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 1i3r_1_D DATA FIRST_RESID 1 DATA SEQUENCE GKKVITAFNE GLKGGGGSLV GGGSGGGGSR PWFLEYCKSE cHFYNGTQRV DATA SEQUENCE RLLVRYFYNL EENLRFDSDV GEFRAVTELG RPDAENWNSQ PEFLEQKRAE DATA SEQUENCE VDTVcRHNYE IFDNFLVPRR VEPTVTVYPT KTQPLEHHNL LVcSVSDFYP DATA SEQUENCE GNIEVRWFRN GKEEKTGIVS TGLVRNGDWT FQTLVMLETV PQSGEVYTcQ DATA SEQUENCE VEHPSLTDPV TVEWKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.881 174.900 -0.032 0.000 0.946 1 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 2 K N 1.036 121.416 120.400 -0.034 0.000 3.035 2 K HA -0.245 4.072 4.320 -0.006 0.000 0.262 2 K C 0.471 177.061 176.600 -0.017 0.000 1.024 2 K CA 2.046 58.319 56.287 -0.024 0.000 0.748 2 K CB -2.254 30.238 32.500 -0.014 0.000 1.247 2 K HN 0.894 nan 8.250 nan 0.000 0.482 3 K N 0.604 120.983 120.400 -0.036 0.000 2.294 3 K HA 0.343 4.659 4.320 -0.006 0.000 0.288 3 K C -0.076 176.512 176.600 -0.021 0.000 1.072 3 K CA -0.266 55.996 56.287 -0.041 0.000 0.960 3 K CB 0.940 33.390 32.500 -0.084 0.000 1.043 3 K HN 0.262 nan 8.250 nan 0.000 0.455 4 V N 5.905 125.840 119.914 0.035 0.000 2.364 4 V HA 0.213 4.330 4.120 -0.006 0.000 0.272 4 V C 0.439 176.607 176.094 0.123 0.000 1.036 4 V CA -0.780 61.556 62.300 0.059 0.000 0.880 4 V CB 0.729 32.581 31.823 0.049 0.000 0.991 4 V HN 0.582 nan 8.190 nan 0.000 0.460 5 I N 5.037 125.640 120.570 0.055 0.000 2.556 5 I HA 0.174 4.340 4.170 -0.006 0.000 0.284 5 I C 1.016 177.178 176.117 0.076 0.000 1.114 5 I CA 0.406 61.731 61.300 0.042 0.000 1.418 5 I CB 0.920 38.958 38.000 0.063 0.000 1.394 5 I HN 0.735 nan 8.210 nan 0.000 0.552 6 T N 3.307 117.910 114.554 0.081 0.000 2.907 6 T HA 0.765 5.112 4.350 -0.006 0.000 0.284 6 T C -0.177 174.476 174.700 -0.078 0.000 1.004 6 T CA -0.889 61.192 62.100 -0.031 0.000 1.063 6 T CB 1.788 70.570 68.868 -0.144 0.000 0.992 6 T HN 0.655 nan 8.240 nan 0.000 0.483 7 A N 2.129 124.909 122.820 -0.066 0.000 2.294 7 A HA 0.741 5.058 4.320 -0.006 0.000 0.330 7 A C -0.414 177.112 177.584 -0.096 0.000 1.133 7 A CA -0.967 51.046 52.037 -0.041 0.000 0.836 7 A CB 0.298 19.338 19.000 0.066 0.000 1.190 7 A HN 0.769 nan 8.150 nan 0.000 0.492 8 F N 0.870 120.846 119.950 0.043 0.000 2.471 8 F HA 0.224 4.747 4.527 -0.006 0.000 0.353 8 F C 0.926 176.741 175.800 0.025 0.000 1.113 8 F CA 0.501 58.510 58.000 0.015 0.000 1.262 8 F CB 0.718 39.721 39.000 0.005 0.000 1.146 8 F HN 0.640 nan 8.300 nan 0.000 0.578 9 N N 1.883 120.702 118.700 0.198 0.000 2.422 9 N HA 0.158 4.894 4.740 -0.006 0.000 0.266 9 N C -1.035 174.581 175.510 0.176 0.000 1.007 9 N CA -0.413 52.726 53.050 0.149 0.000 0.941 9 N CB 0.634 39.188 38.487 0.112 0.000 1.115 9 N HN 0.462 nan 8.380 nan 0.000 0.492 10 E N 1.271 121.563 120.200 0.154 0.000 2.283 10 E HA 0.488 4.835 4.350 -0.006 0.000 0.278 10 E C 0.079 176.700 176.600 0.035 0.000 1.027 10 E CA -0.400 56.093 56.400 0.154 0.000 0.843 10 E CB 0.876 30.687 29.700 0.184 0.000 1.062 10 E HN 0.627 nan 8.360 nan 0.000 0.401 11 G N 3.072 111.781 108.800 -0.152 0.000 2.476 11 G HA2 0.369 4.325 3.960 -0.006 0.000 0.286 11 G HA3 0.369 4.325 3.960 -0.006 0.000 0.286 11 G C -0.837 173.956 174.900 -0.178 0.000 1.177 11 G CA -0.627 44.091 45.100 -0.636 0.000 0.870 11 G HN 0.387 nan 8.290 nan 0.000 0.528 12 L N 0.726 121.885 121.223 -0.106 0.000 2.312 12 L HA 0.347 4.684 4.340 -0.006 0.000 0.281 12 L C 0.610 177.662 176.870 0.303 0.000 1.070 12 L CA -0.167 54.739 54.840 0.109 0.000 0.805 12 L CB 1.375 43.439 42.059 0.008 0.000 1.174 12 L HN 0.519 nan 8.230 nan 0.000 0.434 13 K N 1.194 121.704 120.400 0.183 0.000 2.118 13 K HA 0.546 4.862 4.320 -0.006 0.000 0.267 13 K C 0.319 176.881 176.600 -0.064 0.000 0.991 13 K CA -0.421 55.857 56.287 -0.014 0.000 0.916 13 K CB 1.552 33.977 32.500 -0.126 0.000 1.041 13 K HN 0.790 nan 8.250 nan 0.000 0.455 14 G N 0.205 108.917 108.800 -0.146 0.000 2.753 14 G HA2 0.542 4.498 3.960 -0.006 0.000 0.285 14 G HA3 0.542 4.498 3.960 -0.006 0.000 0.285 14 G C -0.338 174.484 174.900 -0.129 0.000 1.344 14 G CA -0.789 44.244 45.100 -0.112 0.000 1.050 14 G HN 0.594 nan 8.290 nan 0.000 0.532 15 G N -2.351 106.387 108.800 -0.103 0.000 2.543 15 G HA2 0.648 4.604 3.960 -0.006 0.000 0.290 15 G HA3 0.648 4.604 3.960 -0.006 0.000 0.290 15 G C 0.504 175.339 174.900 -0.108 0.000 1.310 15 G CA 0.438 45.478 45.100 -0.100 0.000 1.025 15 G HN 1.994 nan 8.290 nan 0.000 0.502 16 G N -2.659 106.084 108.800 -0.095 0.000 2.746 16 G HA2 0.419 4.375 3.960 -0.006 0.000 0.685 16 G HA3 0.419 4.375 3.960 -0.006 0.000 0.685 16 G C 1.019 175.856 174.900 -0.105 0.000 1.350 16 G CA 0.581 45.627 45.100 -0.091 0.000 0.837 16 G HN 2.562 nan 8.290 nan 0.000 0.564 17 G N -1.366 107.380 108.800 -0.090 0.000 2.155 17 G HA2 0.010 3.966 3.960 -0.006 0.000 0.257 17 G HA3 0.010 3.966 3.960 -0.006 0.000 0.257 17 G C 0.814 175.662 174.900 -0.086 0.000 0.983 17 G CA 1.221 46.266 45.100 -0.092 0.000 0.676 17 G HN 2.039 nan 8.290 nan 0.000 0.528 18 S N -0.247 115.406 115.700 -0.079 0.000 2.563 18 S HA 0.520 4.986 4.470 -0.006 0.000 0.284 18 S C 0.666 175.233 174.600 -0.055 0.000 1.331 18 S CA 0.188 58.344 58.200 -0.072 0.000 1.047 18 S CB 0.791 63.952 63.200 -0.065 0.000 0.859 18 S HN 0.501 nan 8.310 nan 0.000 0.514 19 L N 2.065 123.259 121.223 -0.048 0.000 2.333 19 L HA 0.447 4.783 4.340 -0.006 0.000 0.263 19 L C 1.110 177.968 176.870 -0.020 0.000 1.014 19 L CA -0.923 53.898 54.840 -0.031 0.000 0.820 19 L CB 1.342 43.386 42.059 -0.025 0.000 1.352 19 L HN 0.411 nan 8.230 nan 0.000 0.421 20 V N 0.641 120.548 119.914 -0.012 0.000 2.270 20 V HA 0.072 4.188 4.120 -0.006 0.000 0.245 20 V C 1.036 177.133 176.094 0.004 0.000 1.043 20 V CA 1.595 63.892 62.300 -0.005 0.000 1.014 20 V CB -0.915 30.905 31.823 -0.004 0.000 0.645 20 V HN 1.075 nan 8.190 nan 0.000 0.447 21 G N -1.371 107.435 108.800 0.009 0.000 2.730 21 G HA2 0.383 4.339 3.960 -0.006 0.000 0.686 21 G HA3 0.383 4.339 3.960 -0.006 0.000 0.686 21 G C -0.217 174.693 174.900 0.016 0.000 1.343 21 G CA -0.364 44.748 45.100 0.020 0.000 0.826 21 G HN 1.175 nan 8.290 nan 0.000 0.582 22 G N -1.390 107.420 108.800 0.018 0.000 2.682 22 G HA2 0.796 4.753 3.960 -0.006 0.000 0.303 22 G HA3 0.796 4.753 3.960 -0.006 0.000 0.303 22 G C 0.382 175.287 174.900 0.009 0.000 1.341 22 G CA 0.328 45.435 45.100 0.012 0.000 0.784 22 G HN 2.035 nan 8.290 nan 0.000 0.497 23 G N 0.342 109.146 108.800 0.007 0.000 2.526 23 G HA2 0.395 4.351 3.960 -0.006 0.000 0.293 23 G HA3 0.395 4.351 3.960 -0.006 0.000 0.293 23 G C 0.672 175.572 174.900 0.001 0.000 0.882 23 G CA 0.776 45.879 45.100 0.004 0.000 1.656 23 G HN 0.527 nan 8.290 nan 0.000 0.474 24 S N 1.734 117.429 115.700 -0.009 0.000 2.357 24 S HA 0.275 4.741 4.470 -0.006 0.000 0.209 24 S C 1.796 176.388 174.600 -0.013 0.000 1.023 24 S CA 0.793 58.984 58.200 -0.016 0.000 0.933 24 S CB 0.469 63.643 63.200 -0.044 0.000 0.897 24 S HN 0.879 nan 8.310 nan 0.000 0.529 25 G N 0.530 109.315 108.800 -0.025 0.000 4.802 25 G HA2 0.446 4.402 3.960 -0.006 0.000 0.238 25 G HA3 0.446 4.402 3.960 -0.006 0.000 0.238 25 G C 0.225 175.121 174.900 -0.007 0.000 0.974 25 G CA 0.090 45.187 45.100 -0.005 0.000 0.798 25 G HN 0.616 nan 8.290 nan 0.000 0.301 26 G N -0.940 107.847 108.800 -0.021 0.000 2.588 26 G HA2 0.607 4.564 3.960 -0.006 0.000 0.278 26 G HA3 0.607 4.564 3.960 -0.006 0.000 0.278 26 G C 0.949 175.852 174.900 0.004 0.000 1.307 26 G CA 0.499 45.590 45.100 -0.015 0.000 1.016 26 G HN 1.391 nan 8.290 nan 0.000 0.503 27 G N -1.157 107.649 108.800 0.011 0.000 2.539 27 G HA2 0.100 4.056 3.960 -0.006 0.000 0.230 27 G HA3 0.100 4.056 3.960 -0.006 0.000 0.230 27 G C 1.332 176.243 174.900 0.018 0.000 1.758 27 G CA 0.698 45.807 45.100 0.015 0.000 1.433 27 G HN 1.679 nan 8.290 nan 0.000 0.494 28 G N 0.997 109.807 108.800 0.018 0.000 2.595 28 G HA2 0.412 4.368 3.960 -0.006 0.000 0.213 28 G HA3 0.412 4.368 3.960 -0.006 0.000 0.213 28 G C 1.185 176.100 174.900 0.024 0.000 1.141 28 G CA 1.833 46.944 45.100 0.019 0.000 0.806 28 G HN 1.859 nan 8.290 nan 0.000 0.530 29 S N 0.101 115.819 115.700 0.030 0.000 2.572 29 S HA 0.293 4.759 4.470 -0.006 0.000 0.279 29 S C 0.305 174.939 174.600 0.057 0.000 1.341 29 S CA -0.660 57.567 58.200 0.045 0.000 1.043 29 S CB 1.488 64.727 63.200 0.064 0.000 0.887 29 S HN 0.329 nan 8.310 nan 0.000 0.516 30 R N 2.022 122.564 120.500 0.071 0.000 2.442 30 R HA 0.236 4.572 4.340 -0.006 0.000 0.291 30 R C -2.474 173.907 176.300 0.135 0.000 1.069 30 R CA -1.454 54.696 56.100 0.082 0.000 1.022 30 R CB -0.184 30.154 30.300 0.064 0.000 0.976 30 R HN 0.493 nan 8.270 nan 0.000 0.443 31 P HA 0.102 nan 4.420 nan 0.000 0.271 31 P C -1.181 176.020 177.300 -0.165 0.000 1.216 31 P CA -0.030 62.993 63.100 -0.129 0.000 0.776 31 P CB 0.416 32.090 31.700 -0.043 0.000 0.881 32 W N 1.817 122.674 121.300 -0.739 0.000 3.213 32 W HA 0.562 5.219 4.660 -0.005 0.000 0.318 32 W C -2.500 173.352 176.519 -1.112 0.000 1.248 32 W CA -0.955 55.987 57.345 -0.672 0.000 1.187 32 W CB 0.322 29.594 29.460 -0.312 0.000 1.403 32 W HN 0.138 nan 8.180 nan 0.000 0.556 33 F N 3.065 123.103 119.950 0.146 0.000 2.539 33 F HA 0.604 5.127 4.527 -0.006 0.000 0.318 33 F C -0.709 175.209 175.800 0.197 0.000 1.135 33 F CA -1.031 56.992 58.000 0.038 0.000 0.915 33 F CB 1.955 41.031 39.000 0.127 0.000 1.176 33 F HN 0.183 nan 8.300 nan 0.000 0.440 34 L N 3.027 124.402 121.223 0.253 0.000 2.409 34 L HA 0.649 4.985 4.340 -0.006 0.000 0.272 34 L C -1.021 176.078 176.870 0.383 0.000 0.980 34 L CA -0.510 54.522 54.840 0.320 0.000 0.826 34 L CB 1.786 44.062 42.059 0.361 0.000 1.268 34 L HN 0.582 nan 8.230 nan 0.000 0.407 35 E N 3.855 124.296 120.200 0.402 0.000 2.073 35 E HA 0.318 4.664 4.350 -0.006 0.000 0.269 35 E C -2.117 174.760 176.600 0.462 0.000 0.917 35 E CA -0.218 56.448 56.400 0.444 0.000 0.757 35 E CB 0.604 30.517 29.700 0.356 0.000 1.111 35 E HN 0.448 nan 8.360 nan 0.000 0.410 36 Y N 4.168 124.670 120.300 0.337 0.000 2.376 36 Y HA 0.572 5.118 4.550 -0.006 0.000 0.340 36 Y C -1.405 174.710 175.900 0.358 0.000 0.965 36 Y CA -1.884 56.389 58.100 0.288 0.000 1.078 36 Y CB 1.246 39.839 38.460 0.222 0.000 1.193 36 Y HN 0.682 nan 8.280 nan 0.000 0.452 37 C N 7.322 126.640 119.300 0.029 0.000 2.482 37 C HA 0.697 5.153 4.460 -0.006 0.000 0.317 37 C C -1.511 173.282 174.990 -0.329 0.000 1.197 37 C CA -0.739 58.175 59.018 -0.174 0.000 1.432 37 C CB 0.418 28.103 27.740 -0.092 0.000 2.062 37 C HN 0.922 nan 8.230 nan 0.000 0.471 38 K N 3.936 124.141 120.400 -0.325 0.000 2.426 38 K HA 0.535 4.851 4.320 -0.006 0.000 0.254 38 K C -0.968 175.474 176.600 -0.263 0.000 0.936 38 K CA -0.178 55.961 56.287 -0.246 0.000 0.801 38 K CB 2.101 34.493 32.500 -0.180 0.000 1.139 38 K HN 0.637 nan 8.250 nan 0.000 0.424 39 S N 2.718 118.236 115.700 -0.304 0.000 2.498 39 S HA 0.210 4.677 4.470 -0.006 0.000 0.324 39 S C -0.867 173.510 174.600 -0.370 0.000 1.071 39 S CA -0.921 56.960 58.200 -0.532 0.000 1.113 39 S CB 0.837 63.342 63.200 -1.158 0.000 0.976 39 S HN 0.451 nan 8.310 nan 0.000 0.462 40 E N 1.233 121.265 120.200 -0.280 0.000 2.166 40 E HA 0.411 4.757 4.350 -0.006 0.000 0.275 40 E C -1.073 175.336 176.600 -0.317 0.000 0.941 40 E CA -0.731 55.510 56.400 -0.265 0.000 0.784 40 E CB 1.138 30.666 29.700 -0.286 0.000 1.115 40 E HN 0.397 nan 8.360 nan 0.000 0.399 41 c N 3.718 122.147 118.600 -0.286 0.000 2.251 41 c HA 0.270 4.837 4.570 -0.006 0.000 0.323 41 c C -0.145 173.502 174.090 -0.737 0.000 1.241 41 c CA -0.750 55.338 56.329 -0.401 0.000 1.601 41 c CB -0.814 41.596 42.510 -0.167 0.000 2.251 41 c HN 0.679 nan 8.230 nan 0.000 0.488 42 H N 2.636 121.387 119.070 -0.533 0.000 2.517 42 H HA 0.394 4.946 4.556 -0.006 0.000 0.317 42 H C -0.746 174.038 175.328 -0.908 0.000 1.080 42 H CA 0.136 55.863 56.048 -0.535 0.000 1.301 42 H CB 0.860 30.433 29.762 -0.316 0.000 1.425 42 H HN 0.504 nan 8.280 nan 0.000 0.471 43 F N 2.388 122.075 119.950 -0.438 0.000 2.469 43 F HA 0.263 4.787 4.527 -0.006 0.000 0.332 43 F C -0.517 174.874 175.800 -0.682 0.000 1.103 43 F CA -0.832 56.878 58.000 -0.483 0.000 0.979 43 F CB 1.132 39.903 39.000 -0.382 0.000 1.137 43 F HN 0.376 nan 8.300 nan 0.000 0.463 44 Y N 1.594 121.971 120.300 0.128 0.000 2.447 44 Y HA 0.300 4.846 4.550 -0.006 0.000 0.325 44 Y C 0.112 176.046 175.900 0.057 0.000 0.976 44 Y CA -1.852 56.296 58.100 0.079 0.000 1.280 44 Y CB 1.175 39.660 38.460 0.041 0.000 1.104 44 Y HN 0.720 nan 8.280 nan 0.000 0.486 45 N N 2.214 121.012 118.700 0.163 0.000 2.725 45 N HA -0.124 4.612 4.740 -0.006 0.000 0.256 45 N C 0.565 176.107 175.510 0.053 0.000 1.087 45 N CA 1.302 54.417 53.050 0.109 0.000 0.690 45 N CB -0.764 37.784 38.487 0.103 0.000 0.891 45 N HN 1.230 nan 8.380 nan 0.000 0.553 46 G N 0.289 109.087 108.800 -0.002 0.000 2.556 46 G HA2 -0.400 3.557 3.960 -0.006 0.000 0.283 46 G HA3 -0.400 3.557 3.960 -0.006 0.000 0.283 46 G C 0.864 175.513 174.900 -0.420 0.000 1.177 46 G CA 1.253 46.220 45.100 -0.222 0.000 0.978 46 G HN 1.336 nan 8.290 nan 0.000 0.554 47 T N -1.060 113.342 114.554 -0.253 0.000 3.144 47 T HA 0.320 4.666 4.350 -0.006 0.000 0.249 47 T C 1.817 176.528 174.700 0.020 0.000 1.089 47 T CA 1.361 63.403 62.100 -0.097 0.000 0.989 47 T CB 0.703 69.559 68.868 -0.019 0.000 0.992 47 T HN 0.754 nan 8.240 nan 0.000 0.540 48 Q N 1.495 121.313 119.800 0.030 0.000 1.985 48 Q HA -0.060 4.277 4.340 -0.006 0.000 0.207 48 Q C 1.112 177.153 176.000 0.069 0.000 0.996 48 Q CA 1.152 56.987 55.803 0.054 0.000 0.851 48 Q CB 0.158 28.933 28.738 0.062 0.000 0.921 48 Q HN 0.464 nan 8.270 nan 0.000 0.418 49 R N -0.091 120.471 120.500 0.103 0.000 2.480 49 R HA 0.514 4.850 4.340 -0.006 0.000 0.306 49 R C -1.924 174.453 176.300 0.128 0.000 0.958 49 R CA -0.453 55.723 56.100 0.127 0.000 0.861 49 R CB 1.916 32.317 30.300 0.168 0.000 1.171 49 R HN 0.071 nan 8.270 nan 0.000 0.445 50 V N 4.292 124.240 119.914 0.057 0.000 2.789 50 V HA 0.549 4.665 4.120 -0.006 0.000 0.311 50 V C -0.675 175.391 176.094 -0.047 0.000 1.073 50 V CA -0.888 61.362 62.300 -0.084 0.000 0.921 50 V CB 2.072 33.817 31.823 -0.130 0.000 1.009 50 V HN 0.712 nan 8.190 nan 0.000 0.426 51 R N 3.245 123.694 120.500 -0.085 0.000 2.513 51 R HA 0.700 5.036 4.340 -0.006 0.000 0.301 51 R C -1.905 174.395 176.300 0.000 0.000 0.968 51 R CA -0.715 55.392 56.100 0.012 0.000 0.872 51 R CB 1.765 32.126 30.300 0.102 0.000 1.177 51 R HN 0.588 nan 8.270 nan 0.000 0.444 52 L N 5.444 126.686 121.223 0.032 0.000 2.296 52 L HA 0.518 4.854 4.340 -0.006 0.000 0.286 52 L C -1.747 175.166 176.870 0.071 0.000 1.023 52 L CA -0.622 54.247 54.840 0.048 0.000 0.812 52 L CB 1.489 43.621 42.059 0.122 0.000 1.223 52 L HN 0.633 nan 8.230 nan 0.000 0.421 53 L N 6.535 127.784 121.223 0.042 0.000 2.457 53 L HA 0.592 4.929 4.340 -0.006 0.000 0.266 53 L C -1.367 175.481 176.870 -0.038 0.000 0.979 53 L CA -0.240 54.627 54.840 0.045 0.000 0.857 53 L CB 1.795 43.920 42.059 0.110 0.000 1.213 53 L HN 0.382 nan 8.230 nan 0.000 0.418 54 V N 5.534 125.432 119.914 -0.026 0.000 2.427 54 V HA 0.614 4.731 4.120 -0.006 0.000 0.286 54 V C 0.015 176.044 176.094 -0.108 0.000 1.034 54 V CA -0.531 61.679 62.300 -0.150 0.000 0.893 54 V CB 1.630 33.371 31.823 -0.136 0.000 0.982 54 V HN 0.690 nan 8.190 nan 0.000 0.452 55 R N 3.577 123.924 120.500 -0.255 0.000 2.513 55 R HA 0.577 4.913 4.340 -0.006 0.000 0.301 55 R C -1.759 174.247 176.300 -0.491 0.000 0.968 55 R CA -0.600 55.324 56.100 -0.293 0.000 0.872 55 R CB 1.912 32.065 30.300 -0.245 0.000 1.177 55 R HN 0.626 nan 8.270 nan 0.000 0.444 56 Y N 2.488 122.620 120.300 -0.280 0.000 2.341 56 Y HA 0.448 4.995 4.550 -0.004 0.000 0.337 56 Y C -0.450 175.270 175.900 -0.300 0.000 1.014 56 Y CA -0.552 57.477 58.100 -0.118 0.000 1.111 56 Y CB 1.109 39.606 38.460 0.061 0.000 1.194 56 Y HN 0.389 nan 8.280 nan 0.000 0.462 57 F N 2.716 122.836 119.950 0.282 0.000 2.540 57 F HA 0.355 4.879 4.527 -0.005 0.000 0.317 57 F C -0.929 175.097 175.800 0.377 0.000 1.104 57 F CA -1.346 56.833 58.000 0.297 0.000 0.913 57 F CB 1.303 40.489 39.000 0.309 0.000 1.170 57 F HN 0.333 nan 8.300 nan 0.000 0.450 58 Y N 4.851 125.365 120.300 0.357 0.000 2.328 58 Y HA 0.422 4.969 4.550 -0.005 0.000 0.337 58 Y C 0.456 176.486 175.900 0.217 0.000 0.966 58 Y CA -1.107 57.147 58.100 0.255 0.000 1.136 58 Y CB 0.224 38.776 38.460 0.153 0.000 1.170 58 Y HN 0.783 nan 8.280 nan 0.000 0.470 59 N N 2.750 121.256 118.700 -0.323 0.000 1.347 59 N HA -0.358 4.379 4.740 -0.006 0.000 0.141 59 N C 0.526 176.075 175.510 0.065 0.000 0.677 59 N CA 2.342 55.176 53.050 -0.361 0.000 1.016 59 N CB -0.945 36.965 38.487 -0.962 0.000 1.268 59 N HN 0.772 nan 8.380 nan 0.000 0.487 60 L N 0.963 122.204 121.223 0.030 0.000 2.628 60 L HA 0.246 4.582 4.340 -0.006 0.000 0.229 60 L C 0.378 177.374 176.870 0.210 0.000 1.137 60 L CA 0.316 55.254 54.840 0.163 0.000 0.909 60 L CB -0.086 42.054 42.059 0.135 0.000 1.137 60 L HN 0.268 nan 8.230 nan 0.000 0.470 61 E N 0.852 121.195 120.200 0.239 0.000 2.238 61 E HA 0.212 4.558 4.350 -0.006 0.000 0.267 61 E C -0.894 175.909 176.600 0.338 0.000 0.887 61 E CA -0.451 56.111 56.400 0.270 0.000 0.769 61 E CB 2.527 32.328 29.700 0.169 0.000 1.187 61 E HN 0.047 nan 8.360 nan 0.000 0.416 62 E N 1.898 122.239 120.200 0.236 0.000 2.229 62 E HA 0.043 4.390 4.350 -0.006 0.000 0.283 62 E C 0.069 176.656 176.600 -0.022 0.000 1.030 62 E CA 0.059 56.392 56.400 -0.112 0.000 0.836 62 E CB 0.437 30.006 29.700 -0.218 0.000 1.068 62 E HN 0.489 nan 8.360 nan 0.000 0.401 63 N N 4.109 122.799 118.700 -0.018 0.000 2.193 63 N HA 0.152 4.888 4.740 -0.006 0.000 0.210 63 N C -0.616 174.901 175.510 0.011 0.000 1.215 63 N CA -0.328 52.735 53.050 0.021 0.000 0.901 63 N CB 0.609 39.126 38.487 0.051 0.000 1.060 63 N HN 0.311 nan 8.380 nan 0.000 0.508 64 L N 0.258 121.508 121.223 0.045 0.000 2.518 64 L HA 0.632 4.968 4.340 -0.006 0.000 0.257 64 L C -1.743 175.291 176.870 0.273 0.000 0.980 64 L CA -0.665 54.251 54.840 0.127 0.000 0.837 64 L CB 1.822 43.903 42.059 0.036 0.000 1.410 64 L HN 0.370 nan 8.230 nan 0.000 0.410 65 R N 2.291 122.980 120.500 0.314 0.000 2.734 65 R HA 0.680 5.016 4.340 -0.006 0.000 0.271 65 R C -2.043 174.457 176.300 0.332 0.000 1.021 65 R CA -0.786 55.499 56.100 0.309 0.000 0.893 65 R CB 1.510 31.868 30.300 0.097 0.000 1.244 65 R HN 0.486 nan 8.270 nan 0.000 0.464 66 F N 1.814 121.794 119.950 0.050 0.000 2.553 66 F HA 0.367 4.890 4.527 -0.007 0.000 0.335 66 F C -1.403 174.302 175.800 -0.159 0.000 1.148 66 F CA -0.770 57.105 58.000 -0.210 0.000 0.963 66 F CB 1.790 40.461 39.000 -0.549 0.000 1.217 66 F HN 0.629 nan 8.300 nan 0.000 0.441 67 D N 3.452 123.476 120.400 -0.627 0.000 2.349 67 D HA 0.166 4.802 4.640 -0.006 0.000 0.232 67 D C 1.047 176.991 176.300 -0.592 0.000 1.071 67 D CA 0.128 53.888 54.000 -0.402 0.000 0.832 67 D CB 1.931 42.584 40.800 -0.246 0.000 1.086 67 D HN 0.599 nan 8.370 nan 0.000 0.504 68 S N 2.943 118.465 115.700 -0.296 0.000 2.387 68 S HA -0.240 4.227 4.470 -0.006 0.000 0.230 68 S C 1.086 175.583 174.600 -0.171 0.000 1.035 68 S CA 1.034 59.141 58.200 -0.155 0.000 1.014 68 S CB -0.070 63.160 63.200 0.051 0.000 0.836 68 S HN 0.454 nan 8.310 nan 0.000 0.466 69 D N 0.711 121.025 120.400 -0.142 0.000 2.378 69 D HA 0.099 4.735 4.640 -0.006 0.000 0.222 69 D C 1.649 177.864 176.300 -0.142 0.000 0.980 69 D CA 0.376 54.311 54.000 -0.109 0.000 0.907 69 D CB -0.002 40.751 40.800 -0.078 0.000 0.899 69 D HN 0.429 nan 8.370 nan 0.000 0.527 70 V N -1.119 118.656 119.914 -0.231 0.000 2.922 70 V HA 0.277 4.393 4.120 -0.006 0.000 0.242 70 V C 2.004 177.954 176.094 -0.240 0.000 1.094 70 V CA 1.025 63.191 62.300 -0.223 0.000 1.106 70 V CB 0.376 32.045 31.823 -0.257 0.000 0.799 70 V HN 0.309 nan 8.190 nan 0.000 0.474 71 G N 0.324 108.897 108.800 -0.379 0.000 2.258 71 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.233 71 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.233 71 G C 0.109 174.867 174.900 -0.237 0.000 1.006 71 G CA 0.309 45.256 45.100 -0.254 0.000 0.620 71 G HN 0.527 nan 8.290 nan 0.000 0.511 72 E N -1.002 119.003 120.200 -0.326 0.000 2.445 72 E HA 0.666 5.012 4.350 -0.006 0.000 0.273 72 E C -0.923 175.584 176.600 -0.156 0.000 0.961 72 E CA -1.162 55.194 56.400 -0.073 0.000 0.807 72 E CB 1.221 30.968 29.700 0.078 0.000 1.362 72 E HN 0.045 nan 8.360 nan 0.000 0.453 73 F N 0.931 121.026 119.950 0.241 0.000 2.406 73 F HA 0.338 4.861 4.527 -0.006 0.000 0.327 73 F C 0.692 176.553 175.800 0.102 0.000 1.153 73 F CA 0.020 58.179 58.000 0.265 0.000 1.218 73 F CB 0.653 39.880 39.000 0.378 0.000 1.215 73 F HN -0.047 nan 8.300 nan 0.000 0.570 74 R N 1.433 122.096 120.500 0.273 0.000 2.510 74 R HA 0.442 4.779 4.340 -0.006 0.000 0.287 74 R C -1.064 175.298 176.300 0.103 0.000 1.084 74 R CA -1.032 55.145 56.100 0.128 0.000 0.934 74 R CB 1.571 31.899 30.300 0.047 0.000 1.201 74 R HN 0.712 nan 8.270 nan 0.000 0.431 75 A N 2.224 125.076 122.820 0.053 0.000 2.511 75 A HA 0.214 4.530 4.320 -0.006 0.000 0.242 75 A C 1.055 178.649 177.584 0.017 0.000 1.069 75 A CA -0.136 51.910 52.037 0.015 0.000 0.763 75 A CB 0.459 19.447 19.000 -0.019 0.000 1.001 75 A HN 0.487 nan 8.150 nan 0.000 0.498 76 V N 1.933 121.856 119.914 0.014 0.000 3.307 76 V HA 0.097 4.213 4.120 -0.006 0.000 0.253 76 V C 1.159 177.259 176.094 0.011 0.000 1.149 76 V CA 1.842 64.149 62.300 0.011 0.000 1.112 76 V CB -0.531 31.294 31.823 0.003 0.000 0.777 76 V HN 1.123 nan 8.190 nan 0.000 0.464 77 T N -5.151 109.408 114.554 0.007 0.000 2.816 77 T HA 0.354 4.700 4.350 -0.006 0.000 0.299 77 T C 0.531 175.226 174.700 -0.008 0.000 1.230 77 T CA -0.563 61.543 62.100 0.009 0.000 1.007 77 T CB 2.128 71.012 68.868 0.027 0.000 1.289 77 T HN -0.135 nan 8.240 nan 0.000 0.508 78 E N -0.037 120.157 120.200 -0.009 0.000 2.065 78 E HA -0.139 4.207 4.350 -0.006 0.000 0.201 78 E C 1.942 178.514 176.600 -0.046 0.000 1.016 78 E CA 1.163 57.547 56.400 -0.025 0.000 0.818 78 E CB -0.434 29.255 29.700 -0.018 0.000 0.749 78 E HN 0.538 nan 8.360 nan 0.000 0.453 79 L N 0.347 121.549 121.223 -0.034 0.000 2.197 79 L HA -0.150 4.187 4.340 -0.006 0.000 0.215 79 L C 2.031 178.837 176.870 -0.107 0.000 1.095 79 L CA 2.117 56.921 54.840 -0.060 0.000 0.764 79 L CB -0.829 41.222 42.059 -0.012 0.000 0.897 79 L HN 0.184 nan 8.230 nan 0.000 0.436 80 G N -2.403 106.341 108.800 -0.093 0.000 3.088 80 G HA2 -0.054 3.903 3.960 -0.006 0.000 0.217 80 G HA3 -0.054 3.903 3.960 -0.006 0.000 0.217 80 G C 1.646 176.438 174.900 -0.179 0.000 1.159 80 G CA 0.156 45.166 45.100 -0.151 0.000 0.760 80 G HN 0.282 nan 8.290 nan 0.000 0.550 81 R N 1.007 121.428 120.500 -0.132 0.000 2.083 81 R HA -0.076 4.260 4.340 -0.006 0.000 0.237 81 R C -0.357 175.836 176.300 -0.177 0.000 1.137 81 R CA 1.631 57.658 56.100 -0.121 0.000 0.951 81 R CB -0.769 29.481 30.300 -0.084 0.000 0.851 81 R HN 0.233 nan 8.270 nan 0.000 0.434 82 P HA -0.155 nan 4.420 nan 0.000 0.216 82 P C 0.318 177.387 177.300 -0.384 0.000 1.153 82 P CA 1.584 64.536 63.100 -0.246 0.000 0.858 82 P CB -0.116 31.442 31.700 -0.236 0.000 0.789 83 D N -0.807 119.256 120.400 -0.562 0.000 2.183 83 D HA -0.075 4.561 4.640 -0.006 0.000 0.203 83 D C 1.972 177.759 176.300 -0.855 0.000 0.969 83 D CA 1.299 54.670 54.000 -1.048 0.000 0.842 83 D CB -0.650 39.320 40.800 -1.383 0.000 0.957 83 D HN 0.101 nan 8.370 nan 0.000 0.484 84 A N 1.702 124.266 122.820 -0.427 0.000 1.858 84 A HA -0.228 4.088 4.320 -0.006 0.000 0.216 84 A C 2.115 179.662 177.584 -0.061 0.000 1.190 84 A CA 1.523 53.481 52.037 -0.132 0.000 0.617 84 A CB -0.600 18.384 19.000 -0.027 0.000 0.827 84 A HN 0.196 nan 8.150 nan 0.000 0.443 85 E N -0.438 119.700 120.200 -0.103 0.000 2.051 85 E HA -0.243 4.103 4.350 -0.006 0.000 0.192 85 E C 2.051 178.627 176.600 -0.040 0.000 0.991 85 E CA 1.251 57.621 56.400 -0.048 0.000 0.799 85 E CB -0.304 29.356 29.700 -0.068 0.000 0.748 85 E HN 0.662 nan 8.360 nan 0.000 0.449 86 N N 0.584 119.197 118.700 -0.145 0.000 2.058 86 N HA -0.181 4.555 4.740 -0.006 0.000 0.191 86 N C 1.425 177.004 175.510 0.115 0.000 1.037 86 N CA 1.425 54.422 53.050 -0.089 0.000 0.848 86 N CB -0.224 38.118 38.487 -0.241 0.000 1.021 86 N HN 0.197 nan 8.380 nan 0.000 0.422 87 W N 1.094 122.339 121.300 -0.092 0.000 2.402 87 W HA 0.139 4.796 4.660 -0.004 0.000 0.286 87 W C 1.753 178.406 176.519 0.224 0.000 1.221 87 W CA 0.287 57.642 57.345 0.016 0.000 1.257 87 W CB -1.192 28.089 29.460 -0.298 0.000 1.120 87 W HN 0.189 nan 8.180 nan 0.000 0.551 88 N N 0.031 118.977 118.700 0.411 0.000 2.459 88 N HA -0.114 4.622 4.740 -0.006 0.000 0.181 88 N C 1.679 177.333 175.510 0.240 0.000 1.046 88 N CA 1.507 54.772 53.050 0.358 0.000 0.904 88 N CB -0.520 38.134 38.487 0.279 0.000 0.964 88 N HN 0.117 nan 8.380 nan 0.000 0.444 89 S N -0.401 115.416 115.700 0.195 0.000 2.631 89 S HA 0.092 4.558 4.470 -0.006 0.000 0.217 89 S C 0.537 175.225 174.600 0.147 0.000 0.958 89 S CA -0.193 58.089 58.200 0.137 0.000 0.920 89 S CB 0.019 63.272 63.200 0.090 0.000 0.776 89 S HN 0.156 nan 8.310 nan 0.000 0.517 90 Q N 2.138 122.064 119.800 0.210 0.000 2.626 90 Q HA 0.292 4.629 4.340 -0.006 0.000 0.239 90 Q C -1.816 174.312 176.000 0.213 0.000 1.101 90 Q CA -2.429 53.494 55.803 0.200 0.000 0.918 90 Q CB 1.416 30.294 28.738 0.233 0.000 1.151 90 Q HN 0.328 nan 8.270 nan 0.000 0.531 91 P HA -0.271 nan 4.420 nan 0.000 0.216 91 P C 0.495 177.867 177.300 0.120 0.000 1.154 91 P CA 1.497 64.671 63.100 0.124 0.000 0.865 91 P CB 0.470 32.223 31.700 0.088 0.000 0.789 92 E N -1.267 119.006 120.200 0.122 0.000 2.058 92 E HA -0.187 4.159 4.350 -0.006 0.000 0.194 92 E C 2.048 178.742 176.600 0.157 0.000 0.997 92 E CA 0.951 57.418 56.400 0.112 0.000 0.801 92 E CB -0.606 29.152 29.700 0.097 0.000 0.746 92 E HN 0.191 nan 8.360 nan 0.000 0.450 93 F N 1.702 121.662 119.950 0.016 0.000 2.075 93 F HA -0.153 4.370 4.527 -0.007 0.000 0.297 93 F C 2.083 177.895 175.800 0.021 0.000 1.113 93 F CA 1.167 59.161 58.000 -0.011 0.000 1.218 93 F CB -0.484 38.489 39.000 -0.045 0.000 0.984 93 F HN -0.082 nan 8.300 nan 0.000 0.472 94 L N -0.068 121.185 121.223 0.050 0.000 1.990 94 L HA -0.277 4.059 4.340 -0.006 0.000 0.213 94 L C 2.505 179.328 176.870 -0.079 0.000 1.072 94 L CA 2.001 56.829 54.840 -0.020 0.000 0.755 94 L CB -0.758 41.392 42.059 0.151 0.000 0.889 94 L HN 0.135 nan 8.230 nan 0.000 0.432 95 E N -0.055 120.139 120.200 -0.010 0.000 2.070 95 E HA -0.305 4.041 4.350 -0.006 0.000 0.197 95 E C 2.126 178.688 176.600 -0.063 0.000 1.004 95 E CA 1.601 57.994 56.400 -0.011 0.000 0.805 95 E CB -0.139 29.572 29.700 0.018 0.000 0.744 95 E HN 0.361 nan 8.360 nan 0.000 0.451 96 Q N -0.300 119.442 119.800 -0.097 0.000 2.084 96 Q HA -0.242 4.094 4.340 -0.006 0.000 0.202 96 Q C 1.873 177.740 176.000 -0.222 0.000 0.978 96 Q CA 1.705 57.436 55.803 -0.121 0.000 0.844 96 Q CB -0.051 28.642 28.738 -0.075 0.000 0.898 96 Q HN -0.027 nan 8.270 nan 0.000 0.426 97 K N 0.599 120.743 120.400 -0.425 0.000 2.025 97 K HA -0.085 4.231 4.320 -0.006 0.000 0.207 97 K C 1.961 178.343 176.600 -0.363 0.000 1.049 97 K CA 1.429 57.349 56.287 -0.610 0.000 0.933 97 K CB -0.025 31.786 32.500 -1.149 0.000 0.714 97 K HN 0.155 nan 8.250 nan 0.000 0.438 98 R N -0.656 119.757 120.500 -0.144 0.000 2.193 98 R HA -0.024 4.313 4.340 -0.006 0.000 0.229 98 R C 1.849 178.167 176.300 0.030 0.000 1.110 98 R CA 1.078 57.219 56.100 0.069 0.000 0.988 98 R CB -0.146 30.211 30.300 0.095 0.000 0.871 98 R HN 0.174 nan 8.270 nan 0.000 0.458 99 A N 0.678 123.485 122.820 -0.021 0.000 2.195 99 A HA -0.005 4.311 4.320 -0.006 0.000 0.210 99 A C 1.490 179.072 177.584 -0.004 0.000 1.165 99 A CA 0.209 52.242 52.037 -0.007 0.000 0.806 99 A CB 0.074 19.062 19.000 -0.020 0.000 0.847 99 A HN 0.222 nan 8.150 nan 0.000 0.482 100 E N 0.255 120.447 120.200 -0.012 0.000 2.265 100 E HA -0.126 4.220 4.350 -0.006 0.000 0.196 100 E C 1.586 178.228 176.600 0.070 0.000 0.996 100 E CA 1.149 57.556 56.400 0.011 0.000 0.832 100 E CB -0.247 29.500 29.700 0.079 0.000 0.756 100 E HN 0.481 nan 8.360 nan 0.000 0.491 101 V N 1.548 121.518 119.914 0.092 0.000 2.720 101 V HA -0.222 3.894 4.120 -0.006 0.000 0.256 101 V C 1.519 177.667 176.094 0.090 0.000 1.082 101 V CA 1.687 64.049 62.300 0.102 0.000 1.101 101 V CB -0.327 31.545 31.823 0.082 0.000 0.693 101 V HN 0.211 nan 8.190 nan 0.000 0.479 102 D N -0.018 120.420 120.400 0.064 0.000 2.615 102 D HA -0.037 4.600 4.640 -0.006 0.000 0.259 102 D C 2.397 178.728 176.300 0.052 0.000 0.999 102 D CA 1.630 55.669 54.000 0.066 0.000 0.938 102 D CB -0.169 40.658 40.800 0.045 0.000 1.121 102 D HN 0.584 nan 8.370 nan 0.000 0.487 103 T N -0.873 113.680 114.554 -0.002 0.000 2.962 103 T HA -0.021 4.325 4.350 -0.006 0.000 0.270 103 T C 1.901 176.543 174.700 -0.096 0.000 1.088 103 T CA 0.896 62.957 62.100 -0.066 0.000 1.127 103 T CB -0.057 68.752 68.868 -0.098 0.000 0.883 103 T HN -0.064 nan 8.240 nan 0.000 0.493 104 V N -0.533 119.329 119.914 -0.088 0.000 3.001 104 V HA 0.103 4.219 4.120 -0.006 0.000 0.228 104 V C 2.895 178.975 176.094 -0.023 0.000 1.204 104 V CA 0.250 62.432 62.300 -0.198 0.000 1.247 104 V CB -0.543 30.858 31.823 -0.703 0.000 1.093 104 V HN 0.491 nan 8.190 nan 0.000 0.504 105 c N 0.841 119.489 118.600 0.081 0.000 2.440 105 c HA -0.170 4.396 4.570 -0.006 0.000 0.282 105 c C 2.905 177.259 174.090 0.440 0.000 1.223 105 c CA 1.439 57.963 56.329 0.326 0.000 1.744 105 c CB -1.146 41.501 42.510 0.228 0.000 2.061 105 c HN 0.473 nan 8.230 nan 0.000 0.456 106 R N -0.472 120.228 120.500 0.333 0.000 2.105 106 R HA -0.168 4.168 4.340 -0.006 0.000 0.239 106 R C 2.102 178.512 176.300 0.183 0.000 1.135 106 R CA 1.962 58.229 56.100 0.278 0.000 0.967 106 R CB -0.688 29.723 30.300 0.185 0.000 0.861 106 R HN 0.744 nan 8.270 nan 0.000 0.442 107 H N 1.336 120.437 119.070 0.052 0.000 2.267 107 H HA -0.072 4.481 4.556 -0.006 0.000 0.297 107 H C 1.741 177.012 175.328 -0.096 0.000 1.080 107 H CA 2.060 58.092 56.048 -0.027 0.000 1.278 107 H CB -0.165 29.559 29.762 -0.064 0.000 1.365 107 H HN 0.094 nan 8.280 nan 0.000 0.489 108 N N -0.405 118.176 118.700 -0.198 0.000 2.223 108 N HA -0.188 4.548 4.740 -0.006 0.000 0.185 108 N C 1.746 176.951 175.510 -0.509 0.000 1.016 108 N CA 1.182 53.938 53.050 -0.490 0.000 0.863 108 N CB -0.623 37.718 38.487 -0.244 0.000 0.983 108 N HN 0.471 nan 8.380 nan 0.000 0.429 109 Y N 2.045 122.185 120.300 -0.267 0.000 2.224 109 Y HA -0.157 4.389 4.550 -0.006 0.000 0.289 109 Y C 1.994 177.729 175.900 -0.274 0.000 1.146 109 Y CA 1.591 59.497 58.100 -0.323 0.000 1.182 109 Y CB -0.040 38.091 38.460 -0.548 0.000 0.983 109 Y HN 0.117 nan 8.280 nan 0.000 0.524 110 E N -0.217 119.865 120.200 -0.197 0.000 2.208 110 E HA -0.145 4.201 4.350 -0.006 0.000 0.193 110 E C 2.153 178.592 176.600 -0.267 0.000 0.988 110 E CA 1.265 57.546 56.400 -0.198 0.000 0.828 110 E CB -0.106 29.531 29.700 -0.106 0.000 0.763 110 E HN 0.544 nan 8.360 nan 0.000 0.478 111 I N 0.162 120.488 120.570 -0.407 0.000 2.233 111 I HA -0.202 3.964 4.170 -0.006 0.000 0.243 111 I C 1.630 177.688 176.117 -0.098 0.000 1.093 111 I CA 0.842 61.949 61.300 -0.321 0.000 1.380 111 I CB -0.096 37.582 38.000 -0.536 0.000 1.067 111 I HN 0.062 nan 8.210 nan 0.000 0.413 112 F N 0.386 120.208 119.950 -0.214 0.000 2.407 112 F HA -0.142 4.381 4.527 -0.006 0.000 0.299 112 F C 2.177 177.660 175.800 -0.528 0.000 1.097 112 F CA 0.633 58.340 58.000 -0.489 0.000 1.422 112 F CB -0.974 37.732 39.000 -0.489 0.000 1.067 112 F HN 0.129 nan 8.300 nan 0.000 0.539 113 D N 0.177 120.364 120.400 -0.356 0.000 2.384 113 D HA -0.139 4.497 4.640 -0.006 0.000 0.222 113 D C 1.397 177.617 176.300 -0.132 0.000 0.976 113 D CA 0.643 54.420 54.000 -0.372 0.000 0.915 113 D CB -0.109 40.437 40.800 -0.425 0.000 0.896 113 D HN 0.249 nan 8.370 nan 0.000 0.523 114 N N -0.618 118.088 118.700 0.010 0.000 2.409 114 N HA -0.028 4.709 4.740 -0.006 0.000 0.174 114 N C 1.194 176.849 175.510 0.242 0.000 1.037 114 N CA 0.494 53.621 53.050 0.129 0.000 0.898 114 N CB 0.201 38.780 38.487 0.153 0.000 1.010 114 N HN 0.364 nan 8.380 nan 0.000 0.445 115 F N -1.998 117.913 119.950 -0.066 0.000 2.815 115 F HA 0.435 4.958 4.527 -0.006 0.000 0.328 115 F C 1.497 177.224 175.800 -0.121 0.000 0.982 115 F CA -0.381 57.564 58.000 -0.091 0.000 1.154 115 F CB -0.345 38.589 39.000 -0.109 0.000 0.980 115 F HN -0.243 nan 8.300 nan 0.000 0.603 116 L N 0.457 121.312 121.223 -0.613 0.000 2.116 116 L HA 0.058 4.394 4.340 -0.006 0.000 0.200 116 L C 2.439 179.232 176.870 -0.130 0.000 1.084 116 L CA 0.815 55.382 54.840 -0.454 0.000 0.766 116 L CB -0.783 40.923 42.059 -0.588 0.000 0.930 116 L HN -0.038 nan 8.230 nan 0.000 0.453 117 V N 0.793 120.623 119.914 -0.141 0.000 2.370 117 V HA -0.188 3.928 4.120 -0.006 0.000 0.252 117 V C -0.207 175.914 176.094 0.045 0.000 1.068 117 V CA 2.139 64.420 62.300 -0.032 0.000 1.061 117 V CB -1.814 29.932 31.823 -0.129 0.000 0.656 117 V HN 0.470 nan 8.190 nan 0.000 0.455 118 P HA 0.011 nan 4.420 nan 0.000 0.261 118 P C 0.654 178.008 177.300 0.090 0.000 1.268 118 P CA -0.020 63.114 63.100 0.057 0.000 0.833 118 P CB -0.026 31.694 31.700 0.033 0.000 1.231 119 R N 1.900 122.444 120.500 0.074 0.000 2.523 119 R HA 0.027 4.363 4.340 -0.006 0.000 0.281 119 R C -0.276 176.157 176.300 0.221 0.000 0.969 119 R CA 0.598 56.732 56.100 0.058 0.000 1.093 119 R CB 0.228 30.449 30.300 -0.133 0.000 0.917 119 R HN 0.034 nan 8.270 nan 0.000 0.408 120 R N 3.274 123.891 120.500 0.194 0.000 2.584 120 R HA 0.400 4.736 4.340 -0.006 0.000 0.276 120 R C -1.546 174.898 176.300 0.240 0.000 1.046 120 R CA -0.868 55.407 56.100 0.292 0.000 0.906 120 R CB 2.362 32.795 30.300 0.222 0.000 1.215 120 R HN 0.346 nan 8.270 nan 0.000 0.449 121 V N 2.033 122.135 119.914 0.313 0.000 2.709 121 V HA 0.306 4.423 4.120 -0.006 0.000 0.308 121 V C -0.214 175.991 176.094 0.185 0.000 1.062 121 V CA -0.944 61.485 62.300 0.216 0.000 0.901 121 V CB 2.576 34.530 31.823 0.219 0.000 1.003 121 V HN 0.632 nan 8.190 nan 0.000 0.425 122 E N 5.700 125.966 120.200 0.110 0.000 2.259 122 E HA 0.324 4.671 4.350 -0.006 0.000 0.281 122 E C -2.379 174.236 176.600 0.025 0.000 1.027 122 E CA -1.597 54.827 56.400 0.039 0.000 0.838 122 E CB 1.372 31.098 29.700 0.044 0.000 1.066 122 E HN 0.460 nan 8.360 nan 0.000 0.401 123 P HA -0.018 nan 4.420 nan 0.000 0.270 123 P C -0.594 176.720 177.300 0.023 0.000 1.223 123 P CA -0.187 62.917 63.100 0.007 0.000 0.785 123 P CB 0.612 32.162 31.700 -0.250 0.000 0.923 124 T N 1.363 115.960 114.554 0.072 0.000 2.874 124 T HA 0.289 4.635 4.350 -0.006 0.000 0.321 124 T C 0.000 174.729 174.700 0.048 0.000 1.075 124 T CA -0.391 61.742 62.100 0.055 0.000 0.966 124 T CB 0.173 69.084 68.868 0.071 0.000 1.001 124 T HN 0.075 nan 8.240 nan 0.000 0.476 125 V N 4.412 124.334 119.914 0.014 0.000 2.432 125 V HA 0.497 4.613 4.120 -0.006 0.000 0.275 125 V C 0.537 176.649 176.094 0.030 0.000 1.043 125 V CA -0.355 61.943 62.300 -0.004 0.000 0.925 125 V CB 1.159 32.950 31.823 -0.054 0.000 0.985 125 V HN 0.849 nan 8.190 nan 0.000 0.466 126 T N 3.959 118.546 114.554 0.054 0.000 2.900 126 T HA 0.686 5.033 4.350 -0.006 0.000 0.295 126 T C -0.766 173.995 174.700 0.101 0.000 1.044 126 T CA -0.453 61.720 62.100 0.121 0.000 0.995 126 T CB 2.105 71.092 68.868 0.198 0.000 1.072 126 T HN 0.353 nan 8.240 nan 0.000 0.473 127 V N 3.621 123.626 119.914 0.151 0.000 2.709 127 V HA 0.818 4.935 4.120 -0.006 0.000 0.308 127 V C -1.463 174.682 176.094 0.084 0.000 1.062 127 V CA -0.841 61.482 62.300 0.038 0.000 0.901 127 V CB 1.371 33.257 31.823 0.105 0.000 1.003 127 V HN 0.977 nan 8.190 nan 0.000 0.425 128 Y N 3.623 123.810 120.300 -0.187 0.000 2.662 128 Y HA 0.809 5.355 4.550 -0.006 0.000 0.334 128 Y C -3.335 172.317 175.900 -0.413 0.000 1.185 128 Y CA -2.381 55.541 58.100 -0.296 0.000 1.074 128 Y CB 1.609 40.032 38.460 -0.062 0.000 1.330 128 Y HN 0.433 nan 8.280 nan 0.000 0.458 129 P HA 0.439 nan 4.420 nan 0.000 0.290 129 P C -0.980 176.388 177.300 0.113 0.000 1.283 129 P CA -0.303 62.627 63.100 -0.283 0.000 0.869 129 P CB 2.467 33.837 31.700 -0.551 0.000 1.100 130 T N -2.160 112.458 114.554 0.106 0.000 2.924 130 T HA 0.524 4.871 4.350 -0.006 0.000 0.291 130 T C -0.668 174.088 174.700 0.093 0.000 1.045 130 T CA -0.943 61.245 62.100 0.145 0.000 1.015 130 T CB 0.963 69.887 68.868 0.093 0.000 1.103 130 T HN 0.442 nan 8.240 nan 0.000 0.496 131 K N 0.451 120.869 120.400 0.029 0.000 6.074 131 K HA -0.091 4.226 4.320 -0.006 0.000 0.850 131 K C 0.466 176.943 176.600 -0.205 0.000 2.043 131 K CA 0.759 56.998 56.287 -0.080 0.000 1.609 131 K CB -1.490 30.931 32.500 -0.131 0.000 2.376 131 K HN 1.207 nan 8.250 nan 0.000 0.262 132 T N -0.035 114.421 114.554 -0.163 0.000 3.409 132 T HA 0.447 4.793 4.350 -0.006 0.000 0.242 132 T C 1.146 175.783 174.700 -0.105 0.000 1.000 132 T CA 2.386 64.354 62.100 -0.221 0.000 1.180 132 T CB -0.049 68.759 68.868 -0.099 0.000 1.210 132 T HN 1.179 nan 8.240 nan 0.000 0.373 133 Q N -0.977 118.793 119.800 -0.050 0.000 3.433 133 Q HA 0.058 4.394 4.340 -0.006 0.000 0.211 133 Q C 0.354 176.349 176.000 -0.007 0.000 2.748 133 Q CA 3.057 58.846 55.803 -0.024 0.000 0.279 133 Q CB -3.026 25.697 28.738 -0.026 0.000 0.284 133 Q HN 1.624 nan 8.270 nan 0.000 0.472 134 P HA 0.992 nan 4.420 nan 0.000 0.271 134 P C 1.643 178.953 177.300 0.017 0.000 1.256 134 P CA 2.361 65.466 63.100 0.009 0.000 0.746 134 P CB -0.552 31.154 31.700 0.010 0.000 1.957 135 L N -1.973 119.262 121.223 0.020 0.000 2.357 135 L HA 0.395 4.731 4.340 -0.006 0.000 0.220 135 L C 1.225 178.120 176.870 0.042 0.000 1.123 135 L CA 3.435 58.293 54.840 0.030 0.000 0.782 135 L CB -2.197 39.875 42.059 0.023 0.000 0.910 135 L HN 1.599 nan 8.230 nan 0.000 0.442 136 E N -2.286 117.925 120.200 0.019 0.000 7.649 136 E HA -0.020 4.327 4.350 -0.006 0.000 0.450 136 E C -0.160 176.441 176.600 0.002 0.000 0.513 136 E CA 0.372 56.754 56.400 -0.031 0.000 1.039 136 E CB -2.194 27.564 29.700 0.097 0.000 0.963 136 E HN 2.119 nan 8.360 nan 0.000 0.262 137 H N 1.827 120.713 119.070 -0.307 0.000 3.139 137 H HA 0.455 5.007 4.556 -0.006 0.000 0.322 137 H C -0.738 174.428 175.328 -0.269 0.000 1.345 137 H CA -0.421 55.521 56.048 -0.176 0.000 1.637 137 H CB 0.388 30.094 29.762 -0.094 0.000 1.959 137 H HN 0.736 nan 8.280 nan 0.000 0.586 138 H N 2.695 121.854 119.070 0.149 0.000 2.473 138 H HA 0.167 4.719 4.556 -0.006 0.000 0.327 138 H C 0.378 175.687 175.328 -0.031 0.000 1.105 138 H CA -0.489 55.553 56.048 -0.009 0.000 1.280 138 H CB 1.230 30.988 29.762 -0.007 0.000 1.450 138 H HN 0.677 nan 8.280 nan 0.000 0.492 139 N N 1.531 120.207 118.700 -0.039 0.000 2.143 139 N HA 0.165 4.901 4.740 -0.006 0.000 0.222 139 N C -0.982 174.455 175.510 -0.122 0.000 1.264 139 N CA -0.226 52.784 53.050 -0.066 0.000 0.897 139 N CB 1.178 39.599 38.487 -0.110 0.000 1.092 139 N HN 0.273 nan 8.380 nan 0.000 0.516 140 L N 0.677 121.812 121.223 -0.146 0.000 2.438 140 L HA 0.584 4.920 4.340 -0.006 0.000 0.270 140 L C -1.880 174.791 176.870 -0.331 0.000 0.972 140 L CA -0.970 53.740 54.840 -0.217 0.000 0.831 140 L CB 2.055 44.027 42.059 -0.146 0.000 1.273 140 L HN 0.059 nan 8.230 nan 0.000 0.405 141 L N 5.765 126.692 121.223 -0.494 0.000 2.298 141 L HA 0.641 4.977 4.340 -0.006 0.000 0.284 141 L C -1.015 175.616 176.870 -0.398 0.000 1.013 141 L CA -0.277 54.161 54.840 -0.670 0.000 0.824 141 L CB 1.687 43.094 42.059 -1.085 0.000 1.221 141 L HN 0.379 nan 8.230 nan 0.000 0.418 142 V N 4.424 124.086 119.914 -0.420 0.000 2.383 142 V HA 0.256 4.372 4.120 -0.006 0.000 0.275 142 V C -0.033 175.888 176.094 -0.288 0.000 1.036 142 V CA -0.601 61.483 62.300 -0.360 0.000 0.889 142 V CB 1.271 32.675 31.823 -0.698 0.000 0.985 142 V HN 0.896 nan 8.190 nan 0.000 0.459 143 c N 5.548 124.153 118.600 0.008 0.000 2.239 143 c HA 0.593 5.159 4.570 -0.006 0.000 0.325 143 c C 0.771 174.788 174.090 -0.122 0.000 1.231 143 c CA -0.328 55.904 56.329 -0.161 0.000 1.652 143 c CB -0.195 42.033 42.510 -0.470 0.000 2.284 143 c HN 0.931 nan 8.230 nan 0.000 0.499 144 S N 4.921 120.576 115.700 -0.074 0.000 2.438 144 S HA 0.655 5.121 4.470 -0.006 0.000 0.293 144 S C -0.654 173.978 174.600 0.054 0.000 1.141 144 S CA -0.411 57.816 58.200 0.044 0.000 1.080 144 S CB 0.597 63.911 63.200 0.190 0.000 0.978 144 S HN 0.723 nan 8.310 nan 0.000 0.479 145 V N 5.805 125.769 119.914 0.083 0.000 2.378 145 V HA 0.620 4.736 4.120 -0.006 0.000 0.288 145 V C -0.023 176.262 176.094 0.317 0.000 1.016 145 V CA -0.525 61.845 62.300 0.117 0.000 0.840 145 V CB 1.079 32.901 31.823 -0.002 0.000 0.994 145 V HN 1.003 nan 8.190 nan 0.000 0.431 146 S N 2.112 117.989 115.700 0.296 0.000 2.704 146 S HA 0.619 5.085 4.470 -0.006 0.000 0.296 146 S C -0.690 174.076 174.600 0.276 0.000 1.138 146 S CA -0.837 57.526 58.200 0.273 0.000 0.875 146 S CB 1.871 65.155 63.200 0.140 0.000 1.151 146 S HN 0.743 nan 8.310 nan 0.000 0.500 147 D N 0.762 121.220 120.400 0.096 0.000 2.803 147 D HA -0.144 4.492 4.640 -0.006 0.000 0.233 147 D C -0.535 175.866 176.300 0.168 0.000 1.182 147 D CA 1.311 55.352 54.000 0.068 0.000 0.726 147 D CB -1.621 39.225 40.800 0.078 0.000 0.987 147 D HN 0.566 nan 8.370 nan 0.000 0.412 148 F N -1.321 118.695 119.950 0.110 0.000 2.640 148 F HA 0.801 5.324 4.527 -0.006 0.000 0.324 148 F C -1.057 174.951 175.800 0.347 0.000 1.077 148 F CA -1.474 56.574 58.000 0.080 0.000 0.965 148 F CB 1.657 40.532 39.000 -0.207 0.000 1.351 148 F HN -0.085 nan 8.300 nan 0.000 0.487 149 Y N 1.653 122.263 120.300 0.517 0.000 2.465 149 Y HA 0.488 5.034 4.550 -0.006 0.000 0.323 149 Y C -3.037 173.206 175.900 0.572 0.000 1.191 149 Y CA -2.176 56.258 58.100 0.558 0.000 1.082 149 Y CB 2.197 40.883 38.460 0.377 0.000 1.334 149 Y HN 0.554 nan 8.280 nan 0.000 0.449 150 P HA 0.179 nan 4.420 nan 0.000 0.286 150 P C 0.405 177.670 177.300 -0.058 0.000 1.293 150 P CA 0.624 63.398 63.100 -0.543 0.000 0.770 150 P CB 0.945 32.401 31.700 -0.406 0.000 1.206 151 G N 0.164 108.669 108.800 -0.490 0.000 2.422 151 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.218 151 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.218 151 G C 0.656 175.404 174.900 -0.253 0.000 1.140 151 G CA -0.034 44.552 45.100 -0.856 0.000 0.775 151 G HN 0.714 nan 8.290 nan 0.000 0.545 152 N N 0.708 119.282 118.700 -0.210 0.000 2.418 152 N HA 0.088 4.824 4.740 -0.006 0.000 0.277 152 N C -0.745 174.702 175.510 -0.104 0.000 1.317 152 N CA 0.369 53.332 53.050 -0.145 0.000 0.922 152 N CB 1.411 39.811 38.487 -0.145 0.000 1.194 152 N HN 0.295 nan 8.380 nan 0.000 0.485 153 I N -0.075 120.449 120.570 -0.077 0.000 2.969 153 I HA 0.308 4.475 4.170 -0.006 0.000 0.307 153 I C -1.086 174.970 176.117 -0.101 0.000 1.149 153 I CA -0.919 60.318 61.300 -0.105 0.000 1.008 153 I CB 2.772 40.599 38.000 -0.288 0.000 1.232 153 I HN 0.503 nan 8.210 nan 0.000 0.435 154 E N 4.964 125.102 120.200 -0.103 0.000 2.218 154 E HA 0.571 4.917 4.350 -0.006 0.000 0.263 154 E C -1.938 174.611 176.600 -0.085 0.000 0.879 154 E CA -0.595 55.761 56.400 -0.074 0.000 0.762 154 E CB 2.144 31.814 29.700 -0.051 0.000 1.166 154 E HN 0.366 nan 8.360 nan 0.000 0.415 155 V N 4.597 124.463 119.914 -0.081 0.000 2.604 155 V HA 0.607 4.723 4.120 -0.006 0.000 0.305 155 V C -0.232 175.816 176.094 -0.078 0.000 1.043 155 V CA -0.711 61.522 62.300 -0.112 0.000 0.888 155 V CB 1.873 33.607 31.823 -0.150 0.000 0.995 155 V HN 0.674 nan 8.190 nan 0.000 0.429 156 R N 2.199 122.654 120.500 -0.076 0.000 2.725 156 R HA 0.507 4.843 4.340 -0.006 0.000 0.277 156 R C -1.908 174.384 176.300 -0.013 0.000 0.987 156 R CA -0.598 55.494 56.100 -0.013 0.000 0.901 156 R CB 2.606 32.964 30.300 0.098 0.000 1.207 156 R HN 0.660 nan 8.270 nan 0.000 0.463 157 W N 1.824 123.074 121.300 -0.083 0.000 2.573 157 W HA 0.498 5.155 4.660 -0.006 0.000 0.326 157 W C -0.865 175.543 176.519 -0.185 0.000 1.049 157 W CA -0.390 56.958 57.345 0.006 0.000 1.220 157 W CB 1.294 30.754 29.460 -0.002 0.000 1.373 157 W HN 0.321 nan 8.180 nan 0.000 0.507 158 F N 2.302 122.516 119.950 0.440 0.000 2.540 158 F HA 0.507 5.030 4.527 -0.006 0.000 0.317 158 F C -0.058 175.868 175.800 0.210 0.000 1.104 158 F CA -1.284 56.862 58.000 0.243 0.000 0.913 158 F CB 2.082 41.168 39.000 0.144 0.000 1.170 158 F HN 0.101 nan 8.300 nan 0.000 0.450 159 R N 2.664 123.283 120.500 0.197 0.000 2.409 159 R HA 0.366 4.702 4.340 -0.006 0.000 0.313 159 R C -0.507 175.773 176.300 -0.034 0.000 0.953 159 R CA -0.424 55.636 56.100 -0.067 0.000 0.849 159 R CB 0.458 30.658 30.300 -0.166 0.000 1.171 159 R HN 0.759 nan 8.270 nan 0.000 0.458 160 N N 3.354 122.012 118.700 -0.069 0.000 2.705 160 N HA -0.232 4.505 4.740 -0.006 0.000 0.255 160 N C 0.641 176.174 175.510 0.038 0.000 1.008 160 N CA 1.609 54.643 53.050 -0.027 0.000 0.742 160 N CB -0.933 37.520 38.487 -0.056 0.000 0.906 160 N HN 1.113 nan 8.380 nan 0.000 0.541 161 G N -1.219 107.639 108.800 0.097 0.000 2.347 161 G HA2 -0.376 3.580 3.960 -0.006 0.000 0.247 161 G HA3 -0.376 3.580 3.960 -0.006 0.000 0.247 161 G C 0.058 175.104 174.900 0.243 0.000 1.037 161 G CA 0.899 46.074 45.100 0.125 0.000 0.622 161 G HN 0.527 nan 8.290 nan 0.000 0.521 162 K N 1.460 121.972 120.400 0.188 0.000 2.201 162 K HA 0.481 4.798 4.320 -0.006 0.000 0.278 162 K C 0.368 177.041 176.600 0.122 0.000 1.027 162 K CA -0.481 55.901 56.287 0.158 0.000 0.909 162 K CB 1.907 34.443 32.500 0.060 0.000 1.062 162 K HN 0.447 nan 8.250 nan 0.000 0.465 163 E N 2.060 122.231 120.200 -0.048 0.000 2.410 163 E HA -0.013 4.333 4.350 -0.006 0.000 0.255 163 E C -0.543 175.911 176.600 -0.245 0.000 1.194 163 E CA -0.053 56.019 56.400 -0.546 0.000 0.955 163 E CB 0.717 29.941 29.700 -0.793 0.000 0.988 163 E HN 0.359 nan 8.360 nan 0.000 0.461 164 E N 1.667 121.724 120.200 -0.238 0.000 2.234 164 E HA 0.237 4.584 4.350 -0.006 0.000 0.266 164 E C -0.666 175.885 176.600 -0.083 0.000 0.877 164 E CA -0.487 55.857 56.400 -0.093 0.000 0.758 164 E CB 1.858 31.543 29.700 -0.025 0.000 1.170 164 E HN 0.403 nan 8.360 nan 0.000 0.415 165 K N 0.467 120.833 120.400 -0.058 0.000 2.536 165 K HA 0.145 4.461 4.320 -0.006 0.000 0.203 165 K C -0.212 176.373 176.600 -0.024 0.000 1.063 165 K CA 0.064 56.326 56.287 -0.041 0.000 1.063 165 K CB 1.070 33.544 32.500 -0.044 0.000 0.843 165 K HN 0.572 nan 8.250 nan 0.000 0.521 166 T N -3.795 110.743 114.554 -0.026 0.000 2.933 166 T HA 0.521 4.867 4.350 -0.006 0.000 0.305 166 T C 0.630 175.309 174.700 -0.034 0.000 1.092 166 T CA -0.061 62.024 62.100 -0.024 0.000 1.008 166 T CB 1.941 70.796 68.868 -0.022 0.000 1.102 166 T HN 0.167 nan 8.240 nan 0.000 0.469 167 G N 1.720 110.500 108.800 -0.034 0.000 2.141 167 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.231 167 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.231 167 G C -0.033 174.831 174.900 -0.059 0.000 0.984 167 G CA -0.127 44.942 45.100 -0.052 0.000 0.660 167 G HN 0.851 nan 8.290 nan 0.000 0.525 168 I N 1.279 121.835 120.570 -0.023 0.000 2.342 168 I HA 0.542 4.708 4.170 -0.006 0.000 0.291 168 I C 0.617 176.743 176.117 0.014 0.000 1.010 168 I CA -0.732 60.576 61.300 0.014 0.000 1.308 168 I CB 1.063 39.101 38.000 0.063 0.000 1.400 168 I HN -0.085 nan 8.210 nan 0.000 0.488 169 V N 4.897 124.821 119.914 0.018 0.000 2.914 169 V HA 0.686 4.802 4.120 -0.006 0.000 0.314 169 V C -0.143 175.970 176.094 0.031 0.000 1.084 169 V CA -0.588 61.720 62.300 0.013 0.000 0.963 169 V CB 2.328 34.147 31.823 -0.007 0.000 1.025 169 V HN 0.843 nan 8.190 nan 0.000 0.432 170 S N 0.297 116.013 115.700 0.026 0.000 2.556 170 S HA 0.445 4.911 4.470 -0.006 0.000 0.271 170 S C 0.660 175.277 174.600 0.029 0.000 1.135 170 S CA 0.241 58.461 58.200 0.034 0.000 0.858 170 S CB 2.126 65.349 63.200 0.037 0.000 1.114 170 S HN 1.070 nan 8.310 nan 0.000 0.468 171 T N 0.611 115.187 114.554 0.036 0.000 3.113 171 T HA 0.500 4.846 4.350 -0.006 0.000 0.256 171 T C 1.220 175.943 174.700 0.038 0.000 1.131 171 T CA 0.684 62.805 62.100 0.035 0.000 1.074 171 T CB -0.868 68.026 68.868 0.042 0.000 0.944 171 T HN 1.867 nan 8.240 nan 0.000 0.516 172 G N 1.090 109.914 108.800 0.041 0.000 2.756 172 G HA2 -0.043 3.913 3.960 -0.006 0.000 0.678 172 G HA3 -0.043 3.913 3.960 -0.006 0.000 0.678 172 G C -0.756 174.179 174.900 0.058 0.000 1.349 172 G CA -0.553 44.570 45.100 0.039 0.000 0.847 172 G HN 0.722 nan 8.290 nan 0.000 0.548 173 L N 0.371 121.622 121.223 0.047 0.000 2.456 173 L HA 0.542 4.878 4.340 -0.006 0.000 0.277 173 L C 0.522 177.458 176.870 0.110 0.000 1.124 173 L CA -0.091 54.785 54.840 0.060 0.000 0.880 173 L CB 0.700 42.734 42.059 -0.042 0.000 1.192 173 L HN 0.637 nan 8.230 nan 0.000 0.463 174 V N 6.328 126.330 119.914 0.146 0.000 2.394 174 V HA 0.421 4.537 4.120 -0.006 0.000 0.282 174 V C 0.396 176.592 176.094 0.171 0.000 1.031 174 V CA -0.742 61.634 62.300 0.127 0.000 0.881 174 V CB 1.287 33.148 31.823 0.065 0.000 0.982 174 V HN 0.712 nan 8.190 nan 0.000 0.451 175 R N 3.717 124.278 120.500 0.102 0.000 2.298 175 R HA 0.241 4.577 4.340 -0.006 0.000 0.310 175 R C 0.625 176.810 176.300 -0.191 0.000 1.068 175 R CA -0.332 55.677 56.100 -0.152 0.000 0.957 175 R CB 0.485 30.713 30.300 -0.120 0.000 1.003 175 R HN 0.701 nan 8.270 nan 0.000 0.454 176 N N 2.539 121.070 118.700 -0.282 0.000 2.424 176 N HA 0.037 4.773 4.740 -0.006 0.000 0.178 176 N C 0.988 176.401 175.510 -0.162 0.000 1.060 176 N CA 1.000 53.945 53.050 -0.176 0.000 0.901 176 N CB 0.764 39.160 38.487 -0.152 0.000 0.979 176 N HN 0.918 nan 8.380 nan 0.000 0.451 177 G N 1.505 110.167 108.800 -0.231 0.000 2.234 177 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.235 177 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.235 177 G C 0.083 174.907 174.900 -0.127 0.000 0.997 177 G CA 0.489 45.481 45.100 -0.180 0.000 0.623 177 G HN 0.522 nan 8.290 nan 0.000 0.514 178 D N -1.918 118.432 120.400 -0.084 0.000 2.559 178 D HA 0.379 5.016 4.640 -0.006 0.000 0.234 178 D C 0.764 177.201 176.300 0.228 0.000 1.226 178 D CA -0.756 53.292 54.000 0.081 0.000 0.830 178 D CB -0.541 40.283 40.800 0.040 0.000 1.028 178 D HN 0.646 nan 8.370 nan 0.000 0.492 179 W N -0.119 121.065 121.300 -0.192 0.000 2.525 179 W HA -0.234 4.422 4.660 -0.006 0.000 0.288 179 W C -0.026 176.424 176.519 -0.116 0.000 1.125 179 W CA 0.746 57.983 57.345 -0.181 0.000 0.538 179 W CB -2.570 26.741 29.460 -0.248 0.000 2.165 179 W HN 0.298 nan 8.180 nan 0.000 1.258 180 T N -2.642 111.838 114.554 -0.123 0.000 2.924 180 T HA 0.845 5.191 4.350 -0.006 0.000 0.291 180 T C -0.580 173.812 174.700 -0.513 0.000 1.045 180 T CA -0.722 61.282 62.100 -0.159 0.000 1.015 180 T CB 2.491 71.312 68.868 -0.078 0.000 1.103 180 T HN -0.059 nan 8.240 nan 0.000 0.496 181 F N 0.474 120.141 119.950 -0.473 0.000 2.611 181 F HA 0.703 5.226 4.527 -0.006 0.000 0.324 181 F C 0.143 175.472 175.800 -0.785 0.000 1.061 181 F CA -0.719 56.879 58.000 -0.670 0.000 0.954 181 F CB 2.447 40.871 39.000 -0.959 0.000 1.301 181 F HN 0.931 nan 8.300 nan 0.000 0.482 182 Q N -0.403 119.288 119.800 -0.181 0.000 2.565 182 Q HA 0.792 5.128 4.340 -0.006 0.000 0.294 182 Q C -1.619 174.480 176.000 0.164 0.000 1.005 182 Q CA -0.997 54.820 55.803 0.023 0.000 0.771 182 Q CB 2.767 31.526 28.738 0.035 0.000 1.486 182 Q HN 0.651 nan 8.270 nan 0.000 0.422 183 T N 0.217 114.903 114.554 0.220 0.000 3.003 183 T HA 0.411 4.757 4.350 -0.006 0.000 0.354 183 T C -2.070 172.704 174.700 0.123 0.000 1.651 183 T CA -0.632 61.570 62.100 0.171 0.000 1.103 183 T CB 1.155 70.149 68.868 0.210 0.000 1.450 183 T HN 0.568 nan 8.240 nan 0.000 0.484 184 L N 3.920 125.193 121.223 0.083 0.000 2.342 184 L HA 0.652 4.988 4.340 -0.006 0.000 0.276 184 L C -0.535 176.364 176.870 0.048 0.000 0.997 184 L CA -1.107 53.766 54.840 0.056 0.000 0.838 184 L CB 1.923 44.014 42.059 0.053 0.000 1.224 184 L HN 0.399 nan 8.230 nan 0.000 0.416 185 V N 4.719 124.660 119.914 0.045 0.000 2.311 185 V HA 0.385 4.501 4.120 -0.006 0.000 0.275 185 V C 0.264 176.485 176.094 0.212 0.000 1.022 185 V CA -0.183 62.171 62.300 0.090 0.000 0.830 185 V CB 1.326 33.170 31.823 0.035 0.000 1.012 185 V HN 0.724 nan 8.190 nan 0.000 0.452 186 M N 5.503 125.192 119.600 0.149 0.000 2.423 186 M HA 0.597 5.073 4.480 -0.006 0.000 0.335 186 M C -0.812 175.489 176.300 0.002 0.000 1.177 186 M CA -0.584 54.769 55.300 0.089 0.000 1.038 186 M CB 1.877 34.462 32.600 -0.024 0.000 1.641 186 M HN 0.477 nan 8.290 nan 0.000 0.455 187 L N 1.949 123.002 121.223 -0.283 0.000 2.341 187 L HA 0.452 4.788 4.340 -0.006 0.000 0.278 187 L C -1.009 175.622 176.870 -0.398 0.000 1.005 187 L CA -0.074 54.464 54.840 -0.504 0.000 0.818 187 L CB 1.698 43.008 42.059 -1.249 0.000 1.259 187 L HN 0.643 nan 8.230 nan 0.000 0.418 188 E N 3.804 123.854 120.200 -0.249 0.000 2.044 188 E HA 0.507 4.853 4.350 -0.006 0.000 0.282 188 E C -0.790 175.716 176.600 -0.157 0.000 1.031 188 E CA -0.195 56.097 56.400 -0.179 0.000 0.824 188 E CB 0.703 30.340 29.700 -0.106 0.000 1.076 188 E HN 0.737 nan 8.360 nan 0.000 0.395 189 T N -1.800 112.653 114.554 -0.168 0.000 2.840 189 T HA 0.343 4.689 4.350 -0.006 0.000 0.317 189 T C -0.711 173.964 174.700 -0.042 0.000 1.401 189 T CA -0.835 61.216 62.100 -0.082 0.000 1.028 189 T CB 1.158 69.998 68.868 -0.046 0.000 1.317 189 T HN 0.060 nan 8.240 nan 0.000 0.495 190 V N 2.826 122.770 119.914 0.050 0.000 2.311 190 V HA 0.412 4.529 4.120 -0.006 0.000 0.275 190 V C -2.351 173.835 176.094 0.152 0.000 1.022 190 V CA -1.735 60.627 62.300 0.103 0.000 0.830 190 V CB 0.771 32.658 31.823 0.106 0.000 1.012 190 V HN 0.770 nan 8.190 nan 0.000 0.452 191 P HA 0.184 nan 4.420 nan 0.000 0.267 191 P C -0.576 176.874 177.300 0.250 0.000 1.209 191 P CA 0.134 63.404 63.100 0.284 0.000 0.763 191 P CB 0.339 32.225 31.700 0.310 0.000 0.816 192 Q N 1.436 121.380 119.800 0.240 0.000 2.316 192 Q HA 0.205 4.542 4.340 -0.006 0.000 0.264 192 Q C 1.222 177.288 176.000 0.110 0.000 0.987 192 Q CA -0.527 55.361 55.803 0.142 0.000 0.852 192 Q CB 1.642 30.441 28.738 0.101 0.000 1.287 192 Q HN 0.366 nan 8.270 nan 0.000 0.448 193 S N 2.244 117.985 115.700 0.069 0.000 2.432 193 S HA -0.199 4.267 4.470 -0.006 0.000 0.243 193 S C 1.042 175.645 174.600 0.006 0.000 1.069 193 S CA 1.942 60.157 58.200 0.025 0.000 1.047 193 S CB -0.204 63.007 63.200 0.018 0.000 0.854 193 S HN 0.842 nan 8.310 nan 0.000 0.474 194 G N 0.985 109.796 108.800 0.018 0.000 4.464 194 G HA2 0.509 4.465 3.960 -0.006 0.000 0.297 194 G HA3 0.509 4.465 3.960 -0.006 0.000 0.297 194 G C -0.616 174.283 174.900 -0.001 0.000 1.342 194 G CA -0.477 44.624 45.100 0.001 0.000 1.335 194 G HN 0.528 nan 8.290 nan 0.000 0.609 195 E N -0.520 119.686 120.200 0.010 0.000 2.367 195 E HA 0.526 4.872 4.350 -0.006 0.000 0.273 195 E C -1.381 175.209 176.600 -0.017 0.000 0.903 195 E CA -0.852 55.532 56.400 -0.027 0.000 0.764 195 E CB 3.188 32.891 29.700 0.004 0.000 1.252 195 E HN -0.004 nan 8.360 nan 0.000 0.446 196 V N 2.633 122.484 119.914 -0.104 0.000 2.443 196 V HA 0.340 4.457 4.120 -0.006 0.000 0.293 196 V C -1.415 174.671 176.094 -0.012 0.000 1.021 196 V CA -0.770 61.535 62.300 0.008 0.000 0.848 196 V CB 0.415 32.243 31.823 0.009 0.000 0.998 196 V HN 0.557 nan 8.190 nan 0.000 0.424 197 Y N 2.350 122.832 120.300 0.303 0.000 2.387 197 Y HA 0.730 5.276 4.550 -0.006 0.000 0.336 197 Y C 0.735 176.916 175.900 0.468 0.000 1.067 197 Y CA -0.670 57.678 58.100 0.412 0.000 1.114 197 Y CB 2.346 41.079 38.460 0.455 0.000 1.208 197 Y HN 0.686 nan 8.280 nan 0.000 0.458 198 T N -1.101 113.837 114.554 0.641 0.000 2.912 198 T HA 0.458 4.805 4.350 -0.006 0.000 0.299 198 T C -1.273 173.587 174.700 0.267 0.000 1.052 198 T CA -0.793 61.542 62.100 0.391 0.000 0.996 198 T CB 1.111 70.097 68.868 0.197 0.000 1.070 198 T HN 0.757 nan 8.240 nan 0.000 0.465 199 c N 3.400 121.940 118.600 -0.100 0.000 2.298 199 c HA 0.655 5.221 4.570 -0.006 0.000 0.323 199 c C -0.105 173.869 174.090 -0.192 0.000 1.284 199 c CA -0.258 55.802 56.329 -0.448 0.000 1.577 199 c CB 0.200 42.234 42.510 -0.794 0.000 2.249 199 c HN 1.046 nan 8.230 nan 0.000 0.497 200 Q N 4.910 124.653 119.800 -0.096 0.000 2.348 200 Q HA 0.623 4.959 4.340 -0.006 0.000 0.265 200 Q C -1.540 174.413 176.000 -0.078 0.000 0.998 200 Q CA -0.353 55.413 55.803 -0.062 0.000 0.831 200 Q CB 1.434 30.169 28.738 -0.005 0.000 1.251 200 Q HN 0.698 nan 8.270 nan 0.000 0.456 201 V N 4.223 124.075 119.914 -0.105 0.000 2.417 201 V HA 0.364 4.480 4.120 -0.006 0.000 0.291 201 V C -0.473 175.574 176.094 -0.078 0.000 1.024 201 V CA -0.627 61.603 62.300 -0.117 0.000 0.861 201 V CB 1.612 33.336 31.823 -0.165 0.000 0.985 201 V HN 0.798 nan 8.190 nan 0.000 0.436 202 E N 3.913 124.075 120.200 -0.063 0.000 2.166 202 E HA 0.523 4.869 4.350 -0.006 0.000 0.275 202 E C -0.978 175.616 176.600 -0.010 0.000 0.941 202 E CA -0.524 55.856 56.400 -0.033 0.000 0.784 202 E CB 1.718 31.399 29.700 -0.030 0.000 1.115 202 E HN 0.698 nan 8.360 nan 0.000 0.399 203 H N 3.907 122.912 119.070 -0.107 0.000 3.029 203 H HA 0.137 4.689 4.556 -0.006 0.000 0.358 203 H C -2.206 173.095 175.328 -0.046 0.000 1.129 203 H CA -1.959 54.023 56.048 -0.110 0.000 1.230 203 H CB 2.309 31.971 29.762 -0.167 0.000 1.827 203 H HN 0.308 nan 8.280 nan 0.000 0.530 204 P HA -0.168 nan 4.420 nan 0.000 0.222 204 P C 0.962 178.252 177.300 -0.017 0.000 1.142 204 P CA 1.329 64.307 63.100 -0.203 0.000 0.788 204 P CB 0.172 31.715 31.700 -0.263 0.000 0.767 205 S N -1.770 114.040 115.700 0.184 0.000 2.593 205 S HA 0.112 4.578 4.470 -0.006 0.000 0.217 205 S C 0.730 175.428 174.600 0.164 0.000 0.966 205 S CA -0.295 58.058 58.200 0.255 0.000 0.914 205 S CB -0.700 62.745 63.200 0.408 0.000 0.776 205 S HN 0.055 nan 8.310 nan 0.000 0.523 206 L N 2.530 123.831 121.223 0.131 0.000 2.305 206 L HA 0.397 4.733 4.340 -0.006 0.000 0.284 206 L C 1.688 178.581 176.870 0.037 0.000 1.013 206 L CA -0.445 54.437 54.840 0.070 0.000 0.819 206 L CB 1.680 43.773 42.059 0.056 0.000 1.227 206 L HN 0.245 nan 8.230 nan 0.000 0.417 207 T N -1.614 112.957 114.554 0.028 0.000 2.759 207 T HA -0.067 4.279 4.350 -0.006 0.000 0.269 207 T C 0.424 175.128 174.700 0.007 0.000 1.042 207 T CA 0.977 63.087 62.100 0.016 0.000 1.140 207 T CB -0.018 68.858 68.868 0.014 0.000 0.864 207 T HN 0.519 nan 8.240 nan 0.000 0.455 208 D N 1.120 121.522 120.400 0.004 0.000 2.661 208 D HA 0.424 5.061 4.640 -0.006 0.000 0.228 208 D C -3.004 173.289 176.300 -0.012 0.000 1.183 208 D CA -1.824 52.172 54.000 -0.006 0.000 0.844 208 D CB 1.798 42.591 40.800 -0.011 0.000 1.555 208 D HN 0.025 nan 8.370 nan 0.000 0.453 209 P HA -0.022 nan 4.420 nan 0.000 0.263 209 P C -0.434 176.841 177.300 -0.042 0.000 1.175 209 P CA 0.077 63.157 63.100 -0.033 0.000 0.761 209 P CB 0.571 32.246 31.700 -0.042 0.000 0.794 210 V N 3.196 123.081 119.914 -0.048 0.000 2.539 210 V HA 0.558 4.674 4.120 -0.006 0.000 0.292 210 V C 0.479 176.532 176.094 -0.068 0.000 1.045 210 V CA -0.110 62.159 62.300 -0.051 0.000 0.945 210 V CB 1.645 33.438 31.823 -0.050 0.000 0.993 210 V HN 0.748 nan 8.190 nan 0.000 0.464 211 T N 1.195 115.714 114.554 -0.060 0.000 2.916 211 T HA 0.759 5.105 4.350 -0.006 0.000 0.298 211 T C -1.062 173.619 174.700 -0.032 0.000 1.031 211 T CA -0.644 61.416 62.100 -0.066 0.000 0.993 211 T CB 1.582 70.400 68.868 -0.084 0.000 1.045 211 T HN 0.303 nan 8.240 nan 0.000 0.454 212 V N 2.468 122.368 119.914 -0.024 0.000 2.555 212 V HA 0.609 4.725 4.120 -0.006 0.000 0.302 212 V C -0.025 176.128 176.094 0.097 0.000 1.038 212 V CA -0.796 61.523 62.300 0.032 0.000 0.887 212 V CB 1.713 33.552 31.823 0.026 0.000 0.991 212 V HN 1.047 nan 8.190 nan 0.000 0.434 213 E N 2.497 122.782 120.200 0.142 0.000 2.207 213 E HA 0.511 4.857 4.350 -0.006 0.000 0.270 213 E C -1.936 174.856 176.600 0.321 0.000 0.927 213 E CA -0.721 55.804 56.400 0.209 0.000 0.799 213 E CB 2.049 31.822 29.700 0.122 0.000 1.172 213 E HN 0.657 nan 8.360 nan 0.000 0.404 214 W N 3.985 125.399 121.300 0.190 0.000 3.132 214 W HA 0.380 5.036 4.660 -0.006 0.000 0.337 214 W C -1.540 175.107 176.519 0.214 0.000 1.082 214 W CA -0.448 57.005 57.345 0.182 0.000 1.242 214 W CB 1.070 30.648 29.460 0.195 0.000 1.354 214 W HN 0.349 nan 8.180 nan 0.000 0.461 215 K N 3.964 123.974 120.400 -0.651 0.000 2.340 215 K HA 0.851 5.168 4.320 -0.006 0.000 0.244 215 K C -0.157 175.696 176.600 -1.246 0.000 0.973 215 K CA -0.992 54.919 56.287 -0.627 0.000 0.828 215 K CB 2.135 34.470 32.500 -0.275 0.000 1.226 215 K HN 0.410 nan 8.250 nan 0.000 0.437 216 A N 0.000 122.344 122.820 -0.794 0.000 2.254 216 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 216 A CA 0.000 51.703 52.037 -0.557 0.000 0.836 216 A CB 0.000 18.918 19.000 -0.136 0.000 0.831 216 A HN 0.000 nan 8.150 nan 0.000 0.486