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 3lzg_1_A DATA FIRST_RESID 11 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDKHNGK LcKLGVAPLH DATA SEQUENCE LGKcNIAGWI LGNPEcESLS TASWSYIVEP SSDNGTcYPG DFIDYEELRE DATA SEQUENCE QLSSVERFEI FPKTSSWPNH DSKGVTAAcP HAGAKSFYKN LIWLVKKGNS DATA SEQUENCE YPKLSKSYIN DKGKEVLVLW GIHHPSTSAD QQSLYQNADT YVFVGSSRYS DATA SEQUENCE KKFKPEIAIR PKVRDQEGRM NYYWTLVEPG DKITFEATGN LVVPRYAFAM DATA SEQUENCE ERNAGGIIIS DTPVHDcNTT cQTPKGAINT SLPFQNIHPI TIGKcPKYVK DATA SEQUENCE STKLRLATGL RNIPS 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.299 176.300 -0.001 0.000 2.045 11 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 11 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 12 T N -1.291 113.262 114.554 -0.002 0.000 2.887 12 T HA 0.752 5.102 4.350 0.000 0.000 0.288 12 T C -0.819 173.880 174.700 -0.001 0.000 1.021 12 T CA -0.886 61.213 62.100 -0.002 0.000 1.000 12 T CB 1.996 70.862 68.868 -0.004 0.000 1.034 12 T HN 0.198 nan 8.240 nan 0.000 0.467 13 L N 2.138 123.361 121.223 0.000 0.000 2.372 13 L HA 0.684 5.024 4.340 0.000 0.000 0.274 13 L C -1.212 175.659 176.870 0.002 0.000 0.988 13 L CA -0.427 54.414 54.840 0.002 0.000 0.833 13 L CB 0.929 42.990 42.059 0.004 0.000 1.236 13 L HN 1.020 nan 8.230 nan 0.000 0.410 14 C N 5.639 124.938 119.300 -0.001 0.000 2.322 14 C HA 0.608 5.068 4.460 0.000 0.000 0.324 14 C C 0.222 175.213 174.990 0.001 0.000 1.284 14 C CA -0.917 58.099 59.018 -0.004 0.000 1.606 14 C CB 0.480 28.211 27.740 -0.015 0.000 2.251 14 C HN 0.671 nan 8.230 nan 0.000 0.502 15 I N 3.110 123.687 120.570 0.011 0.000 2.396 15 I HA 0.648 4.818 4.170 0.000 0.000 0.292 15 I C 0.899 177.031 176.117 0.024 0.000 0.999 15 I CA 1.126 62.442 61.300 0.028 0.000 1.310 15 I CB 0.978 39.003 38.000 0.042 0.000 1.404 15 I HN 0.867 nan 8.210 nan 0.000 0.496 16 G N 4.457 113.275 108.800 0.030 0.000 2.870 16 G HA2 0.696 4.657 3.960 0.000 0.000 0.299 16 G HA3 0.696 4.657 3.960 0.000 0.000 0.299 16 G C -1.879 173.081 174.900 0.101 0.000 1.324 16 G CA -0.514 44.572 45.100 -0.024 0.000 0.808 16 G HN 0.483 nan 8.290 nan 0.000 0.535 17 Y N -2.083 118.244 120.300 0.044 0.000 2.562 17 Y HA 0.725 5.275 4.550 0.000 0.000 0.345 17 Y C -0.315 175.643 175.900 0.096 0.000 1.045 17 Y CA -1.521 56.623 58.100 0.074 0.000 1.028 17 Y CB 0.902 39.401 38.460 0.066 0.000 1.297 17 Y HN 0.835 nan 8.280 nan 0.000 0.463 18 H N 1.720 120.914 119.070 0.206 0.000 2.928 18 H HA 0.579 5.135 4.556 0.000 0.000 0.338 18 H C -0.781 174.634 175.328 0.145 0.000 1.047 18 H CA 0.627 56.756 56.048 0.135 0.000 1.435 18 H CB 0.589 30.442 29.762 0.151 0.000 1.428 18 H HN 1.013 nan 8.280 nan 0.000 0.590 19 A N 4.592 127.169 122.820 -0.405 0.000 2.430 19 A HA 0.582 4.902 4.320 0.000 0.000 0.300 19 A C -0.922 176.320 177.584 -0.570 0.000 1.124 19 A CA -0.431 51.409 52.037 -0.327 0.000 0.766 19 A CB 1.455 20.364 19.000 -0.152 0.000 1.328 19 A HN 1.013 nan 8.150 nan 0.000 0.424 20 N N -0.537 117.979 118.700 -0.307 0.000 3.364 20 N HA 0.182 4.923 4.740 0.000 0.000 0.294 20 N C -0.312 175.137 175.510 -0.103 0.000 1.562 20 N CA -0.692 52.235 53.050 -0.204 0.000 0.862 20 N CB 0.115 38.529 38.487 -0.122 0.000 1.691 20 N HN 0.299 nan 8.380 nan 0.000 0.572 21 N N -0.726 117.937 118.700 -0.061 0.000 2.573 21 N HA -0.024 4.716 4.740 0.000 0.000 0.187 21 N C -0.281 175.206 175.510 -0.039 0.000 1.107 21 N CA 0.391 53.418 53.050 -0.039 0.000 0.918 21 N CB -0.116 38.360 38.487 -0.018 0.000 0.966 21 N HN 0.546 nan 8.380 nan 0.000 0.448 22 S N -1.198 114.468 115.700 -0.056 0.000 2.546 22 S HA -0.008 4.462 4.470 0.000 0.000 0.290 22 S C 1.144 175.720 174.600 -0.040 0.000 1.290 22 S CA 0.315 58.481 58.200 -0.056 0.000 1.069 22 S CB 0.546 63.686 63.200 -0.099 0.000 0.846 22 S HN 0.259 nan 8.310 nan 0.000 0.495 23 T N 2.539 117.076 114.554 -0.028 0.000 2.975 23 T HA 0.134 4.484 4.350 0.000 0.000 0.257 23 T C -0.298 174.392 174.700 -0.015 0.000 1.003 23 T CA -0.013 62.075 62.100 -0.020 0.000 0.932 23 T CB -0.249 68.610 68.868 -0.015 0.000 1.087 23 T HN 0.891 nan 8.240 nan 0.000 0.512 24 D N 2.392 122.783 120.400 -0.015 0.000 2.423 24 D HA 0.238 4.878 4.640 0.000 0.000 0.238 24 D C 0.180 176.475 176.300 -0.008 0.000 1.142 24 D CA 0.063 54.058 54.000 -0.008 0.000 0.884 24 D CB 0.476 41.274 40.800 -0.002 0.000 1.199 24 D HN 0.285 nan 8.370 nan 0.000 0.438 25 T N -1.859 112.692 114.554 -0.004 0.000 2.893 25 T HA 0.612 4.962 4.350 0.000 0.000 0.291 25 T C -0.025 174.674 174.700 -0.001 0.000 1.028 25 T CA -0.913 61.185 62.100 -0.004 0.000 0.995 25 T CB 1.350 70.214 68.868 -0.006 0.000 1.051 25 T HN 0.747 nan 8.240 nan 0.000 0.470 26 V N -1.230 118.684 119.914 -0.001 0.000 2.960 26 V HA 0.840 4.960 4.120 0.000 0.000 0.315 26 V C -1.459 174.632 176.094 -0.005 0.000 1.087 26 V CA -1.009 61.291 62.300 -0.000 0.000 0.982 26 V CB 1.924 33.750 31.823 0.005 0.000 1.039 26 V HN 0.877 nan 8.190 nan 0.000 0.437 27 D N 1.936 122.331 120.400 -0.009 0.000 2.217 27 D HA 0.683 5.323 4.640 0.000 0.000 0.243 27 D C 0.230 176.523 176.300 -0.012 0.000 1.054 27 D CA 0.147 54.140 54.000 -0.012 0.000 0.838 27 D CB 1.952 42.741 40.800 -0.018 0.000 1.162 27 D HN 1.105 nan 8.370 nan 0.000 0.472 28 T N -1.990 112.557 114.554 -0.011 0.000 2.949 28 T HA 0.270 4.620 4.350 0.000 0.000 0.287 28 T C 1.040 175.732 174.700 -0.013 0.000 1.034 28 T CA -0.759 61.335 62.100 -0.011 0.000 1.018 28 T CB 1.243 70.105 68.868 -0.010 0.000 1.135 28 T HN 0.044 nan 8.240 nan 0.000 0.532 29 V N 0.703 120.609 119.914 -0.012 0.000 2.594 29 V HA -0.019 4.102 4.120 0.000 0.000 0.253 29 V C 1.894 177.981 176.094 -0.012 0.000 1.069 29 V CA 1.691 63.983 62.300 -0.013 0.000 1.082 29 V CB -0.961 30.855 31.823 -0.012 0.000 0.680 29 V HN 0.780 nan 8.190 nan 0.000 0.469 30 L N -1.144 120.073 121.223 -0.011 0.000 2.408 30 L HA 0.332 4.672 4.340 0.000 0.000 0.215 30 L C 0.985 177.850 176.870 -0.009 0.000 1.081 30 L CA 0.362 55.196 54.840 -0.010 0.000 0.840 30 L CB 0.183 42.236 42.059 -0.009 0.000 1.002 30 L HN 0.312 nan 8.230 nan 0.000 0.468 31 E N -0.353 119.841 120.200 -0.010 0.000 2.331 31 E HA 0.234 4.585 4.350 0.000 0.000 0.275 31 E C -0.211 176.383 176.600 -0.010 0.000 0.895 31 E CA -0.447 55.948 56.400 -0.009 0.000 0.753 31 E CB 2.196 31.892 29.700 -0.008 0.000 1.216 31 E HN -0.062 nan 8.360 nan 0.000 0.434 32 K N 1.493 121.887 120.400 -0.010 0.000 2.017 32 K HA 0.142 4.462 4.320 0.000 0.000 0.207 32 K C 0.301 176.895 176.600 -0.010 0.000 1.035 32 K CA 0.328 56.608 56.287 -0.011 0.000 0.947 32 K CB 0.053 32.545 32.500 -0.012 0.000 0.749 32 K HN 0.372 nan 8.250 nan 0.000 0.443 33 N N 2.109 120.804 118.700 -0.008 0.000 2.767 33 N HA 0.124 4.864 4.740 0.000 0.000 0.238 33 N C -1.282 174.224 175.510 -0.006 0.000 1.083 33 N CA 0.059 53.105 53.050 -0.007 0.000 0.964 33 N CB 1.194 39.677 38.487 -0.008 0.000 1.252 33 N HN -0.095 nan 8.380 nan 0.000 0.512 34 V N 1.956 121.867 119.914 -0.005 0.000 2.394 34 V HA 0.238 4.358 4.120 0.000 0.000 0.282 34 V C 0.721 176.813 176.094 -0.003 0.000 1.031 34 V CA -0.538 61.760 62.300 -0.004 0.000 0.881 34 V CB 1.494 33.314 31.823 -0.004 0.000 0.982 34 V HN 0.362 nan 8.190 nan 0.000 0.451 35 T N 5.178 119.731 114.554 -0.002 0.000 2.780 35 T HA 0.500 4.850 4.350 0.000 0.000 0.294 35 T C -0.028 174.671 174.700 -0.002 0.000 0.949 35 T CA -0.266 61.831 62.100 -0.005 0.000 1.074 35 T CB 1.199 70.062 68.868 -0.008 0.000 0.910 35 T HN 0.683 nan 8.240 nan 0.000 0.501 36 V N 1.282 121.192 119.914 -0.007 0.000 2.667 36 V HA 0.581 4.701 4.120 0.000 0.000 0.308 36 V C 1.293 177.364 176.094 -0.039 0.000 1.048 36 V CA -0.706 61.593 62.300 -0.002 0.000 0.928 36 V CB 1.160 32.991 31.823 0.013 0.000 1.004 36 V HN 0.911 nan 8.190 nan 0.000 0.444 37 T N -0.065 114.461 114.554 -0.047 0.000 2.857 37 T HA 0.075 4.425 4.350 0.000 0.000 0.266 37 T C 0.496 174.828 174.700 -0.613 0.000 1.048 37 T CA 1.365 63.325 62.100 -0.232 0.000 1.139 37 T CB -0.519 68.332 68.868 -0.030 0.000 0.874 37 T HN 0.911 nan 8.240 nan 0.000 0.455 38 H N 0.174 119.281 119.070 0.061 0.000 2.996 38 H HA 0.690 5.246 4.556 0.000 0.000 0.368 38 H C -0.855 174.487 175.328 0.023 0.000 1.185 38 H CA -0.603 55.466 56.048 0.035 0.000 1.160 38 H CB 2.122 31.894 29.762 0.016 0.000 1.820 38 H HN 0.385 nan 8.280 nan 0.000 0.547 39 S N 0.366 116.141 115.700 0.125 0.000 2.567 39 S HA 0.612 5.083 4.470 0.000 0.000 0.270 39 S C -1.183 173.453 174.600 0.060 0.000 1.152 39 S CA -0.732 57.512 58.200 0.073 0.000 0.835 39 S CB 1.229 64.455 63.200 0.045 0.000 1.115 39 S HN 0.960 nan 8.310 nan 0.000 0.459 40 V N -0.061 119.881 119.914 0.046 0.000 2.588 40 V HA 0.786 4.906 4.120 0.000 0.000 0.304 40 V C -0.697 175.421 176.094 0.040 0.000 1.042 40 V CA -0.700 61.623 62.300 0.039 0.000 0.877 40 V CB 1.294 33.137 31.823 0.032 0.000 0.996 40 V HN 0.998 nan 8.190 nan 0.000 0.425 41 N N 3.637 122.359 118.700 0.038 0.000 2.472 41 N HA 0.463 5.203 4.740 0.000 0.000 0.277 41 N C 0.293 175.838 175.510 0.058 0.000 1.081 41 N CA -0.351 52.725 53.050 0.043 0.000 0.973 41 N CB 1.336 39.844 38.487 0.035 0.000 1.105 41 N HN 0.848 nan 8.380 nan 0.000 0.470 42 L N 2.119 123.396 121.223 0.089 0.000 2.640 42 L HA 0.310 4.650 4.340 0.000 0.000 0.230 42 L C -0.104 176.884 176.870 0.197 0.000 1.123 42 L CA -0.130 54.794 54.840 0.140 0.000 0.900 42 L CB 0.143 42.340 42.059 0.230 0.000 1.146 42 L HN 0.449 nan 8.230 nan 0.000 0.484 43 L N 0.776 122.084 121.223 0.141 0.000 2.276 43 L HA 0.348 4.688 4.340 0.000 0.000 0.286 43 L C 0.018 176.939 176.870 0.085 0.000 1.024 43 L CA -0.333 54.585 54.840 0.131 0.000 0.826 43 L CB 1.036 43.138 42.059 0.072 0.000 1.211 43 L HN -0.135 nan 8.230 nan 0.000 0.422 44 E N 2.560 122.815 120.200 0.091 0.000 2.104 44 E HA 0.098 4.448 4.350 0.000 0.000 0.278 44 E C 0.113 176.760 176.600 0.078 0.000 1.127 44 E CA 0.114 56.557 56.400 0.071 0.000 0.897 44 E CB 0.463 30.203 29.700 0.068 0.000 1.043 44 E HN 0.623 nan 8.360 nan 0.000 0.410 45 D N 2.831 123.265 120.400 0.057 0.000 2.367 45 D HA 0.027 4.667 4.640 0.000 0.000 0.207 45 D C -0.242 176.084 176.300 0.044 0.000 1.034 45 D CA -0.013 54.019 54.000 0.052 0.000 0.861 45 D CB 0.230 41.047 40.800 0.028 0.000 0.943 45 D HN 0.062 nan 8.370 nan 0.000 0.515 46 K N 0.309 120.728 120.400 0.031 0.000 2.207 46 K HA 0.445 4.766 4.320 0.000 0.000 0.255 46 K C -0.729 175.898 176.600 0.045 0.000 0.941 46 K CA -0.678 55.598 56.287 -0.018 0.000 0.825 46 K CB 1.402 33.877 32.500 -0.041 0.000 1.119 46 K HN 0.225 nan 8.250 nan 0.000 0.430 47 H N -0.603 118.487 119.070 0.033 0.000 2.690 47 H HA 0.331 4.887 4.556 -0.000 0.000 0.368 47 H C 0.139 175.480 175.328 0.021 0.000 1.150 47 H CA -1.090 54.977 56.048 0.030 0.000 1.174 47 H CB 1.091 30.876 29.762 0.038 0.000 1.684 47 H HN 0.546 nan 8.280 nan 0.000 0.538 48 N N 2.057 120.871 118.700 0.189 0.000 2.521 48 N HA 0.005 4.745 4.740 0.000 0.000 0.188 48 N C 1.085 176.686 175.510 0.152 0.000 1.146 48 N CA 0.591 53.709 53.050 0.113 0.000 0.893 48 N CB -0.475 38.061 38.487 0.082 0.000 0.975 48 N HN 1.177 nan 8.380 nan 0.000 0.451 49 G N -0.066 108.953 108.800 0.364 0.000 2.225 49 G HA2 -0.272 3.688 3.960 0.000 0.000 0.267 49 G HA3 -0.272 3.688 3.960 0.000 0.000 0.267 49 G C -0.394 174.569 174.900 0.104 0.000 1.024 49 G CA 0.523 45.777 45.100 0.258 0.000 0.784 49 G HN 0.462 nan 8.290 nan 0.000 0.507 50 K N -0.636 119.820 120.400 0.093 0.000 2.502 50 K HA 0.519 4.839 4.320 0.000 0.000 0.257 50 K C -0.116 176.538 176.600 0.091 0.000 0.938 50 K CA -0.866 55.468 56.287 0.080 0.000 0.819 50 K CB 1.856 34.411 32.500 0.093 0.000 1.333 50 K HN 0.118 nan 8.250 nan 0.000 0.434 51 L N 2.568 123.856 121.223 0.108 0.000 2.268 51 L HA 0.338 4.678 4.340 0.000 0.000 0.289 51 L C -0.066 176.915 176.870 0.185 0.000 1.064 51 L CA -0.723 54.213 54.840 0.159 0.000 0.824 51 L CB 0.460 42.635 42.059 0.193 0.000 1.202 51 L HN 0.450 nan 8.230 nan 0.000 0.433 52 c N 1.785 120.500 118.600 0.191 0.000 2.328 52 c HA 0.343 4.913 4.570 0.000 0.000 0.378 52 c C 0.650 174.856 174.090 0.193 0.000 1.249 52 c CA -1.220 55.200 56.329 0.152 0.000 2.204 52 c CB 1.155 43.732 42.510 0.112 0.000 2.218 52 c HN 0.658 nan 8.230 nan 0.000 0.564 53 K N 0.812 121.275 120.400 0.105 0.000 2.412 53 K HA 0.182 4.502 4.320 0.000 0.000 0.281 53 K C -0.308 176.376 176.600 0.140 0.000 1.027 53 K CA -0.075 56.270 56.287 0.096 0.000 0.989 53 K CB 0.181 32.701 32.500 0.033 0.000 0.935 53 K HN 0.395 nan 8.250 nan 0.000 0.475 54 L N 3.680 125.021 121.223 0.197 0.000 3.035 54 L HA 0.174 4.514 4.340 0.000 0.000 0.232 54 L C 1.271 178.193 176.870 0.087 0.000 1.341 54 L CA 0.446 55.375 54.840 0.147 0.000 1.177 54 L CB -0.403 41.776 42.059 0.201 0.000 1.555 54 L HN 0.946 nan 8.230 nan 0.000 0.473 55 G N 0.163 108.980 108.800 0.027 0.000 4.819 55 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 55 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 55 G C 0.526 175.437 174.900 0.019 0.000 1.067 55 G CA 0.943 46.054 45.100 0.017 0.000 0.575 55 G HN 0.305 nan 8.290 nan 0.000 0.824 56 V N 0.338 120.272 119.914 0.034 0.000 2.384 56 V HA 0.676 4.796 4.120 0.000 0.000 0.287 56 V C 0.609 176.723 176.094 0.033 0.000 1.020 56 V CA -0.912 61.408 62.300 0.033 0.000 0.850 56 V CB 1.197 33.040 31.823 0.033 0.000 0.987 56 V HN 0.441 nan 8.190 nan 0.000 0.436 57 A N 8.349 131.170 122.820 0.002 0.000 2.445 57 A HA 0.645 4.965 4.320 0.000 0.000 0.242 57 A C -2.121 175.377 177.584 -0.144 0.000 1.075 57 A CA -1.039 50.967 52.037 -0.052 0.000 0.777 57 A CB -0.068 18.899 19.000 -0.055 0.000 1.013 57 A HN 0.635 nan 8.150 nan 0.000 0.493 58 P HA 0.178 nan 4.420 nan 0.000 0.272 58 P C -0.589 176.448 177.300 -0.438 0.000 1.230 58 P CA -0.336 62.343 63.100 -0.703 0.000 0.788 58 P CB 0.541 31.502 31.700 -1.232 0.000 0.949 59 L N 2.894 123.779 121.223 -0.564 0.000 2.334 59 L HA 0.221 4.561 4.340 0.000 0.000 0.286 59 L C 0.143 176.633 176.870 -0.634 0.000 1.108 59 L CA -0.241 54.161 54.840 -0.730 0.000 0.875 59 L CB -1.035 40.124 42.059 -1.500 0.000 1.246 59 L HN 0.374 nan 8.230 nan 0.000 0.439 60 H N 6.343 125.121 119.070 -0.485 0.000 2.864 60 H HA 0.234 4.789 4.556 -0.002 0.000 0.281 60 H C -0.912 174.178 175.328 -0.397 0.000 1.093 60 H CA -0.239 55.580 56.048 -0.381 0.000 1.453 60 H CB 0.617 30.227 29.762 -0.253 0.000 1.462 60 H HN 0.592 nan 8.280 nan 0.000 0.480 61 L N 5.518 126.373 121.223 -0.613 0.000 2.276 61 L HA 0.206 4.547 4.340 0.000 0.000 0.286 61 L C 1.537 178.242 176.870 -0.275 0.000 1.061 61 L CA -0.335 54.242 54.840 -0.439 0.000 0.807 61 L CB 1.422 43.191 42.059 -0.485 0.000 1.177 61 L HN 0.705 nan 8.230 nan 0.000 0.429 62 G N 3.123 111.901 108.800 -0.037 0.000 2.751 62 G HA2 -0.107 3.854 3.960 0.000 0.000 0.187 62 G HA3 -0.107 3.854 3.960 0.000 0.000 0.187 62 G C 0.970 175.868 174.900 -0.004 0.000 1.733 62 G CA 0.118 45.264 45.100 0.078 0.000 0.898 62 G HN 0.814 nan 8.290 nan 0.000 0.408 63 K N -0.632 119.766 120.400 -0.003 0.000 2.525 63 K HA 0.176 4.497 4.320 0.000 0.000 0.192 63 K C 0.040 176.624 176.600 -0.027 0.000 1.029 63 K CA 0.007 56.287 56.287 -0.011 0.000 1.029 63 K CB -0.454 32.047 32.500 0.001 0.000 0.814 63 K HN 0.197 nan 8.250 nan 0.000 0.503 64 c N 2.128 120.703 118.600 -0.042 0.000 2.399 64 c HA 0.386 4.956 4.570 0.000 0.000 0.348 64 c C 0.013 174.064 174.090 -0.064 0.000 1.183 64 c CA -1.164 55.144 56.329 -0.034 0.000 2.023 64 c CB 0.932 43.443 42.510 0.002 0.000 2.361 64 c HN 0.661 nan 8.230 nan 0.000 0.521 65 N N 0.011 118.690 118.700 -0.035 0.000 2.563 65 N HA 0.445 5.185 4.740 0.000 0.000 0.288 65 N C 0.484 176.002 175.510 0.013 0.000 1.246 65 N CA -0.886 52.141 53.050 -0.038 0.000 0.946 65 N CB 0.178 38.659 38.487 -0.010 0.000 1.213 65 N HN 0.566 nan 8.380 nan 0.000 0.578 66 I N -0.469 120.113 120.570 0.020 0.000 2.194 66 I HA -0.316 3.854 4.170 0.000 0.000 0.246 66 I C 2.263 178.457 176.117 0.128 0.000 1.093 66 I CA 2.015 63.372 61.300 0.095 0.000 1.355 66 I CB -0.630 37.328 38.000 -0.071 0.000 1.046 66 I HN 0.747 nan 8.210 nan 0.000 0.413 67 A N 0.907 123.750 122.820 0.038 0.000 1.877 67 A HA -0.132 4.188 4.320 0.000 0.000 0.216 67 A C 2.446 179.964 177.584 -0.111 0.000 1.186 67 A CA 1.977 53.886 52.037 -0.214 0.000 0.620 67 A CB -1.466 17.181 19.000 -0.588 0.000 0.822 67 A HN 0.466 nan 8.150 nan 0.000 0.443 68 G N -1.308 107.461 108.800 -0.051 0.000 2.480 68 G HA2 -0.296 3.664 3.960 0.000 0.000 0.216 68 G HA3 -0.296 3.664 3.960 0.000 0.000 0.216 68 G C 1.415 176.327 174.900 0.019 0.000 1.200 68 G CA 1.223 46.320 45.100 -0.005 0.000 0.782 68 G HN 0.745 nan 8.290 nan 0.000 0.554 69 W N 0.924 122.139 121.300 -0.141 0.000 2.335 69 W HA -0.043 4.616 4.660 -0.002 0.000 0.311 69 W C 2.096 178.511 176.519 -0.173 0.000 1.213 69 W CA 1.405 58.649 57.345 -0.168 0.000 1.274 69 W CB -0.483 28.840 29.460 -0.228 0.000 1.148 69 W HN 0.161 nan 8.180 nan 0.000 0.498 70 I N 0.704 120.940 120.570 -0.557 0.000 2.315 70 I HA -0.199 3.971 4.170 0.000 0.000 0.248 70 I C 2.291 178.174 176.117 -0.390 0.000 1.117 70 I CA 1.554 62.362 61.300 -0.819 0.000 1.404 70 I CB -0.688 36.927 38.000 -0.642 0.000 1.071 70 I HN 0.042 nan 8.210 nan 0.000 0.419 71 L N 0.084 121.147 121.223 -0.267 0.000 2.395 71 L HA 0.136 4.476 4.340 0.000 0.000 0.218 71 L C 1.332 178.098 176.870 -0.172 0.000 1.130 71 L CA 0.670 55.313 54.840 -0.328 0.000 0.826 71 L CB -0.723 40.886 42.059 -0.751 0.000 0.941 71 L HN 0.471 nan 8.230 nan 0.000 0.451 72 G N 1.214 109.940 108.800 -0.124 0.000 2.248 72 G HA2 -0.290 3.670 3.960 0.000 0.000 0.263 72 G HA3 -0.290 3.670 3.960 0.000 0.000 0.263 72 G C 0.129 175.060 174.900 0.051 0.000 1.082 72 G CA 0.015 45.084 45.100 -0.051 0.000 0.863 72 G HN 0.419 nan 8.290 nan 0.000 0.495 73 N N 0.718 119.484 118.700 0.110 0.000 2.219 73 N HA 0.003 4.743 4.740 0.000 0.000 0.263 73 N C -0.065 175.385 175.510 -0.100 0.000 1.269 73 N CA -0.161 52.927 53.050 0.063 0.000 0.831 73 N CB 1.015 39.526 38.487 0.040 0.000 1.059 73 N HN 0.217 nan 8.380 nan 0.000 0.475 74 P HA -0.107 nan 4.420 nan 0.000 0.223 74 P C 0.366 177.295 177.300 -0.618 0.000 1.144 74 P CA 1.109 63.999 63.100 -0.351 0.000 0.783 74 P CB 0.375 31.926 31.700 -0.249 0.000 0.771 75 E N -0.975 119.037 120.200 -0.314 0.000 2.478 75 E HA 0.027 4.378 4.350 0.000 0.000 0.194 75 E C 0.291 176.831 176.600 -0.100 0.000 1.045 75 E CA 0.233 56.528 56.400 -0.176 0.000 0.868 75 E CB -0.069 29.609 29.700 -0.036 0.000 0.885 75 E HN 0.306 nan 8.360 nan 0.000 0.505 76 c N 1.400 119.941 118.600 -0.098 0.000 2.355 76 c HA 0.285 4.855 4.570 0.000 0.000 0.332 76 c C 1.878 175.953 174.090 -0.025 0.000 1.255 76 c CA -1.063 55.250 56.329 -0.027 0.000 1.792 76 c CB 1.892 44.414 42.510 0.020 0.000 2.300 76 c HN 0.271 nan 8.230 nan 0.000 0.515 77 E N 1.794 122.000 120.200 0.010 0.000 2.048 77 E HA -0.259 4.091 4.350 0.000 0.000 0.202 77 E C 2.031 178.640 176.600 0.015 0.000 1.021 77 E CA 2.629 59.037 56.400 0.014 0.000 0.825 77 E CB -0.417 29.295 29.700 0.020 0.000 0.756 77 E HN 1.058 nan 8.360 nan 0.000 0.454 78 S N -0.979 114.758 115.700 0.062 0.000 2.314 78 S HA -0.280 4.190 4.470 0.000 0.000 0.232 78 S C 0.995 175.603 174.600 0.013 0.000 1.223 78 S CA 1.870 60.089 58.200 0.032 0.000 1.673 78 S CB -1.727 61.434 63.200 -0.066 0.000 2.201 78 S HN 0.217 nan 8.310 nan 0.000 0.619 79 L N 2.325 123.550 121.223 0.003 0.000 2.848 79 L HA 0.517 4.857 4.340 0.000 0.000 0.240 79 L C 0.902 177.792 176.870 0.034 0.000 1.232 79 L CA 0.444 55.285 54.840 0.001 0.000 1.031 79 L CB 0.812 42.862 42.059 -0.016 0.000 1.338 79 L HN 0.633 nan 8.230 nan 0.000 0.509 80 S N -3.426 112.306 115.700 0.054 0.000 2.686 80 S HA 0.106 4.576 4.470 0.000 0.000 0.223 80 S C 0.674 175.306 174.600 0.053 0.000 0.885 80 S CA 0.021 58.249 58.200 0.046 0.000 1.115 80 S CB -0.236 62.978 63.200 0.023 0.000 1.459 80 S HN 0.318 nan 8.310 nan 0.000 0.444 81 T N 0.158 114.775 114.554 0.105 0.000 2.975 81 T HA 0.757 5.107 4.350 0.000 0.000 0.220 81 T C 1.048 175.796 174.700 0.080 0.000 1.011 81 T CA 1.050 63.211 62.100 0.102 0.000 1.880 81 T CB -0.508 68.509 68.868 0.248 0.000 1.348 81 T HN 1.834 nan 8.240 nan 0.000 0.415 82 A N 0.222 123.152 122.820 0.183 0.000 4.920 82 A HA 0.472 4.792 4.320 0.000 0.000 0.183 82 A C 0.280 178.048 177.584 0.306 0.000 1.022 82 A CA 0.014 52.169 52.037 0.197 0.000 0.867 82 A CB -1.065 18.035 19.000 0.167 0.000 1.880 82 A HN 1.828 nan 8.150 nan 0.000 0.936 83 S N -0.613 115.153 115.700 0.110 0.000 2.536 83 S HA 0.271 4.741 4.470 0.000 0.000 0.294 83 S C -0.199 174.503 174.600 0.170 0.000 1.289 83 S CA 1.499 59.667 58.200 -0.054 0.000 1.035 83 S CB -0.692 62.474 63.200 -0.058 0.000 0.783 83 S HN 2.153 nan 8.310 nan 0.000 0.497 84 W N -0.100 121.166 121.300 -0.056 0.000 3.372 84 W HA 0.624 5.288 4.660 0.006 0.000 0.315 84 W C 0.384 176.859 176.519 -0.073 0.000 1.223 84 W CA -0.351 56.929 57.345 -0.108 0.000 1.202 84 W CB 0.368 29.717 29.460 -0.185 0.000 1.367 84 W HN 0.646 nan 8.180 nan 0.000 0.531 85 S N 0.753 116.546 115.700 0.156 0.000 2.425 85 S HA 0.176 4.646 4.470 0.000 0.000 0.225 85 S C 0.093 174.876 174.600 0.306 0.000 1.024 85 S CA 1.400 59.703 58.200 0.173 0.000 0.951 85 S CB -0.555 62.778 63.200 0.221 0.000 0.796 85 S HN 0.937 nan 8.310 nan 0.000 0.498 86 Y N -1.392 118.997 120.300 0.148 0.000 2.713 86 Y HA 0.745 5.295 4.550 0.000 0.000 0.335 86 Y C -1.445 174.477 175.900 0.037 0.000 1.222 86 Y CA -2.089 56.068 58.100 0.095 0.000 1.061 86 Y CB 0.514 38.973 38.460 -0.003 0.000 1.314 86 Y HN -0.027 nan 8.280 nan 0.000 0.453 87 I N 2.161 122.728 120.570 -0.006 0.000 2.525 87 I HA 0.649 4.819 4.170 0.000 0.000 0.301 87 I C -0.906 175.069 176.117 -0.237 0.000 0.992 87 I CA -1.456 59.646 61.300 -0.330 0.000 1.162 87 I CB 2.006 39.763 38.000 -0.405 0.000 1.332 87 I HN 0.473 nan 8.210 nan 0.000 0.458 88 V N 4.795 124.468 119.914 -0.401 0.000 2.540 88 V HA 0.414 4.534 4.120 0.000 0.000 0.302 88 V C -0.087 175.701 176.094 -0.511 0.000 1.035 88 V CA -0.523 61.562 62.300 -0.358 0.000 0.873 88 V CB 1.583 33.212 31.823 -0.324 0.000 0.992 88 V HN 0.792 nan 8.190 nan 0.000 0.428 89 E N 4.568 124.557 120.200 -0.352 0.000 3.010 89 E HA 0.418 4.768 4.350 0.000 0.000 0.199 89 E C -1.921 174.537 176.600 -0.237 0.000 0.698 89 E CA -1.216 54.994 56.400 -0.316 0.000 1.360 89 E CB 1.090 30.664 29.700 -0.210 0.000 1.860 89 E HN 0.404 nan 8.360 nan 0.000 0.376 90 P HA 0.021 nan 4.420 nan 0.000 0.236 90 P C 0.953 178.239 177.300 -0.023 0.000 1.174 90 P CA 0.870 63.954 63.100 -0.028 0.000 0.840 90 P CB 0.349 32.040 31.700 -0.016 0.000 0.947 91 S N -1.701 113.988 115.700 -0.018 0.000 2.528 91 S HA 0.049 4.519 4.470 0.000 0.000 0.219 91 S C 1.006 175.595 174.600 -0.018 0.000 0.985 91 S CA -0.024 58.168 58.200 -0.014 0.000 0.914 91 S CB -1.286 61.910 63.200 -0.007 0.000 0.776 91 S HN -0.142 nan 8.310 nan 0.000 0.526 92 S N 3.619 119.301 115.700 -0.031 0.000 2.945 92 S HA 0.010 4.480 4.470 0.000 0.000 0.344 92 S C 0.558 175.140 174.600 -0.029 0.000 1.066 92 S CA 0.566 58.743 58.200 -0.039 0.000 1.721 92 S CB -0.460 62.698 63.200 -0.070 0.000 1.330 92 S HN 0.771 nan 8.310 nan 0.000 0.623 93 D N 2.232 122.621 120.400 -0.019 0.000 2.183 93 D HA -0.073 4.567 4.640 0.000 0.000 0.205 93 D C -0.031 176.260 176.300 -0.015 0.000 0.962 93 D CA 0.346 54.338 54.000 -0.014 0.000 0.849 93 D CB -0.392 40.404 40.800 -0.008 0.000 0.978 93 D HN 0.474 nan 8.370 nan 0.000 0.488 94 N N 0.318 119.010 118.700 -0.013 0.000 2.416 94 N HA 0.421 5.161 4.740 0.000 0.000 0.271 94 N C 0.228 175.730 175.510 -0.013 0.000 1.245 94 N CA 0.066 53.110 53.050 -0.011 0.000 0.940 94 N CB 1.327 39.809 38.487 -0.009 0.000 1.175 94 N HN 0.343 nan 8.380 nan 0.000 0.483 95 G N 0.483 109.274 108.800 -0.015 0.000 3.420 95 G HA2 0.119 4.079 3.960 0.000 0.000 0.183 95 G HA3 0.119 4.079 3.960 0.000 0.000 0.183 95 G C -0.554 174.340 174.900 -0.011 0.000 1.315 95 G CA -0.441 44.632 45.100 -0.045 0.000 0.958 95 G HN 0.426 nan 8.290 nan 0.000 0.745 96 T N 0.275 114.781 114.554 -0.080 0.000 2.855 96 T HA 0.294 4.644 4.350 0.000 0.000 0.290 96 T C 1.524 176.305 174.700 0.136 0.000 0.941 96 T CA 0.270 62.341 62.100 -0.047 0.000 1.030 96 T CB -0.129 68.595 68.868 -0.241 0.000 0.935 96 T HN 0.866 nan 8.240 nan 0.000 0.564 97 c N 2.009 120.715 118.600 0.175 0.000 2.446 97 c HA 0.190 4.760 4.570 0.000 0.000 0.279 97 c C 1.026 175.184 174.090 0.113 0.000 1.366 97 c CA -0.835 55.526 56.329 0.053 0.000 1.763 97 c CB -1.660 40.799 42.510 -0.085 0.000 1.929 97 c HN 0.796 nan 8.230 nan 0.000 0.509 98 Y N 4.832 125.255 120.300 0.205 0.000 2.404 98 Y HA 0.439 4.990 4.550 0.000 0.000 0.344 98 Y C -2.096 173.978 175.900 0.290 0.000 0.995 98 Y CA -3.060 55.197 58.100 0.262 0.000 1.201 98 Y CB 0.508 39.164 38.460 0.326 0.000 1.151 98 Y HN 0.188 nan 8.280 nan 0.000 0.517 99 P HA 0.347 nan 4.420 nan 0.000 0.268 99 P C -0.152 177.336 177.300 0.313 0.000 1.205 99 P CA 0.394 63.625 63.100 0.219 0.000 0.771 99 P CB 1.288 33.034 31.700 0.076 0.000 0.858 100 G N 1.756 110.705 108.800 0.247 0.000 2.315 100 G HA2 0.174 4.134 3.960 0.000 0.000 0.294 100 G HA3 0.174 4.134 3.960 0.000 0.000 0.294 100 G C -2.034 172.951 174.900 0.142 0.000 1.300 100 G CA -0.683 44.504 45.100 0.144 0.000 0.843 100 G HN 0.395 nan 8.290 nan 0.000 0.527 101 D N -0.168 120.259 120.400 0.046 0.000 2.210 101 D HA 0.465 5.105 4.640 0.000 0.000 0.249 101 D C -0.995 175.352 176.300 0.078 0.000 1.078 101 D CA 0.009 54.044 54.000 0.058 0.000 0.875 101 D CB 2.078 42.883 40.800 0.008 0.000 1.175 101 D HN 0.146 nan 8.370 nan 0.000 0.440 102 F N 3.593 123.533 119.950 -0.017 0.000 2.303 102 F HA 0.231 4.758 4.527 -0.000 0.000 0.368 102 F C -0.074 175.720 175.800 -0.010 0.000 1.105 102 F CA -1.091 56.885 58.000 -0.040 0.000 1.153 102 F CB 0.150 38.975 39.000 -0.291 0.000 1.362 102 F HN 0.120 nan 8.300 nan 0.000 0.511 103 I N 5.560 126.161 120.570 0.052 0.000 2.618 103 I HA 0.014 4.184 4.170 0.000 0.000 0.284 103 I C 0.503 176.869 176.117 0.416 0.000 1.146 103 I CA 0.184 61.530 61.300 0.077 0.000 1.425 103 I CB 0.004 37.839 38.000 -0.277 0.000 1.383 103 I HN 0.551 nan 8.210 nan 0.000 0.562 104 D N 4.054 124.685 120.400 0.386 0.000 2.751 104 D HA -0.293 4.347 4.640 0.000 0.000 0.233 104 D C 0.896 177.584 176.300 0.648 0.000 1.149 104 D CA 0.742 55.035 54.000 0.489 0.000 0.682 104 D CB -1.355 39.702 40.800 0.429 0.000 1.068 104 D HN 0.726 nan 8.370 nan 0.000 0.429 105 Y N 1.055 121.543 120.300 0.313 0.000 2.070 105 Y HA -0.244 4.305 4.550 -0.001 0.000 0.280 105 Y C 2.075 177.909 175.900 -0.111 0.000 1.148 105 Y CA 2.541 60.626 58.100 -0.025 0.000 1.125 105 Y CB -0.181 38.164 38.460 -0.192 0.000 0.975 105 Y HN 0.002 nan 8.280 nan 0.000 0.492 106 E N 0.189 120.277 120.200 -0.187 0.000 2.160 106 E HA -0.183 4.167 4.350 0.000 0.000 0.195 106 E C 2.113 178.623 176.600 -0.150 0.000 0.991 106 E CA 1.395 57.639 56.400 -0.260 0.000 0.810 106 E CB -0.223 29.409 29.700 -0.113 0.000 0.742 106 E HN 0.446 nan 8.360 nan 0.000 0.466 107 E N 0.165 120.377 120.200 0.019 0.000 2.031 107 E HA -0.159 4.191 4.350 0.000 0.000 0.193 107 E C 2.067 178.667 176.600 0.001 0.000 0.994 107 E CA 0.627 57.103 56.400 0.126 0.000 0.800 107 E CB -0.377 29.537 29.700 0.356 0.000 0.752 107 E HN 0.190 nan 8.360 nan 0.000 0.447 108 L N 1.496 122.597 121.223 -0.204 0.000 2.042 108 L HA -0.192 4.148 4.340 0.000 0.000 0.210 108 L C 2.277 178.883 176.870 -0.439 0.000 1.076 108 L CA 1.736 56.140 54.840 -0.728 0.000 0.749 108 L CB -0.299 41.072 42.059 -1.147 0.000 0.893 108 L HN -0.010 nan 8.230 nan 0.000 0.432 109 R N -0.736 119.503 120.500 -0.435 0.000 2.081 109 R HA -0.204 4.136 4.340 0.000 0.000 0.235 109 R C 2.202 178.386 176.300 -0.195 0.000 1.131 109 R CA 1.403 57.286 56.100 -0.361 0.000 0.960 109 R CB -0.425 29.574 30.300 -0.502 0.000 0.856 109 R HN 0.360 nan 8.270 nan 0.000 0.436 110 E N 0.969 121.074 120.200 -0.157 0.000 2.058 110 E HA -0.201 4.149 4.350 0.000 0.000 0.194 110 E C 1.993 178.570 176.600 -0.038 0.000 0.997 110 E CA 1.559 57.915 56.400 -0.073 0.000 0.801 110 E CB 0.008 29.684 29.700 -0.039 0.000 0.746 110 E HN 0.222 nan 8.360 nan 0.000 0.450 111 Q N -0.352 119.419 119.800 -0.048 0.000 2.170 111 Q HA -0.105 4.235 4.340 0.000 0.000 0.203 111 Q C 2.240 178.235 176.000 -0.009 0.000 0.976 111 Q CA 1.064 56.856 55.803 -0.018 0.000 0.858 111 Q CB -0.087 28.631 28.738 -0.033 0.000 0.907 111 Q HN 0.389 nan 8.270 nan 0.000 0.433 112 L N 1.130 122.353 121.223 -0.001 0.000 2.567 112 L HA 0.001 4.341 4.340 0.000 0.000 0.225 112 L C 2.344 179.381 176.870 0.278 0.000 1.119 112 L CA 0.307 55.235 54.840 0.148 0.000 0.871 112 L CB -0.159 42.009 42.059 0.182 0.000 1.036 112 L HN 0.173 nan 8.230 nan 0.000 0.459 113 S N -1.681 114.097 115.700 0.130 0.000 2.387 113 S HA -0.140 4.331 4.470 0.000 0.000 0.230 113 S C 1.065 175.805 174.600 0.234 0.000 1.035 113 S CA 0.952 59.239 58.200 0.145 0.000 1.014 113 S CB -0.149 63.081 63.200 0.050 0.000 0.836 113 S HN 0.267 nan 8.310 nan 0.000 0.466 114 S N -1.060 114.679 115.700 0.064 0.000 2.541 114 S HA 0.765 5.235 4.470 0.000 0.000 0.280 114 S C -0.765 173.608 174.600 -0.380 0.000 1.112 114 S CA -0.545 57.573 58.200 -0.136 0.000 0.925 114 S CB 1.947 65.116 63.200 -0.052 0.000 1.067 114 S HN 0.246 nan 8.310 nan 0.000 0.479 115 V N 2.095 121.568 119.914 -0.734 0.000 3.870 115 V HA 0.669 4.789 4.120 0.000 0.000 0.310 115 V C -1.288 174.495 176.094 -0.518 0.000 1.501 115 V CA -0.648 61.214 62.300 -0.729 0.000 0.934 115 V CB 1.918 32.900 31.823 -1.402 0.000 1.140 115 V HN 0.827 nan 8.190 nan 0.000 0.476 116 E N 1.108 121.470 120.200 0.270 0.000 2.274 116 E HA 0.382 4.732 4.350 0.000 0.000 0.269 116 E C -1.235 175.597 176.600 0.386 0.000 0.891 116 E CA -0.628 55.939 56.400 0.278 0.000 0.784 116 E CB 2.009 31.821 29.700 0.187 0.000 1.225 116 E HN 0.507 nan 8.360 nan 0.000 0.412 117 R N 4.511 125.221 120.500 0.351 0.000 2.265 117 R HA 0.354 4.694 4.340 0.000 0.000 0.314 117 R C -1.021 175.431 176.300 0.255 0.000 1.053 117 R CA -0.127 56.113 56.100 0.234 0.000 0.931 117 R CB 0.274 30.698 30.300 0.207 0.000 1.024 117 R HN 0.375 nan 8.270 nan 0.000 0.457 118 F N 0.140 120.091 119.950 0.001 0.000 2.613 118 F HA 0.376 4.903 4.527 0.001 0.000 0.310 118 F C -1.003 174.742 175.800 -0.091 0.000 1.085 118 F CA -1.267 56.747 58.000 0.025 0.000 0.945 118 F CB 1.412 40.388 39.000 -0.039 0.000 1.298 118 F HN 0.394 nan 8.300 nan 0.000 0.455 119 E N 3.445 123.483 120.200 -0.270 0.000 2.003 119 E HA 0.157 4.507 4.350 0.000 0.000 0.279 119 E C 1.001 177.277 176.600 -0.541 0.000 1.132 119 E CA -0.138 55.833 56.400 -0.714 0.000 0.888 119 E CB 0.830 30.163 29.700 -0.611 0.000 1.056 119 E HN 0.846 nan 8.360 nan 0.000 0.399 120 I N 3.893 123.909 120.570 -0.924 0.000 2.142 120 I HA -0.205 3.965 4.170 0.000 0.000 0.240 120 I C 0.032 175.748 176.117 -0.669 0.000 1.078 120 I CA 1.248 61.969 61.300 -0.966 0.000 1.343 120 I CB 0.310 37.491 38.000 -1.365 0.000 1.046 120 I HN 0.323 nan 8.210 nan 0.000 0.405 121 F N 3.016 122.806 119.950 -0.266 0.000 2.366 121 F HA 0.435 4.961 4.527 -0.000 0.000 0.357 121 F C -2.259 173.415 175.800 -0.210 0.000 1.107 121 F CA -3.563 54.321 58.000 -0.192 0.000 1.208 121 F CB -0.270 38.719 39.000 -0.017 0.000 1.464 121 F HN -0.059 nan 8.300 nan 0.000 0.501 122 P HA -0.055 nan 4.420 nan 0.000 0.262 122 P C 0.945 178.207 177.300 -0.064 0.000 1.182 122 P CA 0.134 63.157 63.100 -0.129 0.000 0.761 122 P CB 1.214 32.853 31.700 -0.101 0.000 0.795 123 K N 3.136 123.542 120.400 0.010 0.000 2.034 123 K HA -0.210 4.111 4.320 0.000 0.000 0.214 123 K C 1.708 178.357 176.600 0.082 0.000 1.051 123 K CA 2.638 58.997 56.287 0.120 0.000 0.931 123 K CB -0.687 31.887 32.500 0.124 0.000 0.715 123 K HN 0.560 nan 8.250 nan 0.000 0.446 124 T N -2.176 112.397 114.554 0.031 0.000 3.051 124 T HA -0.042 4.308 4.350 0.000 0.000 0.269 124 T C 1.681 176.370 174.700 -0.018 0.000 1.127 124 T CA 1.300 63.411 62.100 0.019 0.000 1.107 124 T CB -0.068 68.811 68.868 0.018 0.000 0.898 124 T HN 0.355 nan 8.240 nan 0.000 0.517 125 S N -0.704 114.954 115.700 -0.070 0.000 2.593 125 S HA 0.272 4.742 4.470 0.000 0.000 0.235 125 S C 1.938 176.399 174.600 -0.232 0.000 1.059 125 S CA 0.020 58.154 58.200 -0.110 0.000 0.953 125 S CB -0.018 63.130 63.200 -0.086 0.000 0.897 125 S HN 0.326 nan 8.310 nan 0.000 0.507 126 S N 0.807 116.251 115.700 -0.428 0.000 2.414 126 S HA 0.156 4.626 4.470 0.000 0.000 0.227 126 S C -0.368 173.573 174.600 -1.098 0.000 1.022 126 S CA 0.360 58.000 58.200 -0.934 0.000 0.958 126 S CB -0.232 62.146 63.200 -1.371 0.000 0.797 126 S HN 0.789 nan 8.310 nan 0.000 0.493 127 W N 2.267 123.549 121.300 -0.030 0.000 2.317 127 W HA 0.399 5.059 4.660 -0.000 0.000 0.290 127 W C -2.149 174.370 176.519 0.000 0.000 0.937 127 W CA -1.776 55.558 57.345 -0.017 0.000 1.790 127 W CB 0.269 29.711 29.460 -0.031 0.000 1.847 127 W HN 0.072 nan 8.180 nan 0.000 0.411 128 P HA -0.061 nan 4.420 nan 0.000 0.227 128 P C 0.205 177.522 177.300 0.028 0.000 1.161 128 P CA 1.269 64.396 63.100 0.045 0.000 0.788 128 P CB 0.506 32.205 31.700 -0.002 0.000 0.822 129 N N -1.732 116.984 118.700 0.027 0.000 2.214 129 N HA 0.106 4.846 4.740 0.000 0.000 0.214 129 N C -0.470 174.805 175.510 -0.391 0.000 1.132 129 N CA -0.190 52.774 53.050 -0.144 0.000 0.856 129 N CB 0.011 38.394 38.487 -0.175 0.000 1.020 129 N HN 0.278 nan 8.380 nan 0.000 0.509 130 H N -0.878 118.166 119.070 -0.044 0.000 2.895 130 H HA 0.257 4.813 4.556 0.000 0.000 0.373 130 H C -1.369 173.929 175.328 -0.050 0.000 1.174 130 H CA -0.943 55.026 56.048 -0.131 0.000 1.144 130 H CB 1.428 31.029 29.762 -0.268 0.000 1.793 130 H HN -0.059 nan 8.280 nan 0.000 0.551 131 D N 0.292 120.720 120.400 0.046 0.000 2.317 131 D HA 0.203 4.843 4.640 0.000 0.000 0.252 131 D C -0.203 176.100 176.300 0.003 0.000 1.174 131 D CA -0.197 53.811 54.000 0.013 0.000 0.866 131 D CB 0.647 41.429 40.800 -0.030 0.000 1.127 131 D HN 0.508 nan 8.370 nan 0.000 0.467 132 S N 3.083 118.802 115.700 0.032 0.000 2.457 132 S HA 0.207 4.677 4.470 0.000 0.000 0.237 132 S C 0.371 174.991 174.600 0.033 0.000 1.213 132 S CA -0.894 57.329 58.200 0.039 0.000 1.218 132 S CB -0.125 63.165 63.200 0.150 0.000 0.922 132 S HN 0.462 nan 8.310 nan 0.000 0.488 133 K N 0.687 121.030 120.400 -0.095 0.000 2.784 133 K HA -0.140 4.180 4.320 0.000 0.000 0.153 133 K C 0.929 177.367 176.600 -0.270 0.000 1.254 133 K CA 1.357 57.542 56.287 -0.171 0.000 0.946 133 K CB -0.777 31.606 32.500 -0.195 0.000 0.571 133 K HN 1.244 nan 8.250 nan 0.000 1.003 134 G N -1.399 107.130 108.800 -0.452 0.000 2.207 134 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 134 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 134 G C -0.222 174.408 174.900 -0.450 0.000 1.053 134 G CA -0.060 44.603 45.100 -0.729 0.000 0.764 134 G HN 0.764 nan 8.290 nan 0.000 0.495 135 V N -2.573 117.187 119.914 -0.257 0.000 2.769 135 V HA 0.998 5.118 4.120 0.000 0.000 0.312 135 V C 0.170 176.268 176.094 0.006 0.000 1.058 135 V CA -0.129 62.172 62.300 0.001 0.000 0.952 135 V CB 1.990 33.835 31.823 0.037 0.000 1.019 135 V HN 0.966 nan 8.190 nan 0.000 0.445 136 T N 0.931 115.600 114.554 0.192 0.000 2.883 136 T HA 0.674 5.024 4.350 0.000 0.000 0.301 136 T C 0.836 175.624 174.700 0.146 0.000 1.158 136 T CA 0.225 62.449 62.100 0.206 0.000 1.007 136 T CB 1.893 71.050 68.868 0.481 0.000 1.186 136 T HN 1.341 nan 8.240 nan 0.000 0.499 137 A N 1.834 124.710 122.820 0.093 0.000 2.066 137 A HA 0.341 4.661 4.320 0.000 0.000 0.218 137 A C 2.416 180.027 177.584 0.045 0.000 1.157 137 A CA 1.766 53.834 52.037 0.053 0.000 0.670 137 A CB -1.007 18.011 19.000 0.030 0.000 0.804 137 A HN 1.128 nan 8.150 nan 0.000 0.453 138 A N -1.262 121.591 122.820 0.055 0.000 1.978 138 A HA -0.117 4.203 4.320 0.000 0.000 0.220 138 A C 1.292 178.890 177.584 0.022 0.000 1.170 138 A CA 1.464 53.502 52.037 0.000 0.000 0.636 138 A CB -0.751 18.198 19.000 -0.086 0.000 0.810 138 A HN 0.589 nan 8.150 nan 0.000 0.448 139 c N 1.229 119.867 118.600 0.063 0.000 2.842 139 c HA 0.382 4.953 4.570 0.000 0.000 0.311 139 c C -2.526 171.591 174.090 0.045 0.000 1.312 139 c CA -1.687 54.641 56.329 -0.002 0.000 1.651 139 c CB -0.271 42.180 42.510 -0.098 0.000 1.826 139 c HN 0.399 nan 8.230 nan 0.000 0.491 140 P HA 0.215 nan 4.420 nan 0.000 0.275 140 P C -0.796 176.578 177.300 0.125 0.000 1.227 140 P CA 0.565 63.706 63.100 0.068 0.000 0.781 140 P CB 0.855 32.579 31.700 0.040 0.000 0.906 141 H N 2.092 121.165 119.070 0.006 0.000 3.083 141 H HA 0.457 5.011 4.556 -0.004 0.000 0.339 141 H C -0.201 175.133 175.328 0.010 0.000 1.020 141 H CA 0.175 56.226 56.048 0.005 0.000 1.360 141 H CB 0.898 30.663 29.762 0.004 0.000 1.811 141 H HN 0.595 nan 8.280 nan 0.000 0.493 142 A N 3.227 125.758 122.820 -0.483 0.000 2.745 142 A HA 0.032 4.352 4.320 0.000 0.000 0.296 142 A C 1.904 179.388 177.584 -0.168 0.000 1.500 142 A CA 1.784 53.594 52.037 -0.378 0.000 0.766 142 A CB -2.180 16.497 19.000 -0.538 0.000 1.030 142 A HN 2.316 nan 8.150 nan 0.000 0.489 143 G N -2.964 105.780 108.800 -0.095 0.000 2.253 143 G HA2 0.183 4.144 3.960 0.000 0.000 0.251 143 G HA3 0.183 4.144 3.960 0.000 0.000 0.251 143 G C 0.804 175.689 174.900 -0.024 0.000 0.998 143 G CA 1.285 46.357 45.100 -0.046 0.000 0.621 143 G HN 2.585 nan 8.290 nan 0.000 0.524 144 A N 0.013 122.821 122.820 -0.019 0.000 2.320 144 A HA 0.752 5.073 4.320 0.000 0.000 0.334 144 A C 0.325 177.931 177.584 0.037 0.000 1.147 144 A CA -0.296 51.746 52.037 0.008 0.000 0.820 144 A CB 0.752 19.758 19.000 0.011 0.000 1.218 144 A HN 0.321 nan 8.150 nan 0.000 0.482 145 K N 1.087 121.510 120.400 0.037 0.000 2.447 145 K HA 0.257 4.577 4.320 0.000 0.000 0.281 145 K C 0.179 176.834 176.600 0.091 0.000 1.031 145 K CA 0.380 56.701 56.287 0.057 0.000 1.019 145 K CB 0.460 32.980 32.500 0.033 0.000 0.918 145 K HN 0.627 nan 8.250 nan 0.000 0.476 146 S N 2.285 118.062 115.700 0.129 0.000 2.874 146 S HA 0.755 5.225 4.470 0.000 0.000 0.318 146 S C -1.592 173.167 174.600 0.265 0.000 1.109 146 S CA -0.729 57.572 58.200 0.168 0.000 0.878 146 S CB 0.631 63.931 63.200 0.166 0.000 1.307 146 S HN 0.443 nan 8.310 nan 0.000 0.592 147 F N -0.422 119.533 119.950 0.008 0.000 2.831 147 F HA 0.537 5.065 4.527 0.001 0.000 0.318 147 F C -1.792 173.955 175.800 -0.089 0.000 1.174 147 F CA -1.212 56.761 58.000 -0.045 0.000 0.918 147 F CB 0.426 39.502 39.000 0.126 0.000 1.364 147 F HN 0.626 nan 8.300 nan 0.000 0.475 148 Y N 3.034 122.907 120.300 -0.710 0.000 2.497 148 Y HA 0.195 4.745 4.550 0.000 0.000 0.334 148 Y C 1.461 177.303 175.900 -0.097 0.000 1.199 148 Y CA -0.191 57.653 58.100 -0.425 0.000 1.425 148 Y CB 0.417 38.522 38.460 -0.590 0.000 1.291 148 Y HN 0.309 nan 8.280 nan 0.000 0.562 149 K N 1.214 121.673 120.400 0.097 0.000 2.103 149 K HA -0.067 4.253 4.320 0.000 0.000 0.204 149 K C 0.811 177.524 176.600 0.188 0.000 1.052 149 K CA 0.899 57.253 56.287 0.111 0.000 0.945 149 K CB -0.109 32.390 32.500 -0.001 0.000 0.722 149 K HN 0.651 nan 8.250 nan 0.000 0.443 150 N N 0.602 119.382 118.700 0.132 0.000 2.463 150 N HA 0.040 4.780 4.740 0.000 0.000 0.181 150 N C 0.568 176.169 175.510 0.152 0.000 1.078 150 N CA 0.413 53.562 53.050 0.166 0.000 0.902 150 N CB 0.294 38.840 38.487 0.098 0.000 0.970 150 N HN 0.138 nan 8.380 nan 0.000 0.451 151 L N 0.204 121.536 121.223 0.181 0.000 2.301 151 L HA 0.572 4.912 4.340 0.000 0.000 0.264 151 L C -0.396 176.692 176.870 0.363 0.000 1.016 151 L CA -0.785 54.189 54.840 0.224 0.000 0.821 151 L CB 2.323 44.512 42.059 0.217 0.000 1.346 151 L HN -0.232 nan 8.230 nan 0.000 0.429 152 I N 0.628 121.366 120.570 0.280 0.000 2.439 152 I HA 0.166 4.336 4.170 0.000 0.000 0.285 152 I C -1.216 174.980 176.117 0.131 0.000 1.021 152 I CA -0.290 61.136 61.300 0.211 0.000 1.091 152 I CB 1.971 40.018 38.000 0.078 0.000 1.242 152 I HN 0.559 nan 8.210 nan 0.000 0.439 153 W N 8.934 130.119 121.300 -0.192 0.000 2.497 153 W HA 0.359 5.018 4.660 -0.002 0.000 0.354 153 W C -0.794 175.572 176.519 -0.255 0.000 1.111 153 W CA -0.954 56.173 57.345 -0.364 0.000 1.510 153 W CB 0.037 28.970 29.460 -0.878 0.000 1.466 153 W HN 0.322 nan 8.180 nan 0.000 0.409 154 L N 6.073 127.360 121.223 0.106 0.000 2.416 154 L HA 0.323 4.663 4.340 0.000 0.000 0.272 154 L C 0.389 177.405 176.870 0.243 0.000 1.161 154 L CA -0.313 54.526 54.840 -0.003 0.000 0.845 154 L CB 0.524 42.416 42.059 -0.280 0.000 1.119 154 L HN -0.027 nan 8.230 nan 0.000 0.464 155 V N 2.029 122.023 119.914 0.134 0.000 3.160 155 V HA 0.311 4.431 4.120 0.000 0.000 0.310 155 V C -0.480 175.752 176.094 0.230 0.000 1.181 155 V CA -1.118 61.252 62.300 0.118 0.000 1.047 155 V CB 2.573 34.237 31.823 -0.266 0.000 1.068 155 V HN 0.824 nan 8.190 nan 0.000 0.441 156 K N 1.556 122.106 120.400 0.249 0.000 2.469 156 K HA 0.136 4.456 4.320 0.000 0.000 0.274 156 K C -0.294 176.322 176.600 0.026 0.000 0.983 156 K CA -0.074 56.334 56.287 0.201 0.000 0.974 156 K CB 0.656 33.257 32.500 0.169 0.000 0.913 156 K HN 0.506 nan 8.250 nan 0.000 0.493 157 K N 2.347 122.725 120.400 -0.037 0.000 2.184 157 K HA 0.092 4.413 4.320 0.000 0.000 0.259 157 K C -0.316 176.255 176.600 -0.048 0.000 1.119 157 K CA 0.064 56.312 56.287 -0.064 0.000 0.991 157 K CB -0.223 32.207 32.500 -0.117 0.000 1.522 157 K HN 0.906 nan 8.250 nan 0.000 0.405 158 G N 4.473 113.251 108.800 -0.037 0.000 2.137 158 G HA2 -0.350 3.610 3.960 0.000 0.000 0.241 158 G HA3 -0.350 3.610 3.960 0.000 0.000 0.241 158 G C 0.279 175.165 174.900 -0.022 0.000 0.689 158 G CA 1.211 46.292 45.100 -0.032 0.000 1.099 158 G HN 1.219 nan 8.290 nan 0.000 0.332 159 N N -2.363 116.331 118.700 -0.011 0.000 2.967 159 N HA -0.245 4.495 4.740 0.000 0.000 0.218 159 N C 0.234 175.756 175.510 0.019 0.000 0.870 159 N CA 1.941 54.992 53.050 0.003 0.000 1.030 159 N CB -1.263 37.222 38.487 -0.003 0.000 1.027 159 N HN 1.448 nan 8.380 nan 0.000 0.603 160 S N -0.803 114.903 115.700 0.009 0.000 2.561 160 S HA 0.487 4.957 4.470 0.000 0.000 0.303 160 S C -1.710 172.900 174.600 0.015 0.000 1.110 160 S CA -0.612 57.595 58.200 0.010 0.000 1.034 160 S CB 0.921 64.100 63.200 -0.035 0.000 1.010 160 S HN 0.355 nan 8.310 nan 0.000 0.482 161 Y N 7.376 127.662 120.300 -0.024 0.000 2.805 161 Y HA 0.457 5.007 4.550 -0.000 0.000 0.339 161 Y C -2.415 173.502 175.900 0.029 0.000 1.012 161 Y CA -2.114 56.001 58.100 0.025 0.000 1.262 161 Y CB 0.948 39.506 38.460 0.163 0.000 1.100 161 Y HN 0.506 nan 8.280 nan 0.000 0.559 162 P HA 0.065 nan 4.420 nan 0.000 0.274 162 P C -0.728 176.703 177.300 0.218 0.000 1.260 162 P CA -0.451 62.666 63.100 0.030 0.000 0.793 162 P CB 1.078 32.717 31.700 -0.103 0.000 1.048 163 K N 0.363 120.875 120.400 0.186 0.000 2.448 163 K HA 0.137 4.457 4.320 0.000 0.000 0.278 163 K C -0.307 176.420 176.600 0.212 0.000 1.009 163 K CA -0.181 56.225 56.287 0.198 0.000 0.995 163 K CB -0.166 32.423 32.500 0.147 0.000 0.917 163 K HN 0.328 nan 8.250 nan 0.000 0.481 164 L N 2.761 124.082 121.223 0.163 0.000 2.309 164 L HA 0.354 4.694 4.340 0.000 0.000 0.282 164 L C -0.906 176.028 176.870 0.107 0.000 1.036 164 L CA 0.182 55.073 54.840 0.085 0.000 0.806 164 L CB 1.756 43.742 42.059 -0.123 0.000 1.220 164 L HN 0.611 nan 8.230 nan 0.000 0.429 165 S N 4.028 119.802 115.700 0.123 0.000 2.536 165 S HA 0.522 4.992 4.470 0.000 0.000 0.246 165 S C -1.273 173.380 174.600 0.088 0.000 1.077 165 S CA -0.669 57.602 58.200 0.119 0.000 1.091 165 S CB 0.476 63.742 63.200 0.110 0.000 1.148 165 S HN 0.607 nan 8.310 nan 0.000 0.447 166 K N 2.096 122.546 120.400 0.085 0.000 2.525 166 K HA 0.745 5.065 4.320 0.000 0.000 0.254 166 K C -1.193 175.477 176.600 0.117 0.000 0.934 166 K CA -0.297 55.975 56.287 -0.026 0.000 0.802 166 K CB 1.851 34.163 32.500 -0.313 0.000 1.295 166 K HN 0.438 nan 8.250 nan 0.000 0.433 167 S N 1.757 117.598 115.700 0.236 0.000 2.638 167 S HA 0.555 5.025 4.470 0.000 0.000 0.302 167 S C -1.866 173.101 174.600 0.612 0.000 1.096 167 S CA -0.642 57.807 58.200 0.415 0.000 0.953 167 S CB 1.007 64.342 63.200 0.225 0.000 1.107 167 S HN 0.525 nan 8.310 nan 0.000 0.503 168 Y N 0.885 121.417 120.300 0.388 0.000 2.386 168 Y HA 0.547 5.098 4.550 0.001 0.000 0.334 168 Y C -0.239 175.741 175.900 0.133 0.000 1.002 168 Y CA -0.734 57.485 58.100 0.198 0.000 1.068 168 Y CB 0.372 38.808 38.460 -0.040 0.000 1.203 168 Y HN 0.623 nan 8.280 nan 0.000 0.443 169 I N 2.658 122.841 120.570 -0.645 0.000 3.062 169 I HA 0.085 4.255 4.170 0.000 0.000 0.217 169 I C -0.091 175.637 176.117 -0.647 0.000 1.045 169 I CA 0.463 61.478 61.300 -0.474 0.000 1.415 169 I CB -0.032 37.806 38.000 -0.269 0.000 1.269 169 I HN 0.693 nan 8.210 nan 0.000 0.414 170 N N 0.353 118.653 118.700 -0.666 0.000 7.309 170 N HA -0.059 4.681 4.740 0.000 0.000 0.105 170 N C -1.405 174.018 175.510 -0.145 0.000 0.972 170 N CA -0.111 52.798 53.050 -0.236 0.000 1.230 170 N CB -0.380 38.137 38.487 0.051 0.000 1.325 170 N HN 0.408 nan 8.380 nan 0.000 1.309 171 D N 0.123 120.439 120.400 -0.139 0.000 2.369 171 D HA 0.121 4.761 4.640 0.000 0.000 0.211 171 D C -0.025 176.229 176.300 -0.077 0.000 1.077 171 D CA 0.282 54.224 54.000 -0.097 0.000 0.842 171 D CB 0.357 41.096 40.800 -0.101 0.000 0.947 171 D HN 0.223 nan 8.370 nan 0.000 0.509 172 K N 0.858 121.214 120.400 -0.072 0.000 2.218 172 K HA 0.468 4.788 4.320 0.000 0.000 0.276 172 K C 0.892 177.477 176.600 -0.025 0.000 1.022 172 K CA -0.351 55.887 56.287 -0.081 0.000 0.946 172 K CB 1.658 34.085 32.500 -0.122 0.000 1.000 172 K HN 0.118 nan 8.250 nan 0.000 0.468 173 G N 3.164 111.953 108.800 -0.019 0.000 3.782 173 G HA2 0.077 4.037 3.960 0.000 0.000 0.288 173 G HA3 0.077 4.037 3.960 0.000 0.000 0.288 173 G C -0.091 174.818 174.900 0.016 0.000 1.300 173 G CA -0.215 44.884 45.100 -0.001 0.000 1.261 173 G HN 0.592 nan 8.290 nan 0.000 0.591 174 K N -1.147 119.273 120.400 0.033 0.000 2.571 174 K HA 0.410 4.730 4.320 0.000 0.000 0.289 174 K C -1.058 175.595 176.600 0.088 0.000 1.028 174 K CA -1.073 55.245 56.287 0.053 0.000 0.895 174 K CB 1.528 34.055 32.500 0.046 0.000 1.534 174 K HN 0.033 nan 8.250 nan 0.000 0.421 175 E N 0.713 120.977 120.200 0.106 0.000 2.398 175 E HA 0.168 4.518 4.350 0.000 0.000 0.263 175 E C -0.759 175.956 176.600 0.192 0.000 1.046 175 E CA -0.468 56.021 56.400 0.148 0.000 0.908 175 E CB 1.170 30.962 29.700 0.153 0.000 0.963 175 E HN 0.195 nan 8.360 nan 0.000 0.431 176 V N 4.031 124.088 119.914 0.239 0.000 2.357 176 V HA 0.115 4.235 4.120 0.000 0.000 0.284 176 V C -0.512 175.756 176.094 0.289 0.000 1.018 176 V CA -0.719 61.756 62.300 0.293 0.000 0.841 176 V CB 1.240 33.281 31.823 0.364 0.000 0.991 176 V HN 0.456 nan 8.190 nan 0.000 0.437 177 L N 7.951 129.363 121.223 0.315 0.000 2.361 177 L HA 0.480 4.820 4.340 0.000 0.000 0.278 177 L C -0.331 176.727 176.870 0.312 0.000 1.113 177 L CA 0.661 55.714 54.840 0.355 0.000 0.849 177 L CB 1.019 43.296 42.059 0.365 0.000 1.155 177 L HN 0.432 nan 8.230 nan 0.000 0.452 178 V N 6.773 126.894 119.914 0.345 0.000 2.409 178 V HA 0.468 4.588 4.120 0.000 0.000 0.291 178 V C -0.153 176.230 176.094 0.482 0.000 1.020 178 V CA -0.563 61.930 62.300 0.321 0.000 0.848 178 V CB 1.438 33.475 31.823 0.356 0.000 0.990 178 V HN 0.601 nan 8.190 nan 0.000 0.430 179 L N 4.983 126.421 121.223 0.358 0.000 2.334 179 L HA 0.834 5.174 4.340 0.000 0.000 0.273 179 L C -0.479 176.599 176.870 0.346 0.000 1.013 179 L CA -0.088 54.903 54.840 0.252 0.000 0.816 179 L CB 1.646 43.762 42.059 0.095 0.000 1.278 179 L HN 0.865 nan 8.230 nan 0.000 0.431 180 W N 0.570 121.913 121.300 0.072 0.000 3.042 180 W HA 0.892 5.553 4.660 0.001 0.000 0.342 180 W C -0.711 175.787 176.519 -0.035 0.000 1.240 180 W CA -1.216 56.140 57.345 0.018 0.000 1.166 180 W CB 1.197 30.741 29.460 0.140 0.000 1.469 180 W HN 0.635 nan 8.180 nan 0.000 0.579 181 G N 1.410 110.216 108.800 0.009 0.000 2.519 181 G HA2 0.703 4.663 3.960 0.000 0.000 0.307 181 G HA3 0.703 4.663 3.960 0.000 0.000 0.307 181 G C -1.959 172.819 174.900 -0.204 0.000 1.266 181 G CA -1.053 43.907 45.100 -0.233 0.000 0.970 181 G HN 0.450 nan 8.290 nan 0.000 0.481 182 I N 1.643 122.033 120.570 -0.299 0.000 2.355 182 I HA 0.249 4.419 4.170 0.000 0.000 0.288 182 I C -0.071 175.809 176.117 -0.394 0.000 0.999 182 I CA -0.844 60.247 61.300 -0.349 0.000 1.163 182 I CB 1.213 38.984 38.000 -0.382 0.000 1.316 182 I HN 0.552 nan 8.210 nan 0.000 0.454 183 H N 6.727 125.496 119.070 -0.502 0.000 2.620 183 H HA 0.247 4.803 4.556 0.000 0.000 0.313 183 H C -0.737 174.366 175.328 -0.375 0.000 1.075 183 H CA -0.273 55.524 56.048 -0.418 0.000 1.397 183 H CB 0.670 30.274 29.762 -0.263 0.000 1.446 183 H HN 0.471 nan 8.280 nan 0.000 0.493 184 H N 6.927 125.640 119.070 -0.594 0.000 2.683 184 H HA 0.200 4.756 4.556 -0.000 0.000 0.270 184 H C -2.333 172.709 175.328 -0.476 0.000 1.201 184 H CA -1.813 54.009 56.048 -0.376 0.000 1.277 184 H CB 1.039 30.714 29.762 -0.145 0.000 1.400 184 H HN 0.549 nan 8.280 nan 0.000 0.504 185 P HA -0.063 nan 4.420 nan 0.000 0.271 185 P C 1.175 178.513 177.300 0.064 0.000 1.244 185 P CA 0.098 63.156 63.100 -0.070 0.000 0.793 185 P CB 1.104 32.869 31.700 0.109 0.000 0.984 186 S N -0.390 115.390 115.700 0.133 0.000 2.362 186 S HA 0.011 4.481 4.470 0.000 0.000 0.221 186 S C 0.772 175.422 174.600 0.084 0.000 1.032 186 S CA 1.621 59.889 58.200 0.114 0.000 0.973 186 S CB -0.588 62.693 63.200 0.134 0.000 0.849 186 S HN 0.744 nan 8.310 nan 0.000 0.465 187 T N -2.567 112.038 114.554 0.085 0.000 2.804 187 T HA 0.566 4.916 4.350 0.000 0.000 0.290 187 T C 0.736 175.475 174.700 0.064 0.000 1.099 187 T CA -0.133 62.006 62.100 0.065 0.000 1.011 187 T CB 1.165 70.066 68.868 0.056 0.000 1.291 187 T HN -0.069 nan 8.240 nan 0.000 0.523 188 S N 0.127 115.858 115.700 0.051 0.000 2.383 188 S HA 0.024 4.494 4.470 0.000 0.000 0.227 188 S C 2.430 177.056 174.600 0.043 0.000 1.026 188 S CA 1.127 59.355 58.200 0.047 0.000 0.981 188 S CB -0.930 62.292 63.200 0.037 0.000 0.818 188 S HN 0.886 nan 8.310 nan 0.000 0.472 189 A N 1.721 124.563 122.820 0.036 0.000 1.877 189 A HA -0.181 4.139 4.320 0.000 0.000 0.216 189 A C 1.921 179.519 177.584 0.023 0.000 1.186 189 A CA 1.937 53.988 52.037 0.024 0.000 0.620 189 A CB -0.883 18.129 19.000 0.020 0.000 0.822 189 A HN 0.424 nan 8.150 nan 0.000 0.443 190 D N -1.198 119.230 120.400 0.046 0.000 2.178 190 D HA -0.174 4.466 4.640 0.000 0.000 0.201 190 D C 2.067 178.399 176.300 0.054 0.000 0.980 190 D CA 1.517 55.551 54.000 0.056 0.000 0.842 190 D CB -0.121 40.749 40.800 0.117 0.000 0.948 190 D HN 0.494 nan 8.370 nan 0.000 0.472 191 Q N 0.104 119.962 119.800 0.097 0.000 2.020 191 Q HA -0.184 4.157 4.340 0.000 0.000 0.202 191 Q C 2.055 178.103 176.000 0.081 0.000 0.982 191 Q CA 1.657 57.557 55.803 0.161 0.000 0.838 191 Q CB -0.419 28.403 28.738 0.140 0.000 0.899 191 Q HN 0.186 nan 8.270 nan 0.000 0.423 192 Q N -0.129 119.693 119.800 0.036 0.000 2.050 192 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 192 Q C 2.153 178.126 176.000 -0.045 0.000 0.980 192 Q CA 2.232 58.041 55.803 0.011 0.000 0.840 192 Q CB -0.423 28.322 28.738 0.012 0.000 0.898 192 Q HN 0.597 nan 8.270 nan 0.000 0.424 193 S N -0.478 115.177 115.700 -0.076 0.000 2.419 193 S HA -0.091 4.379 4.470 0.000 0.000 0.233 193 S C 2.072 176.534 174.600 -0.230 0.000 1.016 193 S CA 1.038 59.165 58.200 -0.121 0.000 0.974 193 S CB -0.300 62.838 63.200 -0.103 0.000 0.786 193 S HN 0.379 nan 8.310 nan 0.000 0.492 194 L N -1.582 119.412 121.223 -0.383 0.000 2.200 194 L HA 0.243 4.583 4.340 0.000 0.000 0.200 194 L C 1.672 178.119 176.870 -0.704 0.000 1.072 194 L CA 0.742 55.130 54.840 -0.754 0.000 0.787 194 L CB -0.110 41.173 42.059 -1.294 0.000 0.957 194 L HN 0.304 nan 8.230 nan 0.000 0.459 195 Y N -2.160 118.123 120.300 -0.028 0.000 2.471 195 Y HA 0.191 4.741 4.550 -0.000 0.000 0.249 195 Y C 1.602 177.488 175.900 -0.022 0.000 1.116 195 Y CA -0.094 57.964 58.100 -0.071 0.000 1.240 195 Y CB 0.259 38.538 38.460 -0.303 0.000 1.251 195 Y HN 0.037 nan 8.280 nan 0.000 0.527 196 Q N 0.780 120.627 119.800 0.079 0.000 2.171 196 Q HA -0.274 4.066 4.340 0.000 0.000 0.177 196 Q C -0.706 175.332 176.000 0.065 0.000 2.915 196 Q CA 2.144 57.985 55.803 0.065 0.000 0.195 196 Q CB -1.739 27.044 28.738 0.075 0.000 0.201 196 Q HN 0.468 nan 8.270 nan 0.000 0.378 197 N N 0.937 119.679 118.700 0.069 0.000 2.440 197 N HA 0.310 5.051 4.740 0.000 0.000 0.265 197 N C 0.640 176.167 175.510 0.029 0.000 1.239 197 N CA 0.886 53.960 53.050 0.040 0.000 0.909 197 N CB 0.819 39.318 38.487 0.020 0.000 1.066 197 N HN 0.561 nan 8.380 nan 0.000 0.474 198 A N 2.027 124.867 122.820 0.033 0.000 1.872 198 A HA -0.105 4.215 4.320 0.000 0.000 0.214 198 A C 0.683 178.283 177.584 0.026 0.000 1.187 198 A CA 1.019 53.077 52.037 0.034 0.000 0.614 198 A CB -0.093 18.927 19.000 0.034 0.000 0.826 198 A HN 0.627 nan 8.150 nan 0.000 0.442 199 D N 0.366 120.783 120.400 0.028 0.000 2.454 199 D HA 0.436 5.076 4.640 0.000 0.000 0.225 199 D C 0.060 176.384 176.300 0.039 0.000 1.081 199 D CA 0.259 54.281 54.000 0.036 0.000 0.864 199 D CB 0.584 41.411 40.800 0.046 0.000 1.040 199 D HN 0.382 nan 8.370 nan 0.000 0.517 200 T N 0.373 114.930 114.554 0.006 0.000 2.927 200 T HA 0.749 5.099 4.350 0.000 0.000 0.286 200 T C -0.533 174.200 174.700 0.054 0.000 1.040 200 T CA -0.825 61.250 62.100 -0.041 0.000 1.010 200 T CB 1.316 70.051 68.868 -0.221 0.000 1.177 200 T HN 0.361 nan 8.240 nan 0.000 0.546 201 Y N -1.876 118.397 120.300 -0.046 0.000 2.609 201 Y HA 0.741 5.291 4.550 0.001 0.000 0.336 201 Y C -2.091 173.824 175.900 0.025 0.000 1.129 201 Y CA -1.560 56.544 58.100 0.007 0.000 1.040 201 Y CB 0.924 39.407 38.460 0.037 0.000 1.310 201 Y HN 0.566 nan 8.280 nan 0.000 0.460 202 V N 3.615 123.635 119.914 0.176 0.000 2.588 202 V HA 0.518 4.638 4.120 0.000 0.000 0.304 202 V C -1.303 175.086 176.094 0.492 0.000 1.042 202 V CA -0.737 61.660 62.300 0.161 0.000 0.877 202 V CB 1.728 33.593 31.823 0.070 0.000 0.996 202 V HN 0.781 nan 8.190 nan 0.000 0.425 203 F N 4.614 124.741 119.950 0.294 0.000 2.520 203 F HA 0.856 5.383 4.527 0.001 0.000 0.322 203 F C -0.881 174.935 175.800 0.027 0.000 1.103 203 F CA -0.492 57.626 58.000 0.196 0.000 0.926 203 F CB 1.901 41.008 39.000 0.178 0.000 1.154 203 F HN 0.280 nan 8.300 nan 0.000 0.453 204 V N 4.250 123.434 119.914 -1.215 0.000 2.686 204 V HA 0.884 5.004 4.120 0.000 0.000 0.306 204 V C -0.384 175.021 176.094 -1.148 0.000 1.065 204 V CA -0.473 61.163 62.300 -1.108 0.000 0.894 204 V CB 1.613 32.774 31.823 -1.103 0.000 1.004 204 V HN 1.072 nan 8.190 nan 0.000 0.424 205 G N 2.056 110.446 108.800 -0.684 0.000 2.742 205 G HA2 0.734 4.694 3.960 0.000 0.000 0.296 205 G HA3 0.734 4.694 3.960 0.000 0.000 0.296 205 G C -0.753 174.120 174.900 -0.046 0.000 1.436 205 G CA 0.212 45.191 45.100 -0.202 0.000 0.928 205 G HN 0.994 nan 8.290 nan 0.000 0.520 206 S N -0.633 115.104 115.700 0.062 0.000 3.081 206 S HA 0.670 5.140 4.470 0.000 0.000 0.316 206 S C 1.131 175.785 174.600 0.089 0.000 1.089 206 S CA 0.330 58.576 58.200 0.077 0.000 0.897 206 S CB 1.202 64.460 63.200 0.097 0.000 1.358 206 S HN 0.524 nan 8.310 nan 0.000 0.678 207 S N 0.028 115.779 115.700 0.084 0.000 2.470 207 S HA 0.202 4.672 4.470 0.000 0.000 0.225 207 S C 1.684 176.324 174.600 0.068 0.000 1.006 207 S CA 0.433 58.674 58.200 0.067 0.000 0.934 207 S CB -0.296 62.938 63.200 0.058 0.000 0.778 207 S HN 0.591 nan 8.310 nan 0.000 0.517 208 R N -1.156 119.399 120.500 0.092 0.000 2.250 208 R HA 0.292 4.632 4.340 0.000 0.000 0.194 208 R C -0.187 176.179 176.300 0.110 0.000 0.927 208 R CA 0.106 56.261 56.100 0.093 0.000 1.052 208 R CB 0.315 30.680 30.300 0.109 0.000 1.055 208 R HN 0.320 nan 8.270 nan 0.000 0.537 209 Y N 0.019 120.320 120.300 0.002 0.000 2.387 209 Y HA 0.493 5.043 4.550 0.001 0.000 0.336 209 Y C -0.844 175.018 175.900 -0.064 0.000 1.067 209 Y CA -0.653 57.433 58.100 -0.023 0.000 1.114 209 Y CB 1.972 40.427 38.460 -0.009 0.000 1.208 209 Y HN -0.223 nan 8.280 nan 0.000 0.458 210 S N 6.018 121.376 115.700 -0.569 0.000 2.599 210 S HA 0.423 4.894 4.470 0.000 0.000 0.269 210 S C -1.891 172.374 174.600 -0.558 0.000 1.135 210 S CA -0.796 57.183 58.200 -0.368 0.000 1.027 210 S CB 0.322 63.505 63.200 -0.028 0.000 1.129 210 S HN 0.751 nan 8.310 nan 0.000 0.458 211 K N 3.140 123.165 120.400 -0.626 0.000 2.565 211 K HA 0.398 4.718 4.320 0.000 0.000 0.251 211 K C -1.557 174.604 176.600 -0.732 0.000 0.956 211 K CA -0.640 55.234 56.287 -0.688 0.000 0.809 211 K CB 1.554 33.511 32.500 -0.904 0.000 1.267 211 K HN 0.537 nan 8.250 nan 0.000 0.438 212 K N 4.188 124.352 120.400 -0.394 0.000 2.211 212 K HA 0.362 4.682 4.320 0.000 0.000 0.275 212 K C -1.319 175.052 176.600 -0.382 0.000 1.024 212 K CA -0.496 55.730 56.287 -0.102 0.000 0.887 212 K CB 0.535 33.091 32.500 0.094 0.000 1.084 212 K HN 0.317 nan 8.250 nan 0.000 0.463 213 F N 2.621 122.617 119.950 0.077 0.000 2.450 213 F HA 0.418 4.945 4.527 0.001 0.000 0.332 213 F C 0.049 175.891 175.800 0.069 0.000 1.093 213 F CA -0.897 57.127 58.000 0.041 0.000 1.003 213 F CB 1.630 40.612 39.000 -0.030 0.000 1.151 213 F HN 0.270 nan 8.300 nan 0.000 0.474 214 K N 4.039 124.582 120.400 0.237 0.000 2.545 214 K HA 0.448 4.768 4.320 0.000 0.000 0.252 214 K C -2.854 173.840 176.600 0.157 0.000 0.948 214 K CA -2.249 54.133 56.287 0.158 0.000 0.827 214 K CB 1.317 33.890 32.500 0.120 0.000 1.128 214 K HN 0.128 nan 8.250 nan 0.000 0.429 215 P HA 0.047 nan 4.420 nan 0.000 0.267 215 P C -1.082 176.323 177.300 0.175 0.000 1.205 215 P CA -0.023 63.083 63.100 0.010 0.000 0.765 215 P CB 0.649 32.242 31.700 -0.178 0.000 0.828 216 E N 2.826 123.255 120.200 0.380 0.000 2.042 216 E HA 0.273 4.623 4.350 0.000 0.000 0.260 216 E C -0.173 176.507 176.600 0.134 0.000 0.975 216 E CA -0.523 55.989 56.400 0.186 0.000 0.799 216 E CB 0.143 29.895 29.700 0.086 0.000 1.131 216 E HN 0.428 nan 8.360 nan 0.000 0.423 217 I N 3.006 123.628 120.570 0.088 0.000 2.452 217 I HA 0.257 4.428 4.170 0.000 0.000 0.287 217 I C 0.140 176.291 176.117 0.056 0.000 1.079 217 I CA 0.478 61.817 61.300 0.066 0.000 1.387 217 I CB 0.658 38.693 38.000 0.057 0.000 1.404 217 I HN 0.502 nan 8.210 nan 0.000 0.522 218 A N 6.557 129.411 122.820 0.055 0.000 2.586 218 A HA 0.526 4.847 4.320 0.000 0.000 0.296 218 A C -0.940 176.676 177.584 0.053 0.000 1.040 218 A CA -0.658 51.406 52.037 0.046 0.000 0.701 218 A CB 0.527 19.548 19.000 0.035 0.000 1.277 218 A HN 0.495 nan 8.150 nan 0.000 0.413 219 I N 2.069 122.668 120.570 0.048 0.000 2.379 219 I HA 0.289 4.459 4.170 0.000 0.000 0.290 219 I C 0.646 176.789 176.117 0.043 0.000 1.063 219 I CA 0.005 61.335 61.300 0.050 0.000 1.351 219 I CB 0.656 38.682 38.000 0.043 0.000 1.410 219 I HN 0.618 nan 8.210 nan 0.000 0.505 220 R N 7.159 127.688 120.500 0.049 0.000 2.596 220 R HA 0.476 4.817 4.340 0.000 0.000 0.267 220 R C -2.480 173.841 176.300 0.036 0.000 1.026 220 R CA -1.661 54.463 56.100 0.040 0.000 1.087 220 R CB 0.334 30.662 30.300 0.047 0.000 1.132 220 R HN 0.255 nan 8.270 nan 0.000 0.531 221 P HA -0.006 nan 4.420 nan 0.000 0.267 221 P C -1.058 176.256 177.300 0.023 0.000 1.205 221 P CA -0.079 63.035 63.100 0.023 0.000 0.765 221 P CB 0.447 32.159 31.700 0.019 0.000 0.828 222 K N 2.959 123.371 120.400 0.019 0.000 2.440 222 K HA 0.084 4.404 4.320 0.000 0.000 0.275 222 K C -0.858 175.744 176.600 0.003 0.000 1.082 222 K CA 0.374 56.669 56.287 0.012 0.000 1.135 222 K CB -0.254 32.253 32.500 0.011 0.000 0.864 222 K HN 0.199 nan 8.250 nan 0.000 0.479 223 V N 6.358 126.267 119.914 -0.008 0.000 2.483 223 V HA 0.296 4.416 4.120 0.000 0.000 0.297 223 V C 0.031 176.097 176.094 -0.045 0.000 1.027 223 V CA -0.879 61.412 62.300 -0.014 0.000 0.855 223 V CB 1.435 33.258 31.823 0.000 0.000 0.995 223 V HN 0.950 nan 8.190 nan 0.000 0.424 224 R N 3.034 123.513 120.500 -0.036 0.000 3.333 224 R HA -0.225 4.115 4.340 0.000 0.000 0.256 224 R C 0.301 176.562 176.300 -0.063 0.000 1.010 224 R CA 0.743 56.814 56.100 -0.047 0.000 0.680 224 R CB -1.334 28.931 30.300 -0.058 0.000 1.102 224 R HN 0.998 nan 8.270 nan 0.000 0.440 225 D N -1.367 119.011 120.400 -0.037 0.000 3.046 225 D HA -0.164 4.476 4.640 0.000 0.000 0.210 225 D C -0.534 175.749 176.300 -0.029 0.000 1.124 225 D CA 1.996 55.982 54.000 -0.023 0.000 0.986 225 D CB -0.143 40.651 40.800 -0.011 0.000 1.118 225 D HN 0.383 nan 8.370 nan 0.000 0.416 226 Q N -0.111 119.647 119.800 -0.069 0.000 2.293 226 Q HA 0.437 4.777 4.340 0.000 0.000 0.261 226 Q C 0.613 176.621 176.000 0.014 0.000 0.960 226 Q CA -0.123 55.643 55.803 -0.061 0.000 0.882 226 Q CB 1.446 30.003 28.738 -0.301 0.000 1.275 226 Q HN 0.312 nan 8.270 nan 0.000 0.445 227 E N 0.852 121.096 120.200 0.073 0.000 2.460 227 E HA 0.161 4.511 4.350 0.000 0.000 0.200 227 E C 0.614 177.291 176.600 0.129 0.000 1.011 227 E CA -0.009 56.440 56.400 0.082 0.000 0.912 227 E CB 0.778 30.521 29.700 0.073 0.000 0.953 227 E HN 0.673 nan 8.360 nan 0.000 0.494 228 G N 0.604 109.534 108.800 0.217 0.000 2.528 228 G HA2 0.416 4.376 3.960 0.000 0.000 0.289 228 G HA3 0.416 4.376 3.960 0.000 0.000 0.289 228 G C -0.140 175.003 174.900 0.405 0.000 1.192 228 G CA -0.476 44.811 45.100 0.312 0.000 0.921 228 G HN -0.114 nan 8.290 nan 0.000 0.512 229 R N -0.760 119.968 120.500 0.379 0.000 2.837 229 R HA 0.549 4.889 4.340 0.000 0.000 0.271 229 R C -1.150 175.337 176.300 0.311 0.000 0.993 229 R CA -0.926 55.400 56.100 0.376 0.000 0.931 229 R CB 2.110 32.502 30.300 0.154 0.000 1.206 229 R HN 0.576 nan 8.270 nan 0.000 0.474 230 M N 2.029 121.753 119.600 0.207 0.000 2.151 230 M HA 0.377 4.857 4.480 0.000 0.000 0.290 230 M C -1.442 174.558 176.300 -0.500 0.000 0.965 230 M CA -0.576 54.612 55.300 -0.186 0.000 0.930 230 M CB 1.446 33.807 32.600 -0.400 0.000 1.560 230 M HN 0.322 nan 8.290 nan 0.000 0.438 231 N N 3.340 121.804 118.700 -0.393 0.000 2.498 231 N HA 0.364 5.104 4.740 0.000 0.000 0.287 231 N C -1.807 173.170 175.510 -0.889 0.000 1.097 231 N CA 0.035 52.787 53.050 -0.497 0.000 0.973 231 N CB 0.826 39.261 38.487 -0.086 0.000 1.153 231 N HN 0.459 nan 8.380 nan 0.000 0.472 232 Y N 1.413 121.335 120.300 -0.630 0.000 2.330 232 Y HA 0.398 4.949 4.550 0.002 0.000 0.336 232 Y C -0.406 174.789 175.900 -1.175 0.000 1.036 232 Y CA -0.521 57.024 58.100 -0.926 0.000 1.125 232 Y CB 0.734 38.411 38.460 -1.304 0.000 1.194 232 Y HN 0.397 nan 8.280 nan 0.000 0.469 233 Y N 2.486 122.244 120.300 -0.904 0.000 2.536 233 Y HA 0.538 5.089 4.550 0.001 0.000 0.347 233 Y C -0.640 174.592 175.900 -1.114 0.000 1.000 233 Y CA -1.521 55.903 58.100 -1.128 0.000 1.051 233 Y CB 2.009 39.403 38.460 -1.777 0.000 1.259 233 Y HN 0.687 nan 8.280 nan 0.000 0.468 234 W N 0.554 121.442 121.300 -0.687 0.000 3.167 234 W HA 0.740 5.401 4.660 0.002 0.000 0.324 234 W C -2.098 174.411 176.519 -0.016 0.000 1.230 234 W CA -1.031 56.149 57.345 -0.274 0.000 1.184 234 W CB 1.586 31.039 29.460 -0.012 0.000 1.414 234 W HN 0.578 nan 8.180 nan 0.000 0.551 235 T N 1.701 116.456 114.554 0.335 0.000 2.889 235 T HA 0.577 4.927 4.350 0.000 0.000 0.315 235 T C -1.706 173.226 174.700 0.386 0.000 1.291 235 T CA -0.600 61.609 62.100 0.182 0.000 1.028 235 T CB 1.601 70.457 68.868 -0.019 0.000 1.235 235 T HN 0.446 nan 8.240 nan 0.000 0.491 236 L N 3.413 124.833 121.223 0.329 0.000 2.280 236 L HA 0.605 4.945 4.340 0.000 0.000 0.287 236 L C -0.353 176.657 176.870 0.233 0.000 1.023 236 L CA -0.932 54.097 54.840 0.316 0.000 0.819 236 L CB 1.754 44.006 42.059 0.321 0.000 1.212 236 L HN 0.379 nan 8.230 nan 0.000 0.420 237 V N 4.001 124.054 119.914 0.231 0.000 2.385 237 V HA 0.148 4.268 4.120 0.000 0.000 0.269 237 V C 0.376 176.576 176.094 0.177 0.000 1.043 237 V CA -0.863 61.558 62.300 0.201 0.000 0.906 237 V CB 0.885 32.851 31.823 0.238 0.000 0.995 237 V HN 0.617 nan 8.190 nan 0.000 0.467 238 E N 6.648 126.931 120.200 0.138 0.000 2.437 238 E HA 0.022 4.373 4.350 0.000 0.000 0.263 238 E C -1.541 175.115 176.600 0.093 0.000 1.030 238 E CA -1.636 54.830 56.400 0.109 0.000 0.934 238 E CB 0.180 29.932 29.700 0.088 0.000 0.943 238 E HN 0.358 nan 8.360 nan 0.000 0.444 239 P HA -0.200 nan 4.420 nan 0.000 0.220 239 P C 0.755 178.074 177.300 0.031 0.000 1.146 239 P CA 1.939 65.071 63.100 0.054 0.000 0.816 239 P CB 0.200 31.924 31.700 0.040 0.000 0.764 240 G N -2.945 105.873 108.800 0.029 0.000 4.008 240 G HA2 0.046 4.006 3.960 0.000 0.000 0.278 240 G HA3 0.046 4.006 3.960 0.000 0.000 0.278 240 G C -0.384 174.521 174.900 0.008 0.000 1.021 240 G CA -0.077 45.026 45.100 0.005 0.000 0.833 240 G HN 0.127 nan 8.290 nan 0.000 0.454 241 D N 0.909 121.331 120.400 0.036 0.000 2.354 241 D HA 0.371 5.011 4.640 0.000 0.000 0.247 241 D C -0.044 176.281 176.300 0.041 0.000 1.138 241 D CA -0.182 53.846 54.000 0.047 0.000 0.958 241 D CB 1.125 41.970 40.800 0.076 0.000 1.144 241 D HN -0.043 nan 8.370 nan 0.000 0.458 242 K N 1.818 122.248 120.400 0.049 0.000 2.156 242 K HA 0.497 4.817 4.320 0.000 0.000 0.254 242 K C -1.005 175.657 176.600 0.103 0.000 0.950 242 K CA -0.808 55.515 56.287 0.060 0.000 0.849 242 K CB 1.257 33.784 32.500 0.045 0.000 1.100 242 K HN 0.516 nan 8.250 nan 0.000 0.434 243 I N 2.597 123.264 120.570 0.162 0.000 2.418 243 I HA 0.264 4.434 4.170 0.000 0.000 0.287 243 I C -1.004 175.195 176.117 0.136 0.000 1.008 243 I CA -0.282 61.080 61.300 0.103 0.000 1.104 243 I CB 1.933 39.990 38.000 0.096 0.000 1.264 243 I HN 0.533 nan 8.210 nan 0.000 0.438 244 T N 7.051 121.586 114.554 -0.033 0.000 2.867 244 T HA 0.505 4.856 4.350 0.000 0.000 0.282 244 T C -0.818 173.732 174.700 -0.250 0.000 1.000 244 T CA -0.110 62.012 62.100 0.037 0.000 1.042 244 T CB 0.890 69.824 68.868 0.110 0.000 0.973 244 T HN 0.264 nan 8.240 nan 0.000 0.465 245 F N 1.712 121.680 119.950 0.031 0.000 2.445 245 F HA 0.417 4.945 4.527 0.001 0.000 0.348 245 F C 0.532 176.341 175.800 0.015 0.000 1.125 245 F CA -0.762 57.204 58.000 -0.058 0.000 0.983 245 F CB 1.473 40.407 39.000 -0.110 0.000 1.198 245 F HN 0.485 nan 8.300 nan 0.000 0.436 246 E N 2.603 122.914 120.200 0.184 0.000 2.222 246 E HA 0.865 5.216 4.350 0.000 0.000 0.267 246 E C -1.413 175.251 176.600 0.107 0.000 0.884 246 E CA -0.798 55.735 56.400 0.223 0.000 0.764 246 E CB 1.939 31.883 29.700 0.406 0.000 1.169 246 E HN 0.727 nan 8.360 nan 0.000 0.413 247 A N 1.714 124.500 122.820 -0.055 0.000 2.599 247 A HA 0.427 4.747 4.320 0.000 0.000 0.294 247 A C -0.238 177.211 177.584 -0.225 0.000 1.055 247 A CA -0.371 51.497 52.037 -0.282 0.000 0.683 247 A CB 1.456 20.363 19.000 -0.155 0.000 1.278 247 A HN 0.605 nan 8.150 nan 0.000 0.412 248 T N -1.912 112.388 114.554 -0.423 0.000 3.091 248 T HA 0.597 4.947 4.350 0.000 0.000 0.277 248 T C 0.658 175.028 174.700 -0.550 0.000 0.996 248 T CA 0.680 62.663 62.100 -0.195 0.000 0.897 248 T CB 0.073 68.816 68.868 -0.208 0.000 1.109 248 T HN 2.454 nan 8.240 nan 0.000 0.534 249 G N 0.924 109.219 108.800 -0.842 0.000 2.321 249 G HA2 0.370 4.330 3.960 0.000 0.000 0.298 249 G HA3 0.370 4.330 3.960 0.000 0.000 0.298 249 G C -0.896 173.400 174.900 -1.007 0.000 1.385 249 G CA -0.377 43.936 45.100 -1.312 0.000 0.856 249 G HN 0.076 nan 8.290 nan 0.000 0.584 250 N N -2.465 115.314 118.700 -1.535 0.000 2.708 250 N HA -0.186 4.554 4.740 0.000 0.000 0.251 250 N C -0.060 175.204 175.510 -0.410 0.000 1.123 250 N CA 1.278 53.805 53.050 -0.873 0.000 0.739 250 N CB -0.896 37.225 38.487 -0.611 0.000 1.113 250 N HN 0.960 nan 8.380 nan 0.000 0.561 251 L N 0.425 121.470 121.223 -0.296 0.000 2.264 251 L HA 0.448 4.788 4.340 0.000 0.000 0.287 251 L C -0.487 176.305 176.870 -0.130 0.000 1.039 251 L CA -0.850 53.883 54.840 -0.178 0.000 0.829 251 L CB 1.222 43.188 42.059 -0.156 0.000 1.211 251 L HN -0.029 nan 8.230 nan 0.000 0.427 252 V N 6.652 126.477 119.914 -0.149 0.000 2.338 252 V HA 0.168 4.288 4.120 0.000 0.000 0.255 252 V C 0.561 176.632 176.094 -0.039 0.000 1.082 252 V CA -0.356 61.873 62.300 -0.117 0.000 0.951 252 V CB 0.843 32.552 31.823 -0.190 0.000 1.102 252 V HN 0.567 nan 8.190 nan 0.000 0.489 253 V N 8.863 128.695 119.914 -0.137 0.000 2.686 253 V HA 0.269 4.389 4.120 0.000 0.000 0.295 253 V C -1.922 174.122 176.094 -0.083 0.000 1.055 253 V CA -1.618 60.531 62.300 -0.252 0.000 1.050 253 V CB 2.039 33.486 31.823 -0.626 0.000 0.984 253 V HN 0.704 nan 8.190 nan 0.000 0.482 254 P HA 0.246 nan 4.420 nan 0.000 0.271 254 P C -0.091 177.244 177.300 0.059 0.000 1.216 254 P CA 0.039 63.130 63.100 -0.015 0.000 0.771 254 P CB 0.658 32.296 31.700 -0.103 0.000 0.864 255 R N 2.376 122.872 120.500 -0.006 0.000 2.194 255 R HA 0.160 4.500 4.340 0.000 0.000 0.194 255 R C -0.243 175.799 176.300 -0.430 0.000 0.985 255 R CA 0.464 56.515 56.100 -0.081 0.000 1.104 255 R CB 0.322 30.654 30.300 0.053 0.000 1.092 255 R HN 0.410 nan 8.270 nan 0.000 0.555 256 Y N -0.109 119.992 120.300 -0.331 0.000 2.409 256 Y HA 0.619 5.170 4.550 0.002 0.000 0.343 256 Y C -0.111 175.224 175.900 -0.942 0.000 0.973 256 Y CA -0.780 56.949 58.100 -0.619 0.000 1.064 256 Y CB 2.235 40.407 38.460 -0.481 0.000 1.207 256 Y HN 0.136 nan 8.280 nan 0.000 0.452 257 A N 2.641 124.750 122.820 -1.185 0.000 2.437 257 A HA 0.923 5.243 4.320 0.000 0.000 0.288 257 A C -1.922 174.904 177.584 -1.263 0.000 1.201 257 A CA -0.726 50.616 52.037 -1.158 0.000 0.795 257 A CB 1.013 19.494 19.000 -0.866 0.000 1.359 257 A HN 0.578 nan 8.150 nan 0.000 0.435 258 F N -0.084 119.862 119.950 -0.008 0.000 2.539 258 F HA 0.611 5.138 4.527 -0.000 0.000 0.328 258 F C 0.571 176.530 175.800 0.266 0.000 1.148 258 F CA -0.590 57.505 58.000 0.159 0.000 0.940 258 F CB 1.828 40.875 39.000 0.079 0.000 1.194 258 F HN 0.645 nan 8.300 nan 0.000 0.438 259 A N 6.161 129.254 122.820 0.455 0.000 2.404 259 A HA 0.806 5.126 4.320 0.000 0.000 0.273 259 A C -0.244 177.468 177.584 0.212 0.000 1.144 259 A CA -0.190 52.008 52.037 0.268 0.000 0.806 259 A CB 0.083 19.151 19.000 0.113 0.000 1.080 259 A HN 0.893 nan 8.150 nan 0.000 0.509 260 M N 0.963 120.656 119.600 0.154 0.000 2.603 260 M HA 0.608 5.089 4.480 0.000 0.000 0.275 260 M C -1.390 174.935 176.300 0.041 0.000 1.226 260 M CA -0.451 54.898 55.300 0.082 0.000 0.870 260 M CB 1.782 34.434 32.600 0.086 0.000 1.716 260 M HN 0.426 nan 8.290 nan 0.000 0.482 261 E N 1.955 122.144 120.200 -0.018 0.000 2.145 261 E HA 0.426 4.776 4.350 0.000 0.000 0.262 261 E C -1.147 175.412 176.600 -0.068 0.000 0.883 261 E CA -0.813 55.572 56.400 -0.026 0.000 0.748 261 E CB 1.774 31.455 29.700 -0.032 0.000 1.140 261 E HN 0.533 nan 8.360 nan 0.000 0.417 262 R N 2.381 122.859 120.500 -0.036 0.000 2.442 262 R HA 0.167 4.507 4.340 0.000 0.000 0.291 262 R C -0.174 176.088 176.300 -0.064 0.000 1.069 262 R CA -0.320 55.746 56.100 -0.056 0.000 1.022 262 R CB 0.170 30.467 30.300 -0.004 0.000 0.976 262 R HN 0.262 nan 8.270 nan 0.000 0.443 263 N N 1.521 120.162 118.700 -0.099 0.000 2.439 263 N HA 0.175 4.915 4.740 0.000 0.000 0.249 263 N C 0.738 176.221 175.510 -0.045 0.000 1.003 263 N CA 0.594 53.597 53.050 -0.078 0.000 0.942 263 N CB 1.386 39.807 38.487 -0.110 0.000 1.115 263 N HN 0.706 nan 8.380 nan 0.000 0.505 264 A N 2.759 125.564 122.820 -0.025 0.000 1.742 264 A HA -0.214 4.106 4.320 0.000 0.000 0.355 264 A C 0.919 178.500 177.584 -0.006 0.000 5.205 264 A CA 2.151 54.181 52.037 -0.011 0.000 1.025 264 A CB -1.571 17.423 19.000 -0.010 0.000 0.587 264 A HN 0.926 nan 8.150 nan 0.000 0.479 265 G N -3.245 105.551 108.800 -0.007 0.000 2.717 265 G HA2 0.670 4.630 3.960 0.000 0.000 0.300 265 G HA3 0.670 4.630 3.960 0.000 0.000 0.300 265 G C -0.399 174.500 174.900 -0.000 0.000 1.424 265 G CA 0.618 45.717 45.100 -0.003 0.000 1.033 265 G HN 1.970 nan 8.290 nan 0.000 0.577 266 G N -0.560 108.255 108.800 0.025 0.000 2.721 266 G HA2 0.673 4.633 3.960 0.000 0.000 0.296 266 G HA3 0.673 4.633 3.960 0.000 0.000 0.296 266 G C -1.781 173.131 174.900 0.021 0.000 1.383 266 G CA -0.755 44.339 45.100 -0.010 0.000 0.788 266 G HN 0.734 nan 8.290 nan 0.000 0.500 267 I N 0.578 121.128 120.570 -0.033 0.000 2.382 267 I HA 0.401 4.571 4.170 0.000 0.000 0.286 267 I C -0.306 175.774 176.117 -0.062 0.000 1.002 267 I CA -0.320 60.950 61.300 -0.050 0.000 1.135 267 I CB 1.900 39.831 38.000 -0.115 0.000 1.288 267 I HN 0.237 nan 8.210 nan 0.000 0.448 268 I N 7.051 127.607 120.570 -0.023 0.000 2.304 268 I HA 0.335 4.506 4.170 0.000 0.000 0.291 268 I C -0.262 175.803 176.117 -0.086 0.000 1.018 268 I CA -0.359 60.904 61.300 -0.063 0.000 1.260 268 I CB 0.839 38.820 38.000 -0.031 0.000 1.390 268 I HN 0.400 nan 8.210 nan 0.000 0.475 269 I N 6.291 126.804 120.570 -0.094 0.000 2.291 269 I HA 0.254 4.424 4.170 0.000 0.000 0.290 269 I C 0.168 176.245 176.117 -0.067 0.000 1.050 269 I CA 0.289 61.535 61.300 -0.090 0.000 1.245 269 I CB 0.832 38.786 38.000 -0.077 0.000 1.405 269 I HN 0.496 nan 8.210 nan 0.000 0.478 270 S N 3.803 119.468 115.700 -0.058 0.000 2.543 270 S HA 0.263 4.733 4.470 0.000 0.000 0.274 270 S C -0.320 174.286 174.600 0.010 0.000 1.149 270 S CA -0.674 57.511 58.200 -0.026 0.000 0.866 270 S CB 1.622 64.803 63.200 -0.031 0.000 1.111 270 S HN 0.555 nan 8.310 nan 0.000 0.457 271 D N 1.847 122.256 120.400 0.016 0.000 2.328 271 D HA 0.155 4.795 4.640 0.000 0.000 0.226 271 D C 0.055 176.377 176.300 0.036 0.000 1.066 271 D CA 0.474 54.493 54.000 0.032 0.000 0.861 271 D CB 0.200 41.011 40.800 0.017 0.000 0.912 271 D HN 0.510 nan 8.370 nan 0.000 0.521 272 T N 3.836 118.410 114.554 0.035 0.000 2.817 272 T HA 0.146 4.496 4.350 0.000 0.000 0.295 272 T C -2.198 172.527 174.700 0.042 0.000 0.958 272 T CA -1.020 61.098 62.100 0.030 0.000 1.157 272 T CB 1.303 70.176 68.868 0.008 0.000 0.898 272 T HN 0.080 nan 8.240 nan 0.000 0.536 273 P HA 0.143 nan 4.420 nan 0.000 0.271 273 P C -0.077 177.229 177.300 0.010 0.000 1.216 273 P CA -0.438 62.651 63.100 -0.019 0.000 0.776 273 P CB 0.692 32.375 31.700 -0.027 0.000 0.881 274 V N 3.931 123.823 119.914 -0.036 0.000 2.530 274 V HA 0.230 4.350 4.120 0.000 0.000 0.282 274 V C -0.439 175.700 176.094 0.075 0.000 1.048 274 V CA 0.225 62.528 62.300 0.005 0.000 0.997 274 V CB -0.107 31.666 31.823 -0.085 0.000 0.987 274 V HN 0.690 nan 8.190 nan 0.000 0.477 275 H N 3.950 123.009 119.070 -0.019 0.000 2.895 275 H HA 0.400 4.956 4.556 -0.001 0.000 0.373 275 H C -0.449 174.876 175.328 -0.005 0.000 1.174 275 H CA -0.741 55.299 56.048 -0.014 0.000 1.144 275 H CB 1.881 31.643 29.762 -0.000 0.000 1.793 275 H HN 0.691 nan 8.280 nan 0.000 0.551 276 D N 3.242 123.184 120.400 -0.764 0.000 2.600 276 D HA 0.122 4.763 4.640 0.000 0.000 0.226 276 D C -0.677 175.386 176.300 -0.395 0.000 1.119 276 D CA 0.177 53.891 54.000 -0.477 0.000 1.051 276 D CB -0.818 39.750 40.800 -0.387 0.000 1.106 276 D HN 0.457 nan 8.370 nan 0.000 0.491 277 c N 1.493 120.005 118.600 -0.147 0.000 2.994 277 c HA 0.696 5.266 4.570 0.000 0.000 0.304 277 c C -0.092 174.009 174.090 0.019 0.000 1.273 277 c CA -1.333 54.995 56.329 -0.001 0.000 1.537 277 c CB 0.844 43.433 42.510 0.132 0.000 2.001 277 c HN 0.456 nan 8.230 nan 0.000 0.471 278 N N -0.097 118.620 118.700 0.029 0.000 2.370 278 N HA 0.765 5.505 4.740 0.000 0.000 0.303 278 N C -0.886 174.648 175.510 0.040 0.000 1.103 278 N CA 0.286 53.356 53.050 0.033 0.000 0.848 278 N CB 1.951 40.450 38.487 0.020 0.000 1.235 278 N HN 1.054 nan 8.380 nan 0.000 0.496 279 T N 0.057 114.636 114.554 0.041 0.000 2.889 279 T HA 0.376 4.726 4.350 0.000 0.000 0.315 279 T C 0.097 174.808 174.700 0.018 0.000 1.291 279 T CA -0.455 61.663 62.100 0.030 0.000 1.028 279 T CB 1.038 69.925 68.868 0.033 0.000 1.235 279 T HN 0.521 nan 8.240 nan 0.000 0.491 280 T N 0.722 115.280 114.554 0.007 0.000 3.037 280 T HA 0.236 4.586 4.350 0.000 0.000 0.252 280 T C 0.570 175.259 174.700 -0.019 0.000 1.073 280 T CA 0.091 62.189 62.100 -0.003 0.000 1.091 280 T CB -0.005 68.861 68.868 -0.004 0.000 0.935 280 T HN 0.611 nan 8.240 nan 0.000 0.488 281 c N 2.353 120.939 118.600 -0.024 0.000 2.481 281 c HA 0.712 5.283 4.570 0.000 0.000 0.324 281 c C -1.468 172.580 174.090 -0.069 0.000 1.170 281 c CA -0.701 55.601 56.329 -0.046 0.000 1.361 281 c CB 0.921 43.417 42.510 -0.022 0.000 1.977 281 c HN 0.338 nan 8.230 nan 0.000 0.459 282 Q N 3.025 122.738 119.800 -0.144 0.000 2.333 282 Q HA 0.680 5.020 4.340 0.000 0.000 0.267 282 Q C -0.476 175.384 176.000 -0.232 0.000 1.012 282 Q CA 0.158 55.837 55.803 -0.207 0.000 0.824 282 Q CB 1.920 30.422 28.738 -0.395 0.000 1.290 282 Q HN 0.795 nan 8.270 nan 0.000 0.449 283 T N 5.412 119.843 114.554 -0.204 0.000 2.895 283 T HA 0.376 4.726 4.350 0.000 0.000 0.283 283 T C -2.024 172.485 174.700 -0.318 0.000 1.014 283 T CA -1.626 60.320 62.100 -0.257 0.000 1.037 283 T CB 1.414 70.189 68.868 -0.155 0.000 1.006 283 T HN 0.463 nan 8.240 nan 0.000 0.468 284 P HA -0.052 nan 4.420 nan 0.000 0.228 284 P C 0.826 177.996 177.300 -0.216 0.000 1.151 284 P CA 0.909 63.802 63.100 -0.346 0.000 0.770 284 P CB 0.101 31.515 31.700 -0.477 0.000 0.786 285 K N -2.173 118.078 120.400 -0.250 0.000 2.447 285 K HA 0.482 4.802 4.320 0.000 0.000 0.205 285 K C 0.294 176.646 176.600 -0.413 0.000 1.059 285 K CA -0.095 56.030 56.287 -0.271 0.000 1.065 285 K CB 0.659 33.019 32.500 -0.235 0.000 0.885 285 K HN 0.015 nan 8.250 nan 0.000 0.545 286 G N 0.466 109.103 108.800 -0.272 0.000 2.352 286 G HA2 0.360 4.320 3.960 0.000 0.000 0.303 286 G HA3 0.360 4.320 3.960 0.000 0.000 0.303 286 G C -1.534 173.353 174.900 -0.022 0.000 1.593 286 G CA -0.561 44.493 45.100 -0.077 0.000 0.963 286 G HN 0.277 nan 8.290 nan 0.000 0.685 287 A N 0.472 123.322 122.820 0.050 0.000 2.351 287 A HA 0.826 5.146 4.320 0.000 0.000 0.257 287 A C 0.597 178.223 177.584 0.070 0.000 1.087 287 A CA 0.106 52.166 52.037 0.037 0.000 0.798 287 A CB 0.156 19.187 19.000 0.051 0.000 1.033 287 A HN 1.917 nan 8.150 nan 0.000 0.488 288 I N -0.550 120.048 120.570 0.046 0.000 2.689 288 I HA 0.439 4.609 4.170 0.000 0.000 0.299 288 I C -0.466 175.674 176.117 0.037 0.000 1.059 288 I CA -1.084 60.252 61.300 0.060 0.000 1.055 288 I CB 1.899 39.945 38.000 0.077 0.000 1.243 288 I HN 0.519 nan 8.210 nan 0.000 0.425 289 N N 2.955 121.677 118.700 0.037 0.000 2.453 289 N HA 0.116 4.856 4.740 0.000 0.000 0.253 289 N C 0.524 176.042 175.510 0.014 0.000 1.252 289 N CA 0.367 53.431 53.050 0.022 0.000 0.917 289 N CB 1.051 39.550 38.487 0.020 0.000 1.117 289 N HN 0.864 nan 8.380 nan 0.000 0.442 290 T N -3.834 110.721 114.554 0.001 0.000 3.228 290 T HA 0.112 4.462 4.350 0.000 0.000 0.278 290 T C 1.091 175.776 174.700 -0.026 0.000 1.014 290 T CA -0.512 61.581 62.100 -0.013 0.000 0.904 290 T CB -0.288 68.570 68.868 -0.015 0.000 1.110 290 T HN 0.356 nan 8.240 nan 0.000 0.541 291 S N 1.640 117.329 115.700 -0.019 0.000 2.423 291 S HA 0.189 4.659 4.470 0.000 0.000 0.231 291 S C 0.713 175.287 174.600 -0.043 0.000 1.014 291 S CA 0.142 58.327 58.200 -0.025 0.000 0.965 291 S CB -0.426 62.767 63.200 -0.013 0.000 0.785 291 S HN 0.544 nan 8.310 nan 0.000 0.495 292 L N 2.199 123.395 121.223 -0.045 0.000 2.322 292 L HA 0.338 4.678 4.340 0.000 0.000 0.279 292 L C -1.441 175.330 176.870 -0.166 0.000 1.036 292 L CA -2.301 52.494 54.840 -0.075 0.000 0.807 292 L CB 1.116 43.164 42.059 -0.018 0.000 1.226 292 L HN -0.096 nan 8.230 nan 0.000 0.433 293 P HA -0.059 nan 4.420 nan 0.000 0.223 293 P C -0.270 176.556 177.300 -0.790 0.000 1.151 293 P CA 1.229 63.924 63.100 -0.676 0.000 0.787 293 P CB 0.188 31.231 31.700 -1.095 0.000 0.788 294 F N -0.134 119.818 119.950 0.005 0.000 2.593 294 F HA 0.567 5.094 4.527 -0.000 0.000 0.320 294 F C 0.115 175.922 175.800 0.011 0.000 1.060 294 F CA -1.060 56.940 58.000 0.000 0.000 0.940 294 F CB 1.262 40.247 39.000 -0.026 0.000 1.268 294 F HN -0.267 nan 8.300 nan 0.000 0.475 295 Q N -0.077 119.856 119.800 0.220 0.000 2.391 295 Q HA 0.421 4.761 4.340 0.000 0.000 0.279 295 Q C -1.117 174.949 176.000 0.110 0.000 1.028 295 Q CA -0.867 55.032 55.803 0.160 0.000 0.836 295 Q CB 1.674 30.514 28.738 0.169 0.000 1.414 295 Q HN 0.482 nan 8.270 nan 0.000 0.397 296 N N 2.392 121.146 118.700 0.090 0.000 2.200 296 N HA 0.110 4.850 4.740 0.000 0.000 0.224 296 N C 0.259 175.944 175.510 0.292 0.000 1.179 296 N CA -0.059 53.004 53.050 0.022 0.000 0.877 296 N CB 0.179 38.621 38.487 -0.076 0.000 1.072 296 N HN 0.661 nan 8.380 nan 0.000 0.519 297 I N -0.003 120.758 120.570 0.319 0.000 2.090 297 I HA -0.093 4.077 4.170 0.000 0.000 0.236 297 I C 0.388 176.670 176.117 0.275 0.000 1.064 297 I CA 1.413 62.885 61.300 0.287 0.000 1.324 297 I CB -0.857 37.293 38.000 0.250 0.000 1.044 297 I HN 0.278 nan 8.210 nan 0.000 0.399 298 H N 0.691 119.824 119.070 0.106 0.000 3.086 298 H HA 0.196 4.752 4.556 -0.000 0.000 0.353 298 H C -2.092 172.871 175.328 -0.608 0.000 1.134 298 H CA -1.106 54.816 56.048 -0.210 0.000 1.248 298 H CB 3.070 32.737 29.762 -0.159 0.000 1.878 298 H HN -0.196 nan 8.280 nan 0.000 0.527 299 P HA -0.001 nan 4.420 nan 0.000 0.219 299 P C 0.517 177.694 177.300 -0.205 0.000 1.150 299 P CA 0.725 63.267 63.100 -0.931 0.000 0.814 299 P CB 0.922 32.119 31.700 -0.839 0.000 0.787 300 I N 1.677 122.281 120.570 0.056 0.000 2.269 300 I HA 0.125 4.295 4.170 0.000 0.000 0.293 300 I C 0.728 176.748 176.117 -0.163 0.000 1.106 300 I CA -0.090 61.188 61.300 -0.036 0.000 1.248 300 I CB 0.296 38.282 38.000 -0.022 0.000 1.444 300 I HN -0.045 nan 8.210 nan 0.000 0.497 301 T N 3.628 118.108 114.554 -0.123 0.000 2.942 301 T HA 0.795 5.145 4.350 0.000 0.000 0.289 301 T C -0.334 174.275 174.700 -0.151 0.000 1.044 301 T CA -0.813 61.196 62.100 -0.151 0.000 1.023 301 T CB 2.031 70.852 68.868 -0.078 0.000 1.123 301 T HN 0.194 nan 8.240 nan 0.000 0.512 302 I N 1.024 121.475 120.570 -0.198 0.000 2.465 302 I HA 0.717 4.887 4.170 0.000 0.000 0.291 302 I C 0.752 176.776 176.117 -0.155 0.000 1.014 302 I CA -0.421 60.766 61.300 -0.188 0.000 1.093 302 I CB 1.436 39.268 38.000 -0.280 0.000 1.267 302 I HN 1.253 nan 8.210 nan 0.000 0.431 303 G N 4.641 113.384 108.800 -0.093 0.000 2.315 303 G HA2 -0.050 3.910 3.960 0.000 0.000 0.296 303 G HA3 -0.050 3.910 3.960 0.000 0.000 0.296 303 G C -1.343 173.534 174.900 -0.038 0.000 1.289 303 G CA -0.987 44.076 45.100 -0.062 0.000 0.996 303 G HN 0.556 nan 8.290 nan 0.000 0.487 304 K N 0.085 120.469 120.400 -0.027 0.000 2.231 304 K HA 0.575 4.895 4.320 0.000 0.000 0.275 304 K C -0.499 176.089 176.600 -0.020 0.000 1.105 304 K CA -0.310 55.965 56.287 -0.020 0.000 0.931 304 K CB -0.148 32.343 32.500 -0.016 0.000 1.296 304 K HN 0.612 nan 8.250 nan 0.000 0.446 305 c N 4.473 123.063 118.600 -0.015 0.000 2.493 305 c HA 0.548 5.118 4.570 0.000 0.000 0.326 305 c C -2.159 171.933 174.090 0.002 0.000 1.200 305 c CA -1.728 54.597 56.329 -0.006 0.000 1.739 305 c CB 1.009 43.516 42.510 -0.004 0.000 2.300 305 c HN 0.689 nan 8.230 nan 0.000 0.500 306 P HA 0.168 nan 4.420 nan 0.000 0.272 306 P C -0.787 176.560 177.300 0.079 0.000 1.223 306 P CA -0.228 62.874 63.100 0.004 0.000 0.784 306 P CB 0.405 32.110 31.700 0.009 0.000 0.923 307 K N 2.107 122.567 120.400 0.101 0.000 2.412 307 K HA 0.061 4.381 4.320 0.000 0.000 0.284 307 K C -0.121 176.639 176.600 0.266 0.000 1.046 307 K CA -0.086 56.318 56.287 0.194 0.000 0.999 307 K CB -0.292 32.347 32.500 0.232 0.000 0.941 307 K HN 0.492 nan 8.250 nan 0.000 0.474 308 Y N 3.423 123.789 120.300 0.110 0.000 2.620 308 Y HA 0.095 4.645 4.550 0.001 0.000 0.330 308 Y C 0.058 176.003 175.900 0.075 0.000 1.186 308 Y CA -0.178 57.976 58.100 0.090 0.000 1.467 308 Y CB 0.450 38.947 38.460 0.061 0.000 1.262 308 Y HN 0.312 nan 8.280 nan 0.000 0.550 309 V N 3.552 123.095 119.914 -0.618 0.000 2.962 309 V HA 0.497 4.617 4.120 0.000 0.000 0.313 309 V C -0.109 175.536 176.094 -0.747 0.000 1.099 309 V CA -1.366 60.622 62.300 -0.520 0.000 0.971 309 V CB 2.240 33.862 31.823 -0.335 0.000 1.028 309 V HN 0.750 nan 8.190 nan 0.000 0.430 310 K N 0.973 121.109 120.400 -0.441 0.000 2.469 310 K HA 0.327 4.647 4.320 0.000 0.000 0.201 310 K C 0.439 176.917 176.600 -0.202 0.000 1.028 310 K CA -0.066 56.041 56.287 -0.300 0.000 1.170 310 K CB 0.191 32.603 32.500 -0.146 0.000 0.874 310 K HN 0.808 nan 8.250 nan 0.000 0.507 311 S N 0.103 115.668 115.700 -0.225 0.000 2.576 311 S HA 0.005 4.475 4.470 0.000 0.000 0.276 311 S C 1.341 175.874 174.600 -0.112 0.000 1.339 311 S CA -0.301 57.802 58.200 -0.161 0.000 1.039 311 S CB 1.450 64.537 63.200 -0.187 0.000 0.902 311 S HN 0.402 nan 8.310 nan 0.000 0.516 312 T N -0.617 113.891 114.554 -0.077 0.000 3.000 312 T HA 0.337 4.687 4.350 0.000 0.000 0.248 312 T C -0.028 174.651 174.700 -0.034 0.000 1.034 312 T CA 0.071 62.143 62.100 -0.046 0.000 1.060 312 T CB 0.019 68.866 68.868 -0.035 0.000 0.983 312 T HN 0.383 nan 8.240 nan 0.000 0.482 313 K N 0.312 120.687 120.400 -0.042 0.000 2.550 313 K HA 0.641 4.961 4.320 0.000 0.000 0.252 313 K C -1.687 174.889 176.600 -0.039 0.000 0.943 313 K CA -0.332 55.938 56.287 -0.028 0.000 0.806 313 K CB 2.629 35.116 32.500 -0.021 0.000 1.289 313 K HN 0.043 nan 8.250 nan 0.000 0.435 314 L N 2.613 123.825 121.223 -0.017 0.000 2.551 314 L HA 0.414 4.754 4.340 0.000 0.000 0.248 314 L C -0.593 176.290 176.870 0.022 0.000 1.509 314 L CA -0.379 54.452 54.840 -0.014 0.000 0.842 314 L CB 1.005 43.050 42.059 -0.022 0.000 1.087 314 L HN 0.340 nan 8.230 nan 0.000 0.512 315 R N 1.530 122.037 120.500 0.010 0.000 2.221 315 R HA 0.468 4.809 4.340 0.000 0.000 0.327 315 R C -0.912 175.400 176.300 0.021 0.000 1.033 315 R CA -0.641 55.471 56.100 0.020 0.000 0.887 315 R CB 1.150 31.458 30.300 0.013 0.000 1.057 315 R HN 0.232 nan 8.270 nan 0.000 0.455 316 L N 4.082 125.325 121.223 0.033 0.000 2.265 316 L HA 0.459 4.799 4.340 0.000 0.000 0.289 316 L C -0.408 176.481 176.870 0.032 0.000 1.033 316 L CA -0.030 54.829 54.840 0.033 0.000 0.814 316 L CB 1.413 43.498 42.059 0.044 0.000 1.203 316 L HN 0.748 nan 8.230 nan 0.000 0.423 317 A N 3.042 125.879 122.820 0.028 0.000 2.462 317 A HA 0.458 4.778 4.320 0.000 0.000 0.243 317 A C 0.974 178.582 177.584 0.039 0.000 1.076 317 A CA 0.463 52.520 52.037 0.034 0.000 0.773 317 A CB 0.131 19.146 19.000 0.025 0.000 1.010 317 A HN 0.933 nan 8.150 nan 0.000 0.493 318 T N 0.309 114.900 114.554 0.060 0.000 3.098 318 T HA 0.372 4.722 4.350 0.000 0.000 0.246 318 T C 1.227 175.970 174.700 0.072 0.000 0.983 318 T CA 0.716 62.849 62.100 0.054 0.000 1.094 318 T CB -0.729 68.167 68.868 0.046 0.000 1.035 318 T HN 1.022 nan 8.240 nan 0.000 0.456 319 G N 2.240 111.134 108.800 0.157 0.000 2.485 319 G HA2 0.569 4.529 3.960 0.000 0.000 0.260 319 G HA3 0.569 4.529 3.960 0.000 0.000 0.260 319 G C -0.096 174.876 174.900 0.121 0.000 1.459 319 G CA -0.368 44.872 45.100 0.234 0.000 1.060 319 G HN 0.697 nan 8.290 nan 0.000 0.546 320 L N -2.713 118.583 121.223 0.123 0.000 2.464 320 L HA 0.690 5.030 4.340 0.000 0.000 0.264 320 L C 0.776 177.666 176.870 0.033 0.000 1.062 320 L CA -1.294 53.571 54.840 0.043 0.000 0.935 320 L CB 0.650 42.707 42.059 -0.003 0.000 1.603 320 L HN 0.368 nan 8.230 nan 0.000 0.528 321 R N 1.228 121.724 120.500 -0.007 0.000 2.442 321 R HA 0.099 4.439 4.340 0.000 0.000 0.291 321 R C -0.629 175.703 176.300 0.054 0.000 1.069 321 R CA -0.239 55.867 56.100 0.010 0.000 1.022 321 R CB 0.231 30.527 30.300 -0.006 0.000 0.976 321 R HN 0.698 nan 8.270 nan 0.000 0.443 322 N N 5.265 123.989 118.700 0.041 0.000 2.439 322 N HA 0.104 4.844 4.740 0.000 0.000 0.243 322 N C -0.871 174.665 175.510 0.042 0.000 1.088 322 N CA -0.228 52.844 53.050 0.037 0.000 0.940 322 N CB 0.298 38.779 38.487 -0.010 0.000 1.180 322 N HN 0.497 nan 8.380 nan 0.000 0.505 323 I N 4.794 125.416 120.570 0.087 0.000 2.523 323 I HA 0.293 4.463 4.170 0.000 0.000 0.281 323 I C -1.454 174.672 176.117 0.015 0.000 1.126 323 I CA -1.535 59.807 61.300 0.070 0.000 1.187 323 I CB 1.177 39.253 38.000 0.127 0.000 1.478 323 I HN 0.315 nan 8.210 nan 0.000 0.522 324 P HA 0.000 nan 4.420 nan 0.000 0.241 324 P C 0.687 177.965 177.300 -0.037 0.000 1.191 324 P CA 0.317 63.391 63.100 -0.043 0.000 0.771 324 P CB -0.065 31.605 31.700 -0.049 0.000 0.929 325 S N 0.000 115.687 115.700 -0.021 0.000 2.498 325 S HA 0.000 4.470 4.470 0.000 0.000 0.327 325 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 325 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517