 59.214 58.200 0.023 0.000 0.974 118 S CB -0.261 62.952 63.200 0.021 0.000 0.786 118 S HN 0.462 nan 8.310 nan 0.000 0.492 119 K N 0.819 121.230 120.400 0.019 0.000 2.417 119 K HA 0.328 4.648 4.320 0.001 0.000 0.196 119 K C 1.297 177.907 176.600 0.016 0.000 1.023 119 K CA 0.504 56.800 56.287 0.016 0.000 1.122 119 K CB -0.231 32.277 32.500 0.014 0.000 0.850 119 K HN 0.604 nan 8.250 nan 0.000 0.521 120 G N 0.413 109.225 108.800 0.020 0.000 2.157 120 G HA2 -0.212 3.749 3.960 0.001 0.000 0.239 120 G HA3 -0.212 3.749 3.960 0.001 0.000 0.239 120 G C 0.499 175.413 174.900 0.022 0.000 0.982 120 G CA 0.013 45.125 45.100 0.020 0.000 0.650 120 G HN 0.551 nan 8.290 nan 0.000 0.527 121 G N -0.839 107.976 108.800 0.024 0.000 2.568 121 G HA2 0.591 4.552 3.960 0.001 0.000 0.293 121 G HA3 0.591 4.552 3.960 0.001 0.000 0.293 121 G C -0.295 174.627 174.900 0.036 0.000 1.347 121 G CA -0.515 44.601 45.100 0.027 0.000 1.039 121 G HN 0.238 nan 8.290 nan 0.000 0.523 122 N N 0.368 119.093 118.700 0.042 0.000 2.443 122 N HA 0.489 5.230 4.740 0.001 0.000 0.293 122 N C -2.477 173.072 175.510 0.065 0.000 1.159 122 N CA -1.260 51.823 53.050 0.054 0.000 0.904 122 N CB 1.969 40.489 38.487 0.056 0.000 1.214 122 N HN 0.196 nan 8.380 nan 0.000 0.513 123 P HA 0.001 nan 4.420 nan 0.000 0.270 123 P C 0.998 178.362 177.300 0.107 0.000 1.223 123 P CA -0.368 62.792 63.100 0.101 0.000 0.785 123 P CB 1.033 32.805 31.700 0.120 0.000 0.923 124 L N 1.765 123.059 121.223 0.119 0.000 2.027 124 L HA 0.103 4.444 4.340 0.001 0.000 0.206 124 L C 0.685 177.551 176.870 -0.007 0.000 1.074 124 L CA 1.734 56.609 54.840 0.059 0.000 0.745 124 L CB -0.647 41.471 42.059 0.098 0.000 0.898 124 L HN 0.194 nan 8.230 nan 0.000 0.433 125 F N -1.390 118.601 119.950 0.068 0.000 2.470 125 F HA 0.368 4.896 4.527 0.001 0.000 0.329 125 F C 1.172 176.894 175.800 -0.130 0.000 1.072 125 F CA -0.494 57.460 58.000 -0.076 0.000 0.989 125 F CB 1.348 40.188 39.000 -0.268 0.000 1.193 125 F HN -0.198 nan 8.300 nan 0.000 0.481 126 Q N 0.241 120.030 119.800 -0.019 0.000 2.378 126 Q HA 0.199 4.540 4.340 0.001 0.000 0.216 126 Q C -0.509 175.580 176.000 0.150 0.000 0.892 126 Q CA 0.052 55.843 55.803 -0.020 0.000 0.931 126 Q CB 0.651 29.215 28.738 -0.291 0.000 1.086 126 Q HN 0.571 nan 8.270 nan 0.000 0.528 127 S N -0.771 114.989 115.700 0.101 0.000 2.550 127 S HA 0.615 5.086 4.470 0.001 0.000 0.270 127 S C -1.197 173.317 174.600 -0.143 0.000 1.145 127 S CA -1.052 57.275 58.200 0.211 0.000 0.852 127 S CB 1.626 65.172 63.200 0.578 0.000 1.119 127 S HN 0.074 nan 8.310 nan 0.000 0.465 128 H N 0.945 120.083 119.070 0.114 0.000 2.717 128 H HA 0.453 5.010 4.556 0.001 0.000 0.366 128 H C -1.111 174.217 175.328 0.001 0.000 1.132 128 H CA -0.605 55.367 56.048 -0.126 0.000 1.180 128 H CB 1.924 31.617 29.762 -0.114 0.000 1.678 128 H HN 0.711 nan 8.280 nan 0.000 0.537 129 M N 3.591 123.212 119.600 0.034 0.000 2.157 129 M HA 0.157 4.637 4.480 0.001 0.000 0.354 129 M C -0.822 175.639 176.300 0.269 0.000 1.170 129 M CA -0.567 54.845 55.300 0.187 0.000 1.060 129 M CB 1.360 34.051 32.600 0.152 0.000 1.615 129 M HN 0.622 nan 8.290 nan 0.000 0.460 130 W N 7.458 128.817 121.300 0.098 0.000 2.308 130 W HA 0.274 4.935 4.660 0.002 0.000 0.311 130 W C -1.389 175.183 176.519 0.089 0.000 1.088 130 W CA -0.685 56.707 57.345 0.078 0.000 1.309 130 W CB 0.813 30.310 29.460 0.061 0.000 1.229 130 W HN 0.588 nan 8.180 nan 0.000 0.427 131 D N 4.673 124.916 120.400 -0.261 0.000 2.485 131 D HA 0.260 4.901 4.640 0.001 0.000 0.221 131 D C 0.799 176.473 176.300 -1.043 0.000 1.112 131 D CA -0.319 53.382 54.000 -0.499 0.000 0.911 131 D CB 0.981 41.758 40.800 -0.038 0.000 1.019 131 D HN 0.580 nan 8.370 nan 0.000 0.516 132 G N 1.602 109.466 108.800 -1.560 0.000 3.434 132 G HA2 -0.032 3.929 3.960 0.001 0.000 0.258 132 G HA3 -0.032 3.929 3.960 0.001 0.000 0.258 132 G C 1.288 175.912 174.900 -0.459 0.000 1.128 132 G CA 0.206 44.568 45.100 -1.230 0.000 0.792 132 G HN 0.427 nan 8.290 nan 0.000 0.539 133 S N 0.000 115.485 115.700 -0.359 0.000 2.442 133 S HA 0.078 4.549 4.470 0.001 0.000 0.236 133 S C 2.247 176.766 174.600 -0.134 0.000 1.007 133 S CA 1.032 59.110 58.200 -0.204 0.000 0.965 133 S CB 0.015 63.116 63.200 -0.164 0.000 0.773 133 S HN 0.408 nan 8.310 nan 0.000 0.504 134 A N 1.108 123.856 122.820 -0.120 0.000 2.208 134 A HA 0.496 4.816 4.320 0.001 0.000 0.209 134 A C 1.015 178.580 177.584 -0.032 0.000 1.161 134 A CA 0.406 52.404 52.037 -0.064 0.000 0.782 134 A CB -0.462 18.511 19.000 -0.044 0.000 0.816 134 A HN 0.839 nan 8.150 nan 0.000 0.477 135 V N -4.103 115.796 119.914 -0.026 0.000 2.994 135 V HA 0.657 4.778 4.120 0.001 0.000 0.318 135 V C -3.099 172.999 176.094 0.006 0.000 1.085 135 V CA -2.881 59.431 62.300 0.020 0.000 0.998 135 V CB 1.011 32.888 31.823 0.091 0.000 1.063 135 V HN 0.049 nan 8.190 nan 0.000 0.447 136 P HA 0.179 nan 4.420 nan 0.000 0.267 136 P C 0.754 178.063 177.300 0.015 0.000 1.200 136 P CA -0.039 63.066 63.100 0.008 0.000 0.772 136 P CB 0.452 32.161 31.700 0.014 0.000 0.855 137 I N 2.058 122.626 120.570 -0.002 0.000 2.194 137 I HA -0.279 3.892 4.170 0.001 0.000 0.246 137 I C 1.357 177.491 176.117 0.028 0.000 1.093 137 I CA 1.936 63.236 61.300 -0.002 0.000 1.355 137 I CB -0.481 37.507 38.000 -0.021 0.000 1.046 137 I HN 0.289 nan 8.210 nan 0.000 0.413 138 D N 0.051 120.468 120.400 0.028 0.000 2.144 138 D HA -0.231 4.410 4.640 0.001 0.000 0.200 138 D C 2.041 178.374 176.300 0.055 0.000 0.978 138 D CA 1.422 55.444 54.000 0.036 0.000 0.833 138 D CB -0.198 40.617 40.800 0.025 0.000 0.961 138 D HN 0.593 nan 8.370 nan 0.000 0.470 139 E N 0.634 120.874 120.200 0.067 0.000 2.072 139 E HA -0.194 4.157 4.350 0.001 0.000 0.191 139 E C 1.935 178.642 176.600 0.179 0.000 0.985 139 E CA 0.635 57.093 56.400 0.096 0.000 0.801 139 E CB 0.087 29.843 29.700 0.093 0.000 0.750 139 E HN -0.017 nan 8.360 nan 0.000 0.452 140 N N 0.978 119.799 118.700 0.203 0.000 2.036 140 N HA -0.198 4.543 4.740 0.001 0.000 0.195 140 N C 1.898 177.624 175.510 0.360 0.000 1.037 140 N CA 1.483 54.728 53.050 0.324 0.000 0.855 140 N CB -0.372 38.168 38.487 0.088 0.000 1.033 140 N HN 0.239 nan 8.380 nan 0.000 0.423 141 L N -0.167 121.160 121.223 0.174 0.000 2.313 141 L HA 0.059 4.400 4.340 0.001 0.000 0.214 141 L C 2.413 179.332 176.870 0.082 0.000 1.119 141 L CA 0.705 55.617 54.840 0.120 0.000 0.809 141 L CB -0.388 41.705 42.059 0.056 0.000 0.933 141 L HN 0.171 nan 8.230 nan 0.000 0.449 142 A N 0.710 123.572 122.820 0.070 0.000 1.873 142 A HA -0.163 4.158 4.320 0.001 0.000 0.215 142 A C 2.189 179.761 177.584 -0.020 0.000 1.186 142 A CA 1.409 53.457 52.037 0.019 0.000 0.616 142 A CB -0.553 18.456 19.000 0.015 0.000 0.823 142 A HN 0.307 nan 8.150 nan 0.000 0.442 143 I N -0.157 120.398 120.570 -0.025 0.000 2.226 143 I HA -0.276 3.894 4.170 0.001 0.000 0.245 143 I C 2.960 178.920 176.117 -0.261 0.000 1.100 143 I CA 1.010 62.168 61.300 -0.237 0.000 1.374 143 I CB -0.337 37.370 38.000 -0.489 0.000 1.057 143 I HN 0.361 nan 8.210 nan 0.000 0.413 144 A N 0.053 122.877 122.820 0.006 0.000 1.902 144 A HA -0.297 4.023 4.320 0.001 0.000 0.217 144 A C 2.326 179.912 177.584 0.004 0.000 1.181 144 A CA 1.906 54.008 52.037 0.108 0.000 0.623 144 A CB -0.719 18.446 19.000 0.275 0.000 0.818 144 A HN 0.509 nan 8.150 nan 0.000 0.443 145 Q N -0.191 119.599 119.800 -0.017 0.000 2.084 145 Q HA -0.267 4.074 4.340 0.001 0.000 0.202 145 Q C 1.974 177.949 176.000 -0.041 0.000 0.978 145 Q CA 2.104 57.886 55.803 -0.036 0.000 0.844 145 Q CB -0.132 28.581 28.738 -0.042 0.000 0.898 145 Q HN 0.866 nan 8.270 nan 0.000 0.426 146 E N 0.119 120.280 120.200 -0.065 0.000 2.107 146 E HA -0.164 4.187 4.350 0.001 0.000 0.191 146 E C 1.898 178.457 176.600 -0.069 0.000 0.982 146 E CA 1.127 57.486 56.400 -0.069 0.000 0.809 146 E CB -0.626 29.022 29.700 -0.087 0.000 0.756 146 E HN 0.387 nan 8.360 nan 0.000 0.459 147 L N -0.086 121.076 121.223 -0.102 0.000 2.141 147 L HA -0.067 4.274 4.340 0.001 0.000 0.209 147 L C 2.386 179.263 176.870 0.011 0.000 1.094 147 L CA 0.623 55.418 54.840 -0.075 0.000 0.763 147 L CB -0.368 41.612 42.059 -0.133 0.000 0.908 147 L HN 0.212 nan 8.230 nan 0.000 0.437 148 L N 0.329 121.571 121.223 0.031 0.000 2.046 148 L HA -0.225 4.116 4.340 0.001 0.000 0.208 148 L C 2.555 179.470 176.870 0.075 0.000 1.077 148 L CA 1.797 56.685 54.840 0.080 0.000 0.747 148 L CB -0.585 41.521 42.059 0.078 0.000 0.896 148 L HN 0.134 nan 8.230 nan 0.000 0.432 149 K N -0.710 119.716 120.400 0.043 0.000 2.026 149 K HA -0.185 4.136 4.320 0.001 0.000 0.208 149 K C 1.972 178.598 176.600 0.043 0.000 1.048 149 K CA 1.465 57.778 56.287 0.043 0.000 0.929 149 K CB -0.248 32.263 32.500 0.018 0.000 0.713 149 K HN 0.438 nan 8.250 nan 0.000 0.439 150 A N 0.957 123.794 122.820 0.027 0.000 1.898 150 A HA -0.071 4.250 4.320 0.001 0.000 0.216 150 A C 2.314 179.932 177.584 0.057 0.000 1.181 150 A CA 1.807 53.860 52.037 0.027 0.000 0.620 150 A CB -0.758 18.242 19.000 -0.000 0.000 0.819 150 A HN 0.496 nan 8.150 nan 0.000 0.442 151 A N -0.041 122.826 122.820 0.078 0.000 1.858 151 A HA 0.166 4.487 4.320 0.001 0.000 0.216 151 A C 2.535 180.188 177.584 0.115 0.000 1.190 151 A CA 2.155 54.264 52.037 0.121 0.000 0.617 151 A CB -1.144 17.948 19.000 0.154 0.000 0.827 151 A HN 1.091 nan 8.150 nan 0.000 0.443 152 A N -0.156 122.728 122.820 0.107 0.000 1.940 152 A HA 0.120 4.441 4.320 0.001 0.000 0.219 152 A C 2.453 180.086 177.584 0.081 0.000 1.176 152 A CA 2.153 54.249 52.037 0.099 0.000 0.631 152 A CB -0.975 18.086 19.000 0.103 0.000 0.814 152 A HN 1.133 nan 8.150 nan 0.000 0.446 153 A N -0.695 122.168 122.820 0.071 0.000 2.015 153 A HA 0.278 4.599 4.320 0.001 0.000 0.219 153 A C 2.069 179.690 177.584 0.061 0.000 1.163 153 A CA 1.653 53.725 52.037 0.058 0.000 0.646 153 A CB -0.550 18.479 19.000 0.047 0.000 0.806 153 A HN 1.117 nan 8.150 nan 0.000 0.448 154 A N -1.155 121.710 122.820 0.075 0.000 2.379 154 A HA 0.412 4.732 4.320 0.001 0.000 0.236 154 A C 0.760 178.400 177.584 0.094 0.000 1.272 154 A CA 0.355 52.442 52.037 0.083 0.000 0.886 154 A CB -0.429 18.629 19.000 0.098 0.000 0.962 154 A HN 0.441 nan 8.150 nan 0.000 0.504 155 K N -0.762 119.692 120.400 0.090 0.000 3.117 155 K HA -0.155 4.166 4.320 0.001 0.000 0.269 155 K C -0.732 175.939 176.600 0.118 0.000 1.098 155 K CA 0.919 57.262 56.287 0.093 0.000 0.785 155 K CB -1.914 30.634 32.500 0.079 0.000 1.242 155 K HN 0.586 nan 8.250 nan 0.000 0.491 156 I N 1.053 121.703 120.570 0.134 0.000 2.509 156 I HA 0.384 4.555 4.170 0.001 0.000 0.293 156 I C 0.523 176.744 176.117 0.173 0.000 1.020 156 I CA -1.131 60.265 61.300 0.161 0.000 1.088 156 I CB 1.715 39.821 38.000 0.177 0.000 1.267 156 I HN 0.012 nan 8.210 nan 0.000 0.430 157 I N 5.782 126.473 120.570 0.202 0.000 2.428 157 I HA 0.192 4.363 4.170 0.001 0.000 0.289 157 I C -0.424 175.837 176.117 0.240 0.000 1.019 157 I CA -0.530 60.884 61.300 0.189 0.000 1.351 157 I CB 1.395 39.462 38.000 0.113 0.000 1.412 157 I HN 0.312 nan 8.210 nan 0.000 0.513 158 L N 7.010 128.387 121.223 0.257 0.000 2.289 158 L HA 0.351 4.692 4.340 0.001 0.000 0.285 158 L C -0.064 177.006 176.870 0.334 0.000 1.049 158 L CA 0.098 55.114 54.840 0.294 0.000 0.804 158 L CB 1.188 43.410 42.059 0.271 0.000 1.195 158 L HN 0.568 nan 8.230 nan 0.000 0.428 159 E N 5.314 125.726 120.200 0.354 0.000 2.191 159 E HA 0.549 4.900 4.350 0.001 0.000 0.278 159 E C -1.000 175.777 176.600 0.295 0.000 0.972 159 E CA -0.669 55.938 56.400 0.345 0.000 0.804 159 E CB 1.192 31.136 29.700 0.407 0.000 1.110 159 E HN 0.645 nan 8.360 nan 0.000 0.394 160 I N -0.095 120.621 120.570 0.245 0.000 3.108 160 I HA 0.645 4.816 4.170 0.001 0.000 0.312 160 I C -0.915 175.218 176.117 0.026 0.000 1.095 160 I CA -0.956 60.408 61.300 0.107 0.000 1.000 160 I CB 2.156 40.229 38.000 0.121 0.000 1.229 160 I HN 0.502 nan 8.210 nan 0.000 0.454 161 E N 3.533 123.657 120.200 -0.128 0.000 2.275 161 E HA 0.596 4.947 4.350 0.001 0.000 0.270 161 E C -1.560 174.941 176.600 -0.165 0.000 0.882 161 E CA -0.891 55.431 56.400 -0.130 0.000 0.758 161 E CB 2.452 32.050 29.700 -0.171 0.000 1.195 161 E HN 0.726 nan 8.360 nan 0.000 0.419 162 I N 1.355 121.841 120.570 -0.138 0.000 2.418 162 I HA 0.875 5.046 4.170 0.001 0.000 0.287 162 I C 0.114 176.132 176.117 -0.165 0.000 1.008 162 I CA -0.444 60.754 61.300 -0.170 0.000 1.104 162 I CB 1.433 39.304 38.000 -0.214 0.000 1.264 162 I HN 0.710 nan 8.210 nan 0.000 0.438 163 G N 3.924 112.636 108.800 -0.148 0.000 2.692 163 G HA2 -0.029 3.932 3.960 0.001 0.000 0.686 163 G HA3 -0.029 3.932 3.960 0.001 0.000 0.686 163 G C -1.066 173.763 174.900 -0.118 0.000 1.243 163 G CA -0.695 44.328 45.100 -0.129 0.000 0.782 163 G HN 0.772 nan 8.290 nan 0.000 0.625 164 V N 1.663 121.508 119.914 -0.115 0.000 2.370 164 V HA 0.487 4.608 4.120 0.001 0.000 0.279 164 V C 1.143 177.171 176.094 -0.109 0.000 1.029 164 V CA -0.758 61.481 62.300 -0.101 0.000 0.870 164 V CB 1.386 33.154 31.823 -0.092 0.000 0.984 164 V HN 0.892 nan 8.190 nan 0.000 0.451 165 V N 4.365 124.218 119.914 -0.101 0.000 2.655 165 V HA 0.295 4.416 4.120 0.001 0.000 0.300 165 V C 1.322 177.345 176.094 -0.118 0.000 1.044 165 V CA 0.255 62.458 62.300 -0.162 0.000 1.095 165 V CB 0.803 32.441 31.823 -0.308 0.000 0.952 165 V HN 1.014 nan 8.190 nan 0.000 0.485 166 G N 2.631 111.349 108.800 -0.137 0.000 2.614 166 G HA2 0.500 4.461 3.960 0.001 0.000 0.239 166 G HA3 0.500 4.461 3.960 0.001 0.000 0.239 166 G C 0.199 175.110 174.900 0.019 0.000 1.240 166 G CA 0.359 45.409 45.100 -0.082 0.000 0.842 166 G HN 1.206 nan 8.290 nan 0.000 0.584 182 T N 2.187 116.771 114.554 0.050 0.000 2.908 182 T HA 0.351 4.701 4.350 0.001 0.000 0.301 182 T C 0.288 174.915 174.700 -0.121 0.000 1.019 182 T CA 0.140 62.125 62.100 -0.192 0.000 1.152 182 T CB 0.078 68.655 68.868 -0.485 0.000 0.966 182 T HN 0.648 nan 8.240 nan 0.000 0.540 183 S N 3.508 119.114 115.700 -0.158 0.000 2.646 183 S HA 0.373 4.844 4.470 0.001 0.000 0.276 183 S C -1.900 172.763 174.600 0.106 0.000 1.222 183 S CA -1.610 56.593 58.200 0.005 0.000 1.014 183 S CB 1.368 64.567 63.200 -0.001 0.000 0.991 183 S HN 0.260 nan 8.310 nan 0.000 0.533 184 P HA -0.142 nan 4.420 nan 0.000 0.216 184 P C 1.390 178.832 177.300 0.237 0.000 1.153 184 P CA 1.364 64.651 63.100 0.313 0.000 0.858 184 P CB 0.062 31.868 31.700 0.177 0.000 0.789 185 E N -0.203 120.072 120.200 0.126 0.000 2.110 185 E HA -0.186 4.165 4.350 0.001 0.000 0.193 185 E C 1.508 178.153 176.600 0.075 0.000 0.988 185 E CA 1.499 57.954 56.400 0.091 0.000 0.804 185 E CB -0.944 28.787 29.700 0.052 0.000 0.745 185 E HN 0.119 nan 8.360 nan 0.000 0.458 186 D N -0.812 119.589 120.400 0.002 0.000 2.144 186 D HA -0.109 4.532 4.640 0.001 0.000 0.200 186 D C 1.554 177.833 176.300 -0.034 0.000 0.978 186 D CA 0.721 54.675 54.000 -0.077 0.000 0.833 186 D CB -0.318 40.358 40.800 -0.207 0.000 0.961 186 D HN 0.222 nan 8.370 nan 0.000 0.470 187 F N 1.817 121.829 119.950 0.102 0.000 2.095 187 F HA -0.125 4.403 4.527 0.001 0.000 0.298 187 F C 2.392 178.374 175.800 0.303 0.000 1.104 187 F CA 1.178 59.303 58.000 0.209 0.000 1.232 187 F CB -0.641 38.512 39.000 0.255 0.000 0.987 187 F HN 0.109 nan 8.300 nan 0.000 0.475 188 E N 0.354 120.777 120.200 0.373 0.000 2.106 188 E HA -0.192 4.158 4.350 0.001 0.000 0.192 188 E C 1.950 178.664 176.600 0.190 0.000 0.984 188 E CA 1.151 57.702 56.400 0.251 0.000 0.806 188 E CB -0.581 29.221 29.700 0.170 0.000 0.750 188 E HN 0.383 nan 8.360 nan 0.000 0.458 189 K N 0.581 121.071 120.400 0.150 0.000 2.097 189 K HA -0.070 4.251 4.320 0.001 0.000 0.206 189 K C 2.277 178.949 176.600 0.121 0.000 1.049 189 K CA 1.825 58.174 56.287 0.104 0.000 0.933 189 K CB -0.143 32.395 32.500 0.063 0.000 0.717 189 K HN 0.128 nan 8.250 nan 0.000 0.442 190 T N 1.866 116.527 114.554 0.178 0.000 2.708 190 T HA -0.110 4.241 4.350 0.001 0.000 0.266 190 T C 1.815 176.664 174.700 0.249 0.000 1.037 190 T CA 0.981 63.202 62.100 0.203 0.000 1.146 190 T CB -0.077 68.966 68.868 0.293 0.000 0.865 190 T HN 0.056 nan 8.240 nan 0.000 0.435 191 I N 1.561 122.332 120.570 0.335 0.000 2.226 191 I HA -0.124 4.047 4.170 0.001 0.000 0.245 191 I C 2.427 178.628 176.117 0.139 0.000 1.100 191 I CA 1.491 62.927 61.300 0.226 0.000 1.374 191 I CB -1.180 36.895 38.000 0.125 0.000 1.057 191 I HN 0.418 nan 8.210 nan 0.000 0.413 192 E N 0.930 121.198 120.200 0.114 0.000 2.058 192 E HA -0.193 4.158 4.350 0.001 0.000 0.194 192 E C 2.284 178.908 176.600 0.040 0.000 0.997 192 E CA 1.562 58.004 56.400 0.070 0.000 0.801 192 E CB -0.159 29.578 29.700 0.061 0.000 0.746 192 E HN 0.503 nan 8.360 nan 0.000 0.450 193 A N 0.272 123.112 122.820 0.034 0.000 1.970 193 A HA -0.012 4.309 4.320 0.001 0.000 0.216 193 A C 1.932 179.489 177.584 -0.045 0.000 1.170 193 A CA 0.875 52.906 52.037 -0.009 0.000 0.645 193 A CB 0.038 19.034 19.000 -0.006 0.000 0.816 193 A HN 0.141 nan 8.150 nan 0.000 0.447 194 L N -2.610 118.599 121.223 -0.023 0.000 2.878 194 L HA 0.366 4.707 4.340 0.001 0.000 0.253 194 L C 1.335 178.321 176.870 0.194 0.000 1.135 194 L CA 0.207 55.018 54.840 -0.047 0.000 0.943 194 L CB -0.072 41.747 42.059 -0.400 0.000 1.307 194 L HN 0.568 nan 8.230 nan 0.000 0.545 195 G N 1.338 110.275 108.800 0.228 0.000 2.562 195 G HA2 -0.222 3.738 3.960 0.001 0.000 0.250 195 G HA3 -0.222 3.738 3.960 0.001 0.000 0.250 195 G C 0.175 175.271 174.900 0.326 0.000 1.269 195 G CA 0.020 45.307 45.100 0.310 0.000 0.919 195 G HN 0.384 nan 8.290 nan 0.000 0.574 196 A N -1.020 121.918 122.820 0.196 0.000 2.643 196 A HA 0.755 5.076 4.320 0.001 0.000 0.295 196 A C 1.683 179.248 177.584 -0.033 0.000 1.065 196 A CA 1.430 53.491 52.037 0.040 0.000 0.986 196 A CB -0.324 18.623 19.000 -0.087 0.000 1.212 196 A HN 2.901 nan 8.150 nan 0.000 0.516 197 G N 0.347 109.191 108.800 0.073 0.000 2.316 197 G HA2 -0.237 3.724 3.960 0.001 0.000 0.203 197 G HA3 -0.237 3.724 3.960 0.001 0.000 0.203 197 G C 0.921 175.813 174.900 -0.013 0.000 0.999 197 G CA 0.481 45.582 45.100 0.002 0.000 0.649 197 G HN 0.638 nan 8.290 nan 0.000 0.489 198 E N 1.215 121.356 120.200 -0.098 0.000 2.418 198 E HA -0.076 4.275 4.350 0.001 0.000 0.197 198 E C 0.930 177.313 176.600 -0.362 0.000 1.026 198 E CA 1.110 57.361 56.400 -0.249 0.000 0.862 198 E CB -0.443 29.057 29.700 -0.333 0.000 0.799 198 E HN 0.660 nan 8.360 nan 0.000 0.518 199 H N 0.504 119.620 119.070 0.077 0.000 2.505 199 H HA 0.454 5.011 4.556 0.001 0.000 0.286 199 H C 0.503 175.887 175.328 0.093 0.000 1.072 199 H CA 0.497 56.591 56.048 0.075 0.000 1.141 199 H CB 0.725 30.530 29.762 0.073 0.000 1.550 199 H HN 0.296 nan 8.280 nan 0.000 0.547 200 G N 1.398 110.289 108.800 0.152 0.000 2.841 200 G HA2 -0.148 3.813 3.960 0.001 0.000 0.684 200 G HA3 -0.148 3.813 3.960 0.001 0.000 0.684 200 G C -0.864 174.149 174.900 0.187 0.000 1.273 200 G CA -1.103 44.088 45.100 0.151 0.000 0.811 200 G HN 0.103 nan 8.290 nan 0.000 0.631 201 K N 0.593 121.059 120.400 0.110 0.000 2.401 201 K HA 0.475 4.796 4.320 0.001 0.000 0.278 201 K C 0.070 176.773 176.600 0.171 0.000 1.018 201 K CA 0.125 56.445 56.287 0.054 0.000 0.981 201 K CB 0.547 33.024 32.500 -0.038 0.000 0.933 201 K HN 0.707 nan 8.250 nan 0.000 0.477 202 Y N -0.435 119.912 120.300 0.077 0.000 2.581 202 Y HA 0.599 5.150 4.550 0.001 0.000 0.345 202 Y C -1.271 174.694 175.900 0.108 0.000 1.036 202 Y CA -1.474 56.695 58.100 0.114 0.000 1.042 202 Y CB 0.975 39.527 38.460 0.153 0.000 1.289 202 Y HN 0.240 nan 8.280 nan 0.000 0.471 203 L N 3.437 124.802 121.223 0.237 0.000 2.334 203 L HA 0.540 4.881 4.340 0.001 0.000 0.276 203 L C -1.188 175.872 176.870 0.317 0.000 1.014 203 L CA -1.083 53.859 54.840 0.171 0.000 0.815 203 L CB 1.898 44.046 42.059 0.148 0.000 1.268 203 L HN 0.671 nan 8.230 nan 0.000 0.428 204 L N 3.257 124.656 121.223 0.293 0.000 2.316 204 L HA 0.623 4.964 4.340 0.001 0.000 0.280 204 L C -0.020 177.058 176.870 0.346 0.000 1.006 204 L CA -0.323 54.711 54.840 0.323 0.000 0.836 204 L CB 1.321 43.538 42.059 0.263 0.000 1.221 204 L HN 0.637 nan 8.230 nan 0.000 0.418 205 A N 5.167 128.139 122.820 0.253 0.000 2.666 205 A HA 0.733 5.054 4.320 0.001 0.000 0.312 205 A C 0.265 177.916 177.584 0.113 0.000 1.471 205 A CA 0.071 52.249 52.037 0.236 0.000 1.134 205 A CB -0.538 18.557 19.000 0.158 0.000 1.129 205 A HN 0.941 nan 8.150 nan 0.000 0.539 206 A N 2.780 125.669 122.820 0.114 0.000 2.306 206 A HA 0.669 4.990 4.320 0.001 0.000 0.314 206 A C 0.518 178.164 177.584 0.103 0.000 1.164 206 A CA -0.326 51.711 52.037 -0.001 0.000 0.822 206 A CB 0.273 19.238 19.000 -0.058 0.000 1.130 206 A HN 0.652 nan 8.150 nan 0.000 0.496 207 T N 2.127 116.715 114.554 0.057 0.000 2.806 207 T HA 0.474 4.825 4.350 0.001 0.000 0.290 207 T C -0.310 174.531 174.700 0.236 0.000 0.966 207 T CA 0.187 62.337 62.100 0.085 0.000 1.060 207 T CB -0.059 68.792 68.868 -0.027 0.000 0.927 207 T HN 0.780 nan 8.240 nan 0.000 0.485 208 F N -0.659 119.289 119.950 -0.004 0.000 2.671 208 F HA 0.626 5.154 4.527 0.001 0.000 0.384 208 F C 0.823 176.654 175.800 0.052 0.000 1.351 208 F CA -0.934 57.066 58.000 0.000 0.000 1.151 208 F CB -0.158 38.738 39.000 -0.174 0.000 1.147 208 F HN 0.779 nan 8.300 nan 0.000 0.513 209 G N 1.146 109.958 108.800 0.020 0.000 2.175 209 G HA2 -0.300 3.661 3.960 0.001 0.000 0.244 209 G HA3 -0.300 3.661 3.960 0.001 0.000 0.244 209 G C -0.100 174.645 174.900 -0.259 0.000 0.982 209 G CA -0.001 45.101 45.100 0.004 0.000 0.641 209 G HN 0.788 nan 8.290 nan 0.000 0.527 210 N N 0.022 118.394 118.700 -0.546 0.000 2.482 210 N HA 0.499 5.239 4.740 0.001 0.000 0.260 210 N C -0.380 175.000 175.510 -0.217 0.000 1.236 210 N CA 0.148 52.941 53.050 -0.429 0.000 0.938 210 N CB 2.312 40.432 38.487 -0.612 0.000 1.128 210 N HN 0.730 nan 8.380 nan 0.000 0.448 211 V N 0.851 120.709 119.914 -0.093 0.000 2.733 211 V HA 0.239 4.360 4.120 0.001 0.000 0.306 211 V C -0.986 175.156 176.094 0.080 0.000 1.084 211 V CA -0.768 61.502 62.300 -0.050 0.000 0.905 211 V CB 1.174 32.966 31.823 -0.051 0.000 1.010 211 V HN 0.856 nan 8.190 nan 0.000 0.424 212 H N 4.519 123.691 119.070 0.170 0.000 2.848 212 H HA 0.612 5.169 4.556 0.002 0.000 0.341 212 H C 0.753 176.210 175.328 0.216 0.000 1.060 212 H CA 1.493 57.645 56.048 0.174 0.000 1.444 212 H CB 1.037 30.874 29.762 0.125 0.000 1.446 212 H HN 1.327 nan 8.280 nan 0.000 0.583 213 G N 0.629 109.570 108.800 0.234 0.000 2.525 213 G HA2 -0.050 3.911 3.960 0.001 0.000 0.685 213 G HA3 -0.050 3.911 3.960 0.001 0.000 0.685 213 G C -1.617 173.161 174.900 -0.204 0.000 1.290 213 G CA -0.650 44.428 45.100 -0.036 0.000 0.915 213 G HN 0.626 nan 8.290 nan 0.000 0.548 214 V N 1.272 120.852 119.914 -0.557 0.000 2.483 214 V HA 0.717 4.837 4.120 0.001 0.000 0.297 214 V C -0.620 175.069 176.094 -0.675 0.000 1.027 214 V CA -0.605 61.449 62.300 -0.410 0.000 0.855 214 V CB 1.055 32.747 31.823 -0.218 0.000 0.995 214 V HN 0.744 nan 8.190 nan 0.000 0.424 215 Y N 1.766 122.062 120.300 -0.006 0.000 2.659 215 Y HA 0.546 5.096 4.550 0.001 0.000 0.333 215 Y C 0.581 176.472 175.900 -0.014 0.000 1.064 215 Y CA -1.388 56.706 58.100 -0.009 0.000 1.141 215 Y CB 1.118 39.578 38.460 -0.001 0.000 1.316 215 Y HN 0.377 nan 8.280 nan 0.000 0.509 216 K N 1.726 122.214 120.400 0.147 0.000 2.414 216 K HA 0.137 4.458 4.320 0.001 0.000 0.272 216 K C -2.547 174.098 176.600 0.075 0.000 0.993 216 K CA -1.380 54.950 56.287 0.072 0.000 0.964 216 K CB -0.113 32.420 32.500 0.055 0.000 0.925 216 K HN 0.260 nan 8.250 nan 0.000 0.487 217 P HA -0.064 nan 4.420 nan 0.000 0.264 217 P C 0.566 177.891 177.300 0.042 0.000 1.193 217 P CA 0.779 63.906 63.100 0.045 0.000 0.763 217 P CB 0.671 32.389 31.700 0.031 0.000 0.810 218 G N 3.186 112.012 108.800 0.044 0.000 2.397 218 G HA2 -0.293 3.668 3.960 0.001 0.000 0.211 218 G HA3 -0.293 3.668 3.960 0.001 0.000 0.211 218 G C 1.439 176.353 174.900 0.024 0.000 1.077 218 G CA 0.155 45.274 45.100 0.032 0.000 0.649 218 G HN 0.506 nan 8.290 nan 0.000 0.511 219 N N 0.493 119.209 118.700 0.027 0.000 2.036 219 N HA -0.099 4.642 4.740 0.001 0.000 0.195 219 N C 0.865 176.352 175.510 -0.039 0.000 1.037 219 N CA 1.794 54.841 53.050 -0.006 0.000 0.855 219 N CB -0.063 38.429 38.487 0.008 0.000 1.033 219 N HN 0.408 nan 8.380 nan 0.000 0.423 220 V N 3.053 122.961 119.914 -0.009 0.000 2.427 220 V HA 0.094 4.214 4.120 0.001 0.000 0.268 220 V C 0.122 176.218 176.094 0.004 0.000 1.046 220 V CA 0.060 62.347 62.300 -0.022 0.000 0.970 220 V CB 1.195 33.038 31.823 0.033 0.000 1.001 220 V HN 0.083 nan 8.190 nan 0.000 0.476 221 K N 6.460 126.854 120.400 -0.010 0.000 2.404 221 K HA 0.502 4.822 4.320 0.001 0.000 0.257 221 K C -0.670 175.932 176.600 0.003 0.000 1.026 221 K CA -0.307 55.986 56.287 0.009 0.000 0.951 221 K CB 1.710 34.218 32.500 0.014 0.000 1.203 221 K HN 0.526 nan 8.250 nan 0.000 0.446 222 L N 2.692 123.922 121.223 0.012 0.000 2.395 222 L HA 0.351 4.692 4.340 0.001 0.000 0.269 222 L C 0.889 177.791 176.870 0.054 0.000 1.133 222 L CA -0.483 54.359 54.840 0.003 0.000 0.812 222 L CB 0.575 42.668 42.059 0.056 0.000 1.125 222 L HN 0.212 nan 8.230 nan 0.000 0.452 223 R N 2.752 123.307 120.500 0.091 0.000 2.724 223 R HA 0.232 4.573 4.340 0.001 0.000 0.284 223 R C -2.076 174.287 176.300 0.106 0.000 1.481 223 R CA -1.615 54.494 56.100 0.014 0.000 1.652 223 R CB 0.941 31.097 30.300 -0.240 0.000 1.175 223 R HN 0.340 nan 8.270 nan 0.000 0.613 224 P HA -0.107 nan 4.420 nan 0.000 0.225 224 P C 0.855 178.068 177.300 -0.145 0.000 1.148 224 P CA 0.837 63.917 63.100 -0.032 0.000 0.779 224 P CB 0.353 32.131 31.700 0.130 0.000 0.780 225 D N -0.403 119.913 120.400 -0.140 0.000 2.221 225 D HA -0.146 4.495 4.640 0.001 0.000 0.204 225 D C 1.628 177.744 176.300 -0.308 0.000 0.982 225 D CA 0.881 54.714 54.000 -0.278 0.000 0.857 225 D CB -0.633 40.068 40.800 -0.165 0.000 0.934 225 D HN 0.114 nan 8.370 nan 0.000 0.475 226 I N -0.223 120.209 120.570 -0.230 0.000 2.315 226 I HA -0.217 3.954 4.170 0.001 0.000 0.248 226 I C 2.229 178.194 176.117 -0.253 0.000 1.117 226 I CA 0.568 61.775 61.300 -0.156 0.000 1.404 226 I CB -0.106 37.868 38.000 -0.044 0.000 1.071 226 I HN 0.086 nan 8.210 nan 0.000 0.419 227 L N 0.373 121.335 121.223 -0.436 0.000 2.056 227 L HA -0.148 4.193 4.340 0.001 0.000 0.207 227 L C 2.897 179.556 176.870 -0.351 0.000 1.078 227 L CA 1.200 55.703 54.840 -0.562 0.000 0.749 227 L CB -0.839 40.803 42.059 -0.695 0.000 0.901 227 L HN 0.225 nan 8.230 nan 0.000 0.433 228 A N -0.175 122.250 122.820 -0.659 0.000 1.883 228 A HA -0.308 4.013 4.320 0.001 0.000 0.217 228 A C 2.296 179.657 177.584 -0.373 0.000 1.186 228 A CA 2.075 53.681 52.037 -0.719 0.000 0.624 228 A CB -0.661 17.624 19.000 -1.191 0.000 0.822 228 A HN 0.507 nan 8.150 nan 0.000 0.444 229 Q N -0.699 118.896 119.800 -0.342 0.000 2.084 229 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 229 Q C 2.072 177.887 176.000 -0.309 0.000 0.978 229 Q CA 1.704 57.364 55.803 -0.238 0.000 0.844 229 Q CB -0.567 28.080 28.738 -0.152 0.000 0.898 229 Q HN 0.576 nan 8.270 nan 0.000 0.426 230 G N 0.518 108.945 108.800 -0.621 0.000 2.440 230 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 230 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 230 G C 1.363 176.101 174.900 -0.270 0.000 1.154 230 G CA 0.720 45.095 45.100 -1.208 0.000 0.767 230 G HN 0.324 nan 8.290 nan 0.000 0.552 231 Q N 0.104 119.863 119.800 -0.068 0.000 2.084 231 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 231 Q C 2.643 178.586 176.000 -0.095 0.000 0.978 231 Q CA 1.267 57.053 55.803 -0.029 0.000 0.844 231 Q CB -0.386 28.350 28.738 -0.003 0.000 0.898 231 Q HN 0.630 nan 8.270 nan 0.000 0.426 232 Q N -0.124 119.613 119.800 -0.105 0.000 2.119 232 Q HA -0.089 4.252 4.340 0.001 0.000 0.201 232 Q C 2.283 178.246 176.000 -0.061 0.000 0.972 232 Q CA 1.136 56.888 55.803 -0.084 0.000 0.847 232 Q CB 0.076 28.762 28.738 -0.087 0.000 0.903 232 Q HN 0.144 nan 8.270 nan 0.000 0.433 233 V N 0.775 120.659 119.914 -0.050 0.000 2.295 233 V HA -0.291 3.830 4.120 0.001 0.000 0.246 233 V C 2.227 178.330 176.094 0.015 0.000 1.049 233 V CA 1.906 64.214 62.300 0.015 0.000 1.024 233 V CB -0.910 30.964 31.823 0.086 0.000 0.648 233 V HN 0.410 nan 8.190 nan 0.000 0.447 234 A N -0.112 122.695 122.820 -0.023 0.000 1.902 234 A HA -0.110 4.211 4.320 0.001 0.000 0.217 234 A C 2.430 179.923 177.584 -0.152 0.000 1.181 234 A CA 2.078 54.023 52.037 -0.152 0.000 0.623 234 A CB -0.827 17.845 19.000 -0.546 0.000 0.818 234 A HN 0.571 nan 8.150 nan 0.000 0.443 235 A N -0.078 122.660 122.820 -0.138 0.000 1.908 235 A HA 0.116 4.437 4.320 0.001 0.000 0.218 235 A C 2.516 180.059 177.584 -0.069 0.000 1.181 235 A CA 2.258 54.230 52.037 -0.108 0.000 0.627 235 A CB -1.054 17.890 19.000 -0.094 0.000 0.818 235 A HN 1.082 nan 8.150 nan 0.000 0.445 236 A N -0.208 122.583 122.820 -0.048 0.000 1.902 236 A HA -0.153 4.167 4.320 0.001 0.000 0.217 236 A C 2.070 179.643 177.584 -0.018 0.000 1.181 236 A CA 2.385 54.406 52.037 -0.027 0.000 0.623 236 A CB -0.419 18.573 19.000 -0.014 0.000 0.818 236 A HN 0.463 nan 8.150 nan 0.000 0.443 237 K N 0.149 120.541 120.400 -0.014 0.000 2.057 237 K HA -0.015 4.306 4.320 0.001 0.000 0.207 237 K C 1.482 178.074 176.600 -0.013 0.000 1.049 237 K CA 1.581 57.867 56.287 -0.001 0.000 0.931 237 K CB -0.557 31.953 32.500 0.016 0.000 0.714 237 K HN 0.448 nan 8.250 nan 0.000 0.440 238 L N -0.734 120.466 121.223 -0.038 0.000 2.554 238 L HA 0.206 4.547 4.340 0.001 0.000 0.226 238 L C 0.927 177.775 176.870 -0.036 0.000 1.137 238 L CA 0.342 55.157 54.840 -0.042 0.000 0.863 238 L CB -0.184 41.830 42.059 -0.075 0.000 0.985 238 L HN 0.536 nan 8.230 nan 0.000 0.451 239 G N 0.625 109.405 108.800 -0.033 0.000 2.198 239 G HA2 -0.240 3.721 3.960 0.001 0.000 0.257 239 G HA3 -0.240 3.721 3.960 0.001 0.000 0.257 239 G C -0.284 174.595 174.900 -0.035 0.000 1.042 239 G CA -0.194 44.890 45.100 -0.028 0.000 0.791 239 G HN 0.083 nan 8.290 nan 0.000 0.502 240 L N -0.165 121.030 121.223 -0.047 0.000 2.358 240 L HA 0.710 5.051 4.340 0.001 0.000 0.268 240 L C -1.519 175.323 176.870 -0.046 0.000 1.032 240 L CA -2.362 52.446 54.840 -0.052 0.000 0.805 240 L CB 0.551 42.566 42.059 -0.072 0.000 1.253 240 L HN -0.080 nan 8.230 nan 0.000 0.452 241 P HA 0.093 nan 4.420 nan 0.000 0.268 241 P C -0.101 177.174 177.300 -0.042 0.000 1.208 241 P CA -0.110 62.967 63.100 -0.038 0.000 0.777 241 P CB 0.508 32.187 31.700 -0.035 0.000 0.875 242 A N 2.222 125.020 122.820 -0.036 0.000 2.125 242 A HA -0.165 4.156 4.320 0.001 0.000 0.219 242 A C 1.325 178.886 177.584 -0.039 0.000 1.156 242 A CA 1.740 53.755 52.037 -0.038 0.000 0.671 242 A CB -0.947 18.035 19.000 -0.031 0.000 0.794 242 A HN 0.665 nan 8.150 nan 0.000 0.459 243 D N -0.443 119.937 120.400 -0.034 0.000 2.349 243 D HA 0.368 5.009 4.640 0.001 0.000 0.214 243 D C 0.678 176.956 176.300 -0.037 0.000 1.063 243 D CA 0.417 54.402 54.000 -0.026 0.000 0.847 243 D CB -0.606 40.184 40.800 -0.018 0.000 0.933 243 D HN 0.333 nan 8.370 nan 0.000 0.513 244 A N 0.607 123.394 122.820 -0.055 0.000 2.466 244 A HA 0.331 4.652 4.320 0.001 0.000 0.238 244 A C 0.178 177.706 177.584 -0.093 0.000 1.074 244 A CA -0.195 51.795 52.037 -0.077 0.000 0.774 244 A CB 0.247 19.193 19.000 -0.091 0.000 1.015 244 A HN 0.101 nan 8.150 nan 0.000 0.498 245 K N 2.385 122.717 120.400 -0.114 0.000 2.606 245 K HA 0.305 4.626 4.320 0.001 0.000 0.196 245 K C -2.384 174.082 176.600 -0.223 0.000 1.048 245 K CA -1.260 54.944 56.287 -0.139 0.000 1.017 245 K CB 1.349 33.792 32.500 -0.095 0.000 1.413 245 K HN 0.378 nan 8.250 nan 0.000 0.568 246 P HA -0.112 nan 4.420 nan 0.000 0.220 246 P C -0.340 176.666 177.300 -0.489 0.000 1.148 246 P CA 0.797 63.653 63.100 -0.406 0.000 0.803 246 P CB 0.224 31.618 31.700 -0.510 0.000 0.782 247 F N 0.283 119.992 119.950 -0.401 0.000 2.385 247 F HA 0.237 4.765 4.527 0.001 0.000 0.336 247 F C 0.812 176.227 175.800 -0.641 0.000 1.100 247 F CA -0.848 56.799 58.000 -0.588 0.000 1.116 247 F CB 0.196 38.615 39.000 -0.969 0.000 1.166 247 F HN -0.321 nan 8.300 nan 0.000 0.511 248 D N 3.371 123.614 120.400 -0.263 0.000 2.428 248 D HA 0.211 4.852 4.640 0.001 0.000 0.221 248 D C -0.527 175.730 176.300 -0.072 0.000 1.123 248 D CA -0.020 53.865 54.000 -0.192 0.000 0.869 248 D CB 0.108 40.813 40.800 -0.158 0.000 1.032 248 D HN 0.026 nan 8.370 nan 0.000 0.506 249 F N 1.036 121.030 119.950 0.075 0.000 2.375 249 F HA 0.339 4.867 4.527 0.001 0.000 0.333 249 F C 0.697 176.571 175.800 0.123 0.000 1.104 249 F CA -0.920 57.133 58.000 0.089 0.000 1.149 249 F CB 0.932 39.960 39.000 0.047 0.000 1.190 249 F HN -0.035 nan 8.300 nan 0.000 0.533 250 V N 3.830 123.995 119.914 0.419 0.000 2.495 250 V HA 0.261 4.381 4.120 0.001 0.000 0.298 250 V C -0.820 175.563 176.094 0.482 0.000 1.031 250 V CA -0.802 61.716 62.300 0.364 0.000 0.871 250 V CB 1.704 33.723 31.823 0.327 0.000 0.988 250 V HN 0.479 nan 8.190 nan 0.000 0.432 251 F N 5.342 125.450 119.950 0.263 0.000 2.303 251 F HA 0.481 5.009 4.527 0.001 0.000 0.368 251 F C 0.470 176.405 175.800 0.225 0.000 1.105 251 F CA -0.928 57.270 58.000 0.331 0.000 1.153 251 F CB -0.329 38.849 39.000 0.296 0.000 1.362 251 F HN 0.554 nan 8.300 nan 0.000 0.511 252 H N 2.595 121.976 119.070 0.517 0.000 2.615 252 H HA 0.325 4.881 4.556 0.001 0.000 0.363 252 H C 1.080 176.568 175.328 0.266 0.000 1.148 252 H CA 0.823 57.068 56.048 0.328 0.000 1.401 252 H CB 1.117 31.032 29.762 0.255 0.000 1.461 252 H HN 0.853 nan 8.280 nan 0.000 0.588 253 G N 1.590 110.557 108.800 0.277 0.000 2.182 253 G HA2 -0.265 3.696 3.960 0.001 0.000 0.248 253 G HA3 -0.265 3.696 3.960 0.001 0.000 0.248 253 G C 1.253 176.202 174.900 0.082 0.000 1.042 253 G CA 0.448 45.660 45.100 0.187 0.000 0.775 253 G HN 0.878 nan 8.290 nan 0.000 0.501 254 G N -0.092 108.624 108.800 -0.140 0.000 2.432 254 G HA2 0.183 4.143 3.960 0.001 0.000 0.219 254 G HA3 0.183 4.143 3.960 0.001 0.000 0.219 254 G C 1.119 175.914 174.900 -0.175 0.000 1.135 254 G CA 1.189 46.016 45.100 -0.456 0.000 0.767 254 G HN 0.967 nan 8.290 nan 0.000 0.550 255 S N -0.077 115.595 115.700 -0.046 0.000 2.558 255 S HA 0.403 4.874 4.470 0.001 0.000 0.288 255 S C 1.464 176.074 174.600 0.017 0.000 1.318 255 S CA 0.667 58.863 58.200 -0.008 0.000 1.056 255 S CB 0.829 64.037 63.200 0.014 0.000 0.853 255 S HN 1.282 nan 8.310 nan 0.000 0.505 256 G N 2.389 111.197 108.800 0.012 0.000 2.179 256 G HA2 -0.271 3.690 3.960 0.001 0.000 0.260 256 G HA3 -0.271 3.690 3.960 0.001 0.000 0.260 256 G C 0.212 175.150 174.900 0.063 0.000 0.977 256 G CA 0.185 45.304 45.100 0.031 0.000 0.641 256 G HN 0.719 nan 8.290 nan 0.000 0.533 257 S N 0.520 116.260 115.700 0.066 0.000 2.576 257 S HA 0.566 5.037 4.470 0.001 0.000 0.276 257 S C 0.882 175.539 174.600 0.096 0.000 1.339 257 S CA -0.462 57.807 58.200 0.116 0.000 1.039 257 S CB 1.029 64.323 63.200 0.156 0.000 0.902 257 S HN 0.441 nan 8.310 nan 0.000 0.516 258 L N 2.565 123.855 121.223 0.112 0.000 2.439 258 L HA 0.205 4.545 4.340 0.001 0.000 0.269 258 L C 1.756 178.686 176.870 0.100 0.000 1.179 258 L CA -0.250 54.644 54.840 0.090 0.000 0.828 258 L CB 0.272 42.381 42.059 0.084 0.000 1.106 258 L HN 0.754 nan 8.230 nan 0.000 0.467 259 K N 0.896 121.342 120.400 0.077 0.000 2.063 259 K HA -0.191 4.130 4.320 0.001 0.000 0.208 259 K C 2.103 178.760 176.600 0.095 0.000 1.048 259 K CA 1.850 58.185 56.287 0.081 0.000 0.928 259 K CB 0.040 32.577 32.500 0.061 0.000 0.713 259 K HN 0.826 nan 8.250 nan 0.000 0.442 260 S N 0.286 116.034 115.700 0.081 0.000 2.399 260 S HA -0.155 4.316 4.470 0.001 0.000 0.231 260 S C 1.665 176.316 174.600 0.086 0.000 1.022 260 S CA 1.142 59.385 58.200 0.071 0.000 0.983 260 S CB -0.211 63.022 63.200 0.055 0.000 0.803 260 S HN 0.358 nan 8.310 nan 0.000 0.480 261 E N 1.193 121.466 120.200 0.123 0.000 2.072 261 E HA 0.016 4.367 4.350 0.001 0.000 0.191 261 E C 2.014 178.754 176.600 0.233 0.000 0.985 261 E CA 1.287 57.790 56.400 0.171 0.000 0.801 261 E CB -0.363 29.465 29.700 0.212 0.000 0.750 261 E HN 0.568 nan 8.360 nan 0.000 0.452 262 I N 1.523 122.246 120.570 0.256 0.000 2.179 262 I HA -0.267 3.904 4.170 0.001 0.000 0.242 262 I C 2.348 178.569 176.117 0.174 0.000 1.088 262 I CA 1.028 62.501 61.300 0.287 0.000 1.357 262 I CB -0.281 37.835 38.000 0.194 0.000 1.051 262 I HN 0.065 nan 8.210 nan 0.000 0.409 263 E N 0.634 120.901 120.200 0.111 0.000 2.085 263 E HA -0.301 4.049 4.350 0.001 0.000 0.194 263 E C 2.020 178.580 176.600 -0.067 0.000 0.994 263 E CA 1.479 57.897 56.400 0.030 0.000 0.801 263 E CB -0.301 29.414 29.700 0.026 0.000 0.743 263 E HN 0.578 nan 8.360 nan 0.000 0.453 264 E N 0.527 120.688 120.200 -0.065 0.000 2.072 264 E HA -0.134 4.217 4.350 0.001 0.000 0.191 264 E C 2.027 178.420 176.600 -0.345 0.000 0.985 264 E CA 0.926 57.200 56.400 -0.210 0.000 0.801 264 E CB -0.014 29.640 29.700 -0.077 0.000 0.750 264 E HN 0.187 nan 8.360 nan 0.000 0.452 265 A N 1.026 123.779 122.820 -0.113 0.000 1.933 265 A HA -0.156 4.164 4.320 0.001 0.000 0.218 265 A C 2.175 179.708 177.584 -0.085 0.000 1.175 265 A CA 1.072 53.046 52.037 -0.105 0.000 0.628 265 A CB -0.652 18.364 19.000 0.027 0.000 0.814 265 A HN 0.309 nan 8.150 nan 0.000 0.444 266 L N -1.061 120.131 121.223 -0.053 0.000 2.079 266 L HA -0.224 4.117 4.340 0.001 0.000 0.210 266 L C 2.796 179.580 176.870 -0.143 0.000 1.081 266 L CA 1.563 56.370 54.840 -0.054 0.000 0.752 266 L CB -0.523 41.515 42.059 -0.035 0.000 0.896 266 L HN 0.374 nan 8.230 nan 0.000 0.433 267 R N -0.816 119.498 120.500 -0.310 0.000 2.159 267 R HA -0.172 4.168 4.340 0.001 0.000 0.237 267 R C 1.199 177.348 176.300 -0.252 0.000 1.131 267 R CA 1.246 57.114 56.100 -0.387 0.000 0.982 267 R CB -0.166 29.738 30.300 -0.661 0.000 0.868 267 R HN 0.341 nan 8.270 nan 0.000 0.453 268 Y N -1.047 119.244 120.300 -0.016 0.000 2.571 268 Y HA 0.340 4.890 4.550 0.000 0.000 0.275 268 Y C 1.259 177.232 175.900 0.123 0.000 1.179 268 Y CA -0.294 57.819 58.100 0.022 0.000 1.242 268 Y CB 0.558 39.002 38.460 -0.026 0.000 1.126 268 Y HN 0.197 nan 8.280 nan 0.000 0.524 269 G N -0.368 108.529 108.800 0.162 0.000 2.134 269 G HA2 -0.234 3.727 3.960 0.001 0.000 0.209 269 G HA3 -0.234 3.727 3.960 0.001 0.000 0.209 269 G C -0.244 174.749 174.900 0.156 0.000 0.993 269 G CA -0.128 45.027 45.100 0.090 0.000 0.669 269 G HN 0.086 nan 8.290 nan 0.000 0.519 270 V N 1.432 121.473 119.914 0.212 0.000 2.485 270 V HA 0.287 4.408 4.120 0.001 0.000 0.287 270 V C 1.791 177.945 176.094 0.100 0.000 1.022 270 V CA 0.873 63.304 62.300 0.218 0.000 1.067 270 V CB 1.378 33.339 31.823 0.229 0.000 0.967 270 V HN 1.055 nan 8.190 nan 0.000 0.479 271 V N 1.948 121.915 119.914 0.090 0.000 3.605 271 V HA 0.451 4.572 4.120 0.001 0.000 0.284 271 V C 0.422 176.571 176.094 0.090 0.000 1.386 271 V CA 0.210 62.516 62.300 0.010 0.000 1.053 271 V CB -0.113 31.696 31.823 -0.023 0.000 0.857 271 V HN 0.738 nan 8.190 nan 0.000 0.436 272 K N 1.096 121.580 120.400 0.139 0.000 2.581 272 K HA 0.575 4.896 4.320 0.001 0.000 0.249 272 K C -1.504 175.183 176.600 0.145 0.000 0.966 272 K CA -0.566 55.806 56.287 0.142 0.000 0.811 272 K CB 2.142 34.701 32.500 0.098 0.000 1.223 272 K HN 0.320 nan 8.250 nan 0.000 0.438 273 M N 4.738 124.393 119.600 0.093 0.000 2.181 273 M HA 0.348 4.828 4.480 0.001 0.000 0.323 273 M C -1.305 174.968 176.300 -0.044 0.000 1.004 273 M CA -0.459 54.848 55.300 0.012 0.000 0.941 273 M CB 1.133 33.672 32.600 -0.102 0.000 1.579 273 M HN 0.578 nan 8.290 nan 0.000 0.427 274 N N 3.298 121.950 118.700 -0.081 0.000 2.488 274 N HA 0.401 5.142 4.740 0.001 0.000 0.274 274 N C -1.410 174.075 175.510 -0.041 0.000 1.111 274 N CA -0.476 52.531 53.050 -0.072 0.000 0.974 274 N CB 1.616 40.008 38.487 -0.159 0.000 1.089 274 N HN 0.345 nan 8.380 nan 0.000 0.465 275 V N 1.800 121.718 119.914 0.007 0.000 2.577 275 V HA 0.174 4.294 4.120 0.001 0.000 0.303 275 V C 0.032 176.155 176.094 0.049 0.000 1.042 275 V CA -0.419 61.893 62.300 0.019 0.000 0.872 275 V CB 1.874 33.708 31.823 0.018 0.000 0.998 275 V HN 0.743 nan 8.190 nan 0.000 0.423 276 D N 1.774 122.207 120.400 0.055 0.000 2.829 276 D HA 0.009 4.650 4.640 0.001 0.000 0.250 276 D C 1.776 178.100 176.300 0.042 0.000 1.304 276 D CA 1.131 55.160 54.000 0.048 0.000 1.197 276 D CB 0.645 41.478 40.800 0.054 0.000 1.501 276 D HN 0.463 nan 8.370 nan 0.000 0.424 277 T N 0.942 115.522 114.554 0.043 0.000 2.720 277 T HA -0.125 4.226 4.350 0.001 0.000 0.268 277 T C 1.055 175.792 174.700 0.062 0.000 1.037 277 T CA 1.613 63.734 62.100 0.034 0.000 1.144 277 T CB -0.279 68.591 68.868 0.002 0.000 0.864 277 T HN 0.111 nan 8.240 nan 0.000 0.444 278 D N 0.964 121.398 120.400 0.057 0.000 2.178 278 D HA -0.057 4.584 4.640 0.001 0.000 0.202 278 D C 2.534 178.909 176.300 0.125 0.000 0.974 278 D CA 1.526 55.578 54.000 0.087 0.000 0.841 278 D CB -0.465 40.367 40.800 0.053 0.000 0.953 278 D HN 0.550 nan 8.370 nan 0.000 0.478 279 T N -1.510 113.098 114.554 0.090 0.000 2.951 279 T HA -0.076 4.275 4.350 0.001 0.000 0.268 279 T C 1.892 176.660 174.700 0.114 0.000 1.073 279 T CA 0.646 62.801 62.100 0.092 0.000 1.134 279 T CB -0.212 68.689 68.868 0.055 0.000 0.884 279 T HN 0.144 nan 8.240 nan 0.000 0.479 280 Q N -0.123 119.732 119.800 0.091 0.000 2.061 280 Q HA -0.123 4.218 4.340 0.001 0.000 0.204 280 Q C 2.064 178.162 176.000 0.164 0.000 0.984 280 Q CA 1.745 57.605 55.803 0.094 0.000 0.846 280 Q CB -0.415 28.354 28.738 0.052 0.000 0.902 280 Q HN 0.638 nan 8.270 nan 0.000 0.421 281 Y N 0.860 121.195 120.300 0.059 0.000 2.145 281 Y HA -0.239 4.312 4.550 0.002 0.000 0.286 281 Y C 2.222 178.169 175.900 0.079 0.000 1.145 281 Y CA 1.370 59.504 58.100 0.057 0.000 1.148 281 Y CB -0.442 38.034 38.460 0.027 0.000 0.981 281 Y HN 0.096 nan 8.280 nan 0.000 0.507 282 A N -0.454 122.427 122.820 0.102 0.000 1.933 282 A HA -0.220 4.100 4.320 0.001 0.000 0.218 282 A C 2.197 179.788 177.584 0.011 0.000 1.175 282 A CA 1.646 53.701 52.037 0.030 0.000 0.628 282 A CB -1.470 17.589 19.000 0.098 0.000 0.814 282 A HN 0.613 nan 8.150 nan 0.000 0.444 283 F N 0.947 120.861 119.950 -0.060 0.000 2.113 283 F HA -0.114 4.414 4.527 0.001 0.000 0.297 283 F C 2.524 178.282 175.800 -0.069 0.000 1.103 283 F CA 2.249 60.220 58.000 -0.048 0.000 1.248 283 F CB -0.386 38.599 39.000 -0.025 0.000 0.999 283 F HN 0.190 nan 8.300 nan 0.000 0.475 284 T N -0.001 114.599 114.554 0.077 0.000 2.904 284 T HA -0.128 4.223 4.350 0.001 0.000 0.267 284 T C 1.875 176.478 174.700 -0.160 0.000 1.059 284 T CA 1.096 63.186 62.100 -0.017 0.000 1.137 284 T CB -0.231 68.656 68.868 0.031 0.000 0.879 284 T HN 0.054 nan 8.240 nan 0.000 0.467 285 R N 2.132 122.444 120.500 -0.314 0.000 2.096 285 R HA -0.068 4.272 4.340 0.001 0.000 0.240 285 R C -0.777 175.435 176.300 -0.146 0.000 1.139 285 R CA 1.713 57.602 56.100 -0.351 0.000 0.952 285 R CB -1.430 28.523 30.300 -0.577 0.000 0.854 285 R HN 0.329 nan 8.270 nan 0.000 0.436 286 P HA -0.041 nan 4.420 nan 0.000 0.229 286 P C 1.141 178.434 177.300 -0.012 0.000 1.160 286 P CA 1.103 64.172 63.100 -0.053 0.000 0.777 286 P CB -0.014 31.640 31.700 -0.076 0.000 0.814 287 I N 0.136 120.663 120.570 -0.071 0.000 2.202 287 I HA -0.187 3.984 4.170 0.001 0.000 0.242 287 I C 2.558 178.650 176.117 -0.042 0.000 1.091 287 I CA 1.303 62.561 61.300 -0.070 0.000 1.368 287 I CB -0.989 36.950 38.000 -0.101 0.000 1.058 287 I HN -0.090 nan 8.210 nan 0.000 0.410 288 A N 1.339 124.156 122.820 -0.005 0.000 1.865 288 A HA -0.184 4.137 4.320 0.001 0.000 0.217 288 A C 2.459 180.204 177.584 0.268 0.000 1.191 288 A CA 2.186 54.277 52.037 0.089 0.000 0.623 288 A CB -1.584 17.530 19.000 0.190 0.000 0.826 288 A HN 0.464 nan 8.150 nan 0.000 0.444 289 G N -1.613 107.325 108.800 0.231 0.000 2.440 289 G HA2 -0.339 3.622 3.960 0.001 0.000 0.218 289 G HA3 -0.339 3.622 3.960 0.001 0.000 0.218 289 G C 1.626 176.659 174.900 0.223 0.000 1.154 289 G CA 1.276 46.524 45.100 0.246 0.000 0.767 289 G HN 0.742 nan 8.290 nan 0.000 0.552 290 H N -0.004 119.103 119.070 0.060 0.000 2.353 290 H HA -0.030 4.526 4.556 0.001 0.000 0.300 290 H C 2.543 177.871 175.328 0.000 0.000 1.090 290 H CA 1.534 57.604 56.048 0.035 0.000 1.327 290 H CB 0.052 29.830 29.762 0.027 0.000 1.383 290 H HN 0.167 nan 8.280 nan 0.000 0.508 291 M N -0.179 119.439 119.600 0.030 0.000 2.132 291 M HA -0.127 4.354 4.480 0.001 0.000 0.263 291 M C 2.355 178.588 176.300 -0.111 0.000 1.065 291 M CA 0.968 56.194 55.300 -0.123 0.000 1.122 291 M CB -1.383 31.039 32.600 -0.297 0.000 1.365 291 M HN 0.164 nan 8.290 nan 0.000 0.411 292 F N 0.933 120.893 119.950 0.017 0.000 2.051 292 F HA -0.147 4.381 4.527 0.001 0.000 0.296 292 F C 2.689 178.531 175.800 0.070 0.000 1.122 292 F CA 1.699 59.719 58.000 0.033 0.000 1.201 292 F CB -1.514 37.487 39.000 0.001 0.000 0.978 292 F HN 0.149 nan 8.300 nan 0.000 0.472 293 T N -0.411 114.277 114.554 0.224 0.000 2.699 293 T HA -0.241 4.110 4.350 0.001 0.000 0.268 293 T C 1.050 175.801 174.700 0.085 0.000 1.036 293 T CA 1.837 64.009 62.100 0.120 0.000 1.147 293 T CB -0.629 68.261 68.868 0.038 0.000 0.862 293 T HN 0.230 nan 8.240 nan 0.000 0.446 294 N N 0.622 119.306 118.700 -0.027 0.000 2.380 294 N HA 0.219 4.960 4.740 0.001 0.000 0.255 294 N C 0.960 176.420 175.510 -0.084 0.000 1.158 294 N CA -0.352 52.628 53.050 -0.117 0.000 0.878 294 N CB -0.000 38.300 38.487 -0.311 0.000 1.138 294 N HN 0.606 nan 8.380 nan 0.000 0.509 295 Y N 0.546 120.819 120.300 -0.045 0.000 2.207 295 Y HA -0.209 4.342 4.550 0.001 0.000 0.287 295 Y C 1.423 177.311 175.900 -0.020 0.000 1.156 295 Y CA 1.292 59.367 58.100 -0.041 0.000 1.182 295 Y CB -0.358 38.093 38.460 -0.016 0.000 0.979 295 Y HN 0.091 nan 8.280 nan 0.000 0.521 296 D N -0.300 119.429 120.400 -1.118 0.000 2.340 296 D HA 0.114 4.755 4.640 0.001 0.000 0.220 296 D C 1.757 177.869 176.300 -0.314 0.000 1.039 296 D CA 0.708 54.239 54.000 -0.781 0.000 0.866 296 D CB -0.216 40.013 40.800 -0.951 0.000 0.913 296 D HN 0.517 nan 8.370 nan 0.000 0.523 297 G N 0.596 109.272 108.800 -0.207 0.000 2.720 297 G HA2 0.030 3.991 3.960 0.001 0.000 0.204 297 G HA3 0.030 3.991 3.960 0.001 0.000 0.204 297 G C 1.453 176.416 174.900 0.104 0.000 1.113 297 G CA 0.416 45.492 45.100 -0.040 0.000 0.805 297 G HN 0.300 nan 8.290 nan 0.000 0.536 298 V N -1.177 118.770 119.914 0.055 0.000 3.306 298 V HA 0.446 4.567 4.120 0.001 0.000 0.264 298 V C 0.660 176.756 176.094 0.003 0.000 1.149 298 V CA 0.167 62.529 62.300 0.104 0.000 1.143 298 V CB -0.544 31.317 31.823 0.064 0.000 0.767 298 V HN 0.103 nan 8.190 nan 0.000 0.476 299 L N 0.706 121.914 121.223 -0.024 0.000 2.346 299 L HA 0.543 4.884 4.340 0.001 0.000 0.274 299 L C -0.125 176.719 176.870 -0.043 0.000 1.007 299 L CA -0.744 54.071 54.840 -0.042 0.000 0.818 299 L CB 2.081 44.133 42.059 -0.011 0.000 1.284 299 L HN -0.052 nan 8.230 nan 0.000 0.424 300 K N 3.011 123.382 120.400 -0.049 0.000 2.250 300 K HA 0.331 4.651 4.320 0.001 0.000 0.285 300 K C -0.641 175.946 176.600 -0.021 0.000 1.097 300 K CA -0.273 55.994 56.287 -0.033 0.000 0.913 300 K CB 0.820 33.294 32.500 -0.043 0.000 1.179 300 K HN 0.423 nan 8.250 nan 0.000 0.462 301 V N -0.708 119.195 119.914 -0.019 0.000 2.628 301 V HA 0.346 4.467 4.120 0.001 0.000 0.306 301 V C -0.077 176.018 176.094 0.002 0.000 1.045 301 V CA -0.883 61.416 62.300 -0.001 0.000 0.905 301 V CB 1.610 33.439 31.823 0.010 0.000 0.997 301 V HN 0.791 nan 8.190 nan 0.000 0.436 302 D N 2.902 123.309 120.400 0.012 0.000 2.751 302 D HA -0.188 4.453 4.640 0.001 0.000 0.233 302 D C 1.269 177.572 176.300 0.006 0.000 1.149 302 D CA 1.905 55.912 54.000 0.012 0.000 0.682 302 D CB -1.296 39.515 40.800 0.018 0.000 1.068 302 D HN 2.008 nan 8.370 nan 0.000 0.429 303 G N -1.080 107.721 108.800 0.003 0.000 2.176 303 G HA2 -0.320 3.641 3.960 0.001 0.000 0.253 303 G HA3 -0.320 3.641 3.960 0.001 0.000 0.253 303 G C 0.240 175.140 174.900 0.001 0.000 0.979 303 G CA 0.531 45.632 45.100 0.001 0.000 0.641 303 G HN 0.409 nan 8.290 nan 0.000 0.530 304 E N -0.267 119.933 120.200 -0.001 0.000 2.342 304 E HA 0.475 4.826 4.350 0.001 0.000 0.257 304 E C 1.484 178.088 176.600 0.007 0.000 1.150 304 E CA 0.178 56.578 56.400 0.000 0.000 0.926 304 E CB 1.315 31.010 29.700 -0.008 0.000 1.074 304 E HN 0.766 nan 8.360 nan 0.000 0.449 305 V N -2.223 117.705 119.914 0.022 0.000 3.271 305 V HA 0.404 4.524 4.120 0.001 0.000 0.327 305 V C 0.777 176.934 176.094 0.105 0.000 1.389 305 V CA 0.420 62.747 62.300 0.046 0.000 1.156 305 V CB -0.727 31.128 31.823 0.054 0.000 1.103 305 V HN 0.798 nan 8.190 nan 0.000 0.453 306 G N 0.441 109.291 108.800 0.083 0.000 2.698 306 G HA2 -0.092 3.869 3.960 0.001 0.000 0.233 306 G HA3 -0.092 3.869 3.960 0.001 0.000 0.233 306 G C -0.531 174.471 174.900 0.170 0.000 1.352 306 G CA -0.227 44.966 45.100 0.156 0.000 0.879 306 G HN 1.203 nan 8.290 nan 0.000 0.567 307 V N 1.074 121.094 119.914 0.176 0.000 2.462 307 V HA 0.375 4.496 4.120 0.001 0.000 0.288 307 V C 1.366 177.238 176.094 -0.369 0.000 1.020 307 V CA 0.360 62.633 62.300 -0.045 0.000 0.857 307 V CB 1.239 33.035 31.823 -0.046 0.000 1.013 307 V HN 1.096 nan 8.190 nan 0.000 0.431 308 K N 3.968 123.992 120.400 -0.626 0.000 2.074 308 K HA -0.169 4.152 4.320 0.001 0.000 0.209 308 K C 1.617 177.863 176.600 -0.589 0.000 1.048 308 K CA 1.805 57.441 56.287 -1.086 0.000 0.926 308 K CB 0.108 32.289 32.500 -0.531 0.000 0.713 308 K HN 0.568 nan 8.250 nan 0.000 0.444 309 K N 0.386 120.614 120.400 -0.287 0.000 2.515 309 K HA -0.060 4.260 4.320 0.001 0.000 0.196 309 K C 1.648 178.221 176.600 -0.045 0.000 1.038 309 K CA 1.091 57.294 56.287 -0.140 0.000 0.967 309 K CB 0.281 32.730 32.500 -0.084 0.000 0.780 309 K HN 0.254 nan 8.250 nan 0.000 0.483 310 V N -2.507 117.388 119.914 -0.032 0.000 3.645 310 V HA 0.030 4.151 4.120 0.001 0.000 0.275 310 V C 1.421 177.732 176.094 0.362 0.000 1.356 310 V CA -0.148 62.268 62.300 0.193 0.000 1.051 310 V CB -0.539 31.335 31.823 0.085 0.000 0.828 310 V HN 0.262 nan 8.190 nan 0.000 0.441 311 Y N -0.023 120.389 120.300 0.187 0.000 2.462 311 Y HA 0.442 4.993 4.550 0.001 0.000 0.261 311 Y C 0.802 176.807 175.900 0.174 0.000 1.146 311 Y CA -1.261 56.962 58.100 0.204 0.000 1.283 311 Y CB -0.714 37.813 38.460 0.112 0.000 1.090 311 Y HN 0.228 nan 8.280 nan 0.000 0.526 312 D N 3.614 124.069 120.400 0.093 0.000 2.451 312 D HA -0.012 4.629 4.640 0.001 0.000 0.254 312 D C -1.699 174.551 176.300 -0.083 0.000 1.204 312 D CA -1.542 52.468 54.000 0.018 0.000 0.896 312 D CB 1.478 42.233 40.800 -0.074 0.000 1.136 312 D HN 0.113 nan 8.370 nan 0.000 0.499 313 P HA -0.119 nan 4.420 nan 0.000 0.218 313 P C 1.134 177.942 177.300 -0.820 0.000 1.146 313 P CA 1.119 63.855 63.100 -0.607 0.000 0.813 313 P CB 0.194 31.759 31.700 -0.226 0.000 0.778 314 R N -0.242 120.018 120.500 -0.399 0.000 2.152 314 R HA -0.097 4.244 4.340 0.001 0.000 0.232 314 R C 2.480 178.580 176.300 -0.333 0.000 1.117 314 R CA 1.743 57.659 56.100 -0.307 0.000 0.981 314 R CB -0.927 29.278 30.300 -0.159 0.000 0.870 314 R HN 0.348 nan 8.270 nan 0.000 0.451 315 S N 0.732 116.235 115.700 -0.328 0.000 2.368 315 S HA -0.218 4.253 4.470 0.001 0.000 0.225 315 S C 2.023 176.436 174.600 -0.311 0.000 1.030 315 S CA 1.342 59.424 58.200 -0.198 0.000 0.999 315 S CB -0.527 62.673 63.200 -0.001 0.000 0.844 315 S HN 0.619 nan 8.310 nan 0.000 0.459 316 Y N 0.458 120.461 120.300 -0.495 0.000 2.476 316 Y HA 0.494 5.045 4.550 0.001 0.000 0.283 316 Y C 1.984 177.684 175.900 -0.334 0.000 1.109 316 Y CA -0.404 57.354 58.100 -0.570 0.000 1.246 316 Y CB -0.550 37.436 38.460 -0.790 0.000 1.068 316 Y HN 0.106 nan 8.280 nan 0.000 0.552 317 L N 0.720 121.632 121.223 -0.520 0.000 2.201 317 L HA -0.088 4.253 4.340 0.001 0.000 0.212 317 L C 2.253 178.985 176.870 -0.230 0.000 1.105 317 L CA 1.302 55.946 54.840 -0.325 0.000 0.775 317 L CB -0.411 41.490 42.059 -0.264 0.000 0.913 317 L HN 0.187 nan 8.230 nan 0.000 0.440 318 K N 0.236 120.521 120.400 -0.192 0.000 2.148 318 K HA -0.151 4.170 4.320 0.001 0.000 0.204 318 K C 2.066 178.601 176.600 -0.110 0.000 1.050 318 K CA 1.124 57.343 56.287 -0.113 0.000 0.942 318 K CB 0.035 32.485 32.500 -0.084 0.000 0.724 318 K HN 0.291 nan 8.250 nan 0.000 0.446 319 K N 0.450 120.771 120.400 -0.131 0.000 2.062 319 K HA -0.044 4.277 4.320 0.001 0.000 0.205 319 K C 2.220 178.712 176.600 -0.180 0.000 1.051 319 K CA 1.050 57.272 56.287 -0.108 0.000 0.941 319 K CB -0.100 32.362 32.500 -0.064 0.000 0.719 319 K HN 0.072 nan 8.250 nan 0.000 0.440 320 A N 1.962 124.582 122.820 -0.333 0.000 1.883 320 A HA -0.253 4.068 4.320 0.001 0.000 0.217 320 A C 1.974 179.295 177.584 -0.438 0.000 1.186 320 A CA 1.740 53.385 52.037 -0.654 0.000 0.624 320 A CB -0.515 17.632 19.000 -1.422 0.000 0.822 320 A HN 0.302 nan 8.150 nan 0.000 0.444 321 E N -0.400 119.661 120.200 -0.233 0.000 2.058 321 E HA -0.142 4.209 4.350 0.001 0.000 0.194 321 E C 2.339 178.947 176.600 0.014 0.000 0.997 321 E CA 1.077 57.497 56.400 0.033 0.000 0.801 321 E CB -0.322 29.416 29.700 0.063 0.000 0.746 321 E HN 0.622 nan 8.360 nan 0.000 0.450 322 A N 0.768 123.572 122.820 -0.028 0.000 1.933 322 A HA -0.209 4.111 4.320 0.001 0.000 0.218 322 A C 2.254 179.832 177.584 -0.010 0.000 1.175 322 A CA 1.811 53.841 52.037 -0.013 0.000 0.628 322 A CB -0.589 18.400 19.000 -0.018 0.000 0.814 322 A HN 0.223 nan 8.150 nan 0.000 0.444 323 S N -1.065 114.617 115.700 -0.031 0.000 2.368 323 S HA -0.172 4.299 4.470 0.001 0.000 0.224 323 S C 2.117 176.729 174.600 0.020 0.000 1.029 323 S CA 1.662 59.851 58.200 -0.018 0.000 0.988 323 S CB -0.400 62.766 63.200 -0.056 0.000 0.838 323 S HN 0.592 nan 8.310 nan 0.000 0.462 324 M N 0.870 120.504 119.600 0.056 0.000 2.159 324 M HA -0.085 4.395 4.480 0.001 0.000 0.263 324 M C 2.039 178.362 176.300 0.039 0.000 1.063 324 M CA 1.716 57.077 55.300 0.102 0.000 1.110 324 M CB -0.338 32.408 32.600 0.242 0.000 1.374 324 M HN 0.302 nan 8.290 nan 0.000 0.411 325 S N 0.569 116.279 115.700 0.016 0.000 2.370 325 S HA -0.210 4.261 4.470 0.001 0.000 0.226 325 S C 1.718 176.312 174.600 -0.010 0.000 1.033 325 S CA 1.569 59.753 58.200 -0.027 0.000 1.011 325 S CB -0.385 62.801 63.200 -0.023 0.000 0.852 325 S HN 0.613 nan 8.310 nan 0.000 0.457 326 Q N 0.240 120.044 119.800 0.008 0.000 2.124 326 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 326 Q C 2.386 178.400 176.000 0.023 0.000 0.977 326 Q CA 1.221 57.034 55.803 0.015 0.000 0.850 326 Q CB -0.135 28.614 28.738 0.017 0.000 0.901 326 Q HN 0.206 nan 8.270 nan 0.000 0.429 327 R N 0.333 120.852 120.500 0.032 0.000 2.115 327 R HA -0.079 4.262 4.340 0.001 0.000 0.230 327 R C 1.845 178.167 176.300 0.037 0.000 1.111 327 R CA 0.999 57.124 56.100 0.042 0.000 0.976 327 R CB -0.471 29.867 30.300 0.062 0.000 0.870 327 R HN 0.085 nan 8.270 nan 0.000 0.445 328 V N -0.351 119.576 119.914 0.022 0.000 2.358 328 V HA -0.188 3.932 4.120 0.001 0.000 0.246 328 V C 2.261 178.392 176.094 0.063 0.000 1.047 328 V CA 1.622 63.941 62.300 0.031 0.000 1.035 328 V CB -0.345 31.436 31.823 -0.070 0.000 0.658 328 V HN 0.141 nan 8.190 nan 0.000 0.452 329 V N -0.080 119.857 119.914 0.037 0.000 2.332 329 V HA -0.372 3.749 4.120 0.001 0.000 0.248 329 V C 2.466 178.578 176.094 0.030 0.000 1.055 329 V CA 2.493 64.818 62.300 0.042 0.000 1.038 329 V CB -0.723 31.115 31.823 0.026 0.000 0.651 329 V HN 0.634 nan 8.190 nan 0.000 0.450 330 Q N -0.116 119.698 119.800 0.024 0.000 2.096 330 Q HA -0.256 4.085 4.340 0.001 0.000 0.204 330 Q C 2.278 178.284 176.000 0.010 0.000 0.982 330 Q CA 2.157 57.968 55.803 0.012 0.000 0.850 330 Q CB -0.278 28.471 28.738 0.019 0.000 0.901 330 Q HN 0.639 nan 8.270 nan 0.000 0.422 331 A N 0.142 122.981 122.820 0.032 0.000 1.908 331 A HA -0.215 4.106 4.320 0.001 0.000 0.218 331 A C 2.360 179.965 177.584 0.034 0.000 1.181 331 A CA 1.556 53.615 52.037 0.037 0.000 0.627 331 A CB -1.039 18.001 19.000 0.067 0.000 0.818 331 A HN 0.648 nan 8.150 nan 0.000 0.445 332 C N -0.526 118.806 119.300 0.054 0.000 2.425 332 C HA -0.096 4.365 4.460 0.001 0.000 0.277 332 C C 2.600 177.558 174.990 -0.053 0.000 1.280 332 C CA 1.038 60.076 59.018 0.033 0.000 1.744 332 C CB -1.917 25.868 27.740 0.074 0.000 1.989 332 C HN 0.725 nan 8.230 nan 0.000 0.491 333 N N 1.101 119.758 118.700 -0.071 0.000 2.058 333 N HA -0.148 4.592 4.740 0.001 0.000 0.191 333 N C 1.128 176.479 175.510 -0.265 0.000 1.037 333 N CA 1.432 54.386 53.050 -0.160 0.000 0.848 333 N CB -0.219 38.205 38.487 -0.105 0.000 1.021 333 N HN 0.486 nan 8.380 nan 0.000 0.422 334 D N 0.828 121.148 120.400 -0.134 0.000 2.149 334 D HA -0.101 4.540 4.640 0.001 0.000 0.198 334 D C 1.621 177.913 176.300 -0.013 0.000 0.990 334 D CA 0.918 54.869 54.000 -0.081 0.000 0.839 334 D CB -0.113 40.682 40.800 -0.009 0.000 0.948 334 D HN 0.304 nan 8.370 nan 0.000 0.460 335 L N -1.073 120.149 121.223 -0.002 0.000 2.592 335 L HA 0.099 4.440 4.340 0.001 0.000 0.227 335 L C -0.093 176.876 176.870 0.165 0.000 1.127 335 L CA 0.056 54.955 54.840 0.099 0.000 0.884 335 L CB -0.251 41.840 42.059 0.053 0.000 1.065 335 L HN 0.085 nan 8.230 nan 0.000 0.457 336 H N -2.427 116.621 119.070 -0.037 0.000 2.936 336 H HA -0.202 4.355 4.556 0.001 0.000 0.276 336 H C 1.493 176.646 175.328 -0.292 0.000 1.216 336 H CA 0.735 56.725 56.048 -0.097 0.000 1.132 336 H CB -1.991 27.751 29.762 -0.034 0.000 1.303 336 H HN 0.670 nan 8.280 nan 0.000 0.370 337 C N -2.054 117.120 119.300 -0.210 0.000 2.780 337 C HA 0.730 5.191 4.460 0.001 0.000 0.267 337 C C 1.744 176.593 174.990 -0.236 0.000 1.266 337 C CA -0.157 58.623 59.018 -0.396 0.000 1.709 337 C CB -0.830 26.787 27.740 -0.205 0.000 1.975 337 C HN 0.792 nan 8.230 nan 0.000 0.582 338 A N 1.021 123.754 122.820 -0.145 0.000 2.540 338 A HA 0.435 4.756 4.320 0.001 0.000 0.239 338 A C 1.609 179.141 177.584 -0.087 0.000 1.061 338 A CA 1.143 53.132 52.037 -0.080 0.000 0.758 338 A CB -0.889 18.073 19.000 -0.063 0.000 0.991 338 A HN 2.124 nan 8.150 nan 0.000 0.502 339 G N 1.718 110.494 108.800 -0.040 0.000 2.148 339 G HA2 -0.260 3.701 3.960 0.001 0.000 0.254 339 G HA3 -0.260 3.701 3.960 0.001 0.000 0.254 339 G C 0.496 175.388 174.900 -0.013 0.000 0.981 339 G CA 0.862 45.965 45.100 0.005 0.000 0.670 339 G HN 0.849 nan 8.290 nan 0.000 0.528 340 K N 0.098 120.432 120.400 -0.110 0.000 2.469 340 K HA 0.323 4.644 4.320 0.001 0.000 0.204 340 K C 1.091 177.607 176.600 -0.139 0.000 1.047 340 K CA 0.390 56.587 56.287 -0.149 0.000 1.072 340 K CB 0.994 33.278 32.500 -0.359 0.000 0.863 340 K HN 0.299 nan 8.250 nan 0.000 0.530 341 S N 1.258 116.872 115.700 -0.143 0.000 2.573 341 S HA -0.008 4.462 4.470 0.001 0.000 0.297 341 S C 1.217 175.640 174.600 -0.295 0.000 1.280 341 S CA -0.224 57.897 58.200 -0.132 0.000 1.061 341 S CB 0.311 63.444 63.200 -0.111 0.000 0.812 341 S HN 0.292 nan 8.310 nan 0.000 0.500 342 L N 4.187 125.314 121.223 -0.160 0.000 2.622 342 L HA -0.019 4.322 4.340 0.001 0.000 0.233 342 L C 2.572 179.393 176.870 -0.081 0.000 1.156 342 L CA 1.106 55.849 54.840 -0.161 0.000 0.866 342 L CB -1.154 40.917 42.059 0.019 0.000 0.980 342 L HN 0.906 nan 8.230 nan 0.000 0.448 343 T N -4.880 109.630 114.554 -0.072 0.000 3.055 343 T HA -0.144 4.207 4.350 0.001 0.000 0.265 343 T C 0.970 175.700 174.700 0.049 0.000 1.111 343 T CA 0.176 62.311 62.100 0.058 0.000 1.118 343 T CB -0.264 68.719 68.868 0.193 0.000 0.909 343 T HN 0.411 nan 8.240 nan 0.000 0.501 344 H N 0.474 119.493 119.070 -0.084 0.000 2.776 344 H HA -0.142 4.414 4.556 0.001 0.000 0.300 344 H C -0.451 174.705 175.328 -0.286 0.000 1.161 344 H CA 0.967 56.884 56.048 -0.217 0.000 1.147 344 H CB -2.374 27.406 29.762 0.031 0.000 1.366 344 H HN 0.608 nan 8.280 nan 0.000 0.397 345 H N 1.640 120.599 119.070 -0.185 0.000 3.460 345 H HA 0.030 4.587 4.556 0.001 0.000 0.238 345 H C 1.142 176.372 175.328 -0.163 0.000 1.752 345 H CA 0.228 56.216 56.048 -0.101 0.000 1.503 345 H CB -0.040 29.692 29.762 -0.051 0.000 1.830 345 H HN 0.436 nan 8.280 nan 0.000 0.614 346 H N 0.000 119.141 119.070 0.118 0.000 2.539 346 H HA 0.000 4.557 4.556 0.001 0.000 0.296 346 H CA 0.000 56.102 56.048 0.090 0.000 1.023 346 H CB 0.000 29.804 29.762 0.070 0.000 1.292 346 H HN 0.000 nan 8.280 nan 0.000 0.496