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 1b15_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLTNKNVIF VAALGGIGLD TSRELVKRNL KNFVILDRVE NPTALAELKA DATA SEQUENCE INPKVNITFH TYDVTVPVAE SKKLLKKIFD QLKTVDILIN GAGILDDHQI DATA SEQUENCE ERTIAINFTG LVNTTTAILD FWDKRKGGPG GIIANICSVT GFNAIHQVPV DATA SEQUENCE YSASKAAVVS FTNSLAKLAP ITGVTAYSIN PGITRTPLVH TFNSWLDVEP DATA SEQUENCE RVAELLLSHP TQTSEQCGQN FVKAIEANKN GAIWKLDLGT LEAIEWTKHW DATA SEQUENCE DSHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 D N 2.530 122.930 120.400 0.001 0.000 2.280 2 D HA 0.419 5.089 4.640 0.051 0.000 0.243 2 D C 0.093 176.393 176.300 -0.001 0.000 1.129 2 D CA -0.253 53.745 54.000 -0.003 0.000 0.848 2 D CB 1.142 41.940 40.800 -0.004 0.000 1.107 2 D HN 0.830 nan 8.370 nan 0.000 0.471 3 L N 2.425 123.644 121.223 -0.006 0.000 2.478 3 L HA 0.041 4.412 4.340 0.051 0.000 0.223 3 L C 0.810 177.676 176.870 -0.007 0.000 1.140 3 L CA 0.353 55.190 54.840 -0.005 0.000 0.842 3 L CB -0.240 41.807 42.059 -0.019 0.000 0.953 3 L HN 0.394 nan 8.230 nan 0.000 0.452 4 T N 1.339 115.888 114.554 -0.009 0.000 2.866 4 T HA -0.059 4.322 4.350 0.051 0.000 0.293 4 T C 0.712 175.413 174.700 0.001 0.000 1.005 4 T CA 0.428 62.524 62.100 -0.007 0.000 1.162 4 T CB -0.095 68.769 68.868 -0.007 0.000 0.968 4 T HN 0.447 nan 8.240 nan 0.000 0.530 5 N N 0.297 118.999 118.700 0.003 0.000 2.782 5 N HA -0.156 4.614 4.740 0.051 0.000 0.251 5 N C -0.332 175.189 175.510 0.017 0.000 1.101 5 N CA 0.507 53.563 53.050 0.010 0.000 0.764 5 N CB -0.347 38.145 38.487 0.009 0.000 1.122 5 N HN 0.387 nan 8.380 nan 0.000 0.561 6 K N 1.022 121.435 120.400 0.021 0.000 2.098 6 K HA 0.317 4.667 4.320 0.051 0.000 0.257 6 K C 0.115 176.745 176.600 0.049 0.000 0.999 6 K CA -0.299 56.008 56.287 0.033 0.000 0.924 6 K CB 0.500 33.022 32.500 0.036 0.000 1.028 6 K HN 0.078 nan 8.250 nan 0.000 0.466 7 N N 0.644 119.377 118.700 0.055 0.000 2.424 7 N HA 0.306 5.077 4.740 0.051 0.000 0.271 7 N C -1.101 174.464 175.510 0.091 0.000 0.985 7 N CA -0.445 52.640 53.050 0.058 0.000 0.921 7 N CB 1.543 40.035 38.487 0.009 0.000 1.149 7 N HN 0.089 nan 8.380 nan 0.000 0.492 8 V N 3.473 123.474 119.914 0.146 0.000 2.588 8 V HA 0.505 4.656 4.120 0.051 0.000 0.304 8 V C 0.089 176.278 176.094 0.158 0.000 1.042 8 V CA -0.736 61.686 62.300 0.204 0.000 0.877 8 V CB 1.830 33.843 31.823 0.316 0.000 0.996 8 V HN 0.477 nan 8.190 nan 0.000 0.425 9 I N 5.030 125.656 120.570 0.094 0.000 2.359 9 I HA 0.437 4.637 4.170 0.051 0.000 0.294 9 I C -1.090 175.104 176.117 0.128 0.000 0.987 9 I CA -0.374 60.939 61.300 0.022 0.000 1.225 9 I CB 1.436 39.386 38.000 -0.084 0.000 1.366 9 I HN 0.472 nan 8.210 nan 0.000 0.466 10 F N 7.446 127.344 119.950 -0.085 0.000 2.500 10 F HA 0.450 5.005 4.527 0.046 0.000 0.349 10 F C -0.548 175.235 175.800 -0.028 0.000 1.127 10 F CA -1.193 56.806 58.000 -0.001 0.000 0.998 10 F CB 1.163 40.204 39.000 0.069 0.000 1.237 10 F HN 0.005 nan 8.300 nan 0.000 0.439 11 V N 6.517 126.708 119.914 0.463 0.000 2.508 11 V HA 0.481 4.632 4.120 0.051 0.000 0.281 11 V C 0.758 177.096 176.094 0.407 0.000 1.041 11 V CA 0.215 62.721 62.300 0.343 0.000 1.016 11 V CB 0.551 32.557 31.823 0.305 0.000 0.984 11 V HN 1.164 nan 8.190 nan 0.000 0.478 12 A N 4.252 127.188 122.820 0.194 0.000 2.876 12 A HA -0.103 4.247 4.320 0.051 0.000 0.287 12 A C 1.438 178.930 177.584 -0.153 0.000 1.455 12 A CA 0.722 52.820 52.037 0.102 0.000 0.744 12 A CB -1.613 17.496 19.000 0.182 0.000 1.041 12 A HN 1.836 nan 8.150 nan 0.000 0.500 13 A N -1.041 121.482 122.820 -0.495 0.000 2.206 13 A HA 0.427 4.777 4.320 0.051 0.000 0.211 13 A C 1.488 178.797 177.584 -0.458 0.000 1.158 13 A CA 1.395 52.761 52.037 -1.118 0.000 0.761 13 A CB -0.172 18.206 19.000 -1.037 0.000 0.801 13 A HN 1.083 nan 8.150 nan 0.000 0.473 14 L N -0.825 120.281 121.223 -0.194 0.000 2.728 14 L HA 0.230 4.601 4.340 0.051 0.000 0.238 14 L C 1.428 178.268 176.870 -0.051 0.000 1.143 14 L CA -0.214 54.570 54.840 -0.093 0.000 0.937 14 L CB 0.110 42.145 42.059 -0.040 0.000 1.225 14 L HN 0.396 nan 8.230 nan 0.000 0.507 15 G N -0.590 108.185 108.800 -0.041 0.000 2.588 15 G HA2 0.318 4.308 3.960 0.051 0.000 0.278 15 G HA3 0.318 4.308 3.960 0.051 0.000 0.278 15 G C 1.040 175.946 174.900 0.010 0.000 1.307 15 G CA 0.223 45.324 45.100 0.002 0.000 1.016 15 G HN 0.171 nan 8.290 nan 0.000 0.503 16 G N -0.499 108.316 108.800 0.026 0.000 2.545 16 G HA2 -0.224 3.767 3.960 0.051 0.000 0.217 16 G HA3 -0.224 3.767 3.960 0.051 0.000 0.217 16 G C 1.706 176.639 174.900 0.056 0.000 1.218 16 G CA 1.085 46.204 45.100 0.032 0.000 0.787 16 G HN 0.472 nan 8.290 nan 0.000 0.571 17 I N 1.300 121.925 120.570 0.092 0.000 2.315 17 I HA -0.040 4.160 4.170 0.051 0.000 0.248 17 I C 3.069 179.286 176.117 0.168 0.000 1.117 17 I CA 0.835 62.228 61.300 0.155 0.000 1.404 17 I CB -0.412 37.719 38.000 0.218 0.000 1.071 17 I HN 0.274 nan 8.210 nan 0.000 0.419 18 G N 1.111 109.988 108.800 0.128 0.000 2.459 18 G HA2 -0.294 3.696 3.960 0.051 0.000 0.217 18 G HA3 -0.294 3.696 3.960 0.051 0.000 0.217 18 G C 1.612 176.459 174.900 -0.088 0.000 1.183 18 G CA 0.795 45.889 45.100 -0.011 0.000 0.776 18 G HN 0.242 nan 8.290 nan 0.000 0.552 19 L N 0.811 122.001 121.223 -0.055 0.000 2.046 19 L HA -0.029 4.341 4.340 0.051 0.000 0.208 19 L C 2.160 179.026 176.870 -0.007 0.000 1.077 19 L CA 2.139 56.956 54.840 -0.038 0.000 0.747 19 L CB -0.524 41.522 42.059 -0.022 0.000 0.896 19 L HN 0.124 nan 8.230 nan 0.000 0.432 20 D N -1.462 118.948 120.400 0.017 0.000 2.178 20 D HA -0.130 4.541 4.640 0.051 0.000 0.202 20 D C 1.969 178.277 176.300 0.014 0.000 0.974 20 D CA 1.581 55.595 54.000 0.023 0.000 0.841 20 D CB 0.111 40.938 40.800 0.044 0.000 0.953 20 D HN 0.392 nan 8.370 nan 0.000 0.478 21 T N 0.087 114.653 114.554 0.020 0.000 2.777 21 T HA -0.089 4.292 4.350 0.051 0.000 0.266 21 T C 2.185 176.857 174.700 -0.047 0.000 1.040 21 T CA 1.129 63.197 62.100 -0.054 0.000 1.141 21 T CB -0.134 68.624 68.868 -0.183 0.000 0.868 21 T HN 0.022 nan 8.240 nan 0.000 0.444 22 S N 1.116 116.820 115.700 0.006 0.000 2.383 22 S HA -0.046 4.454 4.470 0.051 0.000 0.227 22 S C 2.176 176.707 174.600 -0.116 0.000 1.026 22 S CA 0.837 59.028 58.200 -0.014 0.000 0.981 22 S CB -0.179 63.106 63.200 0.141 0.000 0.818 22 S HN 0.452 nan 8.310 nan 0.000 0.472 23 R N 1.148 121.614 120.500 -0.057 0.000 2.091 23 R HA -0.058 4.313 4.340 0.051 0.000 0.238 23 R C 2.232 178.482 176.300 -0.083 0.000 1.136 23 R CA 1.192 57.257 56.100 -0.058 0.000 0.959 23 R CB -0.260 30.023 30.300 -0.028 0.000 0.856 23 R HN 0.328 nan 8.270 nan 0.000 0.437 24 E N 0.866 121.018 120.200 -0.080 0.000 2.072 24 E HA -0.144 4.237 4.350 0.051 0.000 0.191 24 E C 2.157 178.680 176.600 -0.129 0.000 0.985 24 E CA 0.944 57.294 56.400 -0.084 0.000 0.801 24 E CB -0.151 29.512 29.700 -0.061 0.000 0.750 24 E HN 0.343 nan 8.360 nan 0.000 0.452 25 L N 0.710 121.816 121.223 -0.195 0.000 2.017 25 L HA -0.154 4.216 4.340 0.051 0.000 0.208 25 L C 2.602 179.290 176.870 -0.303 0.000 1.073 25 L CA 1.243 55.920 54.840 -0.271 0.000 0.745 25 L CB -0.541 41.269 42.059 -0.415 0.000 0.894 25 L HN 0.074 nan 8.230 nan 0.000 0.432 26 V N -3.548 116.156 119.914 -0.350 0.000 2.809 26 V HA -0.176 3.974 4.120 0.051 0.000 0.256 26 V C 2.227 178.238 176.094 -0.138 0.000 1.080 26 V CA 1.186 63.327 62.300 -0.266 0.000 1.102 26 V CB -0.770 30.928 31.823 -0.209 0.000 0.705 26 V HN 0.356 nan 8.190 nan 0.000 0.475 27 K N 0.357 120.688 120.400 -0.114 0.000 2.218 27 K HA -0.143 4.207 4.320 0.051 0.000 0.205 27 K C 2.135 178.694 176.600 -0.069 0.000 1.046 27 K CA 1.730 57.972 56.287 -0.076 0.000 0.933 27 K CB -0.193 32.268 32.500 -0.064 0.000 0.728 27 K HN 0.329 nan 8.250 nan 0.000 0.454 28 R N 0.824 121.273 120.500 -0.084 0.000 2.313 28 R HA 0.081 4.451 4.340 0.051 0.000 0.199 28 R C -0.282 175.986 176.300 -0.053 0.000 0.958 28 R CA 0.204 56.265 56.100 -0.065 0.000 1.047 28 R CB -0.187 30.071 30.300 -0.070 0.000 0.955 28 R HN 0.213 nan 8.270 nan 0.000 0.481 29 N N 0.191 118.859 118.700 -0.055 0.000 2.815 29 N HA -0.179 4.592 4.740 0.051 0.000 0.248 29 N C -0.898 174.598 175.510 -0.024 0.000 1.110 29 N CA 0.516 53.546 53.050 -0.033 0.000 0.699 29 N CB -1.500 36.973 38.487 -0.022 0.000 1.040 29 N HN 0.232 nan 8.380 nan 0.000 0.555 30 L N 0.489 121.690 121.223 -0.035 0.000 2.529 30 L HA -0.059 4.312 4.340 0.051 0.000 0.287 30 L C 1.981 178.860 176.870 0.016 0.000 1.241 30 L CA 0.708 55.544 54.840 -0.007 0.000 0.857 30 L CB 0.406 42.458 42.059 -0.012 0.000 1.113 30 L HN 0.209 nan 8.230 nan 0.000 0.504 31 K N 1.892 122.308 120.400 0.028 0.000 1.991 31 K HA -0.011 4.339 4.320 0.051 0.000 0.207 31 K C 0.316 176.947 176.600 0.051 0.000 1.045 31 K CA 1.026 57.332 56.287 0.031 0.000 0.937 31 K CB 0.252 32.767 32.500 0.025 0.000 0.720 31 K HN 0.621 nan 8.250 nan 0.000 0.438 32 N N -0.204 118.537 118.700 0.069 0.000 2.296 32 N HA 0.145 4.916 4.740 0.051 0.000 0.294 32 N C -1.813 173.809 175.510 0.187 0.000 1.033 32 N CA -0.429 52.676 53.050 0.092 0.000 0.839 32 N CB 1.652 40.162 38.487 0.039 0.000 1.395 32 N HN -0.026 nan 8.380 nan 0.000 0.479 33 F N 2.719 122.675 119.950 0.010 0.000 2.445 33 F HA 0.388 4.944 4.527 0.048 0.000 0.348 33 F C -0.998 174.820 175.800 0.030 0.000 1.125 33 F CA -0.851 57.166 58.000 0.028 0.000 0.983 33 F CB 0.829 39.849 39.000 0.034 0.000 1.198 33 F HN 0.067 nan 8.300 nan 0.000 0.436 34 V N 7.793 127.583 119.914 -0.206 0.000 2.350 34 V HA 0.363 4.514 4.120 0.051 0.000 0.276 34 V C 0.263 176.118 176.094 -0.399 0.000 1.028 34 V CA -0.620 61.541 62.300 -0.231 0.000 0.860 34 V CB 1.184 32.932 31.823 -0.124 0.000 0.990 34 V HN 0.550 nan 8.190 nan 0.000 0.453 35 I N 6.216 126.556 120.570 -0.384 0.000 2.315 35 I HA 0.374 4.575 4.170 0.051 0.000 0.291 35 I C -0.384 175.564 176.117 -0.281 0.000 1.006 35 I CA -0.211 60.898 61.300 -0.318 0.000 1.265 35 I CB 1.078 38.972 38.000 -0.177 0.000 1.387 35 I HN 0.366 nan 8.210 nan 0.000 0.475 36 L N 6.381 127.486 121.223 -0.196 0.000 2.280 36 L HA 0.594 4.964 4.340 0.051 0.000 0.287 36 L C -0.681 176.180 176.870 -0.015 0.000 1.023 36 L CA -0.312 54.418 54.840 -0.183 0.000 0.819 36 L CB 1.203 43.182 42.059 -0.133 0.000 1.212 36 L HN 0.559 nan 8.230 nan 0.000 0.420 37 D N 0.862 121.228 120.400 -0.058 0.000 2.615 37 D HA 0.215 4.886 4.640 0.051 0.000 0.267 37 D C 0.200 176.602 176.300 0.169 0.000 1.236 37 D CA -0.626 53.458 54.000 0.140 0.000 0.839 37 D CB 2.607 43.559 40.800 0.253 0.000 1.380 37 D HN 0.341 nan 8.370 nan 0.000 0.433 38 R N 0.064 120.648 120.500 0.140 0.000 2.119 38 R HA 0.134 4.505 4.340 0.051 0.000 0.222 38 R C -0.047 176.345 176.300 0.154 0.000 1.088 38 R CA 0.881 57.038 56.100 0.095 0.000 0.984 38 R CB 0.340 30.663 30.300 0.039 0.000 0.884 38 R HN 0.196 nan 8.270 nan 0.000 0.447 39 V N 0.780 120.813 119.914 0.198 0.000 2.760 39 V HA 0.181 4.331 4.120 0.051 0.000 0.309 39 V C -0.758 175.403 176.094 0.112 0.000 1.077 39 V CA -1.048 61.348 62.300 0.160 0.000 0.910 39 V CB 1.817 33.674 31.823 0.058 0.000 1.008 39 V HN 0.155 nan 8.190 nan 0.000 0.424 40 E N 2.896 123.045 120.200 -0.085 0.000 2.413 40 E HA 0.050 4.431 4.350 0.051 0.000 0.263 40 E C -0.365 176.013 176.600 -0.371 0.000 1.015 40 E CA 0.092 56.103 56.400 -0.647 0.000 0.916 40 E CB 0.447 29.788 29.700 -0.599 0.000 0.947 40 E HN 0.623 nan 8.360 nan 0.000 0.440 41 N N 5.218 123.669 118.700 -0.415 0.000 2.682 41 N HA 0.223 4.994 4.740 0.051 0.000 0.252 41 N C -2.414 172.959 175.510 -0.229 0.000 1.081 41 N CA -2.133 50.780 53.050 -0.229 0.000 0.844 41 N CB 1.379 39.777 38.487 -0.149 0.000 1.167 41 N HN 0.206 nan 8.380 nan 0.000 0.523 42 P HA -0.003 nan 4.420 nan 0.000 0.221 42 P C 1.093 178.333 177.300 -0.101 0.000 1.150 42 P CA 0.946 63.955 63.100 -0.152 0.000 0.800 42 P CB 0.426 32.052 31.700 -0.123 0.000 0.787 43 T N 0.127 114.630 114.554 -0.084 0.000 2.622 43 T HA -0.174 4.206 4.350 0.051 0.000 0.266 43 T C 1.968 176.636 174.700 -0.054 0.000 1.047 43 T CA 1.997 64.063 62.100 -0.058 0.000 1.159 43 T CB -1.072 67.768 68.868 -0.047 0.000 0.863 43 T HN 0.058 nan 8.240 nan 0.000 0.422 44 A N 0.973 123.755 122.820 -0.063 0.000 1.902 44 A HA 0.002 4.352 4.320 0.051 0.000 0.217 44 A C 2.371 179.928 177.584 -0.045 0.000 1.181 44 A CA 1.207 53.214 52.037 -0.050 0.000 0.623 44 A CB -0.925 18.042 19.000 -0.055 0.000 0.818 44 A HN 0.464 nan 8.150 nan 0.000 0.443 45 L N -0.939 120.237 121.223 -0.078 0.000 2.012 45 L HA -0.239 4.131 4.340 0.051 0.000 0.210 45 L C 3.137 179.989 176.870 -0.031 0.000 1.073 45 L CA 1.314 56.117 54.840 -0.062 0.000 0.748 45 L CB -0.525 41.464 42.059 -0.117 0.000 0.891 45 L HN 0.478 nan 8.230 nan 0.000 0.431 46 A N -0.492 122.304 122.820 -0.041 0.000 1.902 46 A HA -0.274 4.077 4.320 0.051 0.000 0.217 46 A C 2.182 179.756 177.584 -0.015 0.000 1.181 46 A CA 1.803 53.824 52.037 -0.027 0.000 0.623 46 A CB -0.575 18.406 19.000 -0.032 0.000 0.818 46 A HN 0.507 nan 8.150 nan 0.000 0.443 47 E N -0.052 120.138 120.200 -0.017 0.000 2.049 47 E HA -0.229 4.151 4.350 0.051 0.000 0.198 47 E C 1.946 178.545 176.600 -0.001 0.000 1.007 47 E CA 1.586 57.980 56.400 -0.010 0.000 0.809 47 E CB -0.268 29.425 29.700 -0.012 0.000 0.749 47 E HN 0.619 nan 8.360 nan 0.000 0.450 48 L N 0.275 121.504 121.223 0.011 0.000 2.017 48 L HA -0.193 4.177 4.340 0.051 0.000 0.208 48 L C 2.697 179.584 176.870 0.029 0.000 1.073 48 L CA 1.470 56.328 54.840 0.032 0.000 0.745 48 L CB -0.333 41.778 42.059 0.086 0.000 0.894 48 L HN 0.099 nan 8.230 nan 0.000 0.432 49 K N -0.037 120.380 120.400 0.028 0.000 2.097 49 K HA -0.156 4.194 4.320 0.051 0.000 0.206 49 K C 2.229 178.834 176.600 0.008 0.000 1.049 49 K CA 1.312 57.612 56.287 0.022 0.000 0.933 49 K CB -0.282 32.227 32.500 0.014 0.000 0.717 49 K HN 0.289 nan 8.250 nan 0.000 0.442 50 A N 1.576 124.397 122.820 0.001 0.000 1.883 50 A HA -0.191 4.159 4.320 0.051 0.000 0.217 50 A C 2.125 179.706 177.584 -0.005 0.000 1.186 50 A CA 1.497 53.532 52.037 -0.004 0.000 0.624 50 A CB -0.700 18.296 19.000 -0.006 0.000 0.822 50 A HN 0.205 nan 8.150 nan 0.000 0.444 51 I N -0.913 119.652 120.570 -0.007 0.000 2.208 51 I HA -0.167 4.033 4.170 0.051 0.000 0.245 51 I C 0.760 176.867 176.117 -0.016 0.000 1.097 51 I CA 1.234 62.525 61.300 -0.014 0.000 1.363 51 I CB -0.185 37.802 38.000 -0.022 0.000 1.051 51 I HN 0.349 nan 8.210 nan 0.000 0.413 52 N N -0.293 118.399 118.700 -0.013 0.000 2.621 52 N HA 0.185 4.955 4.740 0.051 0.000 0.271 52 N C -2.261 173.247 175.510 -0.004 0.000 1.181 52 N CA -1.445 51.596 53.050 -0.015 0.000 0.805 52 N CB 1.371 39.841 38.487 -0.028 0.000 1.351 52 N HN -0.238 nan 8.380 nan 0.000 0.539 53 P HA 0.012 nan 4.420 nan 0.000 0.223 53 P C 1.086 178.389 177.300 0.006 0.000 1.151 53 P CA 0.810 63.911 63.100 0.003 0.000 0.787 53 P CB 0.566 32.266 31.700 0.001 0.000 0.788 54 K N -0.446 119.955 120.400 0.002 0.000 2.152 54 K HA -0.044 4.307 4.320 0.051 0.000 0.206 54 K C 0.332 176.939 176.600 0.011 0.000 1.048 54 K CA 0.688 56.978 56.287 0.004 0.000 0.933 54 K CB -0.373 32.126 32.500 -0.002 0.000 0.721 54 K HN 0.031 nan 8.250 nan 0.000 0.447 55 V N 2.634 122.556 119.914 0.014 0.000 2.508 55 V HA -0.018 4.133 4.120 0.051 0.000 0.281 55 V C 0.019 176.143 176.094 0.051 0.000 1.041 55 V CA -0.582 61.737 62.300 0.032 0.000 1.016 55 V CB 0.963 32.802 31.823 0.027 0.000 0.984 55 V HN 0.220 nan 8.190 nan 0.000 0.478 56 N N 5.249 123.983 118.700 0.057 0.000 2.401 56 N HA 0.288 5.059 4.740 0.051 0.000 0.255 56 N C -0.741 174.820 175.510 0.086 0.000 1.110 56 N CA -0.031 53.052 53.050 0.054 0.000 0.949 56 N CB 0.303 38.811 38.487 0.036 0.000 1.110 56 N HN 0.604 nan 8.380 nan 0.000 0.490 57 I N 2.683 123.303 120.570 0.084 0.000 2.321 57 I HA 0.268 4.469 4.170 0.051 0.000 0.291 57 I C 0.285 176.419 176.117 0.029 0.000 0.998 57 I CA -0.616 60.746 61.300 0.103 0.000 1.227 57 I CB 1.365 39.449 38.000 0.140 0.000 1.368 57 I HN 0.516 nan 8.210 nan 0.000 0.466 58 T N 2.777 117.321 114.554 -0.016 0.000 2.908 58 T HA 0.637 5.017 4.350 0.051 0.000 0.290 58 T C -0.899 173.753 174.700 -0.081 0.000 1.034 58 T CA -0.730 61.329 62.100 -0.069 0.000 1.010 58 T CB 2.275 71.078 68.868 -0.109 0.000 1.068 58 T HN 0.292 nan 8.240 nan 0.000 0.481 59 F N 1.919 121.696 119.950 -0.288 0.000 2.540 59 F HA 0.617 5.174 4.527 0.049 0.000 0.317 59 F C -0.780 174.794 175.800 -0.377 0.000 1.104 59 F CA -0.657 57.198 58.000 -0.242 0.000 0.913 59 F CB 1.543 40.446 39.000 -0.161 0.000 1.170 59 F HN 0.726 nan 8.300 nan 0.000 0.450 60 H N 3.108 121.589 119.070 -0.982 0.000 2.679 60 H HA 0.230 4.816 4.556 0.050 0.000 0.360 60 H C -0.662 174.089 175.328 -0.963 0.000 1.105 60 H CA -0.850 54.775 56.048 -0.704 0.000 1.196 60 H CB 2.131 31.665 29.762 -0.380 0.000 1.636 60 H HN 0.479 nan 8.280 nan 0.000 0.531 61 T N 3.042 117.398 114.554 -0.330 0.000 2.853 61 T HA 0.057 4.438 4.350 0.051 0.000 0.298 61 T C -0.614 174.101 174.700 0.026 0.000 0.978 61 T CA 0.555 62.602 62.100 -0.089 0.000 1.152 61 T CB -0.361 68.577 68.868 0.116 0.000 0.914 61 T HN 0.328 nan 8.240 nan 0.000 0.539 62 Y N 2.973 123.198 120.300 -0.125 0.000 2.396 62 Y HA 0.360 4.940 4.550 0.050 0.000 0.332 62 Y C -1.245 174.635 175.900 -0.035 0.000 1.034 62 Y CA -1.783 56.266 58.100 -0.086 0.000 1.057 62 Y CB 1.480 39.869 38.460 -0.118 0.000 1.220 62 Y HN 0.507 nan 8.280 nan 0.000 0.440 63 D N 4.596 124.786 120.400 -0.351 0.000 2.233 63 D HA 0.237 4.907 4.640 0.051 0.000 0.240 63 D C 0.944 176.809 176.300 -0.724 0.000 1.074 63 D CA -0.118 53.642 54.000 -0.401 0.000 0.838 63 D CB 2.051 42.736 40.800 -0.192 0.000 1.124 63 D HN 0.530 nan 8.370 nan 0.000 0.475 64 V N 1.881 121.425 119.914 -0.618 0.000 3.305 64 V HA -0.065 4.086 4.120 0.051 0.000 0.269 64 V C 1.655 177.587 176.094 -0.271 0.000 1.157 64 V CA 1.671 63.657 62.300 -0.523 0.000 1.157 64 V CB -1.243 30.435 31.823 -0.241 0.000 0.772 64 V HN 0.665 nan 8.190 nan 0.000 0.498 65 T N -0.554 113.874 114.554 -0.209 0.000 3.129 65 T HA 0.187 4.567 4.350 0.051 0.000 0.251 65 T C 0.675 175.308 174.700 -0.112 0.000 1.117 65 T CA 0.448 62.471 62.100 -0.129 0.000 1.034 65 T CB -0.763 68.052 68.868 -0.088 0.000 0.968 65 T HN 0.859 nan 8.240 nan 0.000 0.526 66 V N -0.481 119.355 119.914 -0.129 0.000 2.963 66 V HA 0.443 4.594 4.120 0.051 0.000 0.306 66 V C -2.477 173.591 176.094 -0.043 0.000 1.077 66 V CA -2.234 60.026 62.300 -0.068 0.000 1.124 66 V CB -0.304 31.497 31.823 -0.037 0.000 0.987 66 V HN 0.059 nan 8.190 nan 0.000 0.487 67 P HA 0.184 nan 4.420 nan 0.000 0.269 67 P C 1.052 178.352 177.300 0.001 0.000 1.215 67 P CA -0.195 62.893 63.100 -0.020 0.000 0.780 67 P CB 0.667 32.356 31.700 -0.017 0.000 0.898 68 V N 2.059 121.970 119.914 -0.006 0.000 2.370 68 V HA -0.341 3.810 4.120 0.051 0.000 0.252 68 V C 2.299 178.404 176.094 0.019 0.000 1.068 68 V CA 2.752 65.057 62.300 0.009 0.000 1.061 68 V CB -1.526 30.291 31.823 -0.009 0.000 0.656 68 V HN 0.722 nan 8.190 nan 0.000 0.455 69 A N -0.786 122.038 122.820 0.007 0.000 1.933 69 A HA -0.252 4.098 4.320 0.051 0.000 0.218 69 A C 2.161 179.760 177.584 0.024 0.000 1.175 69 A CA 1.914 53.956 52.037 0.008 0.000 0.628 69 A CB -0.439 18.560 19.000 -0.001 0.000 0.814 69 A HN 0.635 nan 8.150 nan 0.000 0.444 70 E N -0.235 119.984 120.200 0.031 0.000 2.072 70 E HA -0.111 4.269 4.350 0.051 0.000 0.191 70 E C 2.346 178.993 176.600 0.077 0.000 0.985 70 E CA 1.228 57.657 56.400 0.048 0.000 0.801 70 E CB -0.138 29.592 29.700 0.050 0.000 0.750 70 E HN 0.573 nan 8.360 nan 0.000 0.452 71 S N 0.898 116.669 115.700 0.118 0.000 2.359 71 S HA -0.228 4.272 4.470 0.051 0.000 0.223 71 S C 1.756 176.380 174.600 0.040 0.000 1.039 71 S CA 1.353 59.627 58.200 0.124 0.000 1.042 71 S CB -0.194 63.110 63.200 0.172 0.000 0.915 71 S HN 0.202 nan 8.310 nan 0.000 0.439 72 K N 0.974 121.419 120.400 0.074 0.000 2.044 72 K HA -0.165 4.186 4.320 0.051 0.000 0.210 72 K C 2.270 178.944 176.600 0.123 0.000 1.049 72 K CA 1.324 57.697 56.287 0.143 0.000 0.927 72 K CB -0.226 32.326 32.500 0.086 0.000 0.713 72 K HN 0.219 nan 8.250 nan 0.000 0.443 73 K N 0.827 121.260 120.400 0.055 0.000 2.059 73 K HA -0.210 4.140 4.320 0.051 0.000 0.212 73 K C 2.159 178.735 176.600 -0.040 0.000 1.050 73 K CA 1.460 57.760 56.287 0.021 0.000 0.927 73 K CB -0.184 32.323 32.500 0.011 0.000 0.714 73 K HN 0.017 nan 8.250 nan 0.000 0.447 74 L N 1.087 122.258 121.223 -0.087 0.000 2.027 74 L HA -0.098 4.272 4.340 0.051 0.000 0.206 74 L C 1.841 178.539 176.870 -0.287 0.000 1.074 74 L CA 1.488 56.203 54.840 -0.209 0.000 0.745 74 L CB -0.368 41.535 42.059 -0.260 0.000 0.898 74 L HN 0.199 nan 8.230 nan 0.000 0.433 75 L N -0.346 120.718 121.223 -0.266 0.000 2.127 75 L HA -0.241 4.129 4.340 0.051 0.000 0.211 75 L C 2.657 179.254 176.870 -0.455 0.000 1.089 75 L CA 1.587 56.215 54.840 -0.353 0.000 0.757 75 L CB -0.642 41.218 42.059 -0.330 0.000 0.899 75 L HN 0.352 nan 8.230 nan 0.000 0.434 76 K N 0.765 120.989 120.400 -0.293 0.000 2.057 76 K HA -0.250 4.100 4.320 0.051 0.000 0.207 76 K C 2.236 178.770 176.600 -0.110 0.000 1.049 76 K CA 1.544 57.730 56.287 -0.169 0.000 0.931 76 K CB 0.031 32.627 32.500 0.161 0.000 0.714 76 K HN 0.108 nan 8.250 nan 0.000 0.440 77 K N 0.810 121.139 120.400 -0.117 0.000 2.032 77 K HA -0.145 4.205 4.320 0.051 0.000 0.209 77 K C 2.024 178.547 176.600 -0.127 0.000 1.048 77 K CA 1.632 57.858 56.287 -0.102 0.000 0.927 77 K CB -0.125 32.301 32.500 -0.123 0.000 0.712 77 K HN 0.132 nan 8.250 nan 0.000 0.441 78 I N 0.146 120.584 120.570 -0.220 0.000 2.113 78 I HA -0.272 3.929 4.170 0.051 0.000 0.238 78 I C 2.059 178.022 176.117 -0.257 0.000 1.070 78 I CA 1.396 62.541 61.300 -0.258 0.000 1.332 78 I CB -0.371 37.406 38.000 -0.372 0.000 1.044 78 I HN 0.105 nan 8.210 nan 0.000 0.402 79 F N 1.055 120.798 119.950 -0.345 0.000 2.161 79 F HA -0.286 4.271 4.527 0.050 0.000 0.300 79 F C 2.250 177.978 175.800 -0.121 0.000 1.089 79 F CA 2.020 59.866 58.000 -0.256 0.000 1.282 79 F CB -0.485 38.275 39.000 -0.401 0.000 1.010 79 F HN 0.146 nan 8.300 nan 0.000 0.485 80 D N -0.427 120.013 120.400 0.066 0.000 2.097 80 D HA -0.157 4.513 4.640 0.051 0.000 0.197 80 D C 2.127 178.443 176.300 0.027 0.000 0.984 80 D CA 1.349 55.385 54.000 0.061 0.000 0.826 80 D CB -0.114 40.710 40.800 0.041 0.000 0.973 80 D HN 0.299 nan 8.370 nan 0.000 0.460 81 Q N -0.524 119.271 119.800 -0.007 0.000 2.050 81 Q HA -0.069 4.302 4.340 0.051 0.000 0.202 81 Q C 2.342 178.332 176.000 -0.017 0.000 0.980 81 Q CA 0.900 56.697 55.803 -0.010 0.000 0.840 81 Q CB 0.001 28.730 28.738 -0.016 0.000 0.898 81 Q HN 0.368 nan 8.270 nan 0.000 0.424 82 L N -0.399 120.792 121.223 -0.054 0.000 2.307 82 L HA -0.029 4.341 4.340 0.051 0.000 0.211 82 L C 1.090 177.945 176.870 -0.026 0.000 1.099 82 L CA 0.492 55.294 54.840 -0.063 0.000 0.816 82 L CB -0.000 41.975 42.059 -0.140 0.000 0.952 82 L HN 0.249 nan 8.230 nan 0.000 0.455 83 K N -0.927 119.478 120.400 0.007 0.000 4.998 83 K HA -0.196 4.155 4.320 0.051 0.000 0.444 83 K C 0.674 177.362 176.600 0.148 0.000 0.393 83 K CA 1.957 58.294 56.287 0.084 0.000 1.908 83 K CB -1.549 30.993 32.500 0.070 0.000 0.757 83 K HN 0.534 nan 8.250 nan 0.000 0.588 84 T N -0.976 113.621 114.554 0.071 0.000 2.900 84 T HA 0.696 5.076 4.350 0.051 0.000 0.295 84 T C -0.376 174.310 174.700 -0.025 0.000 1.044 84 T CA -0.802 61.376 62.100 0.130 0.000 0.995 84 T CB 2.863 71.807 68.868 0.126 0.000 1.072 84 T HN -0.023 nan 8.240 nan 0.000 0.473 85 V N 2.284 122.244 119.914 0.077 0.000 2.588 85 V HA 0.368 4.518 4.120 0.051 0.000 0.304 85 V C 0.043 176.333 176.094 0.328 0.000 1.042 85 V CA -0.640 61.688 62.300 0.046 0.000 0.877 85 V CB 1.949 33.611 31.823 -0.270 0.000 0.996 85 V HN 1.064 nan 8.190 nan 0.000 0.425 86 D N 3.440 123.951 120.400 0.185 0.000 2.262 86 D HA 0.240 4.910 4.640 0.051 0.000 0.212 86 D C 0.182 176.549 176.300 0.111 0.000 0.964 86 D CA 1.245 55.300 54.000 0.092 0.000 0.875 86 D CB 1.192 42.020 40.800 0.046 0.000 0.996 86 D HN 0.363 nan 8.370 nan 0.000 0.497 87 I N 1.134 121.855 120.570 0.252 0.000 2.607 87 I HA 0.211 4.411 4.170 0.051 0.000 0.290 87 I C -1.363 174.947 176.117 0.320 0.000 1.129 87 I CA -0.932 60.517 61.300 0.248 0.000 1.042 87 I CB 3.053 41.144 38.000 0.152 0.000 1.242 87 I HN -0.195 nan 8.210 nan 0.000 0.421 88 L N 7.653 129.096 121.223 0.367 0.000 2.322 88 L HA 0.689 5.059 4.340 0.051 0.000 0.281 88 L C -1.284 175.638 176.870 0.087 0.000 1.014 88 L CA -0.051 54.907 54.840 0.196 0.000 0.815 88 L CB 1.470 43.619 42.059 0.149 0.000 1.247 88 L HN 0.432 nan 8.230 nan 0.000 0.421 89 I N 4.918 125.490 120.570 0.004 0.000 2.389 89 I HA 0.396 4.597 4.170 0.051 0.000 0.288 89 I C -0.611 175.501 176.117 -0.009 0.000 0.999 89 I CA -0.525 60.701 61.300 -0.124 0.000 1.129 89 I CB 1.400 39.052 38.000 -0.580 0.000 1.288 89 I HN 0.557 nan 8.210 nan 0.000 0.444 90 N N 5.145 123.878 118.700 0.055 0.000 2.426 90 N HA 0.352 5.122 4.740 0.051 0.000 0.257 90 N C 0.533 176.150 175.510 0.178 0.000 1.002 90 N CA -0.051 53.081 53.050 0.137 0.000 0.942 90 N CB 2.091 40.654 38.487 0.127 0.000 1.112 90 N HN 0.900 nan 8.380 nan 0.000 0.499 91 G N -0.061 108.909 108.800 0.282 0.000 3.342 91 G HA2 0.264 4.255 3.960 0.051 0.000 0.252 91 G HA3 0.264 4.255 3.960 0.051 0.000 0.252 91 G C 0.379 175.428 174.900 0.249 0.000 1.011 91 G CA -0.090 45.211 45.100 0.334 0.000 0.869 91 G HN 0.635 nan 8.290 nan 0.000 0.514 92 A N 0.103 123.036 122.820 0.188 0.000 2.445 92 A HA 0.709 5.060 4.320 0.051 0.000 0.242 92 A C 0.590 178.238 177.584 0.106 0.000 1.075 92 A CA 0.561 52.676 52.037 0.130 0.000 0.777 92 A CB 0.501 19.551 19.000 0.083 0.000 1.013 92 A HN 1.227 nan 8.150 nan 0.000 0.493 93 G N 0.267 109.124 108.800 0.096 0.000 2.752 93 G HA2 0.560 4.550 3.960 0.051 0.000 0.298 93 G HA3 0.560 4.550 3.960 0.051 0.000 0.298 93 G C -0.878 174.085 174.900 0.105 0.000 1.434 93 G CA -0.115 45.053 45.100 0.113 0.000 1.004 93 G HN 1.415 nan 8.290 nan 0.000 0.560 94 I N -0.919 119.728 120.570 0.129 0.000 3.002 94 I HA 0.921 5.121 4.170 0.051 0.000 0.310 94 I C -1.399 174.796 176.117 0.129 0.000 1.087 94 I CA -1.659 59.696 61.300 0.092 0.000 1.017 94 I CB 2.549 40.589 38.000 0.067 0.000 1.226 94 I HN 0.444 nan 8.210 nan 0.000 0.443 95 L N 3.501 124.693 121.223 -0.051 0.000 2.485 95 L HA 0.654 5.024 4.340 0.051 0.000 0.260 95 L C -1.675 175.126 176.870 -0.114 0.000 0.998 95 L CA 0.340 55.016 54.840 -0.274 0.000 0.883 95 L CB 0.937 42.519 42.059 -0.795 0.000 1.196 95 L HN 0.782 nan 8.230 nan 0.000 0.443 96 D N 2.414 122.824 120.400 0.016 0.000 2.266 96 D HA 0.164 4.835 4.640 0.051 0.000 0.218 96 D C -0.596 175.793 176.300 0.148 0.000 1.311 96 D CA -0.067 53.977 54.000 0.072 0.000 0.918 96 D CB 0.926 41.758 40.800 0.055 0.000 1.530 96 D HN 0.454 nan 8.370 nan 0.000 0.514 97 D N 0.555 121.076 120.400 0.201 0.000 2.328 97 D HA 0.100 4.770 4.640 0.051 0.000 0.226 97 D C 1.322 177.877 176.300 0.426 0.000 1.066 97 D CA 0.285 54.471 54.000 0.309 0.000 0.861 97 D CB 0.108 41.122 40.800 0.357 0.000 0.912 97 D HN 0.570 nan 8.370 nan 0.000 0.521 98 H N -0.429 118.741 119.070 0.165 0.000 2.529 98 H HA 0.122 4.711 4.556 0.055 0.000 0.277 98 H C 0.362 175.759 175.328 0.115 0.000 0.999 98 H CA 0.406 56.527 56.048 0.122 0.000 1.256 98 H CB 0.527 30.336 29.762 0.078 0.000 1.402 98 H HN 0.086 nan 8.280 nan 0.000 0.566 99 Q N 1.088 121.030 119.800 0.237 0.000 2.706 99 Q HA 0.166 4.537 4.340 0.051 0.000 0.250 99 Q C 0.589 176.679 176.000 0.149 0.000 1.120 99 Q CA -0.309 55.590 55.803 0.159 0.000 0.972 99 Q CB 1.099 29.910 28.738 0.121 0.000 1.173 99 Q HN 0.433 nan 8.270 nan 0.000 0.522 100 I N 0.333 120.999 120.570 0.160 0.000 2.113 100 I HA -0.317 3.883 4.170 0.051 0.000 0.238 100 I C 1.656 177.834 176.117 0.102 0.000 1.070 100 I CA 1.414 62.804 61.300 0.150 0.000 1.332 100 I CB 0.213 38.316 38.000 0.172 0.000 1.044 100 I HN 0.473 nan 8.210 nan 0.000 0.402 101 E N 0.279 120.528 120.200 0.081 0.000 2.077 101 E HA -0.231 4.150 4.350 0.051 0.000 0.193 101 E C 2.223 178.850 176.600 0.045 0.000 0.989 101 E CA 1.053 57.484 56.400 0.053 0.000 0.800 101 E CB -0.163 29.559 29.700 0.037 0.000 0.746 101 E HN 0.228 nan 8.360 nan 0.000 0.452 102 R N -0.177 120.355 120.500 0.053 0.000 2.092 102 R HA -0.092 4.278 4.340 0.051 0.000 0.231 102 R C 1.999 178.332 176.300 0.054 0.000 1.119 102 R CA 1.689 57.815 56.100 0.044 0.000 0.970 102 R CB -0.230 30.099 30.300 0.048 0.000 0.864 102 R HN 0.132 nan 8.270 nan 0.000 0.440 103 T N 0.922 115.524 114.554 0.080 0.000 2.720 103 T HA -0.134 4.247 4.350 0.051 0.000 0.268 103 T C 1.732 176.475 174.700 0.072 0.000 1.037 103 T CA 1.602 63.759 62.100 0.094 0.000 1.144 103 T CB -0.106 68.838 68.868 0.126 0.000 0.864 103 T HN 0.197 nan 8.240 nan 0.000 0.444 104 I N 1.109 121.720 120.570 0.069 0.000 2.233 104 I HA -0.116 4.084 4.170 0.051 0.000 0.243 104 I C 2.952 179.091 176.117 0.037 0.000 1.093 104 I CA 0.998 62.347 61.300 0.082 0.000 1.380 104 I CB -0.524 37.524 38.000 0.081 0.000 1.067 104 I HN 0.175 nan 8.210 nan 0.000 0.413 105 A N 0.960 123.779 122.820 -0.002 0.000 1.908 105 A HA -0.189 4.161 4.320 0.051 0.000 0.218 105 A C 2.286 179.847 177.584 -0.038 0.000 1.181 105 A CA 1.751 53.762 52.037 -0.044 0.000 0.627 105 A CB -0.731 18.246 19.000 -0.038 0.000 0.818 105 A HN 0.406 nan 8.150 nan 0.000 0.445 106 I N -0.883 119.685 120.570 -0.005 0.000 2.429 106 I HA -0.112 4.089 4.170 0.051 0.000 0.247 106 I C 1.850 177.979 176.117 0.020 0.000 1.099 106 I CA 0.840 62.139 61.300 -0.003 0.000 1.422 106 I CB -0.240 37.769 38.000 0.014 0.000 1.112 106 I HN 0.223 nan 8.210 nan 0.000 0.430 107 N N 0.026 118.751 118.700 0.042 0.000 2.354 107 N HA -0.101 4.670 4.740 0.051 0.000 0.179 107 N C 1.270 176.834 175.510 0.090 0.000 1.021 107 N CA 1.133 54.205 53.050 0.035 0.000 0.887 107 N CB 0.048 38.519 38.487 -0.028 0.000 0.974 107 N HN 0.257 nan 8.380 nan 0.000 0.437 108 F N 0.487 120.379 119.950 -0.097 0.000 2.362 108 F HA 0.225 4.784 4.527 0.053 0.000 0.264 108 F C 1.929 177.634 175.800 -0.159 0.000 0.905 108 F CA 0.666 58.589 58.000 -0.129 0.000 1.142 108 F CB -0.624 38.304 39.000 -0.120 0.000 1.250 108 F HN -0.193 nan 8.300 nan 0.000 0.771 109 T N 0.752 115.128 114.554 -0.296 0.000 2.684 109 T HA -0.092 4.289 4.350 0.051 0.000 0.267 109 T C 2.092 176.651 174.700 -0.236 0.000 1.036 109 T CA 1.817 63.657 62.100 -0.433 0.000 1.148 109 T CB -1.225 67.448 68.868 -0.326 0.000 0.863 109 T HN 0.428 nan 8.240 nan 0.000 0.436 110 G N 1.085 109.808 108.800 -0.128 0.000 2.442 110 G HA2 -0.166 3.825 3.960 0.051 0.000 0.219 110 G HA3 -0.166 3.825 3.960 0.051 0.000 0.219 110 G C 1.543 176.417 174.900 -0.044 0.000 1.141 110 G CA 0.707 45.755 45.100 -0.087 0.000 0.763 110 G HN 0.470 nan 8.290 nan 0.000 0.554 111 L N 0.384 121.593 121.223 -0.024 0.000 2.017 111 L HA -0.056 4.314 4.340 0.051 0.000 0.208 111 L C 2.946 179.791 176.870 -0.043 0.000 1.073 111 L CA 0.983 55.835 54.840 0.019 0.000 0.745 111 L CB -0.194 41.901 42.059 0.060 0.000 0.894 111 L HN 0.110 nan 8.230 nan 0.000 0.432 112 V N 0.441 120.213 119.914 -0.236 0.000 2.332 112 V HA -0.311 3.840 4.120 0.051 0.000 0.248 112 V C 2.266 178.274 176.094 -0.144 0.000 1.055 112 V CA 2.074 64.123 62.300 -0.417 0.000 1.038 112 V CB -0.866 30.558 31.823 -0.665 0.000 0.651 112 V HN 0.530 nan 8.190 nan 0.000 0.450 113 N N -0.124 118.509 118.700 -0.113 0.000 2.188 113 N HA -0.113 4.657 4.740 0.051 0.000 0.184 113 N C 1.922 177.450 175.510 0.030 0.000 1.018 113 N CA 1.783 54.807 53.050 -0.043 0.000 0.858 113 N CB -0.531 37.922 38.487 -0.056 0.000 0.989 113 N HN 0.466 nan 8.380 nan 0.000 0.426 114 T N 0.087 114.681 114.554 0.066 0.000 2.746 114 T HA -0.077 4.303 4.350 0.051 0.000 0.267 114 T C 1.875 176.624 174.700 0.081 0.000 1.039 114 T CA 1.512 63.680 62.100 0.113 0.000 1.142 114 T CB -0.499 68.470 68.868 0.169 0.000 0.866 114 T HN 0.276 nan 8.240 nan 0.000 0.444 115 T N 1.825 116.446 114.554 0.112 0.000 2.708 115 T HA -0.115 4.266 4.350 0.051 0.000 0.266 115 T C 2.303 177.083 174.700 0.132 0.000 1.037 115 T CA 1.654 63.851 62.100 0.163 0.000 1.146 115 T CB -0.692 68.372 68.868 0.326 0.000 0.865 115 T HN 0.390 nan 8.240 nan 0.000 0.435 116 T N 1.977 116.600 114.554 0.114 0.000 2.708 116 T HA -0.038 4.342 4.350 0.051 0.000 0.266 116 T C 2.393 177.110 174.700 0.029 0.000 1.037 116 T CA 1.195 63.340 62.100 0.075 0.000 1.146 116 T CB -0.584 68.309 68.868 0.043 0.000 0.865 116 T HN 0.428 nan 8.240 nan 0.000 0.435 117 A N 0.995 123.833 122.820 0.030 0.000 1.883 117 A HA -0.030 4.320 4.320 0.051 0.000 0.217 117 A C 2.293 179.904 177.584 0.046 0.000 1.186 117 A CA 1.366 53.421 52.037 0.030 0.000 0.624 117 A CB -0.808 18.229 19.000 0.061 0.000 0.822 117 A HN 0.541 nan 8.150 nan 0.000 0.444 118 I N -0.576 120.004 120.570 0.017 0.000 2.676 118 I HA -0.115 4.085 4.170 0.051 0.000 0.259 118 I C 1.837 177.900 176.117 -0.090 0.000 1.194 118 I CA 0.443 61.710 61.300 -0.055 0.000 1.473 118 I CB 0.014 37.816 38.000 -0.330 0.000 1.096 118 I HN 0.203 nan 8.210 nan 0.000 0.443 119 L N 0.435 121.654 121.223 -0.008 0.000 2.187 119 L HA -0.263 4.108 4.340 0.051 0.000 0.213 119 L C 1.938 178.765 176.870 -0.071 0.000 1.100 119 L CA 1.738 56.606 54.840 0.046 0.000 0.765 119 L CB -1.366 40.733 42.059 0.066 0.000 0.904 119 L HN 0.294 nan 8.230 nan 0.000 0.437 120 D N -0.399 119.860 120.400 -0.236 0.000 2.158 120 D HA -0.211 4.459 4.640 0.051 0.000 0.197 120 D C 1.998 177.889 176.300 -0.682 0.000 0.995 120 D CA 1.364 55.067 54.000 -0.495 0.000 0.846 120 D CB -0.016 40.340 40.800 -0.740 0.000 0.941 120 D HN 0.319 nan 8.370 nan 0.000 0.456 121 F N -2.058 117.668 119.950 -0.372 0.000 2.530 121 F HA 0.087 4.644 4.527 0.050 0.000 0.292 121 F C 1.760 177.452 175.800 -0.179 0.000 1.109 121 F CA -0.040 57.629 58.000 -0.552 0.000 1.450 121 F CB -0.138 37.945 39.000 -1.529 0.000 1.114 121 F HN 0.019 nan 8.300 nan 0.000 0.560 122 W N 0.152 121.429 121.300 -0.037 0.000 2.872 122 W HA 0.159 4.848 4.660 0.049 0.000 0.266 122 W C 0.538 177.057 176.519 -0.000 0.000 1.276 122 W CA -0.211 57.152 57.345 0.029 0.000 1.471 122 W CB -0.613 28.902 29.460 0.093 0.000 1.071 122 W HN -0.245 nan 8.180 nan 0.000 0.619 123 D N 1.880 122.386 120.400 0.176 0.000 2.472 123 D HA -0.075 4.596 4.640 0.051 0.000 0.248 123 D C 1.475 177.812 176.300 0.063 0.000 1.174 123 D CA 0.592 54.650 54.000 0.097 0.000 0.883 123 D CB 1.171 41.988 40.800 0.030 0.000 1.149 123 D HN 0.227 nan 8.370 nan 0.000 0.488 124 K N 3.694 124.123 120.400 0.048 0.000 2.209 124 K HA -0.130 4.220 4.320 0.051 0.000 0.204 124 K C 1.600 178.209 176.600 0.015 0.000 1.048 124 K CA 0.861 57.165 56.287 0.027 0.000 0.940 124 K CB 0.068 32.575 32.500 0.012 0.000 0.729 124 K HN 0.255 nan 8.250 nan 0.000 0.451 125 R N 1.112 121.618 120.500 0.010 0.000 2.152 125 R HA -0.020 4.350 4.340 0.051 0.000 0.232 125 R C 1.285 177.581 176.300 -0.006 0.000 1.117 125 R CA 1.419 57.519 56.100 0.001 0.000 0.981 125 R CB -0.098 30.201 30.300 -0.002 0.000 0.870 125 R HN 0.258 nan 8.270 nan 0.000 0.451 126 K N -0.468 119.926 120.400 -0.010 0.000 2.410 126 K HA 0.157 4.507 4.320 0.051 0.000 0.200 126 K C 0.665 177.259 176.600 -0.011 0.000 1.023 126 K CA 0.462 56.735 56.287 -0.023 0.000 1.149 126 K CB 1.085 33.553 32.500 -0.054 0.000 0.859 126 K HN 0.339 nan 8.250 nan 0.000 0.514 127 G N 1.085 109.888 108.800 0.005 0.000 2.176 127 G HA2 -0.258 3.733 3.960 0.051 0.000 0.253 127 G HA3 -0.258 3.733 3.960 0.051 0.000 0.253 127 G C 0.515 175.437 174.900 0.037 0.000 0.979 127 G CA -0.166 44.944 45.100 0.016 0.000 0.641 127 G HN 0.515 nan 8.290 nan 0.000 0.530 128 G N 0.285 109.115 108.800 0.050 0.000 2.667 128 G HA2 0.512 4.503 3.960 0.051 0.000 0.250 128 G HA3 0.512 4.503 3.960 0.051 0.000 0.250 128 G C -0.416 174.537 174.900 0.089 0.000 1.212 128 G CA 0.018 45.180 45.100 0.103 0.000 0.874 128 G HN 0.210 nan 8.290 nan 0.000 0.561 129 P HA 0.172 nan 4.420 nan 0.000 0.255 129 P C 1.020 178.280 177.300 -0.067 0.000 1.248 129 P CA 0.925 64.044 63.100 0.032 0.000 0.807 129 P CB 0.225 31.961 31.700 0.060 0.000 1.150 130 G N -0.582 108.171 108.800 -0.078 0.000 2.782 130 G HA2 0.219 4.210 3.960 0.051 0.000 0.228 130 G HA3 0.219 4.210 3.960 0.051 0.000 0.228 130 G C -0.217 174.247 174.900 -0.727 0.000 1.372 130 G CA -0.591 44.376 45.100 -0.222 0.000 0.862 130 G HN 0.642 nan 8.290 nan 0.000 0.547 131 G N -1.893 106.406 108.800 -0.835 0.000 2.342 131 G HA2 0.630 4.620 3.960 0.051 0.000 0.297 131 G HA3 0.630 4.620 3.960 0.051 0.000 0.297 131 G C -1.537 172.890 174.900 -0.789 0.000 1.313 131 G CA -0.214 43.955 45.100 -1.551 0.000 0.830 131 G HN 1.342 nan 8.290 nan 0.000 0.506 132 I N 0.665 120.857 120.570 -0.631 0.000 2.478 132 I HA 0.467 4.667 4.170 0.051 0.000 0.287 132 I C -0.616 175.529 176.117 0.048 0.000 1.042 132 I CA -0.637 60.574 61.300 -0.149 0.000 1.067 132 I CB 2.069 40.051 38.000 -0.030 0.000 1.233 132 I HN 0.249 nan 8.210 nan 0.000 0.431 133 I N 5.394 125.961 120.570 -0.005 0.000 2.406 133 I HA 0.590 4.790 4.170 0.051 0.000 0.290 133 I C -0.023 175.889 176.117 -0.342 0.000 0.999 133 I CA -0.614 60.683 61.300 -0.004 0.000 1.124 133 I CB 1.992 40.051 38.000 0.098 0.000 1.289 133 I HN 0.584 nan 8.210 nan 0.000 0.441 134 A N 6.208 128.860 122.820 -0.280 0.000 2.273 134 A HA 0.607 4.957 4.320 0.051 0.000 0.315 134 A C -0.738 176.773 177.584 -0.123 0.000 1.256 134 A CA -0.671 51.125 52.037 -0.403 0.000 0.851 134 A CB 0.438 19.368 19.000 -0.116 0.000 1.172 134 A HN 0.680 nan 8.150 nan 0.000 0.508 135 N N 2.004 120.646 118.700 -0.097 0.000 2.408 135 N HA 0.374 5.144 4.740 0.051 0.000 0.280 135 N C -0.687 174.824 175.510 0.002 0.000 1.002 135 N CA -0.263 52.788 53.050 0.002 0.000 0.907 135 N CB 1.597 40.106 38.487 0.037 0.000 1.161 135 N HN 0.598 nan 8.380 nan 0.000 0.488 136 I N 2.544 123.138 120.570 0.039 0.000 2.329 136 I HA 0.096 4.296 4.170 0.051 0.000 0.295 136 I C 0.885 177.006 176.117 0.008 0.000 1.109 136 I CA -0.355 60.957 61.300 0.020 0.000 1.297 136 I CB -0.148 37.928 38.000 0.127 0.000 1.433 136 I HN 0.426 nan 8.210 nan 0.000 0.509 137 C N 3.241 122.523 119.300 -0.030 0.000 3.170 137 C HA 0.580 5.070 4.460 0.051 0.000 0.098 137 C C 0.889 175.814 174.990 -0.108 0.000 2.338 137 C CA -0.129 58.847 59.018 -0.070 0.000 1.525 137 C CB 0.645 28.347 27.740 -0.064 0.000 2.361 137 C HN 0.796 nan 8.230 nan 0.000 0.310 138 S N -1.352 114.238 115.700 -0.183 0.000 2.756 138 S HA 0.159 4.659 4.470 0.051 0.000 0.295 138 S C 0.104 174.409 174.600 -0.491 0.000 0.945 138 S CA 0.077 58.143 58.200 -0.224 0.000 0.838 138 S CB 0.386 63.502 63.200 -0.140 0.000 1.042 138 S HN 1.201 nan 8.310 nan 0.000 0.467 139 V N 2.254 121.849 119.914 -0.532 0.000 2.568 139 V HA -0.057 4.093 4.120 0.051 0.000 0.253 139 V C 2.481 178.299 176.094 -0.460 0.000 1.072 139 V CA 2.584 64.400 62.300 -0.806 0.000 1.084 139 V CB -2.183 29.454 31.823 -0.310 0.000 0.676 139 V HN 1.255 nan 8.190 nan 0.000 0.469 140 T N -1.529 112.896 114.554 -0.214 0.000 2.977 140 T HA 0.001 4.382 4.350 0.051 0.000 0.271 140 T C 1.849 176.497 174.700 -0.087 0.000 1.105 140 T CA 1.377 63.430 62.100 -0.078 0.000 1.116 140 T CB -0.807 68.081 68.868 0.033 0.000 0.878 140 T HN 0.686 nan 8.240 nan 0.000 0.509 141 G N -0.042 108.655 108.800 -0.173 0.000 2.484 141 G HA2 0.106 4.097 3.960 0.051 0.000 0.218 141 G HA3 0.106 4.097 3.960 0.051 0.000 0.218 141 G C 0.972 176.031 174.900 0.265 0.000 1.130 141 G CA 0.252 45.331 45.100 -0.035 0.000 0.784 141 G HN 0.527 nan 8.290 nan 0.000 0.543 142 F N 0.730 120.774 119.950 0.156 0.000 2.147 142 F HA 0.262 4.832 4.527 0.071 0.000 0.291 142 F C 0.584 176.449 175.800 0.109 0.000 1.093 142 F CA -0.480 57.648 58.000 0.213 0.000 1.263 142 F CB -0.721 38.388 39.000 0.183 0.000 1.036 142 F HN -0.015 nan 8.300 nan 0.000 0.481 143 N N -0.902 117.945 118.700 0.246 0.000 2.500 143 N HA 0.540 5.310 4.740 0.051 0.000 0.291 143 N C -0.921 174.648 175.510 0.099 0.000 1.092 143 N CA -0.269 52.871 53.050 0.151 0.000 0.890 143 N CB 1.969 40.540 38.487 0.141 0.000 1.466 143 N HN 0.124 nan 8.380 nan 0.000 0.507 144 A N 1.808 124.684 122.820 0.093 0.000 2.406 144 A HA 0.378 4.728 4.320 0.051 0.000 0.243 144 A C 0.084 177.716 177.584 0.081 0.000 1.082 144 A CA -0.136 51.950 52.037 0.081 0.000 0.786 144 A CB 0.007 19.061 19.000 0.090 0.000 1.029 144 A HN 0.730 nan 8.150 nan 0.000 0.495 145 I N 3.097 123.705 120.570 0.064 0.000 2.308 145 I HA 0.086 4.286 4.170 0.051 0.000 0.293 145 I C 1.523 177.638 176.117 -0.002 0.000 1.078 145 I CA -0.116 61.184 61.300 0.000 0.000 1.292 145 I CB 0.412 38.426 38.000 0.023 0.000 1.423 145 I HN 0.918 nan 8.210 nan 0.000 0.493 146 H N 4.537 123.651 119.070 0.074 0.000 2.547 146 H HA -0.020 4.577 4.556 0.069 0.000 0.272 146 H C 0.885 176.274 175.328 0.100 0.000 0.989 146 H CA 0.377 56.463 56.048 0.063 0.000 1.214 146 H CB 0.126 29.917 29.762 0.048 0.000 1.389 146 H HN 0.583 nan 8.280 nan 0.000 0.577 147 Q N 1.438 121.213 119.800 -0.042 0.000 2.378 147 Q HA 0.044 4.414 4.340 0.051 0.000 0.205 147 Q C 0.983 177.101 176.000 0.196 0.000 0.954 147 Q CA 0.823 56.700 55.803 0.122 0.000 0.901 147 Q CB 0.679 29.435 28.738 0.030 0.000 0.981 147 Q HN 0.478 nan 8.270 nan 0.000 0.483 148 V N -2.534 117.478 119.914 0.164 0.000 2.271 148 V HA 0.325 4.475 4.120 0.051 0.000 0.259 148 V C -2.242 173.931 176.094 0.132 0.000 1.030 148 V CA -1.603 60.816 62.300 0.198 0.000 0.957 148 V CB 0.730 32.672 31.823 0.197 0.000 1.186 148 V HN -0.041 nan 8.190 nan 0.000 0.471 149 P HA -0.056 nan 4.420 nan 0.000 0.219 149 P C 1.526 178.750 177.300 -0.127 0.000 1.150 149 P CA 1.090 64.133 63.100 -0.095 0.000 0.814 149 P CB 0.604 32.125 31.700 -0.299 0.000 0.787 150 V N -0.533 119.306 119.914 -0.126 0.000 2.283 150 V HA -0.238 3.912 4.120 0.051 0.000 0.243 150 V C 2.669 178.775 176.094 0.020 0.000 1.039 150 V CA 1.629 63.888 62.300 -0.068 0.000 1.016 150 V CB -1.743 30.074 31.823 -0.009 0.000 0.650 150 V HN -0.050 nan 8.190 nan 0.000 0.449 151 Y N 1.854 122.139 120.300 -0.024 0.000 2.069 151 Y HA -0.331 4.251 4.550 0.053 0.000 0.278 151 Y C 2.742 178.609 175.900 -0.054 0.000 1.175 151 Y CA 2.230 60.309 58.100 -0.035 0.000 1.134 151 Y CB -0.421 38.009 38.460 -0.049 0.000 0.965 151 Y HN 0.221 nan 8.280 nan 0.000 0.498 152 S N 0.203 115.906 115.700 0.005 0.000 2.383 152 S HA -0.159 4.342 4.470 0.051 0.000 0.227 152 S C 2.228 176.744 174.600 -0.140 0.000 1.026 152 S CA 0.945 59.101 58.200 -0.074 0.000 0.981 152 S CB -0.754 62.471 63.200 0.041 0.000 0.818 152 S HN 0.649 nan 8.310 nan 0.000 0.472 153 A N 1.941 124.691 122.820 -0.116 0.000 1.930 153 A HA -0.072 4.278 4.320 0.051 0.000 0.217 153 A C 2.357 179.824 177.584 -0.194 0.000 1.175 153 A CA 1.788 53.749 52.037 -0.127 0.000 0.627 153 A CB -1.004 17.932 19.000 -0.107 0.000 0.815 153 A HN 0.606 nan 8.150 nan 0.000 0.443 154 S N -0.155 115.425 115.700 -0.200 0.000 2.383 154 S HA -0.191 4.309 4.470 0.051 0.000 0.229 154 S C 1.814 176.220 174.600 -0.323 0.000 1.030 154 S CA 1.545 59.608 58.200 -0.229 0.000 1.002 154 S CB -0.249 62.872 63.200 -0.131 0.000 0.829 154 S HN 0.455 nan 8.310 nan 0.000 0.467 155 K N 1.522 121.708 120.400 -0.357 0.000 2.186 155 K HA 0.327 4.677 4.320 0.051 0.000 0.202 155 K C 2.527 178.995 176.600 -0.221 0.000 1.052 155 K CA 0.994 57.090 56.287 -0.319 0.000 0.965 155 K CB -1.001 31.256 32.500 -0.405 0.000 0.746 155 K HN 0.484 nan 8.250 nan 0.000 0.457 156 A N 1.821 124.535 122.820 -0.176 0.000 1.940 156 A HA -0.146 4.204 4.320 0.051 0.000 0.219 156 A C 2.411 179.885 177.584 -0.182 0.000 1.176 156 A CA 2.122 54.106 52.037 -0.088 0.000 0.631 156 A CB -0.572 18.414 19.000 -0.024 0.000 0.814 156 A HN 0.284 nan 8.150 nan 0.000 0.446 157 A N -0.091 122.505 122.820 -0.375 0.000 1.877 157 A HA -0.046 4.305 4.320 0.051 0.000 0.216 157 A C 2.291 179.613 177.584 -0.436 0.000 1.186 157 A CA 2.363 54.015 52.037 -0.642 0.000 0.620 157 A CB -1.237 16.813 19.000 -1.584 0.000 0.822 157 A HN 1.127 nan 8.150 nan 0.000 0.443 158 V N -2.601 117.118 119.914 -0.324 0.000 2.667 158 V HA -0.092 4.058 4.120 0.051 0.000 0.252 158 V C 2.156 178.238 176.094 -0.019 0.000 1.065 158 V CA 1.574 63.837 62.300 -0.062 0.000 1.083 158 V CB -1.141 30.673 31.823 -0.015 0.000 0.692 158 V HN 0.192 nan 8.190 nan 0.000 0.468 159 V N 1.062 120.919 119.914 -0.096 0.000 2.261 159 V HA -0.249 3.902 4.120 0.051 0.000 0.246 159 V C 2.970 178.925 176.094 -0.232 0.000 1.047 159 V CA 2.579 64.795 62.300 -0.140 0.000 1.015 159 V CB -0.863 30.883 31.823 -0.128 0.000 0.642 159 V HN 0.711 nan 8.190 nan 0.000 0.446 160 S N -0.285 115.292 115.700 -0.205 0.000 2.359 160 S HA -0.274 4.226 4.470 0.051 0.000 0.224 160 S C 1.987 176.548 174.600 -0.064 0.000 1.035 160 S CA 2.150 60.247 58.200 -0.172 0.000 1.018 160 S CB -0.564 62.597 63.200 -0.064 0.000 0.876 160 S HN 0.535 nan 8.310 nan 0.000 0.448 161 F N 2.269 122.152 119.950 -0.112 0.000 2.171 161 F HA -0.043 4.513 4.527 0.049 0.000 0.300 161 F C 2.380 178.154 175.800 -0.043 0.000 1.090 161 F CA 2.046 60.028 58.000 -0.031 0.000 1.293 161 F CB -0.939 38.088 39.000 0.045 0.000 1.013 161 F HN 0.238 nan 8.300 nan 0.000 0.486 162 T N -0.017 114.488 114.554 -0.083 0.000 2.777 162 T HA -0.166 4.214 4.350 0.051 0.000 0.266 162 T C 1.664 176.233 174.700 -0.218 0.000 1.040 162 T CA 1.694 63.693 62.100 -0.168 0.000 1.141 162 T CB -0.559 68.269 68.868 -0.067 0.000 0.868 162 T HN 0.380 nan 8.240 nan 0.000 0.444 163 N N 0.889 119.448 118.700 -0.234 0.000 2.104 163 N HA -0.093 4.678 4.740 0.051 0.000 0.190 163 N C 2.089 177.479 175.510 -0.200 0.000 1.024 163 N CA 1.328 54.233 53.050 -0.241 0.000 0.853 163 N CB -0.111 38.173 38.487 -0.338 0.000 1.008 163 N HN 0.194 nan 8.380 nan 0.000 0.424 164 S N 0.877 116.449 115.700 -0.213 0.000 2.368 164 S HA -0.010 4.490 4.470 0.051 0.000 0.224 164 S C 1.961 176.422 174.600 -0.231 0.000 1.029 164 S CA 0.602 58.691 58.200 -0.185 0.000 0.988 164 S CB -0.252 62.856 63.200 -0.153 0.000 0.838 164 S HN 0.236 nan 8.310 nan 0.000 0.462 165 L N 1.088 122.093 121.223 -0.363 0.000 2.043 165 L HA -0.239 4.131 4.340 0.051 0.000 0.212 165 L C 2.756 179.529 176.870 -0.163 0.000 1.075 165 L CA 1.466 56.122 54.840 -0.307 0.000 0.752 165 L CB -0.666 41.171 42.059 -0.371 0.000 0.891 165 L HN 0.361 nan 8.230 nan 0.000 0.432 166 A N -0.242 122.492 122.820 -0.144 0.000 1.930 166 A HA -0.192 4.158 4.320 0.051 0.000 0.217 166 A C 2.220 179.759 177.584 -0.074 0.000 1.175 166 A CA 1.437 53.423 52.037 -0.086 0.000 0.627 166 A CB -0.275 18.679 19.000 -0.076 0.000 0.815 166 A HN 0.333 nan 8.150 nan 0.000 0.443 167 K N -0.391 119.956 120.400 -0.088 0.000 2.365 167 K HA 0.124 4.474 4.320 0.051 0.000 0.199 167 K C 1.093 177.658 176.600 -0.057 0.000 1.045 167 K CA 0.605 56.852 56.287 -0.067 0.000 0.962 167 K CB -0.177 32.283 32.500 -0.067 0.000 0.759 167 K HN 0.442 nan 8.250 nan 0.000 0.469 168 L N 0.072 121.255 121.223 -0.066 0.000 2.591 168 L HA 0.101 4.471 4.340 0.051 0.000 0.228 168 L C 2.107 178.958 176.870 -0.033 0.000 1.133 168 L CA -0.193 54.619 54.840 -0.046 0.000 0.880 168 L CB -0.185 41.843 42.059 -0.052 0.000 1.033 168 L HN 0.125 nan 8.230 nan 0.000 0.450 169 A N 1.288 124.086 122.820 -0.036 0.000 1.940 169 A HA -0.099 4.252 4.320 0.051 0.000 0.219 169 A C -0.165 177.406 177.584 -0.022 0.000 1.176 169 A CA 1.373 53.394 52.037 -0.027 0.000 0.631 169 A CB -1.529 17.454 19.000 -0.028 0.000 0.814 169 A HN 0.278 nan 8.150 nan 0.000 0.446 170 P HA -0.100 nan 4.420 nan 0.000 0.221 170 P C 1.082 178.374 177.300 -0.012 0.000 1.145 170 P CA 0.954 64.044 63.100 -0.017 0.000 0.795 170 P CB -0.052 31.637 31.700 -0.018 0.000 0.775 171 I N -1.262 119.301 120.570 -0.011 0.000 2.628 171 I HA -0.075 4.126 4.170 0.051 0.000 0.255 171 I C 2.130 178.248 176.117 0.001 0.000 1.119 171 I CA 1.592 62.889 61.300 -0.005 0.000 1.448 171 I CB -0.710 37.288 38.000 -0.004 0.000 1.133 171 I HN -0.007 nan 8.210 nan 0.000 0.438 172 T N -2.577 111.979 114.554 0.003 0.000 3.051 172 T HA 0.253 4.634 4.350 0.051 0.000 0.255 172 T C 1.711 176.423 174.700 0.020 0.000 1.085 172 T CA 0.574 62.686 62.100 0.021 0.000 1.109 172 T CB 0.420 69.309 68.868 0.035 0.000 0.921 172 T HN 0.450 nan 8.240 nan 0.000 0.488 173 G N 0.775 109.572 108.800 -0.004 0.000 2.179 173 G HA2 -0.225 3.765 3.960 0.051 0.000 0.260 173 G HA3 -0.225 3.765 3.960 0.051 0.000 0.260 173 G C 0.061 174.927 174.900 -0.057 0.000 0.977 173 G CA 0.049 45.132 45.100 -0.028 0.000 0.641 173 G HN 0.775 nan 8.290 nan 0.000 0.533 174 V N 2.633 122.534 119.914 -0.022 0.000 2.328 174 V HA 0.623 4.773 4.120 0.051 0.000 0.278 174 V C 0.884 176.963 176.094 -0.025 0.000 1.021 174 V CA -0.008 62.278 62.300 -0.024 0.000 0.838 174 V CB 1.082 32.976 31.823 0.119 0.000 0.999 174 V HN 0.652 nan 8.190 nan 0.000 0.447 175 T N 2.255 116.782 114.554 -0.045 0.000 2.874 175 T HA 0.886 5.266 4.350 0.051 0.000 0.281 175 T C -0.129 174.562 174.700 -0.014 0.000 0.994 175 T CA -0.202 61.891 62.100 -0.012 0.000 1.015 175 T CB 2.034 70.915 68.868 0.022 0.000 1.028 175 T HN 1.243 nan 8.240 nan 0.000 0.523 176 A N 1.090 123.911 122.820 0.001 0.000 2.605 176 A HA 0.736 5.087 4.320 0.051 0.000 0.294 176 A C -1.730 175.857 177.584 0.005 0.000 1.062 176 A CA -1.265 50.716 52.037 -0.094 0.000 0.682 176 A CB 1.044 19.979 19.000 -0.108 0.000 1.278 176 A HN 1.376 nan 8.150 nan 0.000 0.410 177 Y N -1.077 119.241 120.300 0.031 0.000 2.581 177 Y HA 0.781 5.359 4.550 0.048 0.000 0.337 177 Y C -0.147 175.786 175.900 0.055 0.000 1.108 177 Y CA -0.716 57.399 58.100 0.026 0.000 1.033 177 Y CB 0.892 39.414 38.460 0.103 0.000 1.318 177 Y HN 1.029 nan 8.280 nan 0.000 0.459 178 S N 2.322 118.150 115.700 0.214 0.000 2.565 178 S HA 0.754 5.254 4.470 0.051 0.000 0.290 178 S C -0.967 173.787 174.600 0.256 0.000 1.150 178 S CA -0.698 57.588 58.200 0.143 0.000 1.058 178 S CB 1.470 64.710 63.200 0.066 0.000 1.032 178 S HN 0.574 nan 8.310 nan 0.000 0.510 179 I N 2.989 123.611 120.570 0.087 0.000 2.354 179 I HA 0.336 4.537 4.170 0.051 0.000 0.286 179 I C -0.541 175.547 176.117 -0.049 0.000 1.007 179 I CA -0.627 60.648 61.300 -0.043 0.000 1.167 179 I CB 0.779 38.465 38.000 -0.523 0.000 1.320 179 I HN 0.708 nan 8.210 nan 0.000 0.458 180 N N 8.530 127.251 118.700 0.036 0.000 2.626 180 N HA 0.343 5.114 4.740 0.051 0.000 0.242 180 N C -2.684 172.805 175.510 -0.035 0.000 1.005 180 N CA -1.254 51.773 53.050 -0.039 0.000 0.905 180 N CB 1.885 40.340 38.487 -0.054 0.000 1.128 180 N HN 0.191 nan 8.380 nan 0.000 0.512 181 P HA 0.130 nan 4.420 nan 0.000 0.275 181 P C 0.715 178.003 177.300 -0.019 0.000 1.228 181 P CA -0.091 63.005 63.100 -0.006 0.000 0.786 181 P CB 0.897 32.608 31.700 0.019 0.000 0.927 182 G N 2.537 111.345 108.800 0.013 0.000 2.570 182 G HA2 0.252 4.242 3.960 0.051 0.000 0.276 182 G HA3 0.252 4.242 3.960 0.051 0.000 0.276 182 G C -0.204 174.706 174.900 0.017 0.000 1.346 182 G CA -0.538 44.571 45.100 0.015 0.000 1.034 182 G HN 0.384 nan 8.290 nan 0.000 0.512 183 I N 0.718 121.302 120.570 0.023 0.000 2.662 183 I HA 0.124 4.324 4.170 0.051 0.000 0.285 183 I C 0.405 176.539 176.117 0.029 0.000 1.161 183 I CA 0.585 61.898 61.300 0.021 0.000 1.415 183 I CB -0.338 37.686 38.000 0.040 0.000 1.385 183 I HN 0.096 nan 8.210 nan 0.000 0.552 184 T N 7.064 121.627 114.554 0.014 0.000 2.881 184 T HA 0.332 4.712 4.350 0.051 0.000 0.291 184 T C 0.265 174.965 174.700 -0.001 0.000 0.990 184 T CA -0.768 61.345 62.100 0.023 0.000 0.976 184 T CB 1.127 70.016 68.868 0.035 0.000 0.970 184 T HN 0.328 nan 8.240 nan 0.000 0.438 185 R N 3.091 123.605 120.500 0.023 0.000 2.435 185 R HA 0.379 4.749 4.340 0.051 0.000 0.325 185 R C 0.800 177.090 176.300 -0.017 0.000 1.149 185 R CA 0.169 56.283 56.100 0.024 0.000 0.995 185 R CB -0.275 30.086 30.300 0.101 0.000 1.008 185 R HN 0.842 nan 8.270 nan 0.000 0.470 186 T N -0.667 113.779 114.554 -0.181 0.000 2.787 186 T HA 0.402 4.783 4.350 0.051 0.000 0.297 186 T C -2.292 172.131 174.700 -0.461 0.000 1.221 186 T CA -1.782 60.221 62.100 -0.162 0.000 1.006 186 T CB 1.954 70.775 68.868 -0.077 0.000 1.328 186 T HN 0.075 nan 8.240 nan 0.000 0.509 187 P HA 0.109 nan 4.420 nan 0.000 0.226 187 P C 1.598 178.809 177.300 -0.149 0.000 1.153 187 P CA 0.106 63.144 63.100 -0.103 0.000 0.777 187 P CB -0.032 31.704 31.700 0.060 0.000 0.794 188 L N 0.378 121.498 121.223 -0.173 0.000 2.046 188 L HA -0.122 4.248 4.340 0.051 0.000 0.208 188 L C 1.787 178.534 176.870 -0.204 0.000 1.077 188 L CA 1.754 56.492 54.840 -0.170 0.000 0.747 188 L CB -0.636 41.314 42.059 -0.182 0.000 0.896 188 L HN -0.081 nan 8.230 nan 0.000 0.432 189 V N -5.267 114.512 119.914 -0.226 0.000 3.542 189 V HA 0.089 4.240 4.120 0.051 0.000 0.296 189 V C 2.018 178.228 176.094 0.194 0.000 1.364 189 V CA 0.038 62.317 62.300 -0.035 0.000 1.118 189 V CB -0.879 30.904 31.823 -0.067 0.000 0.972 189 V HN 0.378 nan 8.190 nan 0.000 0.430 190 H N 1.363 120.534 119.070 0.168 0.000 2.343 190 H HA 0.209 4.801 4.556 0.060 0.000 0.303 190 H C 1.088 176.468 175.328 0.086 0.000 1.068 190 H CA 1.812 57.923 56.048 0.105 0.000 1.359 190 H CB 0.395 30.192 29.762 0.058 0.000 1.402 190 H HN 0.561 nan 8.280 nan 0.000 0.515 191 T N 0.325 115.022 114.554 0.238 0.000 2.971 191 T HA 0.482 4.863 4.350 0.051 0.000 0.304 191 T C -1.643 173.155 174.700 0.164 0.000 1.038 191 T CA -0.747 61.404 62.100 0.084 0.000 1.007 191 T CB 0.463 69.355 68.868 0.039 0.000 1.055 191 T HN 0.138 nan 8.240 nan 0.000 0.451 192 F N 1.574 121.490 119.950 -0.058 0.000 2.654 192 F HA 0.647 5.176 4.527 0.002 0.000 0.308 192 F C -0.769 174.961 175.800 -0.117 0.000 1.108 192 F CA -1.409 56.533 58.000 -0.097 0.000 0.957 192 F CB 0.735 39.662 39.000 -0.122 0.000 1.309 192 F HN 0.276 nan 8.300 nan 0.000 0.446 193 N N 1.836 120.529 118.700 -0.013 0.000 2.497 193 N HA 0.279 5.049 4.740 0.051 0.000 0.271 193 N C -0.286 175.248 175.510 0.040 0.000 1.142 193 N CA -0.101 52.828 53.050 -0.202 0.000 0.965 193 N CB 1.574 39.637 38.487 -0.707 0.000 1.077 193 N HN 0.849 nan 8.380 nan 0.000 0.462 194 S N 0.902 116.641 115.700 0.066 0.000 2.669 194 S HA 0.299 4.799 4.470 0.051 0.000 0.270 194 S C -0.256 174.548 174.600 0.340 0.000 1.225 194 S CA -0.913 57.410 58.200 0.206 0.000 0.991 194 S CB 0.818 64.108 63.200 0.150 0.000 0.987 194 S HN 0.622 nan 8.310 nan 0.000 0.552 195 W N 2.870 124.269 121.300 0.164 0.000 2.368 195 W HA 0.402 5.090 4.660 0.047 0.000 0.316 195 W C 0.283 176.877 176.519 0.124 0.000 1.375 195 W CA -0.884 56.559 57.345 0.162 0.000 1.261 195 W CB -0.664 28.872 29.460 0.128 0.000 1.298 195 W HN 0.714 nan 8.180 nan 0.000 0.539 196 L N 6.795 127.801 121.223 -0.361 0.000 3.839 196 L HA -0.401 3.970 4.340 0.051 0.000 0.416 196 L C 0.386 177.166 176.870 -0.149 0.000 1.195 196 L CA 0.845 55.429 54.840 -0.427 0.000 0.946 196 L CB -1.657 39.917 42.059 -0.809 0.000 1.891 196 L HN 0.555 nan 8.230 nan 0.000 0.963 197 D N -1.081 119.344 120.400 0.041 0.000 2.720 197 D HA -0.189 4.481 4.640 0.051 0.000 0.229 197 D C 1.392 177.717 176.300 0.040 0.000 1.198 197 D CA 1.057 55.109 54.000 0.086 0.000 0.639 197 D CB -0.746 40.098 40.800 0.074 0.000 1.003 197 D HN 0.605 nan 8.370 nan 0.000 0.411 198 V N -2.013 117.943 119.914 0.071 0.000 2.626 198 V HA -0.088 4.062 4.120 0.051 0.000 0.252 198 V C 0.990 177.129 176.094 0.076 0.000 1.067 198 V CA 1.725 64.075 62.300 0.082 0.000 1.081 198 V CB -0.063 31.859 31.823 0.165 0.000 0.686 198 V HN 0.208 nan 8.190 nan 0.000 0.468 199 E N 0.529 120.769 120.200 0.067 0.000 2.908 199 E HA 0.386 4.767 4.350 0.051 0.000 0.291 199 E C -2.112 174.477 176.600 -0.019 0.000 1.154 199 E CA -2.073 54.344 56.400 0.028 0.000 0.784 199 E CB 1.349 31.068 29.700 0.032 0.000 1.500 199 E HN 0.262 nan 8.360 nan 0.000 0.382 200 P HA -0.117 nan 4.420 nan 0.000 0.221 200 P C 0.312 177.555 177.300 -0.096 0.000 1.145 200 P CA 0.899 63.970 63.100 -0.049 0.000 0.795 200 P CB 0.205 31.892 31.700 -0.023 0.000 0.775 201 R N -0.839 119.610 120.500 -0.085 0.000 2.480 201 R HA 0.158 4.528 4.340 0.051 0.000 0.277 201 R C 1.687 177.898 176.300 -0.148 0.000 1.008 201 R CA -0.203 55.834 56.100 -0.105 0.000 1.090 201 R CB -0.422 29.845 30.300 -0.055 0.000 1.234 201 R HN 0.049 nan 8.270 nan 0.000 0.549 202 V N 0.963 120.745 119.914 -0.220 0.000 2.324 202 V HA -0.329 3.822 4.120 0.051 0.000 0.250 202 V C 2.152 178.057 176.094 -0.316 0.000 1.060 202 V CA 2.485 64.638 62.300 -0.245 0.000 1.042 202 V CB -0.245 31.411 31.823 -0.277 0.000 0.650 202 V HN 0.474 nan 8.190 nan 0.000 0.450 203 A N -0.458 122.019 122.820 -0.571 0.000 1.858 203 A HA -0.280 4.070 4.320 0.051 0.000 0.216 203 A C 2.269 179.807 177.584 -0.076 0.000 1.190 203 A CA 2.044 53.873 52.037 -0.347 0.000 0.617 203 A CB -0.824 17.939 19.000 -0.395 0.000 0.827 203 A HN 0.760 nan 8.150 nan 0.000 0.443 204 E N 0.080 120.229 120.200 -0.086 0.000 2.070 204 E HA -0.220 4.160 4.350 0.051 0.000 0.197 204 E C 1.954 178.557 176.600 0.003 0.000 1.004 204 E CA 1.578 57.961 56.400 -0.028 0.000 0.805 204 E CB -0.298 29.379 29.700 -0.039 0.000 0.744 204 E HN 0.627 nan 8.360 nan 0.000 0.451 205 L N 0.722 121.947 121.223 0.004 0.000 2.056 205 L HA -0.165 4.205 4.340 0.051 0.000 0.207 205 L C 2.810 179.769 176.870 0.148 0.000 1.078 205 L CA 0.675 55.553 54.840 0.063 0.000 0.749 205 L CB -0.465 41.626 42.059 0.054 0.000 0.901 205 L HN 0.285 nan 8.230 nan 0.000 0.433 206 L N -0.086 121.209 121.223 0.120 0.000 2.012 206 L HA -0.219 4.151 4.340 0.051 0.000 0.210 206 L C 2.183 179.165 176.870 0.187 0.000 1.073 206 L CA 1.574 56.515 54.840 0.168 0.000 0.748 206 L CB -0.110 42.055 42.059 0.177 0.000 0.891 206 L HN 0.316 nan 8.230 nan 0.000 0.431 207 L N -1.191 120.111 121.223 0.131 0.000 2.612 207 L HA 0.004 4.374 4.340 0.051 0.000 0.230 207 L C 1.900 178.804 176.870 0.057 0.000 1.140 207 L CA -0.146 54.758 54.840 0.107 0.000 0.896 207 L CB 0.022 42.146 42.059 0.108 0.000 1.065 207 L HN 0.104 nan 8.230 nan 0.000 0.447 208 S N -2.074 113.639 115.700 0.022 0.000 2.603 208 S HA 0.088 4.589 4.470 0.051 0.000 0.220 208 S C 0.590 175.002 174.600 -0.313 0.000 0.967 208 S CA 0.103 58.227 58.200 -0.126 0.000 0.920 208 S CB -0.234 62.861 63.200 -0.175 0.000 0.773 208 S HN 0.389 nan 8.310 nan 0.000 0.529 209 H N 1.031 120.121 119.070 0.035 0.000 2.595 209 H HA 0.342 4.917 4.556 0.033 0.000 0.346 209 H C -2.611 172.740 175.328 0.038 0.000 1.181 209 H CA -2.230 53.839 56.048 0.035 0.000 1.242 209 H CB 0.036 29.820 29.762 0.037 0.000 1.652 209 H HN -0.042 nan 8.280 nan 0.000 0.548 210 P HA -0.059 nan 4.420 nan 0.000 0.261 210 P C -0.112 177.246 177.300 0.098 0.000 1.173 210 P CA 0.547 63.708 63.100 0.101 0.000 0.760 210 P CB 0.443 32.200 31.700 0.094 0.000 0.783 211 T N -0.166 114.434 114.554 0.077 0.000 2.773 211 T HA 0.662 5.043 4.350 0.051 0.000 0.278 211 T C -0.689 174.046 174.700 0.060 0.000 1.011 211 T CA -0.887 61.255 62.100 0.070 0.000 1.014 211 T CB 1.539 70.450 68.868 0.071 0.000 1.293 211 T HN 0.529 nan 8.240 nan 0.000 0.554 212 Q N -0.333 119.500 119.800 0.056 0.000 2.433 212 Q HA 0.637 5.008 4.340 0.051 0.000 0.279 212 Q C -0.648 175.384 176.000 0.054 0.000 1.105 212 Q CA -1.055 54.780 55.803 0.053 0.000 0.815 212 Q CB 1.740 30.510 28.738 0.054 0.000 1.403 212 Q HN 0.847 nan 8.270 nan 0.000 0.435 213 T N -1.414 113.171 114.554 0.052 0.000 2.874 213 T HA 0.176 4.556 4.350 0.051 0.000 0.281 213 T C 1.222 175.957 174.700 0.058 0.000 0.994 213 T CA -0.050 62.082 62.100 0.053 0.000 1.015 213 T CB 1.194 70.091 68.868 0.048 0.000 1.028 213 T HN 0.803 nan 8.240 nan 0.000 0.523 214 S N 0.070 115.806 115.700 0.059 0.000 2.419 214 S HA -0.156 4.345 4.470 0.051 0.000 0.233 214 S C 1.738 176.379 174.600 0.070 0.000 1.016 214 S CA 1.153 59.395 58.200 0.070 0.000 0.974 214 S CB -0.692 62.546 63.200 0.063 0.000 0.786 214 S HN 0.840 nan 8.310 nan 0.000 0.492 215 E N 1.145 121.377 120.200 0.054 0.000 2.072 215 E HA -0.123 4.257 4.350 0.051 0.000 0.191 215 E C 2.461 179.090 176.600 0.049 0.000 0.985 215 E CA 1.226 57.653 56.400 0.045 0.000 0.801 215 E CB -0.156 29.564 29.700 0.033 0.000 0.750 215 E HN 0.680 nan 8.360 nan 0.000 0.452 216 Q N -0.252 119.578 119.800 0.049 0.000 2.061 216 Q HA -0.228 4.143 4.340 0.051 0.000 0.204 216 Q C 2.465 178.504 176.000 0.065 0.000 0.984 216 Q CA 1.558 57.390 55.803 0.048 0.000 0.846 216 Q CB -0.398 28.367 28.738 0.046 0.000 0.902 216 Q HN 0.399 nan 8.270 nan 0.000 0.421 217 C N 0.195 119.544 119.300 0.082 0.000 2.413 217 C HA -0.135 4.356 4.460 0.051 0.000 0.277 217 C C 2.762 177.854 174.990 0.170 0.000 1.228 217 C CA 1.384 60.473 59.018 0.117 0.000 1.731 217 C CB -1.362 26.455 27.740 0.128 0.000 2.042 217 C HN 0.735 nan 8.230 nan 0.000 0.468 218 G N -1.060 107.829 108.800 0.148 0.000 2.440 218 G HA2 -0.254 3.736 3.960 0.051 0.000 0.218 218 G HA3 -0.254 3.736 3.960 0.051 0.000 0.218 218 G C 1.583 176.546 174.900 0.104 0.000 1.154 218 G CA 1.030 46.214 45.100 0.140 0.000 0.767 218 G HN 0.759 nan 8.290 nan 0.000 0.552 219 Q N -0.002 119.837 119.800 0.065 0.000 2.050 219 Q HA -0.085 4.285 4.340 0.051 0.000 0.202 219 Q C 2.530 178.549 176.000 0.033 0.000 0.980 219 Q CA 1.301 57.124 55.803 0.033 0.000 0.840 219 Q CB -0.102 28.647 28.738 0.019 0.000 0.898 219 Q HN 0.350 nan 8.270 nan 0.000 0.424 220 N N -0.253 118.474 118.700 0.045 0.000 2.309 220 N HA -0.120 4.650 4.740 0.051 0.000 0.182 220 N C 1.362 176.878 175.510 0.010 0.000 1.018 220 N CA 0.669 53.716 53.050 -0.004 0.000 0.876 220 N CB -0.147 38.336 38.487 -0.005 0.000 0.972 220 N HN 0.164 nan 8.380 nan 0.000 0.434 221 F N 1.851 121.758 119.950 -0.072 0.000 2.146 221 F HA -0.061 4.496 4.527 0.050 0.000 0.298 221 F C 2.110 177.853 175.800 -0.096 0.000 1.096 221 F CA 0.667 58.628 58.000 -0.064 0.000 1.275 221 F CB -0.576 38.435 39.000 0.019 0.000 1.008 221 F HN -0.238 nan 8.300 nan 0.000 0.480 222 V N 0.797 120.807 119.914 0.160 0.000 2.515 222 V HA -0.242 3.908 4.120 0.051 0.000 0.250 222 V C 2.429 178.506 176.094 -0.029 0.000 1.058 222 V CA 1.601 63.923 62.300 0.037 0.000 1.064 222 V CB -0.649 31.156 31.823 -0.030 0.000 0.675 222 V HN 0.218 nan 8.190 nan 0.000 0.461 223 K N 0.690 121.042 120.400 -0.081 0.000 2.057 223 K HA -0.122 4.229 4.320 0.051 0.000 0.207 223 K C 2.346 178.753 176.600 -0.322 0.000 1.049 223 K CA 1.552 57.738 56.287 -0.168 0.000 0.931 223 K CB -0.521 31.872 32.500 -0.178 0.000 0.714 223 K HN 0.470 nan 8.250 nan 0.000 0.440 224 A N 1.802 124.327 122.820 -0.493 0.000 1.902 224 A HA -0.144 4.206 4.320 0.051 0.000 0.217 224 A C 2.201 179.486 177.584 -0.497 0.000 1.181 224 A CA 1.271 52.751 52.037 -0.927 0.000 0.623 224 A CB -0.610 17.649 19.000 -1.235 0.000 0.818 224 A HN 0.189 nan 8.150 nan 0.000 0.443 225 I N -0.604 119.877 120.570 -0.148 0.000 2.286 225 I HA -0.245 3.955 4.170 0.051 0.000 0.248 225 I C 2.409 178.510 176.117 -0.027 0.000 1.115 225 I CA 1.551 62.875 61.300 0.041 0.000 1.392 225 I CB -0.410 37.695 38.000 0.174 0.000 1.065 225 I HN 0.428 nan 8.210 nan 0.000 0.418 226 E N 0.852 121.009 120.200 -0.071 0.000 2.208 226 E HA -0.129 4.252 4.350 0.051 0.000 0.193 226 E C 2.316 178.875 176.600 -0.068 0.000 0.988 226 E CA 0.970 57.337 56.400 -0.056 0.000 0.828 226 E CB -0.092 29.573 29.700 -0.058 0.000 0.763 226 E HN 0.488 nan 8.360 nan 0.000 0.478 227 A N 1.591 124.334 122.820 -0.129 0.000 1.972 227 A HA -0.211 4.139 4.320 0.051 0.000 0.219 227 A C 1.091 178.665 177.584 -0.017 0.000 1.169 227 A CA 0.822 52.824 52.037 -0.058 0.000 0.635 227 A CB -0.517 18.453 19.000 -0.050 0.000 0.810 227 A HN 0.463 nan 8.150 nan 0.000 0.446 228 N N -0.640 118.006 118.700 -0.091 0.000 2.705 228 N HA -0.145 4.626 4.740 0.051 0.000 0.255 228 N C -1.099 174.413 175.510 0.004 0.000 1.008 228 N CA 0.480 53.507 53.050 -0.039 0.000 0.742 228 N CB -0.655 37.855 38.487 0.039 0.000 0.906 228 N HN 0.552 nan 8.380 nan 0.000 0.541 229 K N 1.681 122.068 120.400 -0.022 0.000 2.292 229 K HA 0.118 4.469 4.320 0.051 0.000 0.270 229 K C -0.132 176.499 176.600 0.052 0.000 1.062 229 K CA -0.679 55.618 56.287 0.018 0.000 0.916 229 K CB 0.882 33.381 32.500 -0.002 0.000 1.166 229 K HN 0.255 nan 8.250 nan 0.000 0.458 230 N N 1.271 120.020 118.700 0.083 0.000 2.447 230 N HA -0.014 4.756 4.740 0.051 0.000 0.263 230 N C 0.993 176.518 175.510 0.026 0.000 1.226 230 N CA 1.678 54.791 53.050 0.105 0.000 0.906 230 N CB 0.401 38.917 38.487 0.048 0.000 1.060 230 N HN 0.779 nan 8.380 nan 0.000 0.468 231 G N 1.422 110.241 108.800 0.031 0.000 2.179 231 G HA2 -0.203 3.787 3.960 0.051 0.000 0.260 231 G HA3 -0.203 3.787 3.960 0.051 0.000 0.260 231 G C 0.282 175.105 174.900 -0.128 0.000 0.977 231 G CA 0.297 45.363 45.100 -0.057 0.000 0.641 231 G HN 0.995 nan 8.290 nan 0.000 0.533 232 A N -0.170 122.548 122.820 -0.170 0.000 2.445 232 A HA 0.657 5.008 4.320 0.051 0.000 0.242 232 A C 0.450 177.802 177.584 -0.387 0.000 1.075 232 A CA 0.316 52.053 52.037 -0.500 0.000 0.777 232 A CB 0.266 18.613 19.000 -1.089 0.000 1.013 232 A HN 0.857 nan 8.150 nan 0.000 0.493 233 I N 1.485 121.802 120.570 -0.422 0.000 2.388 233 I HA 0.172 4.372 4.170 0.051 0.000 0.281 233 I C -1.105 174.933 176.117 -0.131 0.000 1.046 233 I CA 0.062 61.252 61.300 -0.184 0.000 1.187 233 I CB 0.626 38.550 38.000 -0.127 0.000 1.351 233 I HN 0.687 nan 8.210 nan 0.000 0.472 234 W N 6.049 127.410 121.300 0.101 0.000 2.338 234 W HA 0.392 5.079 4.660 0.044 0.000 0.307 234 W C 0.430 177.025 176.519 0.127 0.000 1.167 234 W CA -0.709 56.677 57.345 0.068 0.000 1.208 234 W CB 1.127 30.588 29.460 0.001 0.000 1.228 234 W HN 0.291 nan 8.180 nan 0.000 0.499 235 K N 3.556 124.197 120.400 0.402 0.000 2.240 235 K HA 0.418 4.768 4.320 0.051 0.000 0.271 235 K C -1.072 175.658 176.600 0.217 0.000 1.018 235 K CA -0.665 55.815 56.287 0.320 0.000 0.874 235 K CB 0.559 33.261 32.500 0.337 0.000 1.098 235 K HN 0.415 nan 8.250 nan 0.000 0.458 236 L N 4.551 125.857 121.223 0.137 0.000 2.426 236 L HA 0.302 4.672 4.340 0.051 0.000 0.255 236 L C -1.004 175.910 176.870 0.074 0.000 1.080 236 L CA -0.247 54.643 54.840 0.083 0.000 0.960 236 L CB 0.859 42.941 42.059 0.038 0.000 1.326 236 L HN 0.596 nan 8.230 nan 0.000 0.441 237 D N 1.826 122.277 120.400 0.085 0.000 2.649 237 D HA 0.530 5.200 4.640 0.051 0.000 0.249 237 D C 0.405 176.746 176.300 0.068 0.000 1.112 237 D CA -0.419 53.626 54.000 0.075 0.000 0.850 237 D CB 1.525 42.378 40.800 0.089 0.000 1.399 237 D HN 0.270 nan 8.370 nan 0.000 0.503 238 L N 3.391 124.651 121.223 0.061 0.000 3.678 238 L HA -0.264 4.107 4.340 0.051 0.000 0.425 238 L C 1.185 178.086 176.870 0.051 0.000 1.240 238 L CA 0.488 55.362 54.840 0.057 0.000 0.876 238 L CB -1.741 40.353 42.059 0.058 0.000 1.766 238 L HN 0.883 nan 8.230 nan 0.000 0.917 239 G N -1.365 107.465 108.800 0.050 0.000 2.162 239 G HA2 -0.312 3.678 3.960 0.051 0.000 0.260 239 G HA3 -0.312 3.678 3.960 0.051 0.000 0.260 239 G C 0.318 175.243 174.900 0.041 0.000 0.976 239 G CA 0.923 46.049 45.100 0.043 0.000 0.655 239 G HN 0.855 nan 8.290 nan 0.000 0.533 240 T N -2.329 112.254 114.554 0.049 0.000 2.937 240 T HA 0.782 5.162 4.350 0.051 0.000 0.283 240 T C -0.439 174.295 174.700 0.056 0.000 1.012 240 T CA -0.561 61.569 62.100 0.049 0.000 0.997 240 T CB 2.545 71.448 68.868 0.058 0.000 1.136 240 T HN 1.182 nan 8.240 nan 0.000 0.551 241 L N 0.728 121.984 121.223 0.056 0.000 2.372 241 L HA 0.690 5.060 4.340 0.051 0.000 0.274 241 L C -0.654 176.318 176.870 0.171 0.000 0.988 241 L CA -0.416 54.465 54.840 0.068 0.000 0.833 241 L CB 1.274 43.297 42.059 -0.061 0.000 1.236 241 L HN 0.996 nan 8.230 nan 0.000 0.410 242 E N 3.947 124.312 120.200 0.275 0.000 2.314 242 E HA 0.778 5.158 4.350 0.051 0.000 0.272 242 E C -1.594 175.199 176.600 0.322 0.000 0.884 242 E CA -0.982 55.581 56.400 0.271 0.000 0.753 242 E CB 2.071 31.868 29.700 0.162 0.000 1.213 242 E HN 0.819 nan 8.360 nan 0.000 0.432 243 A N 4.779 127.694 122.820 0.157 0.000 2.289 243 A HA 0.508 4.858 4.320 0.051 0.000 0.298 243 A C 0.110 177.634 177.584 -0.101 0.000 1.208 243 A CA -0.645 51.300 52.037 -0.153 0.000 0.845 243 A CB -0.095 18.625 19.000 -0.466 0.000 1.125 243 A HN 0.602 nan 8.150 nan 0.000 0.517 244 I N -0.512 119.988 120.570 -0.116 0.000 2.664 244 I HA 0.612 4.813 4.170 0.051 0.000 0.308 244 I C 0.045 176.086 176.117 -0.126 0.000 0.984 244 I CA -0.680 60.546 61.300 -0.122 0.000 1.213 244 I CB 1.427 39.309 38.000 -0.196 0.000 1.379 244 I HN 0.675 nan 8.210 nan 0.000 0.501 245 E N 5.064 125.201 120.200 -0.105 0.000 2.146 245 E HA 0.121 4.502 4.350 0.051 0.000 0.282 245 E C -1.356 175.222 176.600 -0.038 0.000 0.989 245 E CA -0.823 55.535 56.400 -0.071 0.000 0.799 245 E CB 0.940 30.588 29.700 -0.086 0.000 1.088 245 E HN 0.651 nan 8.360 nan 0.000 0.397 246 W N 4.665 125.845 121.300 -0.200 0.000 2.253 246 W HA 0.085 4.771 4.660 0.043 0.000 0.322 246 W C -0.606 175.809 176.519 -0.173 0.000 1.342 246 W CA -0.347 56.887 57.345 -0.185 0.000 1.218 246 W CB 1.204 30.577 29.460 -0.145 0.000 1.205 246 W HN 0.448 nan 8.180 nan 0.000 0.551 247 T N 6.934 121.103 114.554 -0.642 0.000 2.834 247 T HA 0.020 4.400 4.350 0.051 0.000 0.298 247 T C 0.469 174.888 174.700 -0.469 0.000 0.966 247 T CA -0.120 61.639 62.100 -0.569 0.000 1.141 247 T CB 0.588 68.982 68.868 -0.790 0.000 0.905 247 T HN 0.081 nan 8.240 nan 0.000 0.535 248 K N 3.481 123.707 120.400 -0.290 0.000 2.167 248 K HA 0.043 4.393 4.320 0.051 0.000 0.275 248 K C 0.761 177.254 176.600 -0.179 0.000 1.103 248 K CA -0.144 56.048 56.287 -0.158 0.000 0.963 248 K CB 0.149 32.586 32.500 -0.106 0.000 1.243 248 K HN 0.645 nan 8.250 nan 0.000 0.407 249 H N 0.138 119.219 119.070 0.019 0.000 2.482 249 H HA -0.031 4.555 4.556 0.049 0.000 0.286 249 H C 0.029 175.457 175.328 0.167 0.000 1.017 249 H CA 0.690 56.773 56.048 0.058 0.000 1.322 249 H CB 0.387 30.179 29.762 0.051 0.000 1.426 249 H HN 0.555 nan 8.280 nan 0.000 0.546 250 W N 0.834 122.179 121.300 0.075 0.000 3.363 250 W HA 0.322 5.012 4.660 0.049 0.000 0.306 250 W C -2.100 174.394 176.519 -0.042 0.000 1.253 250 W CA -0.763 56.592 57.345 0.018 0.000 1.195 250 W CB 1.470 30.951 29.460 0.035 0.000 1.366 250 W HN -0.270 nan 8.180 nan 0.000 0.551 251 D N 1.577 121.220 120.400 -1.261 0.000 2.787 251 D HA 0.240 4.911 4.640 0.051 0.000 0.246 251 D C 0.727 175.827 176.300 -1.999 0.000 1.150 251 D CA 0.056 53.274 54.000 -1.303 0.000 0.864 251 D CB 2.437 42.724 40.800 -0.855 0.000 1.481 251 D HN 0.318 nan 8.370 nan 0.000 0.509 252 S N 2.644 117.455 115.700 -1.481 0.000 2.489 252 S HA -0.073 4.428 4.470 0.051 0.000 0.228 252 S C 0.799 175.154 174.600 -0.410 0.000 0.995 252 S CA 0.745 58.375 58.200 -0.950 0.000 0.934 252 S CB -0.323 62.701 63.200 -0.294 0.000 0.771 252 S HN 0.681 nan 8.310 nan 0.000 0.522 253 H N 0.209 119.089 119.070 -0.316 0.000 3.642 253 H HA -0.139 4.448 4.556 0.052 0.000 0.185 253 H C 0.299 175.563 175.328 -0.107 0.000 0.992 253 H CA 1.418 57.359 56.048 -0.179 0.000 1.216 253 H CB -2.482 27.201 29.762 -0.133 0.000 1.055 253 H HN 0.777 nan 8.280 nan 0.000 0.351 254 I N 0.000 120.557 120.570 -0.021 0.000 2.984 254 I HA 0.000 4.200 4.170 0.051 0.000 0.288 254 I CA 0.000 61.300 61.300 0.001 0.000 1.566 254 I CB 0.000 38.016 38.000 0.026 0.000 1.214 254 I HN 0.000 nan 8.210 nan 0.000 0.494