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_I 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 -0.001 0.000 0.688 12 T N -1.296 113.257 114.554 -0.002 0.000 2.906 12 T HA 0.809 5.159 4.350 0.000 0.000 0.295 12 T C -0.920 173.779 174.700 -0.001 0.000 1.061 12 T CA -0.832 61.267 62.100 -0.002 0.000 1.000 12 T CB 1.730 70.595 68.868 -0.004 0.000 1.103 12 T HN 0.315 nan 8.240 nan 0.000 0.486 13 L N 1.414 122.637 121.223 -0.000 0.000 2.439 13 L HA 0.717 5.057 4.340 0.000 0.000 0.270 13 L C -1.395 175.476 176.870 0.001 0.000 0.972 13 L CA -0.312 54.529 54.840 0.001 0.000 0.836 13 L CB 1.176 43.237 42.059 0.004 0.000 1.255 13 L HN 1.036 nan 8.230 nan 0.000 0.404 14 C N 4.805 124.105 119.300 -0.000 0.000 2.455 14 C HA 0.669 5.129 4.460 0.000 0.000 0.320 14 C C -0.170 174.821 174.990 0.003 0.000 1.226 14 C CA -0.912 58.105 59.018 -0.002 0.000 1.569 14 C CB 1.172 28.904 27.740 -0.013 0.000 2.200 14 C HN 0.576 nan 8.230 nan 0.000 0.491 15 I N 2.452 123.029 120.570 0.012 0.000 2.412 15 I HA 0.774 4.944 4.170 0.000 0.000 0.296 15 I C 0.730 176.864 176.117 0.029 0.000 0.987 15 I CA 0.694 62.011 61.300 0.028 0.000 1.180 15 I CB 1.339 39.363 38.000 0.041 0.000 1.340 15 I HN 0.909 nan 8.210 nan 0.000 0.455 16 G N 3.971 112.793 108.800 0.037 0.000 2.645 16 G HA2 0.626 4.587 3.960 0.000 0.000 0.292 16 G HA3 0.626 4.587 3.960 0.000 0.000 0.292 16 G C -1.909 173.053 174.900 0.103 0.000 1.415 16 G CA -0.587 44.510 45.100 -0.005 0.000 0.785 16 G HN 0.420 nan 8.290 nan 0.000 0.483 17 Y N -1.594 118.730 120.300 0.039 0.000 2.549 17 Y HA 0.783 5.334 4.550 0.000 0.000 0.339 17 Y C 0.177 176.129 175.900 0.088 0.000 1.053 17 Y CA -1.614 56.526 58.100 0.067 0.000 1.105 17 Y CB 0.795 39.291 38.460 0.059 0.000 1.258 17 Y HN 0.773 nan 8.280 nan 0.000 0.478 18 H N 0.984 120.172 119.070 0.196 0.000 2.771 18 H HA 0.615 5.171 4.556 0.000 0.000 0.364 18 H C -1.044 174.365 175.328 0.135 0.000 1.133 18 H CA 0.418 56.541 56.048 0.124 0.000 1.423 18 H CB 0.630 30.476 29.762 0.141 0.000 1.425 18 H HN 1.011 nan 8.280 nan 0.000 0.606 19 A N 4.177 126.645 122.820 -0.586 0.000 2.520 19 A HA 0.508 4.828 4.320 0.000 0.000 0.298 19 A C -1.218 176.060 177.584 -0.509 0.000 1.051 19 A CA -0.608 51.216 52.037 -0.354 0.000 0.690 19 A CB 1.273 20.163 19.000 -0.185 0.000 1.281 19 A HN 0.986 nan 8.150 nan 0.000 0.402 20 N N 0.170 118.727 118.700 -0.239 0.000 2.902 20 N HA 0.346 5.086 4.740 0.000 0.000 0.268 20 N C -0.481 174.982 175.510 -0.078 0.000 1.450 20 N CA -0.936 52.029 53.050 -0.142 0.000 0.819 20 N CB 0.472 38.941 38.487 -0.029 0.000 1.540 20 N HN 0.191 nan 8.380 nan 0.000 0.545 21 N N -0.824 117.843 118.700 -0.053 0.000 2.515 21 N HA 0.020 4.760 4.740 0.000 0.000 0.191 21 N C -0.416 175.071 175.510 -0.039 0.000 1.182 21 N CA 0.248 53.274 53.050 -0.040 0.000 0.879 21 N CB -0.255 38.215 38.487 -0.029 0.000 0.984 21 N HN 0.533 nan 8.380 nan 0.000 0.453 22 S N 0.126 115.794 115.700 -0.054 0.000 2.533 22 S HA 0.091 4.561 4.470 0.000 0.000 0.282 22 S C 1.262 175.840 174.600 -0.036 0.000 1.304 22 S CA -0.064 58.102 58.200 -0.057 0.000 1.063 22 S CB 0.423 63.562 63.200 -0.101 0.000 0.881 22 S HN 0.477 nan 8.310 nan 0.000 0.493 23 T N 0.068 114.606 114.554 -0.027 0.000 3.085 23 T HA 0.192 4.543 4.350 0.000 0.000 0.264 23 T C -0.366 174.327 174.700 -0.013 0.000 1.019 23 T CA -0.608 61.482 62.100 -0.017 0.000 0.910 23 T CB -0.459 68.401 68.868 -0.014 0.000 1.059 23 T HN 0.618 nan 8.240 nan 0.000 0.542 24 D N 2.976 123.367 120.400 -0.015 0.000 2.401 24 D HA 0.349 4.989 4.640 0.000 0.000 0.254 24 D C 0.479 176.777 176.300 -0.002 0.000 1.192 24 D CA -0.236 53.760 54.000 -0.007 0.000 0.885 24 D CB 0.704 41.501 40.800 -0.005 0.000 1.147 24 D HN 0.388 nan 8.370 nan 0.000 0.478 25 T N -1.250 113.303 114.554 -0.001 0.000 2.945 25 T HA 0.671 5.021 4.350 0.000 0.000 0.286 25 T C 0.134 174.836 174.700 0.002 0.000 1.025 25 T CA -0.939 61.161 62.100 0.001 0.000 1.039 25 T CB 1.459 70.326 68.868 -0.002 0.000 1.068 25 T HN 0.612 nan 8.240 nan 0.000 0.497 26 V N -1.547 118.369 119.914 0.002 0.000 3.007 26 V HA 0.729 4.850 4.120 0.000 0.000 0.311 26 V C -1.631 174.461 176.094 -0.003 0.000 1.120 26 V CA -1.159 61.141 62.300 0.001 0.000 0.980 26 V CB 2.123 33.950 31.823 0.006 0.000 1.033 26 V HN 0.883 nan 8.190 nan 0.000 0.429 27 D N 2.222 122.618 120.400 -0.007 0.000 2.163 27 D HA 0.696 5.336 4.640 0.000 0.000 0.248 27 D C 0.399 176.693 176.300 -0.011 0.000 1.035 27 D CA 0.123 54.116 54.000 -0.011 0.000 0.872 27 D CB 2.062 42.852 40.800 -0.015 0.000 1.183 27 D HN 1.092 nan 8.370 nan 0.000 0.445 28 T N -2.659 111.889 114.554 -0.011 0.000 2.841 28 T HA 0.300 4.650 4.350 0.000 0.000 0.276 28 T C 0.915 175.607 174.700 -0.014 0.000 1.003 28 T CA -0.684 61.408 62.100 -0.012 0.000 0.995 28 T CB 0.957 69.819 68.868 -0.010 0.000 1.260 28 T HN 0.014 nan 8.240 nan 0.000 0.581 29 V N 0.154 120.059 119.914 -0.014 0.000 2.667 29 V HA 0.127 4.247 4.120 0.000 0.000 0.252 29 V C 1.998 178.084 176.094 -0.013 0.000 1.065 29 V CA 1.450 63.741 62.300 -0.015 0.000 1.083 29 V CB -0.883 30.932 31.823 -0.014 0.000 0.692 29 V HN 0.753 nan 8.190 nan 0.000 0.468 30 L N -1.038 120.178 121.223 -0.012 0.000 2.408 30 L HA 0.331 4.671 4.340 0.000 0.000 0.215 30 L C 0.945 177.809 176.870 -0.010 0.000 1.081 30 L CA 0.377 55.210 54.840 -0.011 0.000 0.840 30 L CB 0.290 42.343 42.059 -0.011 0.000 1.002 30 L HN 0.277 nan 8.230 nan 0.000 0.468 31 E N -0.009 120.185 120.200 -0.010 0.000 2.356 31 E HA 0.317 4.667 4.350 0.000 0.000 0.275 31 E C -1.087 175.508 176.600 -0.009 0.000 0.904 31 E CA -0.714 55.681 56.400 -0.009 0.000 0.757 31 E CB 1.973 31.668 29.700 -0.008 0.000 1.232 31 E HN -0.183 nan 8.360 nan 0.000 0.442 32 K N 1.980 122.375 120.400 -0.009 0.000 2.139 32 K HA 0.337 4.657 4.320 0.000 0.000 0.243 32 K C -0.359 176.237 176.600 -0.007 0.000 0.983 32 K CA -0.711 55.570 56.287 -0.009 0.000 0.890 32 K CB 0.687 33.181 32.500 -0.010 0.000 1.090 32 K HN 0.616 nan 8.250 nan 0.000 0.445 33 N N -0.480 118.216 118.700 -0.007 0.000 2.707 33 N HA -0.169 4.572 4.740 0.000 0.000 0.253 33 N C -0.598 174.910 175.510 -0.003 0.000 0.998 33 N CA 0.447 53.494 53.050 -0.005 0.000 0.751 33 N CB -1.686 36.798 38.487 -0.005 0.000 0.920 33 N HN 0.217 nan 8.380 nan 0.000 0.539 34 V N 0.952 120.865 119.914 -0.002 0.000 2.455 34 V HA 0.090 4.211 4.120 0.000 0.000 0.273 34 V C 1.034 177.130 176.094 0.004 0.000 1.045 34 V CA -0.163 62.138 62.300 0.001 0.000 0.976 34 V CB 1.189 33.011 31.823 -0.001 0.000 0.993 34 V HN 0.263 nan 8.190 nan 0.000 0.475 35 T N 5.667 120.224 114.554 0.006 0.000 2.779 35 T HA 0.400 4.751 4.350 0.000 0.000 0.296 35 T C 0.034 174.743 174.700 0.014 0.000 0.938 35 T CA -0.257 61.847 62.100 0.007 0.000 1.119 35 T CB 0.901 69.772 68.868 0.004 0.000 0.891 35 T HN 0.677 nan 8.240 nan 0.000 0.526 36 V N 1.068 120.991 119.914 0.016 0.000 2.881 36 V HA 0.594 4.714 4.120 0.000 0.000 0.316 36 V C 1.396 177.506 176.094 0.026 0.000 1.070 36 V CA -0.523 61.797 62.300 0.033 0.000 0.976 36 V CB 1.172 33.020 31.823 0.041 0.000 1.038 36 V HN 0.888 nan 8.190 nan 0.000 0.446 37 T N -0.258 114.337 114.554 0.069 0.000 2.777 37 T HA 0.015 4.366 4.350 0.000 0.000 0.266 37 T C 0.541 175.104 174.700 -0.229 0.000 1.040 37 T CA 1.534 63.653 62.100 0.033 0.000 1.141 37 T CB -0.542 68.504 68.868 0.297 0.000 0.868 37 T HN 0.899 nan 8.240 nan 0.000 0.444 38 H N 0.050 119.153 119.070 0.056 0.000 2.996 38 H HA 0.683 5.240 4.556 0.000 0.000 0.368 38 H C -0.790 174.551 175.328 0.021 0.000 1.185 38 H CA -0.412 55.656 56.048 0.033 0.000 1.160 38 H CB 2.193 31.966 29.762 0.018 0.000 1.820 38 H HN 0.438 nan 8.280 nan 0.000 0.547 39 S N 0.681 116.458 115.700 0.129 0.000 2.565 39 S HA 0.689 5.160 4.470 0.000 0.000 0.269 39 S C -1.156 173.480 174.600 0.061 0.000 1.153 39 S CA -0.676 57.570 58.200 0.076 0.000 0.835 39 S CB 1.200 64.429 63.200 0.048 0.000 1.122 39 S HN 0.861 nan 8.310 nan 0.000 0.462 40 V N -0.064 119.877 119.914 0.046 0.000 2.656 40 V HA 0.783 4.903 4.120 0.000 0.000 0.307 40 V C -0.748 175.367 176.094 0.035 0.000 1.051 40 V CA -0.792 61.530 62.300 0.037 0.000 0.893 40 V CB 1.456 33.297 31.823 0.030 0.000 0.999 40 V HN 0.975 nan 8.190 nan 0.000 0.426 41 N N 3.141 121.861 118.700 0.032 0.000 2.434 41 N HA 0.481 5.222 4.740 0.000 0.000 0.272 41 N C 0.344 175.882 175.510 0.047 0.000 1.040 41 N CA -0.562 52.510 53.050 0.037 0.000 0.956 41 N CB 1.352 39.857 38.487 0.030 0.000 1.108 41 N HN 0.842 nan 8.380 nan 0.000 0.481 42 L N 1.974 123.242 121.223 0.074 0.000 2.591 42 L HA 0.234 4.574 4.340 0.000 0.000 0.228 42 L C 0.141 177.097 176.870 0.144 0.000 1.133 42 L CA -0.013 54.893 54.840 0.111 0.000 0.880 42 L CB -0.066 42.111 42.059 0.196 0.000 1.033 42 L HN 0.421 nan 8.230 nan 0.000 0.450 43 L N 0.627 121.916 121.223 0.109 0.000 2.280 43 L HA 0.363 4.703 4.340 0.000 0.000 0.287 43 L C -0.057 176.855 176.870 0.070 0.000 1.023 43 L CA -0.379 54.526 54.840 0.109 0.000 0.819 43 L CB 1.169 43.272 42.059 0.073 0.000 1.212 43 L HN -0.128 nan 8.230 nan 0.000 0.420 44 E N 2.508 122.750 120.200 0.071 0.000 2.217 44 E HA 0.184 4.535 4.350 0.000 0.000 0.279 44 E C -0.370 176.272 176.600 0.071 0.000 1.068 44 E CA 0.093 56.527 56.400 0.058 0.000 0.882 44 E CB 0.649 30.381 29.700 0.053 0.000 1.039 44 E HN 0.625 nan 8.360 nan 0.000 0.418 45 D N 3.203 123.637 120.400 0.058 0.000 2.469 45 D HA 0.122 4.763 4.640 0.000 0.000 0.215 45 D C -0.427 175.909 176.300 0.060 0.000 1.154 45 D CA -0.217 53.822 54.000 0.064 0.000 0.832 45 D CB 0.129 40.953 40.800 0.040 0.000 1.008 45 D HN 0.154 nan 8.370 nan 0.000 0.506 46 K N 0.223 120.652 120.400 0.048 0.000 2.324 46 K HA 0.497 4.818 4.320 0.000 0.000 0.253 46 K C -0.979 175.649 176.600 0.046 0.000 0.932 46 K CA -0.788 55.495 56.287 -0.007 0.000 0.799 46 K CB 1.632 34.111 32.500 -0.034 0.000 1.154 46 K HN 0.225 nan 8.250 nan 0.000 0.425 47 H N -0.892 118.185 119.070 0.010 0.000 2.865 47 H HA 0.289 4.845 4.556 0.000 0.000 0.372 47 H C 0.168 175.487 175.328 -0.016 0.000 1.173 47 H CA -1.087 54.962 56.048 0.001 0.000 1.147 47 H CB 0.873 30.640 29.762 0.009 0.000 1.805 47 H HN 0.540 nan 8.280 nan 0.000 0.553 48 N N 0.622 119.376 118.700 0.091 0.000 2.467 48 N HA 0.048 4.789 4.740 0.000 0.000 0.184 48 N C 1.153 176.686 175.510 0.038 0.000 1.106 48 N CA 0.448 53.500 53.050 0.003 0.000 0.892 48 N CB -0.217 38.258 38.487 -0.021 0.000 0.969 48 N HN 1.179 nan 8.380 nan 0.000 0.454 49 G N -0.342 108.639 108.800 0.301 0.000 2.249 49 G HA2 -0.323 3.638 3.960 0.000 0.000 0.273 49 G HA3 -0.323 3.638 3.960 0.000 0.000 0.273 49 G C -0.449 174.490 174.900 0.065 0.000 1.036 49 G CA 0.679 45.935 45.100 0.260 0.000 0.824 49 G HN 0.575 nan 8.290 nan 0.000 0.504 50 K N -1.195 119.221 120.400 0.027 0.000 2.482 50 K HA 0.715 5.036 4.320 0.000 0.000 0.257 50 K C -0.021 176.608 176.600 0.049 0.000 0.969 50 K CA -0.944 55.340 56.287 -0.003 0.000 0.842 50 K CB 1.794 34.204 32.500 -0.150 0.000 1.359 50 K HN 0.079 nan 8.250 nan 0.000 0.441 51 L N 2.433 123.719 121.223 0.105 0.000 2.255 51 L HA 0.421 4.761 4.340 0.000 0.000 0.289 51 L C -0.575 176.402 176.870 0.179 0.000 1.046 51 L CA -0.768 54.165 54.840 0.154 0.000 0.816 51 L CB 0.581 42.751 42.059 0.185 0.000 1.197 51 L HN 0.645 nan 8.230 nan 0.000 0.427 52 c N 1.575 120.291 118.600 0.193 0.000 2.656 52 c HA 0.441 5.012 4.570 0.000 0.000 0.404 52 c C 0.366 174.569 174.090 0.187 0.000 1.423 52 c CA -1.243 55.179 56.329 0.156 0.000 1.784 52 c CB 1.521 44.093 42.510 0.103 0.000 2.093 52 c HN 0.650 nan 8.230 nan 0.000 0.492 53 K N 0.833 121.304 120.400 0.118 0.000 2.298 53 K HA 0.291 4.612 4.320 0.000 0.000 0.280 53 K C -0.294 176.391 176.600 0.141 0.000 1.032 53 K CA 0.020 56.370 56.287 0.104 0.000 0.958 53 K CB 0.392 32.925 32.500 0.055 0.000 0.978 53 K HN 0.477 nan 8.250 nan 0.000 0.472 54 L N 3.403 124.736 121.223 0.183 0.000 3.001 54 L HA 0.075 4.415 4.340 0.000 0.000 0.234 54 L C 1.352 178.274 176.870 0.087 0.000 1.321 54 L CA 0.017 54.948 54.840 0.153 0.000 1.138 54 L CB -0.474 41.719 42.059 0.223 0.000 1.503 54 L HN 1.070 nan 8.230 nan 0.000 0.487 55 G N 0.426 109.247 108.800 0.035 0.000 5.267 55 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 55 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 55 G C 0.677 175.593 174.900 0.027 0.000 1.029 55 G CA 0.551 45.668 45.100 0.028 0.000 0.536 55 G HN 0.303 nan 8.290 nan 0.000 0.880 56 V N 0.644 120.578 119.914 0.034 0.000 2.350 56 V HA 0.658 4.778 4.120 0.000 0.000 0.276 56 V C 0.694 176.801 176.094 0.021 0.000 1.028 56 V CA -0.926 61.391 62.300 0.029 0.000 0.860 56 V CB 0.918 32.758 31.823 0.027 0.000 0.990 56 V HN 0.453 nan 8.190 nan 0.000 0.453 57 A N 8.678 131.497 122.820 -0.001 0.000 2.425 57 A HA 0.639 4.960 4.320 0.000 0.000 0.249 57 A C -1.855 175.647 177.584 -0.137 0.000 1.084 57 A CA -1.061 50.944 52.037 -0.053 0.000 0.781 57 A CB -0.005 18.968 19.000 -0.046 0.000 1.019 57 A HN 0.665 nan 8.150 nan 0.000 0.490 58 P HA 0.252 nan 4.420 nan 0.000 0.275 58 P C -0.731 176.330 177.300 -0.398 0.000 1.266 58 P CA -0.415 62.325 63.100 -0.599 0.000 0.793 58 P CB 0.599 31.494 31.700 -1.342 0.000 1.074 59 L N 1.503 122.391 121.223 -0.559 0.000 2.255 59 L HA 0.350 4.690 4.340 0.000 0.000 0.289 59 L C -0.304 176.194 176.870 -0.619 0.000 1.046 59 L CA -0.463 53.908 54.840 -0.782 0.000 0.816 59 L CB -0.237 40.802 42.059 -1.701 0.000 1.197 59 L HN 0.384 nan 8.230 nan 0.000 0.427 60 H N 4.934 123.691 119.070 -0.521 0.000 2.597 60 H HA 0.515 5.072 4.556 0.002 0.000 0.303 60 H C -1.003 174.081 175.328 -0.407 0.000 1.057 60 H CA -0.588 55.227 56.048 -0.388 0.000 1.261 60 H CB 0.676 30.283 29.762 -0.257 0.000 1.397 60 H HN 0.667 nan 8.280 nan 0.000 0.461 61 L N 4.638 125.446 121.223 -0.692 0.000 2.395 61 L HA 0.336 4.676 4.340 0.000 0.000 0.269 61 L C 1.378 177.992 176.870 -0.428 0.000 1.133 61 L CA -0.000 54.530 54.840 -0.517 0.000 0.812 61 L CB 1.234 43.017 42.059 -0.460 0.000 1.125 61 L HN 0.834 nan 8.230 nan 0.000 0.452 62 G N 1.270 109.967 108.800 -0.172 0.000 2.908 62 G HA2 0.018 3.978 3.960 0.000 0.000 0.188 62 G HA3 0.018 3.978 3.960 0.000 0.000 0.188 62 G C 0.923 175.787 174.900 -0.060 0.000 1.903 62 G CA -0.202 44.865 45.100 -0.055 0.000 0.883 62 G HN 0.665 nan 8.290 nan 0.000 0.515 63 K N -0.587 119.802 120.400 -0.018 0.000 2.439 63 K HA 0.076 4.397 4.320 0.000 0.000 0.197 63 K C 0.503 177.093 176.600 -0.016 0.000 1.041 63 K CA -0.032 56.250 56.287 -0.009 0.000 0.970 63 K CB -0.195 32.311 32.500 0.010 0.000 0.773 63 K HN 0.187 nan 8.250 nan 0.000 0.479 64 c N 2.071 120.658 118.600 -0.023 0.000 2.362 64 c HA 0.275 4.845 4.570 0.000 0.000 0.363 64 c C 0.432 174.499 174.090 -0.038 0.000 1.220 64 c CA -1.315 55.012 56.329 -0.004 0.000 2.379 64 c CB 0.568 43.110 42.510 0.053 0.000 2.351 64 c HN 0.495 nan 8.230 nan 0.000 0.582 65 N N 0.163 118.865 118.700 0.004 0.000 2.531 65 N HA 0.410 5.150 4.740 0.000 0.000 0.290 65 N C 0.633 176.184 175.510 0.069 0.000 1.257 65 N CA -0.923 52.131 53.050 0.007 0.000 0.863 65 N CB 0.198 38.711 38.487 0.043 0.000 1.320 65 N HN 0.363 nan 8.380 nan 0.000 0.538 66 I N -0.145 120.472 120.570 0.078 0.000 2.145 66 I HA -0.307 3.863 4.170 0.000 0.000 0.244 66 I C 2.264 178.477 176.117 0.160 0.000 1.075 66 I CA 1.995 63.380 61.300 0.141 0.000 1.332 66 I CB -1.991 35.997 38.000 -0.019 0.000 1.033 66 I HN 0.754 nan 8.210 nan 0.000 0.410 67 A N 1.251 124.138 122.820 0.111 0.000 1.849 67 A HA -0.174 4.146 4.320 0.000 0.000 0.217 67 A C 2.567 180.128 177.584 -0.039 0.000 1.202 67 A CA 2.443 54.424 52.037 -0.093 0.000 0.629 67 A CB -1.551 17.217 19.000 -0.388 0.000 0.834 67 A HN 0.436 nan 8.150 nan 0.000 0.447 68 G N -1.689 107.107 108.800 -0.007 0.000 2.476 68 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 68 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 68 G C 1.390 176.313 174.900 0.038 0.000 1.164 68 G CA 1.333 46.451 45.100 0.031 0.000 0.768 68 G HN 0.733 nan 8.290 nan 0.000 0.560 69 W N 1.009 122.255 121.300 -0.091 0.000 2.332 69 W HA -0.070 4.591 4.660 0.002 0.000 0.321 69 W C 2.176 178.619 176.519 -0.127 0.000 1.219 69 W CA 1.550 58.821 57.345 -0.123 0.000 1.277 69 W CB -0.693 28.654 29.460 -0.188 0.000 1.161 69 W HN 0.160 nan 8.180 nan 0.000 0.476 70 I N 0.696 120.947 120.570 -0.530 0.000 2.361 70 I HA -0.244 3.926 4.170 0.000 0.000 0.251 70 I C 2.262 178.156 176.117 -0.372 0.000 1.133 70 I CA 1.651 62.500 61.300 -0.750 0.000 1.413 70 I CB -0.614 37.101 38.000 -0.476 0.000 1.073 70 I HN 0.087 nan 8.210 nan 0.000 0.424 71 L N -0.113 120.950 121.223 -0.267 0.000 2.240 71 L HA 0.168 4.508 4.340 0.000 0.000 0.211 71 L C 1.483 178.252 176.870 -0.168 0.000 1.106 71 L CA 0.733 55.375 54.840 -0.330 0.000 0.793 71 L CB -0.605 40.979 42.059 -0.792 0.000 0.927 71 L HN 0.448 nan 8.230 nan 0.000 0.446 72 G N 0.871 109.604 108.800 -0.111 0.000 2.207 72 G HA2 -0.252 3.709 3.960 0.000 0.000 0.216 72 G HA3 -0.252 3.709 3.960 0.000 0.000 0.216 72 G C 0.036 174.972 174.900 0.060 0.000 1.053 72 G CA -0.106 44.972 45.100 -0.036 0.000 0.764 72 G HN 0.354 nan 8.290 nan 0.000 0.495 73 N N 0.665 119.438 118.700 0.121 0.000 2.292 73 N HA 0.078 4.818 4.740 0.000 0.000 0.258 73 N C -0.314 175.209 175.510 0.022 0.000 1.261 73 N CA -0.397 52.707 53.050 0.089 0.000 0.845 73 N CB 0.982 39.527 38.487 0.097 0.000 1.064 73 N HN 0.096 nan 8.380 nan 0.000 0.471 74 P HA -0.153 nan 4.420 nan 0.000 0.217 74 P C 0.516 177.889 177.300 0.122 0.000 1.148 74 P CA 1.278 64.386 63.100 0.013 0.000 0.834 74 P CB 0.263 32.007 31.700 0.074 0.000 0.783 75 E N -1.524 118.742 120.200 0.110 0.000 2.482 75 E HA -0.026 4.325 4.350 0.000 0.000 0.196 75 E C 0.598 177.244 176.600 0.078 0.000 1.047 75 E CA 0.281 56.740 56.400 0.098 0.000 0.869 75 E CB -0.686 29.051 29.700 0.062 0.000 0.836 75 E HN 0.294 nan 8.360 nan 0.000 0.520 76 c N 0.618 119.262 118.600 0.072 0.000 2.422 76 c HA 0.223 4.794 4.570 0.000 0.000 0.364 76 c C 2.103 176.242 174.090 0.081 0.000 1.251 76 c CA -0.776 55.606 56.329 0.088 0.000 2.441 76 c CB 1.305 43.882 42.510 0.113 0.000 2.393 76 c HN 0.241 nan 8.230 nan 0.000 0.606 77 E N 0.892 121.157 120.200 0.109 0.000 2.028 77 E HA -0.076 4.275 4.350 0.000 0.000 0.190 77 E C 1.976 178.615 176.600 0.065 0.000 0.984 77 E CA 2.346 58.794 56.400 0.081 0.000 0.800 77 E CB -0.156 29.582 29.700 0.063 0.000 0.758 77 E HN 0.965 nan 8.360 nan 0.000 0.448 78 S N -2.086 113.672 115.700 0.096 0.000 2.115 78 S HA -0.328 4.143 4.470 0.000 0.000 0.227 78 S C 1.245 175.878 174.600 0.055 0.000 1.127 78 S CA 1.740 59.967 58.200 0.046 0.000 1.645 78 S CB -1.605 61.564 63.200 -0.051 0.000 2.159 78 S HN 0.189 nan 8.310 nan 0.000 0.584 79 L N 2.222 123.471 121.223 0.045 0.000 2.463 79 L HA 0.377 4.718 4.340 0.000 0.000 0.219 79 L C 2.233 179.129 176.870 0.043 0.000 1.088 79 L CA 1.234 56.097 54.840 0.039 0.000 0.849 79 L CB 0.115 42.188 42.059 0.022 0.000 1.012 79 L HN 0.734 nan 8.230 nan 0.000 0.468 80 S N -1.662 114.060 115.700 0.037 0.000 2.685 80 S HA -0.011 4.459 4.470 0.000 0.000 0.240 80 S C 1.600 176.195 174.600 -0.009 0.000 0.967 80 S CA 0.329 58.532 58.200 0.005 0.000 1.009 80 S CB -0.720 62.468 63.200 -0.019 0.000 0.776 80 S HN 0.473 nan 8.310 nan 0.000 0.467 81 T N -1.163 113.433 114.554 0.071 0.000 2.857 81 T HA 0.370 4.720 4.350 0.000 0.000 0.266 81 T C 1.554 176.331 174.700 0.129 0.000 1.048 81 T CA 0.722 62.900 62.100 0.130 0.000 1.139 81 T CB -1.078 67.958 68.868 0.280 0.000 0.874 81 T HN 1.345 nan 8.240 nan 0.000 0.455 82 A N 1.793 124.695 122.820 0.136 0.000 5.584 82 A HA -0.163 4.157 4.320 0.000 0.000 0.303 82 A C 1.158 178.903 177.584 0.268 0.000 1.923 82 A CA 1.543 53.676 52.037 0.161 0.000 0.717 82 A CB -2.182 16.885 19.000 0.112 0.000 1.281 82 A HN 1.948 nan 8.150 nan 0.000 0.379 83 S N -0.220 115.574 115.700 0.156 0.000 2.540 83 S HA 0.310 4.780 4.470 0.000 0.000 0.272 83 S C -0.062 174.679 174.600 0.236 0.000 1.357 83 S CA 1.581 59.789 58.200 0.012 0.000 1.011 83 S CB -0.228 62.925 63.200 -0.079 0.000 0.852 83 S HN 2.298 nan 8.310 nan 0.000 0.535 84 W N -0.849 120.411 121.300 -0.067 0.000 3.146 84 W HA 0.613 5.274 4.660 0.001 0.000 0.319 84 W C 0.346 176.807 176.519 -0.098 0.000 1.258 84 W CA -0.254 57.018 57.345 -0.122 0.000 1.189 84 W CB 0.442 29.785 29.460 -0.195 0.000 1.412 84 W HN 0.666 nan 8.180 nan 0.000 0.567 85 S N -0.077 115.700 115.700 0.128 0.000 2.470 85 S HA 0.306 4.776 4.470 0.000 0.000 0.222 85 S C 0.001 174.761 174.600 0.267 0.000 1.024 85 S CA 1.131 59.407 58.200 0.126 0.000 0.931 85 S CB -0.419 62.875 63.200 0.157 0.000 0.791 85 S HN 0.972 nan 8.310 nan 0.000 0.513 86 Y N -1.205 119.208 120.300 0.189 0.000 2.788 86 Y HA 0.734 5.284 4.550 -0.000 0.000 0.335 86 Y C -1.653 174.292 175.900 0.076 0.000 1.287 86 Y CA -1.990 56.185 58.100 0.125 0.000 1.068 86 Y CB 0.563 39.035 38.460 0.020 0.000 1.340 86 Y HN -0.036 nan 8.280 nan 0.000 0.449 87 I N 2.403 123.039 120.570 0.110 0.000 2.404 87 I HA 0.587 4.758 4.170 0.000 0.000 0.293 87 I C -1.022 175.046 176.117 -0.081 0.000 0.992 87 I CA -1.326 59.868 61.300 -0.176 0.000 1.149 87 I CB 1.970 39.809 38.000 -0.269 0.000 1.315 87 I HN 0.435 nan 8.210 nan 0.000 0.446 88 V N 5.845 125.630 119.914 -0.215 0.000 2.459 88 V HA 0.447 4.567 4.120 0.000 0.000 0.295 88 V C 0.009 175.893 176.094 -0.349 0.000 1.029 88 V CA -0.451 61.762 62.300 -0.145 0.000 0.874 88 V CB 1.482 33.316 31.823 0.019 0.000 0.985 88 V HN 0.796 nan 8.190 nan 0.000 0.438 89 E N 4.986 125.035 120.200 -0.252 0.000 2.646 89 E HA 0.475 4.825 4.350 0.000 0.000 0.181 89 E C -2.248 174.249 176.600 -0.173 0.000 0.715 89 E CA -1.438 54.806 56.400 -0.260 0.000 1.031 89 E CB 1.478 31.072 29.700 -0.177 0.000 1.878 89 E HN 0.395 nan 8.360 nan 0.000 0.370 90 P HA 0.297 nan 4.420 nan 0.000 0.291 90 P C 0.040 177.331 177.300 -0.015 0.000 1.388 90 P CA 0.259 63.346 63.100 -0.021 0.000 1.061 90 P CB 0.702 32.395 31.700 -0.012 0.000 1.534 91 S N -1.449 114.242 115.700 -0.015 0.000 2.559 91 S HA 0.088 4.559 4.470 0.000 0.000 0.226 91 S C 0.762 175.354 174.600 -0.014 0.000 1.000 91 S CA -0.025 58.169 58.200 -0.009 0.000 0.948 91 S CB -0.262 62.936 63.200 -0.003 0.000 0.870 91 S HN -0.032 nan 8.310 nan 0.000 0.497 92 S N 3.475 119.159 115.700 -0.028 0.000 2.964 92 S HA -0.071 4.399 4.470 0.000 0.000 0.356 92 S C 1.042 175.633 174.600 -0.015 0.000 1.118 92 S CA 0.078 58.258 58.200 -0.034 0.000 1.581 92 S CB -0.189 62.974 63.200 -0.062 0.000 1.227 92 S HN 0.463 nan 8.310 nan 0.000 0.594 93 D N 3.507 123.903 120.400 -0.006 0.000 2.197 93 D HA -0.042 4.599 4.640 0.000 0.000 0.212 93 D C -0.092 176.212 176.300 0.007 0.000 0.963 93 D CA 0.398 54.399 54.000 0.002 0.000 0.864 93 D CB 0.095 40.897 40.800 0.003 0.000 1.009 93 D HN 0.485 nan 8.370 nan 0.000 0.479 94 N N 0.236 118.941 118.700 0.010 0.000 2.423 94 N HA 0.264 5.005 4.740 0.000 0.000 0.275 94 N C 0.263 175.789 175.510 0.026 0.000 1.283 94 N CA -0.075 52.987 53.050 0.019 0.000 0.932 94 N CB 1.380 39.882 38.487 0.024 0.000 1.185 94 N HN 0.190 nan 8.380 nan 0.000 0.483 95 G N 0.337 109.154 108.800 0.029 0.000 3.324 95 G HA2 0.146 4.106 3.960 0.000 0.000 0.188 95 G HA3 0.146 4.106 3.960 0.000 0.000 0.188 95 G C -0.485 174.449 174.900 0.056 0.000 1.384 95 G CA -0.464 44.649 45.100 0.022 0.000 0.841 95 G HN 0.418 nan 8.290 nan 0.000 0.758 96 T N 0.279 114.842 114.554 0.015 0.000 3.185 96 T HA 0.266 4.617 4.350 0.000 0.000 0.287 96 T C 1.644 176.448 174.700 0.172 0.000 1.051 96 T CA 0.267 62.407 62.100 0.067 0.000 1.051 96 T CB -0.364 68.473 68.868 -0.053 0.000 1.034 96 T HN 0.809 nan 8.240 nan 0.000 0.685 97 c N 1.557 120.254 118.600 0.162 0.000 2.425 97 c HA 0.077 4.647 4.570 0.000 0.000 0.277 97 c C 1.152 175.313 174.090 0.119 0.000 1.280 97 c CA -0.614 55.752 56.329 0.061 0.000 1.744 97 c CB -1.695 40.780 42.510 -0.059 0.000 1.989 97 c HN 0.773 nan 8.230 nan 0.000 0.491 98 Y N 4.781 125.182 120.300 0.169 0.000 2.365 98 Y HA 0.447 4.997 4.550 0.000 0.000 0.340 98 Y C -1.952 174.100 175.900 0.253 0.000 1.016 98 Y CA -2.811 55.424 58.100 0.224 0.000 1.196 98 Y CB 0.564 39.204 38.460 0.298 0.000 1.167 98 Y HN 0.189 nan 8.280 nan 0.000 0.509 99 P HA 0.336 nan 4.420 nan 0.000 0.269 99 P C -0.205 177.222 177.300 0.212 0.000 1.215 99 P CA 0.345 63.514 63.100 0.116 0.000 0.780 99 P CB 1.306 32.999 31.700 -0.012 0.000 0.898 100 G N 0.536 109.432 108.800 0.160 0.000 2.324 100 G HA2 0.131 4.091 3.960 0.000 0.000 0.293 100 G HA3 0.131 4.091 3.960 0.000 0.000 0.293 100 G C -2.092 172.839 174.900 0.052 0.000 1.297 100 G CA -0.533 44.599 45.100 0.053 0.000 0.853 100 G HN 0.472 nan 8.290 nan 0.000 0.535 101 D N -0.183 120.183 120.400 -0.056 0.000 2.198 101 D HA 0.500 5.140 4.640 0.000 0.000 0.245 101 D C -1.065 175.214 176.300 -0.035 0.000 1.079 101 D CA -0.183 53.802 54.000 -0.026 0.000 0.854 101 D CB 1.423 42.181 40.800 -0.070 0.000 1.148 101 D HN 0.178 nan 8.370 nan 0.000 0.456 102 F N 4.292 124.218 119.950 -0.041 0.000 2.313 102 F HA 0.299 4.827 4.527 0.001 0.000 0.369 102 F C 0.078 175.881 175.800 0.004 0.000 1.109 102 F CA -1.024 56.947 58.000 -0.048 0.000 1.132 102 F CB 0.454 39.297 39.000 -0.260 0.000 1.291 102 F HN 0.208 nan 8.300 nan 0.000 0.496 103 I N 6.104 126.765 120.570 0.152 0.000 2.452 103 I HA 0.021 4.192 4.170 0.000 0.000 0.287 103 I C 0.200 176.580 176.117 0.439 0.000 1.079 103 I CA 0.181 61.561 61.300 0.134 0.000 1.387 103 I CB 0.165 38.069 38.000 -0.159 0.000 1.404 103 I HN 0.574 nan 8.210 nan 0.000 0.522 104 D N 4.271 124.906 120.400 0.393 0.000 2.723 104 D HA -0.296 4.344 4.640 0.000 0.000 0.236 104 D C 0.816 177.483 176.300 0.612 0.000 1.138 104 D CA 0.570 54.855 54.000 0.476 0.000 0.676 104 D CB -1.023 40.018 40.800 0.401 0.000 1.069 104 D HN 0.636 nan 8.370 nan 0.000 0.430 105 Y N 1.019 121.455 120.300 0.226 0.000 2.097 105 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 105 Y C 2.095 177.886 175.900 -0.181 0.000 1.152 105 Y CA 2.488 60.498 58.100 -0.150 0.000 1.136 105 Y CB -0.086 38.247 38.460 -0.212 0.000 0.975 105 Y HN 0.028 nan 8.280 nan 0.000 0.498 106 E N 0.109 120.191 120.200 -0.197 0.000 2.110 106 E HA -0.171 4.179 4.350 0.000 0.000 0.193 106 E C 2.108 178.611 176.600 -0.160 0.000 0.988 106 E CA 1.356 57.594 56.400 -0.271 0.000 0.804 106 E CB -0.219 29.413 29.700 -0.113 0.000 0.745 106 E HN 0.405 nan 8.360 nan 0.000 0.458 107 E N 0.323 120.533 120.200 0.017 0.000 2.058 107 E HA -0.179 4.171 4.350 0.000 0.000 0.194 107 E C 2.094 178.684 176.600 -0.017 0.000 0.997 107 E CA 0.653 57.128 56.400 0.124 0.000 0.801 107 E CB -0.405 29.510 29.700 0.358 0.000 0.746 107 E HN 0.189 nan 8.360 nan 0.000 0.450 108 L N 1.460 122.523 121.223 -0.267 0.000 1.989 108 L HA -0.202 4.138 4.340 0.000 0.000 0.211 108 L C 2.371 178.954 176.870 -0.478 0.000 1.071 108 L CA 1.846 56.189 54.840 -0.827 0.000 0.749 108 L CB -0.401 40.901 42.059 -1.262 0.000 0.890 108 L HN -0.016 nan 8.230 nan 0.000 0.431 109 R N -0.640 119.581 120.500 -0.464 0.000 2.140 109 R HA -0.282 4.058 4.340 0.000 0.000 0.250 109 R C 2.266 178.444 176.300 -0.203 0.000 1.150 109 R CA 1.988 57.867 56.100 -0.367 0.000 0.966 109 R CB -0.465 29.525 30.300 -0.517 0.000 0.869 109 R HN 0.478 nan 8.270 nan 0.000 0.445 110 E N 0.255 120.356 120.200 -0.165 0.000 2.047 110 E HA -0.172 4.178 4.350 0.000 0.000 0.191 110 E C 2.061 178.631 176.600 -0.051 0.000 0.987 110 E CA 1.236 57.588 56.400 -0.081 0.000 0.799 110 E CB 0.116 29.789 29.700 -0.045 0.000 0.752 110 E HN 0.206 nan 8.360 nan 0.000 0.449 111 Q N -0.348 119.410 119.800 -0.070 0.000 2.124 111 Q HA -0.140 4.201 4.340 0.000 0.000 0.202 111 Q C 2.030 178.012 176.000 -0.030 0.000 0.977 111 Q CA 0.914 56.694 55.803 -0.038 0.000 0.850 111 Q CB -0.224 28.483 28.738 -0.051 0.000 0.901 111 Q HN 0.288 nan 8.270 nan 0.000 0.429 112 L N 1.132 122.338 121.223 -0.027 0.000 2.492 112 L HA -0.038 4.302 4.340 0.000 0.000 0.223 112 L C 2.354 179.372 176.870 0.246 0.000 1.132 112 L CA 1.037 55.948 54.840 0.119 0.000 0.850 112 L CB -0.742 41.413 42.059 0.160 0.000 0.966 112 L HN 0.176 nan 8.230 nan 0.000 0.454 113 S N -2.423 113.352 115.700 0.125 0.000 2.372 113 S HA -0.139 4.331 4.470 0.000 0.000 0.227 113 S C 1.247 175.968 174.600 0.202 0.000 1.044 113 S CA 1.202 59.500 58.200 0.163 0.000 1.050 113 S CB -0.421 62.817 63.200 0.063 0.000 0.901 113 S HN 0.339 nan 8.310 nan 0.000 0.447 114 S N -0.530 115.169 115.700 -0.002 0.000 2.532 114 S HA 0.735 5.206 4.470 0.000 0.000 0.299 114 S C -0.656 173.707 174.600 -0.394 0.000 1.105 114 S CA -0.667 57.427 58.200 -0.177 0.000 1.018 114 S CB 1.715 64.875 63.200 -0.067 0.000 1.021 114 S HN 0.257 nan 8.310 nan 0.000 0.483 115 V N 2.725 122.192 119.914 -0.744 0.000 4.504 115 V HA 0.741 4.861 4.120 0.000 0.000 0.298 115 V C -1.080 174.730 176.094 -0.474 0.000 1.446 115 V CA -0.625 61.243 62.300 -0.720 0.000 0.890 115 V CB 1.951 32.989 31.823 -1.308 0.000 1.281 115 V HN 0.860 nan 8.190 nan 0.000 0.461 116 E N 1.339 121.717 120.200 0.295 0.000 2.670 116 E HA 0.192 4.543 4.350 0.000 0.000 0.349 116 E C -1.337 175.524 176.600 0.435 0.000 0.918 116 E CA -0.494 56.082 56.400 0.294 0.000 0.774 116 E CB 1.184 30.997 29.700 0.187 0.000 1.409 116 E HN 0.536 nan 8.360 nan 0.000 0.397 117 R N 4.129 124.877 120.500 0.414 0.000 2.490 117 R HA 0.444 4.784 4.340 0.000 0.000 0.280 117 R C -0.967 175.515 176.300 0.304 0.000 1.077 117 R CA 0.230 56.516 56.100 0.310 0.000 1.065 117 R CB 0.283 30.739 30.300 0.259 0.000 1.003 117 R HN 0.383 nan 8.270 nan 0.000 0.470 118 F N -0.789 119.145 119.950 -0.027 0.000 2.678 118 F HA 0.289 4.816 4.527 0.000 0.000 0.308 118 F C -0.954 174.849 175.800 0.005 0.000 1.118 118 F CA -1.231 56.791 58.000 0.038 0.000 0.959 118 F CB 1.055 40.037 39.000 -0.030 0.000 1.305 118 F HN 0.501 nan 8.300 nan 0.000 0.443 119 E N 3.159 123.363 120.200 0.007 0.000 1.795 119 E HA 0.110 4.460 4.350 0.000 0.000 0.261 119 E C 1.279 177.636 176.600 -0.405 0.000 1.238 119 E CA -0.064 56.102 56.400 -0.390 0.000 1.001 119 E CB 0.219 29.747 29.700 -0.286 0.000 1.065 119 E HN 0.770 nan 8.360 nan 0.000 0.418 120 I N 3.348 123.409 120.570 -0.849 0.000 2.069 120 I HA -0.268 3.902 4.170 0.000 0.000 0.237 120 I C -0.002 175.659 176.117 -0.761 0.000 1.053 120 I CA 1.505 62.185 61.300 -1.034 0.000 1.311 120 I CB 0.217 37.386 38.000 -1.386 0.000 1.030 120 I HN 0.254 nan 8.210 nan 0.000 0.398 121 F N 2.124 121.910 119.950 -0.273 0.000 2.359 121 F HA 0.467 4.994 4.527 0.001 0.000 0.369 121 F C -2.321 173.369 175.800 -0.183 0.000 1.084 121 F CA -3.220 54.675 58.000 -0.176 0.000 1.096 121 F CB -0.028 38.968 39.000 -0.006 0.000 1.335 121 F HN -0.114 nan 8.300 nan 0.000 0.457 122 P HA -0.028 nan 4.420 nan 0.000 0.261 122 P C 1.048 178.319 177.300 -0.048 0.000 1.183 122 P CA 0.097 63.143 63.100 -0.089 0.000 0.761 122 P CB 0.855 32.514 31.700 -0.069 0.000 0.785 123 K N 3.221 123.618 120.400 -0.005 0.000 2.044 123 K HA -0.225 4.095 4.320 0.000 0.000 0.210 123 K C 1.725 178.364 176.600 0.065 0.000 1.049 123 K CA 2.496 58.841 56.287 0.097 0.000 0.927 123 K CB -0.692 31.845 32.500 0.062 0.000 0.713 123 K HN 0.556 nan 8.250 nan 0.000 0.443 124 T N -1.478 113.084 114.554 0.013 0.000 2.665 124 T HA -0.200 4.151 4.350 0.000 0.000 0.268 124 T C 2.075 176.760 174.700 -0.025 0.000 1.035 124 T CA 2.135 64.237 62.100 0.002 0.000 1.151 124 T CB -0.493 68.374 68.868 -0.001 0.000 0.862 124 T HN 0.406 nan 8.240 nan 0.000 0.438 125 S N -0.245 115.411 115.700 -0.073 0.000 2.539 125 S HA 0.225 4.696 4.470 0.000 0.000 0.226 125 S C 2.205 176.666 174.600 -0.231 0.000 1.054 125 S CA 0.430 58.562 58.200 -0.113 0.000 0.910 125 S CB -0.284 62.860 63.200 -0.093 0.000 0.818 125 S HN 0.437 nan 8.310 nan 0.000 0.490 126 S N 1.024 116.472 115.700 -0.421 0.000 2.368 126 S HA -0.000 4.470 4.470 0.000 0.000 0.225 126 S C -0.228 173.712 174.600 -1.099 0.000 1.030 126 S CA 0.969 58.596 58.200 -0.955 0.000 0.999 126 S CB -0.370 61.942 63.200 -1.480 0.000 0.844 126 S HN 0.845 nan 8.310 nan 0.000 0.459 127 W N 1.911 123.182 121.300 -0.049 0.000 2.317 127 W HA 0.420 5.080 4.660 0.000 0.000 0.290 127 W C -2.269 174.249 176.519 -0.003 0.000 0.937 127 W CA -1.868 55.460 57.345 -0.028 0.000 1.790 127 W CB 0.135 29.562 29.460 -0.056 0.000 1.847 127 W HN 0.053 nan 8.180 nan 0.000 0.411 128 P HA -0.043 nan 4.420 nan 0.000 0.236 128 P C 0.217 177.524 177.300 0.012 0.000 1.177 128 P CA 1.130 64.251 63.100 0.036 0.000 0.773 128 P CB 0.515 32.210 31.700 -0.009 0.000 0.878 129 N N -1.776 116.935 118.700 0.018 0.000 2.203 129 N HA 0.081 4.821 4.740 0.000 0.000 0.207 129 N C -0.451 174.738 175.510 -0.535 0.000 1.130 129 N CA -0.150 52.781 53.050 -0.199 0.000 0.861 129 N CB 0.095 38.451 38.487 -0.218 0.000 1.005 129 N HN 0.274 nan 8.380 nan 0.000 0.507 130 H N -1.188 117.835 119.070 -0.078 0.000 2.895 130 H HA 0.230 4.786 4.556 0.000 0.000 0.373 130 H C -1.325 173.964 175.328 -0.065 0.000 1.174 130 H CA -0.878 55.079 56.048 -0.153 0.000 1.144 130 H CB 1.240 30.832 29.762 -0.284 0.000 1.793 130 H HN -0.114 nan 8.280 nan 0.000 0.551 131 D N 0.987 121.406 120.400 0.032 0.000 2.316 131 D HA 0.059 4.699 4.640 0.000 0.000 0.245 131 D C 0.024 176.311 176.300 -0.021 0.000 1.171 131 D CA 0.014 54.011 54.000 -0.005 0.000 0.856 131 D CB 0.739 41.509 40.800 -0.050 0.000 1.090 131 D HN 0.607 nan 8.370 nan 0.000 0.476 132 S N 2.688 118.396 115.700 0.013 0.000 2.582 132 S HA 0.141 4.611 4.470 0.000 0.000 0.249 132 S C 0.644 175.243 174.600 -0.002 0.000 1.072 132 S CA -0.717 57.491 58.200 0.013 0.000 1.115 132 S CB -0.032 63.247 63.200 0.132 0.000 0.790 132 S HN 0.411 nan 8.310 nan 0.000 0.459 133 K N 0.690 121.019 120.400 -0.118 0.000 2.344 133 K HA -0.032 4.288 4.320 0.000 0.000 0.239 133 K C 0.773 177.181 176.600 -0.319 0.000 1.163 133 K CA 1.649 57.812 56.287 -0.207 0.000 1.148 133 K CB -0.509 31.865 32.500 -0.210 0.000 0.644 133 K HN 1.090 nan 8.250 nan 0.000 0.383 134 G N -0.559 107.925 108.800 -0.527 0.000 2.618 134 G HA2 0.042 4.002 3.960 0.000 0.000 0.180 134 G HA3 0.042 4.002 3.960 0.000 0.000 0.180 134 G C -0.590 173.952 174.900 -0.597 0.000 1.092 134 G CA -0.395 44.171 45.100 -0.890 0.000 0.856 134 G HN 0.921 nan 8.290 nan 0.000 0.496 135 V N -2.507 117.146 119.914 -0.434 0.000 3.001 135 V HA 1.011 5.131 4.120 0.000 0.000 0.314 135 V C -0.062 175.990 176.094 -0.069 0.000 1.099 135 V CA -0.226 62.006 62.300 -0.114 0.000 0.989 135 V CB 2.093 33.892 31.823 -0.040 0.000 1.040 135 V HN 1.142 nan 8.190 nan 0.000 0.434 136 T N 0.875 115.514 114.554 0.143 0.000 2.894 136 T HA 0.679 5.029 4.350 0.000 0.000 0.309 136 T C 0.794 175.590 174.700 0.160 0.000 1.208 136 T CA 0.306 62.528 62.100 0.203 0.000 1.016 136 T CB 1.876 71.040 68.868 0.494 0.000 1.192 136 T HN 1.486 nan 8.240 nan 0.000 0.491 137 A N 2.164 125.054 122.820 0.117 0.000 2.067 137 A HA 0.326 4.646 4.320 0.000 0.000 0.219 137 A C 2.417 180.046 177.584 0.076 0.000 1.158 137 A CA 1.851 53.933 52.037 0.075 0.000 0.661 137 A CB -0.961 18.069 19.000 0.049 0.000 0.801 137 A HN 1.129 nan 8.150 nan 0.000 0.452 138 A N -1.313 121.573 122.820 0.109 0.000 1.972 138 A HA -0.087 4.233 4.320 0.000 0.000 0.219 138 A C 1.237 178.861 177.584 0.066 0.000 1.169 138 A CA 1.391 53.469 52.037 0.069 0.000 0.635 138 A CB -0.725 18.308 19.000 0.054 0.000 0.810 138 A HN 0.567 nan 8.150 nan 0.000 0.446 139 c N 1.429 120.090 118.600 0.102 0.000 2.376 139 c HA 0.433 5.003 4.570 0.000 0.000 0.341 139 c C -2.428 171.693 174.090 0.051 0.000 1.106 139 c CA -1.650 54.687 56.329 0.012 0.000 1.631 139 c CB -0.144 42.307 42.510 -0.098 0.000 1.649 139 c HN 0.415 nan 8.230 nan 0.000 0.456 140 P HA 0.325 nan 4.420 nan 0.000 0.278 140 P C -1.001 176.366 177.300 0.112 0.000 1.258 140 P CA 0.085 63.226 63.100 0.069 0.000 0.811 140 P CB 1.125 32.848 31.700 0.038 0.000 1.063 141 H N 0.602 119.678 119.070 0.010 0.000 3.017 141 H HA 0.486 5.043 4.556 0.000 0.000 0.340 141 H C -0.280 175.055 175.328 0.011 0.000 1.014 141 H CA 0.129 56.183 56.048 0.010 0.000 1.341 141 H CB 1.030 30.802 29.762 0.017 0.000 1.739 141 H HN 0.619 nan 8.280 nan 0.000 0.506 142 A N 3.436 125.994 122.820 -0.437 0.000 2.511 142 A HA 0.010 4.330 4.320 0.000 0.000 0.297 142 A C 1.438 178.961 177.584 -0.101 0.000 1.476 142 A CA 1.508 53.383 52.037 -0.270 0.000 0.757 142 A CB -2.232 16.596 19.000 -0.286 0.000 1.072 142 A HN 2.159 nan 8.150 nan 0.000 0.413 143 G N -2.321 106.439 108.800 -0.067 0.000 2.370 143 G HA2 0.398 4.358 3.960 0.000 0.000 0.293 143 G HA3 0.398 4.358 3.960 0.000 0.000 0.293 143 G C 0.416 175.313 174.900 -0.005 0.000 0.992 143 G CA 1.262 46.347 45.100 -0.026 0.000 1.247 143 G HN 2.925 nan 8.290 nan 0.000 0.505 144 A N 0.522 123.352 122.820 0.016 0.000 2.594 144 A HA 0.701 5.021 4.320 0.000 0.000 0.296 144 A C -0.036 177.581 177.584 0.054 0.000 1.056 144 A CA -0.677 51.380 52.037 0.033 0.000 0.693 144 A CB 0.931 19.956 19.000 0.041 0.000 1.278 144 A HN 0.487 nan 8.150 nan 0.000 0.408 145 K N 1.170 121.597 120.400 0.044 0.000 2.447 145 K HA 0.370 4.690 4.320 0.000 0.000 0.281 145 K C 0.272 176.917 176.600 0.075 0.000 1.031 145 K CA 0.624 56.944 56.287 0.054 0.000 1.019 145 K CB 0.691 33.205 32.500 0.024 0.000 0.918 145 K HN 0.687 nan 8.250 nan 0.000 0.476 146 S N 2.598 118.365 115.700 0.111 0.000 2.903 146 S HA 0.739 5.209 4.470 0.000 0.000 0.314 146 S C -1.821 172.919 174.600 0.232 0.000 1.177 146 S CA -0.753 57.529 58.200 0.137 0.000 0.859 146 S CB 0.801 64.080 63.200 0.132 0.000 1.265 146 S HN 0.463 nan 8.310 nan 0.000 0.584 147 F N -0.250 119.690 119.950 -0.016 0.000 2.831 147 F HA 0.591 5.119 4.527 0.001 0.000 0.318 147 F C -1.756 173.991 175.800 -0.089 0.000 1.174 147 F CA -1.145 56.817 58.000 -0.064 0.000 0.918 147 F CB 0.442 39.499 39.000 0.094 0.000 1.364 147 F HN 0.679 nan 8.300 nan 0.000 0.475 148 Y N 3.025 122.977 120.300 -0.579 0.000 2.702 148 Y HA 0.140 4.690 4.550 0.000 0.000 0.336 148 Y C 1.466 177.308 175.900 -0.096 0.000 1.235 148 Y CA 0.026 57.890 58.100 -0.393 0.000 1.492 148 Y CB 0.305 38.408 38.460 -0.595 0.000 1.308 148 Y HN 0.313 nan 8.280 nan 0.000 0.589 149 K N 1.422 121.888 120.400 0.110 0.000 2.116 149 K HA -0.055 4.265 4.320 0.000 0.000 0.203 149 K C 0.908 177.654 176.600 0.243 0.000 1.052 149 K CA 0.754 57.124 56.287 0.139 0.000 0.952 149 K CB -0.067 32.461 32.500 0.047 0.000 0.729 149 K HN 0.678 nan 8.250 nan 0.000 0.446 150 N N 0.696 119.505 118.700 0.182 0.000 2.515 150 N HA -0.014 4.726 4.740 0.000 0.000 0.185 150 N C 0.176 175.751 175.510 0.109 0.000 1.109 150 N CA 0.488 53.656 53.050 0.196 0.000 0.903 150 N CB 0.128 38.683 38.487 0.114 0.000 0.969 150 N HN 0.055 nan 8.380 nan 0.000 0.450 151 L N -0.096 121.217 121.223 0.149 0.000 2.333 151 L HA 0.547 4.887 4.340 0.000 0.000 0.263 151 L C -0.392 176.673 176.870 0.325 0.000 1.014 151 L CA -0.522 54.434 54.840 0.193 0.000 0.820 151 L CB 2.389 44.576 42.059 0.213 0.000 1.352 151 L HN -0.204 nan 8.230 nan 0.000 0.421 152 I N 0.852 121.561 120.570 0.232 0.000 2.418 152 I HA 0.202 4.372 4.170 0.000 0.000 0.287 152 I C -1.263 174.925 176.117 0.119 0.000 1.008 152 I CA -0.280 61.117 61.300 0.163 0.000 1.104 152 I CB 1.718 39.722 38.000 0.007 0.000 1.264 152 I HN 0.601 nan 8.210 nan 0.000 0.438 153 W N 9.088 130.242 121.300 -0.244 0.000 2.247 153 W HA 0.343 5.003 4.660 0.000 0.000 0.394 153 W C -0.855 175.498 176.519 -0.277 0.000 0.939 153 W CA -1.145 55.944 57.345 -0.427 0.000 1.548 153 W CB -0.073 28.751 29.460 -1.060 0.000 1.610 153 W HN 0.314 nan 8.180 nan 0.000 0.336 154 L N 5.774 127.042 121.223 0.076 0.000 2.513 154 L HA 0.090 4.430 4.340 0.000 0.000 0.272 154 L C 0.337 177.378 176.870 0.285 0.000 1.187 154 L CA 0.079 54.916 54.840 -0.005 0.000 0.895 154 L CB 0.240 42.121 42.059 -0.297 0.000 1.147 154 L HN -0.062 nan 8.230 nan 0.000 0.483 155 V N 3.606 123.615 119.914 0.159 0.000 3.001 155 V HA 0.280 4.400 4.120 0.000 0.000 0.314 155 V C -0.170 176.075 176.094 0.252 0.000 1.099 155 V CA -1.116 61.292 62.300 0.181 0.000 0.989 155 V CB 2.308 34.009 31.823 -0.203 0.000 1.040 155 V HN 0.789 nan 8.190 nan 0.000 0.434 156 K N 2.301 122.907 120.400 0.344 0.000 2.518 156 K HA 0.076 4.396 4.320 0.000 0.000 0.276 156 K C -0.341 176.272 176.600 0.022 0.000 0.974 156 K CA 0.038 56.460 56.287 0.226 0.000 0.986 156 K CB 0.692 33.321 32.500 0.215 0.000 0.901 156 K HN 0.545 nan 8.250 nan 0.000 0.497 157 K N 1.983 122.350 120.400 -0.056 0.000 2.347 157 K HA 0.156 4.476 4.320 0.000 0.000 0.262 157 K C -0.354 176.213 176.600 -0.055 0.000 1.052 157 K CA -0.007 56.237 56.287 -0.072 0.000 0.946 157 K CB 0.388 32.819 32.500 -0.115 0.000 1.220 157 K HN 0.906 nan 8.250 nan 0.000 0.450 158 G N 5.131 113.907 108.800 -0.040 0.000 2.352 158 G HA2 -0.284 3.676 3.960 0.000 0.000 0.283 158 G HA3 -0.284 3.676 3.960 0.000 0.000 0.283 158 G C -0.048 174.840 174.900 -0.021 0.000 0.946 158 G CA 0.560 45.641 45.100 -0.032 0.000 1.317 158 G HN 1.027 nan 8.290 nan 0.000 0.478 159 N N -2.314 116.381 118.700 -0.009 0.000 2.800 159 N HA -0.200 4.540 4.740 0.000 0.000 0.250 159 N C 0.230 175.754 175.510 0.023 0.000 1.078 159 N CA 1.807 54.862 53.050 0.008 0.000 0.804 159 N CB -1.364 37.124 38.487 0.002 0.000 1.135 159 N HN 1.191 nan 8.380 nan 0.000 0.565 160 S N -0.200 115.510 115.700 0.016 0.000 2.707 160 S HA 0.489 4.959 4.470 0.000 0.000 0.303 160 S C -1.510 173.100 174.600 0.015 0.000 1.132 160 S CA -0.567 57.639 58.200 0.010 0.000 1.046 160 S CB 0.754 63.928 63.200 -0.043 0.000 1.004 160 S HN 0.262 nan 8.310 nan 0.000 0.483 161 Y N 7.332 127.619 120.300 -0.022 0.000 2.863 161 Y HA 0.437 4.988 4.550 0.000 0.000 0.348 161 Y C -2.400 173.524 175.900 0.040 0.000 1.028 161 Y CA -2.082 56.028 58.100 0.016 0.000 1.213 161 Y CB 0.946 39.499 38.460 0.155 0.000 1.120 161 Y HN 0.479 nan 8.280 nan 0.000 0.598 162 P HA 0.044 nan 4.420 nan 0.000 0.272 162 P C -0.730 176.711 177.300 0.235 0.000 1.240 162 P CA -0.386 62.763 63.100 0.082 0.000 0.791 162 P CB 1.121 32.803 31.700 -0.030 0.000 0.978 163 K N 1.051 121.563 120.400 0.186 0.000 2.472 163 K HA 0.084 4.404 4.320 0.000 0.000 0.280 163 K C -0.058 176.638 176.600 0.160 0.000 1.028 163 K CA -0.059 56.329 56.287 0.168 0.000 1.045 163 K CB -0.507 32.069 32.500 0.128 0.000 0.902 163 K HN 0.352 nan 8.250 nan 0.000 0.478 164 L N 1.933 123.230 121.223 0.124 0.000 2.322 164 L HA 0.588 4.929 4.340 0.000 0.000 0.281 164 L C -0.670 176.248 176.870 0.079 0.000 1.014 164 L CA -0.287 54.603 54.840 0.083 0.000 0.815 164 L CB 1.996 43.992 42.059 -0.105 0.000 1.247 164 L HN 0.505 nan 8.230 nan 0.000 0.421 165 S N 2.199 117.956 115.700 0.095 0.000 2.647 165 S HA 0.842 5.312 4.470 0.000 0.000 0.300 165 S C -0.704 173.937 174.600 0.069 0.000 1.129 165 S CA -0.687 57.569 58.200 0.094 0.000 1.029 165 S CB 1.389 64.638 63.200 0.082 0.000 1.007 165 S HN 0.815 nan 8.310 nan 0.000 0.484 166 K N 2.008 122.455 120.400 0.078 0.000 2.535 166 K HA 0.651 4.972 4.320 0.000 0.000 0.250 166 K C -1.171 175.507 176.600 0.130 0.000 0.948 166 K CA -0.139 56.131 56.287 -0.028 0.000 0.796 166 K CB 2.144 34.457 32.500 -0.312 0.000 1.216 166 K HN 0.705 nan 8.250 nan 0.000 0.432 167 S N 2.068 117.895 115.700 0.211 0.000 2.664 167 S HA 0.556 5.027 4.470 0.000 0.000 0.304 167 S C -1.625 173.311 174.600 0.561 0.000 1.099 167 S CA -0.683 57.732 58.200 0.357 0.000 1.003 167 S CB 1.031 64.352 63.200 0.202 0.000 1.092 167 S HN 0.506 nan 8.310 nan 0.000 0.525 168 Y N 0.996 121.520 120.300 0.373 0.000 2.354 168 Y HA 0.488 5.038 4.550 0.001 0.000 0.330 168 Y C -0.383 175.608 175.900 0.152 0.000 1.011 168 Y CA -1.131 57.115 58.100 0.244 0.000 1.099 168 Y CB 0.461 38.980 38.460 0.097 0.000 1.179 168 Y HN 0.536 nan 8.280 nan 0.000 0.442 169 I N 3.415 123.704 120.570 -0.468 0.000 3.684 169 I HA 0.097 4.267 4.170 0.000 0.000 0.304 169 I C 0.693 176.481 176.117 -0.548 0.000 1.278 169 I CA 0.209 61.277 61.300 -0.387 0.000 1.272 169 I CB -0.693 37.206 38.000 -0.169 0.000 1.029 169 I HN 0.732 nan 8.210 nan 0.000 0.458 170 N N 2.758 120.754 118.700 -1.173 0.000 2.681 170 N HA -0.201 4.539 4.740 0.000 0.000 0.259 170 N C 0.813 176.158 175.510 -0.275 0.000 1.066 170 N CA 0.908 53.608 53.050 -0.583 0.000 0.717 170 N CB -0.598 37.796 38.487 -0.155 0.000 0.885 170 N HN 0.703 nan 8.380 nan 0.000 0.547 171 D N -0.586 119.669 120.400 -0.242 0.000 2.350 171 D HA -0.130 4.510 4.640 0.000 0.000 0.216 171 D C 0.431 176.683 176.300 -0.080 0.000 0.968 171 D CA 0.857 54.791 54.000 -0.110 0.000 0.894 171 D CB 0.227 40.994 40.800 -0.055 0.000 0.909 171 D HN 0.362 nan 8.370 nan 0.000 0.520 172 K N -0.013 120.337 120.400 -0.083 0.000 2.233 172 K HA 0.326 4.647 4.320 0.000 0.000 0.239 172 K C 1.363 177.938 176.600 -0.041 0.000 1.064 172 K CA 0.309 56.543 56.287 -0.089 0.000 0.884 172 K CB 0.237 32.660 32.500 -0.129 0.000 1.166 172 K HN 0.162 nan 8.250 nan 0.000 0.512 173 G N -0.258 108.527 108.800 -0.025 0.000 3.079 173 G HA2 0.038 3.998 3.960 0.000 0.000 0.233 173 G HA3 0.038 3.998 3.960 0.000 0.000 0.233 173 G C -0.020 174.887 174.900 0.012 0.000 1.062 173 G CA -0.128 44.968 45.100 -0.007 0.000 0.809 173 G HN 0.455 nan 8.290 nan 0.000 0.535 174 K N 0.382 120.797 120.400 0.026 0.000 2.378 174 K HA 0.567 4.887 4.320 0.000 0.000 0.244 174 K C -0.853 175.799 176.600 0.087 0.000 1.039 174 K CA -0.867 55.449 56.287 0.049 0.000 0.863 174 K CB 1.735 34.261 32.500 0.044 0.000 1.326 174 K HN -0.053 nan 8.250 nan 0.000 0.460 175 E N 0.564 120.828 120.200 0.106 0.000 2.467 175 E HA 0.011 4.362 4.350 0.000 0.000 0.264 175 E C -0.803 175.925 176.600 0.212 0.000 1.020 175 E CA 0.088 56.578 56.400 0.151 0.000 0.945 175 E CB 0.757 30.545 29.700 0.147 0.000 0.942 175 E HN 0.200 nan 8.360 nan 0.000 0.449 176 V N 4.644 124.714 119.914 0.261 0.000 2.376 176 V HA 0.125 4.246 4.120 0.000 0.000 0.287 176 V C -0.546 175.751 176.094 0.338 0.000 1.015 176 V CA -0.739 61.767 62.300 0.343 0.000 0.834 176 V CB 1.239 33.333 31.823 0.451 0.000 1.001 176 V HN 0.451 nan 8.190 nan 0.000 0.428 177 L N 7.812 129.254 121.223 0.364 0.000 2.369 177 L HA 0.487 4.827 4.340 0.000 0.000 0.279 177 L C -0.283 176.806 176.870 0.364 0.000 1.108 177 L CA 0.654 55.731 54.840 0.396 0.000 0.852 177 L CB 0.915 43.211 42.059 0.395 0.000 1.169 177 L HN 0.446 nan 8.230 nan 0.000 0.452 178 V N 6.639 126.785 119.914 0.386 0.000 2.459 178 V HA 0.515 4.635 4.120 0.000 0.000 0.295 178 V C -0.128 176.250 176.094 0.473 0.000 1.029 178 V CA -0.591 61.940 62.300 0.384 0.000 0.874 178 V CB 1.538 33.636 31.823 0.458 0.000 0.985 178 V HN 0.594 nan 8.190 nan 0.000 0.438 179 L N 4.757 126.202 121.223 0.370 0.000 2.362 179 L HA 0.824 5.165 4.340 0.000 0.000 0.271 179 L C -0.761 176.296 176.870 0.313 0.000 1.002 179 L CA -0.120 54.855 54.840 0.224 0.000 0.818 179 L CB 1.931 44.068 42.059 0.132 0.000 1.298 179 L HN 0.884 nan 8.230 nan 0.000 0.420 180 W N 1.209 122.589 121.300 0.132 0.000 3.075 180 W HA 0.893 5.553 4.660 0.001 0.000 0.334 180 W C -0.707 175.827 176.519 0.025 0.000 1.243 180 W CA -1.265 56.116 57.345 0.059 0.000 1.170 180 W CB 1.165 30.722 29.460 0.162 0.000 1.452 180 W HN 0.616 nan 8.180 nan 0.000 0.572 181 G N 1.719 110.599 108.800 0.132 0.000 2.481 181 G HA2 0.716 4.676 3.960 0.000 0.000 0.315 181 G HA3 0.716 4.676 3.960 0.000 0.000 0.315 181 G C -1.885 172.966 174.900 -0.083 0.000 1.231 181 G CA -1.058 43.998 45.100 -0.073 0.000 0.968 181 G HN 0.459 nan 8.290 nan 0.000 0.482 182 I N 1.953 122.410 120.570 -0.188 0.000 2.382 182 I HA 0.231 4.401 4.170 0.000 0.000 0.285 182 I C -0.105 175.826 176.117 -0.309 0.000 1.007 182 I CA -0.875 60.257 61.300 -0.280 0.000 1.142 182 I CB 1.071 38.875 38.000 -0.326 0.000 1.289 182 I HN 0.570 nan 8.210 nan 0.000 0.453 183 H N 6.855 125.660 119.070 -0.443 0.000 2.580 183 H HA 0.292 4.849 4.556 0.001 0.000 0.322 183 H C -0.887 174.247 175.328 -0.322 0.000 1.082 183 H CA -0.255 55.567 56.048 -0.377 0.000 1.383 183 H CB 0.787 30.267 29.762 -0.471 0.000 1.450 183 H HN 0.496 nan 8.280 nan 0.000 0.505 184 H N 6.750 125.441 119.070 -0.632 0.000 2.691 184 H HA 0.213 4.770 4.556 0.000 0.000 0.281 184 H C -2.391 172.635 175.328 -0.503 0.000 1.121 184 H CA -1.774 54.027 56.048 -0.412 0.000 1.254 184 H CB 1.322 30.992 29.762 -0.153 0.000 1.390 184 H HN 0.534 nan 8.280 nan 0.000 0.491 185 P HA -0.037 nan 4.420 nan 0.000 0.272 185 P C 1.047 178.389 177.300 0.070 0.000 1.240 185 P CA -0.128 62.943 63.100 -0.049 0.000 0.791 185 P CB 0.985 32.738 31.700 0.088 0.000 0.978 186 S N -0.944 114.835 115.700 0.132 0.000 2.395 186 S HA 0.010 4.480 4.470 0.000 0.000 0.225 186 S C 0.821 175.466 174.600 0.076 0.000 1.027 186 S CA 1.079 59.340 58.200 0.101 0.000 0.965 186 S CB -1.035 62.230 63.200 0.108 0.000 0.812 186 S HN 0.674 nan 8.310 nan 0.000 0.482 187 T N -1.117 113.484 114.554 0.078 0.000 2.887 187 T HA 0.590 4.940 4.350 0.000 0.000 0.292 187 T C 0.983 175.718 174.700 0.058 0.000 1.087 187 T CA -0.159 61.977 62.100 0.060 0.000 1.009 187 T CB 1.541 70.440 68.868 0.052 0.000 1.203 187 T HN 0.146 nan 8.240 nan 0.000 0.518 188 S N 0.592 116.320 115.700 0.047 0.000 2.383 188 S HA -0.038 4.432 4.470 0.000 0.000 0.227 188 S C 2.358 176.982 174.600 0.039 0.000 1.026 188 S CA 0.757 58.983 58.200 0.044 0.000 0.981 188 S CB -1.159 62.063 63.200 0.036 0.000 0.818 188 S HN 1.074 nan 8.310 nan 0.000 0.472 189 A N 2.196 125.037 122.820 0.034 0.000 1.902 189 A HA -0.121 4.199 4.320 0.000 0.000 0.217 189 A C 2.030 179.627 177.584 0.023 0.000 1.181 189 A CA 1.783 53.834 52.037 0.024 0.000 0.623 189 A CB -1.103 17.911 19.000 0.022 0.000 0.818 189 A HN 0.514 nan 8.150 nan 0.000 0.443 190 D N -0.949 119.476 120.400 0.043 0.000 2.097 190 D HA -0.195 4.445 4.640 0.000 0.000 0.195 190 D C 2.081 178.402 176.300 0.036 0.000 0.989 190 D CA 1.719 55.753 54.000 0.056 0.000 0.827 190 D CB -0.207 40.662 40.800 0.115 0.000 0.966 190 D HN 0.421 nan 8.370 nan 0.000 0.456 191 Q N 0.354 120.193 119.800 0.065 0.000 2.002 191 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 191 Q C 2.051 178.077 176.000 0.043 0.000 0.988 191 Q CA 2.138 57.999 55.803 0.097 0.000 0.843 191 Q CB -0.616 28.187 28.738 0.107 0.000 0.908 191 Q HN 0.289 nan 8.270 nan 0.000 0.420 192 Q N -0.408 119.409 119.800 0.028 0.000 2.124 192 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 192 Q C 2.121 178.103 176.000 -0.030 0.000 0.977 192 Q CA 1.993 57.805 55.803 0.015 0.000 0.850 192 Q CB -0.534 28.216 28.738 0.020 0.000 0.901 192 Q HN 0.427 nan 8.270 nan 0.000 0.429 193 S N -0.433 115.233 115.700 -0.058 0.000 2.382 193 S HA -0.095 4.376 4.470 0.000 0.000 0.228 193 S C 1.849 176.346 174.600 -0.171 0.000 1.027 193 S CA 0.930 59.076 58.200 -0.091 0.000 0.991 193 S CB 0.037 63.190 63.200 -0.078 0.000 0.823 193 S HN 0.336 nan 8.310 nan 0.000 0.469 194 L N -0.411 120.631 121.223 -0.302 0.000 2.145 194 L HA 0.266 4.607 4.340 0.000 0.000 0.201 194 L C 1.409 177.936 176.870 -0.571 0.000 1.075 194 L CA 1.596 56.070 54.840 -0.611 0.000 0.773 194 L CB -0.811 40.618 42.059 -1.051 0.000 0.936 194 L HN 0.426 nan 8.230 nan 0.000 0.451 195 Y N -2.904 117.400 120.300 0.007 0.000 2.471 195 Y HA 0.270 4.820 4.550 0.000 0.000 0.249 195 Y C 1.805 177.705 175.900 -0.000 0.000 1.116 195 Y CA -0.007 58.064 58.100 -0.049 0.000 1.240 195 Y CB 0.045 38.306 38.460 -0.333 0.000 1.251 195 Y HN 0.092 nan 8.280 nan 0.000 0.527 196 Q N 0.295 120.154 119.800 0.097 0.000 2.306 196 Q HA -0.331 4.009 4.340 0.000 0.000 0.179 196 Q C 0.763 176.809 176.000 0.077 0.000 2.892 196 Q CA 2.104 57.954 55.803 0.078 0.000 0.250 196 Q CB -1.628 27.161 28.738 0.085 0.000 0.245 196 Q HN 0.422 nan 8.270 nan 0.000 0.415 197 N N 0.868 119.618 118.700 0.085 0.000 2.659 197 N HA -0.049 4.691 4.740 0.000 0.000 0.194 197 N C 1.262 176.801 175.510 0.049 0.000 1.140 197 N CA 1.627 54.714 53.050 0.060 0.000 0.936 197 N CB -0.596 37.918 38.487 0.045 0.000 0.970 197 N HN 0.658 nan 8.380 nan 0.000 0.449 198 A N 0.732 123.585 122.820 0.055 0.000 1.310 198 A HA -0.369 3.952 4.320 0.000 0.000 0.360 198 A C 0.693 178.303 177.584 0.043 0.000 3.171 198 A CA 2.204 54.270 52.037 0.049 0.000 1.092 198 A CB -1.810 17.216 19.000 0.043 0.000 1.470 198 A HN 0.518 nan 8.150 nan 0.000 0.722 199 D N 0.257 120.683 120.400 0.044 0.000 2.380 199 D HA 0.518 5.159 4.640 0.000 0.000 0.230 199 D C 0.240 176.576 176.300 0.061 0.000 1.154 199 D CA 0.812 54.842 54.000 0.049 0.000 0.859 199 D CB 0.496 41.325 40.800 0.050 0.000 1.045 199 D HN 0.806 nan 8.370 nan 0.000 0.495 200 T N 0.700 115.280 114.554 0.043 0.000 2.907 200 T HA 0.686 5.036 4.350 0.000 0.000 0.290 200 T C -0.723 174.042 174.700 0.109 0.000 1.066 200 T CA -0.856 61.253 62.100 0.015 0.000 1.012 200 T CB 1.324 70.097 68.868 -0.158 0.000 1.184 200 T HN 0.414 nan 8.240 nan 0.000 0.522 201 Y N -1.558 118.704 120.300 -0.064 0.000 2.638 201 Y HA 0.778 5.329 4.550 0.001 0.000 0.335 201 Y C -2.104 173.795 175.900 -0.003 0.000 1.155 201 Y CA -1.588 56.505 58.100 -0.012 0.000 1.046 201 Y CB 0.790 39.268 38.460 0.031 0.000 1.303 201 Y HN 0.601 nan 8.280 nan 0.000 0.460 202 V N 2.534 122.483 119.914 0.058 0.000 2.789 202 V HA 0.582 4.703 4.120 0.000 0.000 0.311 202 V C -1.537 174.791 176.094 0.391 0.000 1.073 202 V CA -0.795 61.531 62.300 0.044 0.000 0.921 202 V CB 1.963 33.797 31.823 0.019 0.000 1.009 202 V HN 0.781 nan 8.190 nan 0.000 0.426 203 F N 3.750 123.799 119.950 0.165 0.000 2.557 203 F HA 0.800 5.328 4.527 0.001 0.000 0.316 203 F C -0.995 174.800 175.800 -0.008 0.000 1.141 203 F CA -0.510 57.578 58.000 0.147 0.000 0.922 203 F CB 1.856 40.967 39.000 0.185 0.000 1.194 203 F HN 0.277 nan 8.300 nan 0.000 0.443 204 V N 5.021 124.349 119.914 -0.978 0.000 2.487 204 V HA 0.871 4.991 4.120 0.000 0.000 0.298 204 V C -0.106 175.377 176.094 -1.020 0.000 1.028 204 V CA -0.525 61.165 62.300 -1.017 0.000 0.860 204 V CB 1.383 32.457 31.823 -1.247 0.000 0.991 204 V HN 1.011 nan 8.190 nan 0.000 0.427 205 G N 2.333 110.778 108.800 -0.592 0.000 2.682 205 G HA2 0.717 4.678 3.960 0.000 0.000 0.300 205 G HA3 0.717 4.678 3.960 0.000 0.000 0.300 205 G C -0.650 174.222 174.900 -0.048 0.000 1.391 205 G CA 0.078 45.095 45.100 -0.140 0.000 0.990 205 G HN 0.920 nan 8.290 nan 0.000 0.501 206 S N -0.079 115.656 115.700 0.058 0.000 2.874 206 S HA 0.643 5.113 4.470 0.000 0.000 0.318 206 S C 1.268 175.920 174.600 0.086 0.000 1.109 206 S CA 0.294 58.534 58.200 0.067 0.000 0.878 206 S CB 1.258 64.508 63.200 0.083 0.000 1.307 206 S HN 0.416 nan 8.310 nan 0.000 0.592 207 S N 0.223 115.970 115.700 0.078 0.000 2.387 207 S HA 0.075 4.545 4.470 0.000 0.000 0.226 207 S C 1.917 176.558 174.600 0.067 0.000 1.026 207 S CA 0.860 59.099 58.200 0.064 0.000 0.972 207 S CB -0.411 62.821 63.200 0.054 0.000 0.814 207 S HN 0.600 nan 8.310 nan 0.000 0.477 208 R N -1.264 119.291 120.500 0.091 0.000 2.105 208 R HA 0.196 4.537 4.340 0.000 0.000 0.214 208 R C 0.469 176.829 176.300 0.100 0.000 1.091 208 R CA 0.290 56.444 56.100 0.090 0.000 1.007 208 R CB -0.042 30.323 30.300 0.108 0.000 0.912 208 R HN 0.348 nan 8.270 nan 0.000 0.450 209 Y N 0.300 120.597 120.300 -0.004 0.000 2.326 209 Y HA 0.233 4.783 4.550 0.001 0.000 0.324 209 Y C -0.312 175.543 175.900 -0.074 0.000 1.291 209 Y CA 0.323 58.400 58.100 -0.038 0.000 1.348 209 Y CB 1.502 39.943 38.460 -0.032 0.000 1.294 209 Y HN -0.164 nan 8.280 nan 0.000 0.525 210 S N 4.021 119.467 115.700 -0.422 0.000 2.484 210 S HA 0.270 4.741 4.470 0.000 0.000 0.330 210 S C -1.880 172.376 174.600 -0.573 0.000 0.882 210 S CA -0.899 57.114 58.200 -0.312 0.000 0.851 210 S CB 0.034 63.233 63.200 -0.002 0.000 1.146 210 S HN 0.723 nan 8.310 nan 0.000 0.466 211 K N 3.221 123.180 120.400 -0.735 0.000 2.565 211 K HA 0.379 4.699 4.320 0.000 0.000 0.251 211 K C -1.576 174.501 176.600 -0.872 0.000 0.956 211 K CA -0.664 55.168 56.287 -0.758 0.000 0.809 211 K CB 1.452 33.410 32.500 -0.904 0.000 1.267 211 K HN 0.494 nan 8.250 nan 0.000 0.438 212 K N 4.847 125.011 120.400 -0.393 0.000 2.234 212 K HA 0.317 4.637 4.320 0.000 0.000 0.277 212 K C -1.321 175.116 176.600 -0.273 0.000 1.038 212 K CA -0.477 55.793 56.287 -0.028 0.000 0.888 212 K CB 0.473 33.094 32.500 0.201 0.000 1.091 212 K HN 0.349 nan 8.250 nan 0.000 0.467 213 F N 2.873 122.869 119.950 0.077 0.000 2.443 213 F HA 0.360 4.887 4.527 0.001 0.000 0.335 213 F C 0.203 176.043 175.800 0.066 0.000 1.104 213 F CA -0.907 57.115 58.000 0.036 0.000 1.013 213 F CB 1.481 40.464 39.000 -0.030 0.000 1.136 213 F HN 0.291 nan 8.300 nan 0.000 0.470 214 K N 4.962 125.502 120.400 0.233 0.000 2.394 214 K HA 0.454 4.774 4.320 0.000 0.000 0.260 214 K C -2.789 173.888 176.600 0.128 0.000 0.967 214 K CA -2.444 53.935 56.287 0.153 0.000 0.855 214 K CB 1.127 33.697 32.500 0.115 0.000 1.101 214 K HN 0.133 nan 8.250 nan 0.000 0.433 215 P HA 0.060 nan 4.420 nan 0.000 0.268 215 P C -1.082 176.299 177.300 0.134 0.000 1.204 215 P CA -0.052 63.012 63.100 -0.059 0.000 0.768 215 P CB 0.667 32.259 31.700 -0.180 0.000 0.842 216 E N 2.706 123.115 120.200 0.348 0.000 2.028 216 E HA 0.311 4.661 4.350 0.000 0.000 0.266 216 E C -0.272 176.415 176.600 0.146 0.000 0.962 216 E CA -0.401 56.123 56.400 0.206 0.000 0.784 216 E CB 0.315 30.106 29.700 0.153 0.000 1.114 216 E HN 0.425 nan 8.360 nan 0.000 0.414 217 I N 2.989 123.612 120.570 0.088 0.000 2.312 217 I HA 0.535 4.705 4.170 0.000 0.000 0.291 217 I C 0.148 176.297 176.117 0.054 0.000 1.031 217 I CA -0.187 61.152 61.300 0.065 0.000 1.293 217 I CB 0.896 38.928 38.000 0.054 0.000 1.403 217 I HN 0.455 nan 8.210 nan 0.000 0.484 218 A N 6.522 129.373 122.820 0.052 0.000 2.597 218 A HA 0.651 4.972 4.320 0.000 0.000 0.292 218 A C -1.062 176.549 177.584 0.045 0.000 1.057 218 A CA -0.602 51.461 52.037 0.042 0.000 0.674 218 A CB 0.975 19.995 19.000 0.032 0.000 1.278 218 A HN 0.557 nan 8.150 nan 0.000 0.416 219 I N 1.796 122.390 120.570 0.039 0.000 2.301 219 I HA 0.316 4.486 4.170 0.000 0.000 0.292 219 I C 0.346 176.482 176.117 0.031 0.000 1.046 219 I CA -0.338 60.986 61.300 0.040 0.000 1.282 219 I CB 0.861 38.883 38.000 0.037 0.000 1.409 219 I HN 0.599 nan 8.210 nan 0.000 0.484 220 R N 6.880 127.399 120.500 0.032 0.000 2.549 220 R HA 0.458 4.798 4.340 0.000 0.000 0.267 220 R C -2.401 173.910 176.300 0.017 0.000 1.045 220 R CA -1.557 54.555 56.100 0.021 0.000 1.115 220 R CB -0.057 30.254 30.300 0.018 0.000 1.121 220 R HN 0.270 nan 8.270 nan 0.000 0.543 221 P HA -0.014 nan 4.420 nan 0.000 0.267 221 P C -0.936 176.365 177.300 0.002 0.000 1.200 221 P CA 0.097 63.202 63.100 0.008 0.000 0.772 221 P CB 0.431 32.134 31.700 0.006 0.000 0.855 222 K N 1.454 121.854 120.400 0.000 0.000 2.412 222 K HA 0.259 4.579 4.320 0.000 0.000 0.284 222 K C -0.668 175.922 176.600 -0.017 0.000 1.046 222 K CA -0.128 56.153 56.287 -0.010 0.000 0.999 222 K CB 0.212 32.709 32.500 -0.005 0.000 0.941 222 K HN 0.189 nan 8.250 nan 0.000 0.474 223 V N 4.890 124.783 119.914 -0.035 0.000 2.443 223 V HA 0.264 4.384 4.120 0.000 0.000 0.293 223 V C 0.165 176.220 176.094 -0.065 0.000 1.021 223 V CA -0.896 61.382 62.300 -0.037 0.000 0.848 223 V CB 1.226 33.032 31.823 -0.027 0.000 0.998 223 V HN 0.862 nan 8.190 nan 0.000 0.424 224 R N 2.884 123.358 120.500 -0.044 0.000 3.422 224 R HA -0.230 4.111 4.340 0.000 0.000 0.267 224 R C 0.455 176.722 176.300 -0.054 0.000 1.074 224 R CA 0.879 56.953 56.100 -0.044 0.000 0.718 224 R CB -1.390 28.882 30.300 -0.047 0.000 1.157 224 R HN 1.076 nan 8.270 nan 0.000 0.440 225 D N -0.938 119.439 120.400 -0.038 0.000 3.041 225 D HA -0.159 4.482 4.640 0.000 0.000 0.220 225 D C -0.798 175.479 176.300 -0.038 0.000 1.157 225 D CA 1.633 55.619 54.000 -0.025 0.000 0.876 225 D CB 0.010 40.806 40.800 -0.008 0.000 1.107 225 D HN 0.357 nan 8.370 nan 0.000 0.422 226 Q N -0.074 119.676 119.800 -0.085 0.000 2.331 226 Q HA 0.393 4.733 4.340 0.000 0.000 0.267 226 Q C 0.622 176.598 176.000 -0.041 0.000 1.006 226 Q CA -0.341 55.395 55.803 -0.112 0.000 0.818 226 Q CB 1.623 30.121 28.738 -0.400 0.000 1.276 226 Q HN 0.378 nan 8.270 nan 0.000 0.450 227 E N 1.095 121.314 120.200 0.031 0.000 2.318 227 E HA 0.089 4.440 4.350 0.000 0.000 0.193 227 E C 0.785 177.438 176.600 0.087 0.000 0.998 227 E CA 0.391 56.823 56.400 0.052 0.000 0.859 227 E CB 0.516 30.252 29.700 0.061 0.000 0.812 227 E HN 0.684 nan 8.360 nan 0.000 0.492 228 G N 0.151 109.049 108.800 0.162 0.000 2.532 228 G HA2 0.441 4.401 3.960 0.000 0.000 0.291 228 G HA3 0.441 4.401 3.960 0.000 0.000 0.291 228 G C -0.119 174.938 174.900 0.263 0.000 1.349 228 G CA -0.467 44.776 45.100 0.239 0.000 1.038 228 G HN -0.116 nan 8.290 nan 0.000 0.518 229 R N -1.375 119.323 120.500 0.330 0.000 2.764 229 R HA 0.549 4.889 4.340 0.000 0.000 0.270 229 R C -1.329 175.190 176.300 0.366 0.000 1.014 229 R CA -0.834 55.451 56.100 0.308 0.000 0.904 229 R CB 1.911 32.253 30.300 0.070 0.000 1.236 229 R HN 0.574 nan 8.270 nan 0.000 0.466 230 M N 1.865 121.595 119.600 0.216 0.000 2.183 230 M HA 0.392 4.873 4.480 0.000 0.000 0.277 230 M C -1.591 174.376 176.300 -0.555 0.000 0.995 230 M CA -0.617 54.623 55.300 -0.101 0.000 0.969 230 M CB 1.710 34.175 32.600 -0.225 0.000 1.659 230 M HN 0.373 nan 8.290 nan 0.000 0.462 231 N N 3.061 121.490 118.700 -0.452 0.000 2.487 231 N HA 0.472 5.212 4.740 0.000 0.000 0.292 231 N C -1.871 173.062 175.510 -0.961 0.000 1.108 231 N CA 0.016 52.691 53.050 -0.624 0.000 0.956 231 N CB 0.910 39.274 38.487 -0.206 0.000 1.176 231 N HN 0.426 nan 8.380 nan 0.000 0.484 232 Y N 1.036 120.902 120.300 -0.723 0.000 2.335 232 Y HA 0.447 4.998 4.550 0.001 0.000 0.338 232 Y C -0.576 174.635 175.900 -1.148 0.000 0.977 232 Y CA -0.667 56.846 58.100 -0.978 0.000 1.114 232 Y CB 0.818 38.376 38.460 -1.503 0.000 1.182 232 Y HN 0.396 nan 8.280 nan 0.000 0.463 233 Y N 2.136 122.036 120.300 -0.665 0.000 2.570 233 Y HA 0.592 5.142 4.550 0.001 0.000 0.345 233 Y C -0.577 174.832 175.900 -0.819 0.000 1.014 233 Y CA -1.646 55.984 58.100 -0.784 0.000 1.063 233 Y CB 2.078 39.789 38.460 -1.249 0.000 1.272 233 Y HN 0.676 nan 8.280 nan 0.000 0.477 234 W N -0.200 120.793 121.300 -0.511 0.000 3.118 234 W HA 0.760 5.421 4.660 0.002 0.000 0.328 234 W C -1.963 174.527 176.519 -0.050 0.000 1.239 234 W CA -1.055 56.150 57.345 -0.234 0.000 1.176 234 W CB 1.556 31.052 29.460 0.060 0.000 1.433 234 W HN 0.571 nan 8.180 nan 0.000 0.562 235 T N 1.393 116.126 114.554 0.298 0.000 2.853 235 T HA 0.590 4.941 4.350 0.000 0.000 0.311 235 T C -1.706 173.220 174.700 0.377 0.000 1.307 235 T CA -0.637 61.575 62.100 0.187 0.000 1.019 235 T CB 1.634 70.548 68.868 0.076 0.000 1.264 235 T HN 0.433 nan 8.240 nan 0.000 0.497 236 L N 3.270 124.678 121.223 0.309 0.000 2.294 236 L HA 0.578 4.918 4.340 0.000 0.000 0.283 236 L C -0.479 176.529 176.870 0.231 0.000 1.015 236 L CA -0.947 54.077 54.840 0.306 0.000 0.831 236 L CB 1.715 43.961 42.059 0.311 0.000 1.217 236 L HN 0.377 nan 8.230 nan 0.000 0.420 237 V N 3.410 123.466 119.914 0.236 0.000 2.385 237 V HA 0.164 4.284 4.120 0.000 0.000 0.269 237 V C 0.423 176.616 176.094 0.165 0.000 1.043 237 V CA -0.870 61.549 62.300 0.199 0.000 0.906 237 V CB 0.884 32.848 31.823 0.235 0.000 0.995 237 V HN 0.578 nan 8.190 nan 0.000 0.467 238 E N 7.144 127.419 120.200 0.124 0.000 2.437 238 E HA 0.039 4.390 4.350 0.000 0.000 0.263 238 E C -1.314 175.329 176.600 0.072 0.000 1.030 238 E CA -1.968 54.488 56.400 0.094 0.000 0.934 238 E CB 0.309 30.055 29.700 0.075 0.000 0.943 238 E HN 0.346 nan 8.360 nan 0.000 0.444 239 P HA -0.231 nan 4.420 nan 0.000 0.222 239 P C 0.989 178.295 177.300 0.010 0.000 1.157 239 P CA 2.306 65.427 63.100 0.036 0.000 0.905 239 P CB 0.208 31.925 31.700 0.028 0.000 0.792 240 G N -2.578 106.227 108.800 0.008 0.000 3.159 240 G HA2 0.004 3.965 3.960 0.000 0.000 0.232 240 G HA3 0.004 3.965 3.960 0.000 0.000 0.232 240 G C 0.272 175.162 174.900 -0.016 0.000 1.116 240 G CA -0.025 45.068 45.100 -0.012 0.000 0.767 240 G HN 0.214 nan 8.290 nan 0.000 0.547 241 D N 0.659 121.062 120.400 0.005 0.000 2.363 241 D HA 0.264 4.904 4.640 0.000 0.000 0.240 241 D C 0.200 176.495 176.300 -0.010 0.000 1.236 241 D CA 0.097 54.106 54.000 0.016 0.000 0.927 241 D CB 0.786 41.616 40.800 0.051 0.000 1.150 241 D HN 0.080 nan 8.370 nan 0.000 0.458 242 K N 1.433 121.841 120.400 0.014 0.000 2.318 242 K HA 0.556 4.876 4.320 0.000 0.000 0.249 242 K C -1.383 175.262 176.600 0.075 0.000 0.942 242 K CA -0.877 55.424 56.287 0.023 0.000 0.808 242 K CB 1.353 33.866 32.500 0.021 0.000 1.189 242 K HN 0.512 nan 8.250 nan 0.000 0.428 243 I N 2.040 122.691 120.570 0.135 0.000 2.478 243 I HA 0.233 4.403 4.170 0.000 0.000 0.287 243 I C -1.220 174.980 176.117 0.139 0.000 1.042 243 I CA -0.188 61.173 61.300 0.100 0.000 1.067 243 I CB 2.128 40.193 38.000 0.108 0.000 1.233 243 I HN 0.636 nan 8.210 nan 0.000 0.431 244 T N 6.838 121.387 114.554 -0.008 0.000 2.794 244 T HA 0.586 4.937 4.350 0.000 0.000 0.280 244 T C -1.063 173.543 174.700 -0.157 0.000 0.987 244 T CA -0.155 61.978 62.100 0.055 0.000 0.993 244 T CB 0.345 69.282 68.868 0.115 0.000 0.939 244 T HN 0.347 nan 8.240 nan 0.000 0.449 245 F N 3.014 122.981 119.950 0.029 0.000 2.469 245 F HA 0.604 5.131 4.527 0.000 0.000 0.332 245 F C 0.630 176.435 175.800 0.007 0.000 1.103 245 F CA -0.771 57.192 58.000 -0.061 0.000 0.979 245 F CB 1.899 40.823 39.000 -0.128 0.000 1.137 245 F HN 0.521 nan 8.300 nan 0.000 0.463 246 E N 1.648 121.962 120.200 0.189 0.000 2.340 246 E HA 0.848 5.199 4.350 0.000 0.000 0.273 246 E C -1.704 174.882 176.600 -0.023 0.000 0.891 246 E CA -0.967 55.515 56.400 0.136 0.000 0.757 246 E CB 2.471 32.326 29.700 0.259 0.000 1.231 246 E HN 0.756 nan 8.360 nan 0.000 0.439 247 A N 0.906 123.627 122.820 -0.165 0.000 2.590 247 A HA 0.383 4.703 4.320 0.000 0.000 0.294 247 A C -0.409 177.034 177.584 -0.235 0.000 1.046 247 A CA -0.296 51.526 52.037 -0.358 0.000 0.684 247 A CB 1.232 20.097 19.000 -0.225 0.000 1.279 247 A HN 0.572 nan 8.150 nan 0.000 0.415 248 T N -1.349 112.962 114.554 -0.406 0.000 3.228 248 T HA 0.602 4.952 4.350 0.000 0.000 0.278 248 T C 0.758 175.170 174.700 -0.480 0.000 1.014 248 T CA 0.711 62.709 62.100 -0.169 0.000 0.904 248 T CB -0.160 68.642 68.868 -0.110 0.000 1.110 248 T HN 2.576 nan 8.240 nan 0.000 0.541 249 G N 1.300 109.571 108.800 -0.882 0.000 2.369 249 G HA2 0.283 4.244 3.960 0.000 0.000 0.307 249 G HA3 0.283 4.244 3.960 0.000 0.000 0.307 249 G C -0.533 173.687 174.900 -1.133 0.000 1.327 249 G CA -0.286 43.910 45.100 -1.507 0.000 0.963 249 G HN 0.190 nan 8.290 nan 0.000 0.590 250 N N -2.596 115.074 118.700 -1.717 0.000 2.815 250 N HA -0.187 4.553 4.740 0.000 0.000 0.247 250 N C 0.113 175.341 175.510 -0.469 0.000 1.030 250 N CA 1.441 53.925 53.050 -0.943 0.000 0.881 250 N CB -0.899 37.203 38.487 -0.642 0.000 1.134 250 N HN 1.140 nan 8.380 nan 0.000 0.582 251 L N 0.714 121.713 121.223 -0.374 0.000 2.265 251 L HA 0.477 4.817 4.340 0.000 0.000 0.288 251 L C -0.418 176.353 176.870 -0.165 0.000 1.058 251 L CA -0.747 53.954 54.840 -0.231 0.000 0.809 251 L CB 1.378 43.303 42.059 -0.223 0.000 1.179 251 L HN -0.031 nan 8.230 nan 0.000 0.429 252 V N 6.755 126.593 119.914 -0.126 0.000 2.270 252 V HA 0.229 4.349 4.120 0.000 0.000 0.263 252 V C 0.403 176.476 176.094 -0.035 0.000 1.066 252 V CA -0.671 61.597 62.300 -0.053 0.000 0.857 252 V CB 0.931 32.738 31.823 -0.027 0.000 1.099 252 V HN 0.571 nan 8.190 nan 0.000 0.476 253 V N 8.458 128.264 119.914 -0.180 0.000 2.673 253 V HA 0.129 4.249 4.120 0.000 0.000 0.303 253 V C -1.757 174.278 176.094 -0.099 0.000 1.046 253 V CA -0.855 61.258 62.300 -0.311 0.000 1.126 253 V CB 1.605 33.006 31.823 -0.704 0.000 0.934 253 V HN 0.677 nan 8.190 nan 0.000 0.487 254 P HA 0.245 nan 4.420 nan 0.000 0.275 254 P C -0.001 177.315 177.300 0.026 0.000 1.228 254 P CA -0.138 62.957 63.100 -0.007 0.000 0.786 254 P CB 0.808 32.486 31.700 -0.037 0.000 0.927 255 R N 1.580 122.022 120.500 -0.097 0.000 2.302 255 R HA 0.172 4.513 4.340 0.000 0.000 0.187 255 R C -0.305 175.641 176.300 -0.592 0.000 0.904 255 R CA 0.302 56.260 56.100 -0.237 0.000 1.105 255 R CB 0.459 30.652 30.300 -0.179 0.000 1.239 255 R HN 0.417 nan 8.270 nan 0.000 0.620 256 Y N 0.558 120.646 120.300 -0.353 0.000 2.326 256 Y HA 0.615 5.165 4.550 0.001 0.000 0.331 256 Y C -0.117 175.188 175.900 -0.991 0.000 0.962 256 Y CA -0.891 56.833 58.100 -0.626 0.000 1.167 256 Y CB 2.117 40.307 38.460 -0.450 0.000 1.148 256 Y HN 0.144 nan 8.280 nan 0.000 0.463 257 A N 2.904 125.000 122.820 -1.207 0.000 2.309 257 A HA 0.915 5.236 4.320 0.000 0.000 0.317 257 A C -1.670 175.135 177.584 -1.299 0.000 1.134 257 A CA -0.651 50.681 52.037 -1.175 0.000 0.866 257 A CB 0.831 19.317 19.000 -0.856 0.000 1.329 257 A HN 0.566 nan 8.150 nan 0.000 0.477 258 F N 0.032 119.980 119.950 -0.003 0.000 2.499 258 F HA 0.594 5.121 4.527 0.001 0.000 0.333 258 F C 0.609 176.607 175.800 0.330 0.000 1.138 258 F CA -0.572 57.549 58.000 0.201 0.000 0.945 258 F CB 1.663 40.728 39.000 0.109 0.000 1.181 258 F HN 0.641 nan 8.300 nan 0.000 0.435 259 A N 6.218 129.363 122.820 0.541 0.000 2.366 259 A HA 0.855 5.175 4.320 0.000 0.000 0.272 259 A C -0.219 177.510 177.584 0.242 0.000 1.135 259 A CA -0.212 52.016 52.037 0.319 0.000 0.804 259 A CB 0.221 19.307 19.000 0.143 0.000 1.064 259 A HN 0.898 nan 8.150 nan 0.000 0.499 260 M N 0.730 120.433 119.600 0.170 0.000 2.643 260 M HA 0.561 5.042 4.480 0.000 0.000 0.276 260 M C -1.497 174.833 176.300 0.050 0.000 1.200 260 M CA -0.503 54.856 55.300 0.099 0.000 0.863 260 M CB 1.719 34.382 32.600 0.105 0.000 1.711 260 M HN 0.421 nan 8.290 nan 0.000 0.492 261 E N 2.181 122.376 120.200 -0.009 0.000 2.145 261 E HA 0.439 4.789 4.350 0.000 0.000 0.262 261 E C -1.094 175.468 176.600 -0.063 0.000 0.883 261 E CA -0.688 55.699 56.400 -0.022 0.000 0.748 261 E CB 1.979 31.662 29.700 -0.028 0.000 1.140 261 E HN 0.561 nan 8.360 nan 0.000 0.417 262 R N 2.318 122.799 120.500 -0.033 0.000 2.594 262 R HA 0.188 4.528 4.340 0.000 0.000 0.272 262 R C 0.198 176.463 176.300 -0.058 0.000 1.074 262 R CA -0.127 55.943 56.100 -0.050 0.000 1.105 262 R CB 0.529 30.829 30.300 -0.001 0.000 1.008 262 R HN 0.423 nan 8.270 nan 0.000 0.472 263 N N -0.289 118.363 118.700 -0.081 0.000 2.443 263 N HA 0.168 4.908 4.740 0.000 0.000 0.294 263 N C 1.024 176.515 175.510 -0.031 0.000 1.289 263 N CA 0.223 53.235 53.050 -0.064 0.000 0.966 263 N CB 0.526 38.960 38.487 -0.088 0.000 1.122 263 N HN 0.596 nan 8.380 nan 0.000 0.569 264 A N -0.613 122.194 122.820 -0.022 0.000 1.930 264 A HA 0.310 4.630 4.320 0.000 0.000 0.217 264 A C 0.797 178.378 177.584 -0.005 0.000 1.175 264 A CA 1.641 53.673 52.037 -0.008 0.000 0.627 264 A CB -0.891 18.105 19.000 -0.006 0.000 0.815 264 A HN 0.795 nan 8.150 nan 0.000 0.443 265 G N -3.948 104.846 108.800 -0.010 0.000 2.316 265 G HA2 0.550 4.510 3.960 0.000 0.000 0.468 265 G HA3 0.550 4.510 3.960 0.000 0.000 0.468 265 G C -0.381 174.519 174.900 0.001 0.000 1.523 265 G CA -0.272 44.825 45.100 -0.005 0.000 0.972 265 G HN 1.328 nan 8.290 nan 0.000 0.667 266 G N -1.234 107.584 108.800 0.031 0.000 2.766 266 G HA2 0.773 4.734 3.960 0.000 0.000 0.288 266 G HA3 0.773 4.734 3.960 0.000 0.000 0.288 266 G C -1.490 173.425 174.900 0.024 0.000 1.408 266 G CA -0.799 44.297 45.100 -0.007 0.000 0.852 266 G HN 0.939 nan 8.290 nan 0.000 0.487 267 I N 0.811 121.364 120.570 -0.028 0.000 2.390 267 I HA 0.342 4.513 4.170 0.000 0.000 0.283 267 I C -0.128 175.956 176.117 -0.054 0.000 1.016 267 I CA -0.222 61.055 61.300 -0.038 0.000 1.151 267 I CB 1.602 39.544 38.000 -0.097 0.000 1.293 267 I HN 0.228 nan 8.210 nan 0.000 0.458 268 I N 6.882 127.441 120.570 -0.019 0.000 2.416 268 I HA 0.240 4.411 4.170 0.000 0.000 0.288 268 I C -0.118 175.964 176.117 -0.059 0.000 1.051 268 I CA -0.117 61.147 61.300 -0.060 0.000 1.375 268 I CB 0.789 38.759 38.000 -0.050 0.000 1.407 268 I HN 0.429 nan 8.210 nan 0.000 0.516 269 I N 6.348 126.874 120.570 -0.073 0.000 2.442 269 I HA 0.218 4.388 4.170 0.000 0.000 0.279 269 I C 0.060 176.149 176.117 -0.048 0.000 1.081 269 I CA 0.283 61.545 61.300 -0.064 0.000 1.197 269 I CB 0.704 38.668 38.000 -0.060 0.000 1.394 269 I HN 0.462 nan 8.210 nan 0.000 0.488 270 S N 2.692 118.373 115.700 -0.033 0.000 2.627 270 S HA 0.422 4.892 4.470 0.000 0.000 0.283 270 S C -0.084 174.527 174.600 0.019 0.000 1.127 270 S CA -0.597 57.596 58.200 -0.013 0.000 0.863 270 S CB 1.774 64.960 63.200 -0.023 0.000 1.121 270 S HN 0.496 nan 8.310 nan 0.000 0.479 271 D N 1.281 121.696 120.400 0.025 0.000 2.407 271 D HA 0.124 4.764 4.640 0.000 0.000 0.208 271 D C 0.428 176.756 176.300 0.047 0.000 1.083 271 D CA 0.421 54.446 54.000 0.041 0.000 0.844 271 D CB 0.440 41.257 40.800 0.029 0.000 0.967 271 D HN 0.732 nan 8.370 nan 0.000 0.506 272 T N 1.322 115.900 114.554 0.041 0.000 2.908 272 T HA 0.133 4.483 4.350 0.000 0.000 0.301 272 T C -2.362 172.376 174.700 0.064 0.000 1.019 272 T CA -1.212 60.916 62.100 0.046 0.000 1.152 272 T CB 1.016 69.900 68.868 0.028 0.000 0.966 272 T HN -0.112 nan 8.240 nan 0.000 0.540 273 P HA 0.114 nan 4.420 nan 0.000 0.267 273 P C 0.128 177.513 177.300 0.142 0.000 1.205 273 P CA -0.430 62.725 63.100 0.092 0.000 0.765 273 P CB 0.671 32.464 31.700 0.155 0.000 0.828 274 V N 5.240 125.166 119.914 0.019 0.000 2.470 274 V HA 0.143 4.263 4.120 0.000 0.000 0.276 274 V C -0.334 175.764 176.094 0.006 0.000 1.040 274 V CA 0.287 62.596 62.300 0.015 0.000 1.008 274 V CB -0.643 31.129 31.823 -0.085 0.000 0.990 274 V HN 0.537 nan 8.190 nan 0.000 0.477 275 H N 3.762 122.816 119.070 -0.026 0.000 2.754 275 H HA 0.462 5.016 4.556 -0.003 0.000 0.352 275 H C 0.363 175.681 175.328 -0.015 0.000 1.213 275 H CA -0.374 55.661 56.048 -0.021 0.000 1.244 275 H CB 1.659 31.419 29.762 -0.003 0.000 1.843 275 H HN 0.641 nan 8.280 nan 0.000 0.587 276 D N -0.046 120.423 120.400 0.115 0.000 2.349 276 D HA -0.018 4.622 4.640 0.000 0.000 0.224 276 D C 0.133 176.483 176.300 0.083 0.000 1.029 276 D CA 0.077 54.115 54.000 0.063 0.000 0.879 276 D CB -0.404 40.413 40.800 0.028 0.000 0.906 276 D HN 0.462 nan 8.370 nan 0.000 0.528 277 c N -0.061 118.609 118.600 0.116 0.000 2.758 277 c HA 0.377 4.948 4.570 0.000 0.000 0.371 277 c C 0.614 174.741 174.090 0.061 0.000 1.342 277 c CA -1.196 55.177 56.329 0.072 0.000 2.257 277 c CB -0.350 42.190 42.510 0.051 0.000 2.621 277 c HN 0.262 nan 8.230 nan 0.000 0.730 278 N N 0.239 118.966 118.700 0.045 0.000 2.576 278 N HA 0.475 5.215 4.740 0.000 0.000 0.269 278 N C -0.315 175.217 175.510 0.038 0.000 1.058 278 N CA -0.081 52.995 53.050 0.044 0.000 0.860 278 N CB 1.187 39.694 38.487 0.034 0.000 1.249 278 N HN 1.016 nan 8.380 nan 0.000 0.525 279 T N -0.974 113.607 114.554 0.045 0.000 2.923 279 T HA 0.466 4.816 4.350 0.000 0.000 0.281 279 T C 1.090 175.805 174.700 0.025 0.000 0.995 279 T CA -0.356 61.761 62.100 0.029 0.000 0.985 279 T CB 1.297 70.177 68.868 0.019 0.000 1.114 279 T HN 0.413 nan 8.240 nan 0.000 0.548 280 T N -3.680 110.880 114.554 0.010 0.000 2.975 280 T HA 0.275 4.625 4.350 0.000 0.000 0.257 280 T C 0.405 175.098 174.700 -0.012 0.000 1.003 280 T CA -0.338 61.764 62.100 0.003 0.000 0.932 280 T CB -0.267 68.601 68.868 -0.001 0.000 1.087 280 T HN 0.746 nan 8.240 nan 0.000 0.512 281 c N 2.420 121.008 118.600 -0.020 0.000 2.505 281 c HA 0.743 5.313 4.570 0.000 0.000 0.342 281 c C -1.450 172.600 174.090 -0.067 0.000 1.121 281 c CA -0.438 55.867 56.329 -0.041 0.000 1.306 281 c CB 0.632 43.128 42.510 -0.023 0.000 1.897 281 c HN 0.524 nan 8.230 nan 0.000 0.446 282 Q N 3.139 122.860 119.800 -0.133 0.000 2.333 282 Q HA 0.739 5.079 4.340 0.000 0.000 0.267 282 Q C -0.508 175.344 176.000 -0.247 0.000 1.012 282 Q CA 0.197 55.877 55.803 -0.204 0.000 0.824 282 Q CB 1.933 30.456 28.738 -0.357 0.000 1.290 282 Q HN 0.787 nan 8.270 nan 0.000 0.449 283 T N 5.349 119.759 114.554 -0.240 0.000 2.887 283 T HA 0.399 4.749 4.350 0.000 0.000 0.288 283 T C -2.073 172.408 174.700 -0.364 0.000 1.021 283 T CA -1.552 60.357 62.100 -0.319 0.000 1.000 283 T CB 1.553 70.275 68.868 -0.243 0.000 1.034 283 T HN 0.430 nan 8.240 nan 0.000 0.467 284 P HA 0.041 nan 4.420 nan 0.000 0.222 284 P C 1.175 178.341 177.300 -0.224 0.000 1.147 284 P CA 0.839 63.743 63.100 -0.326 0.000 0.790 284 P CB 0.317 31.803 31.700 -0.357 0.000 0.780 285 K N -1.160 119.074 120.400 -0.277 0.000 2.116 285 K HA 0.203 4.524 4.320 0.000 0.000 0.203 285 K C 1.109 177.520 176.600 -0.315 0.000 1.052 285 K CA 0.962 57.092 56.287 -0.261 0.000 0.952 285 K CB -0.030 32.246 32.500 -0.373 0.000 0.729 285 K HN 0.195 nan 8.250 nan 0.000 0.446 286 G N -0.807 107.799 108.800 -0.324 0.000 2.320 286 G HA2 0.424 4.384 3.960 0.000 0.000 0.297 286 G HA3 0.424 4.384 3.960 0.000 0.000 0.297 286 G C -1.923 172.940 174.900 -0.062 0.000 1.344 286 G CA -0.422 44.620 45.100 -0.097 0.000 0.851 286 G HN 0.161 nan 8.290 nan 0.000 0.567 287 A N -0.848 121.995 122.820 0.039 0.000 2.282 287 A HA 0.877 5.197 4.320 0.000 0.000 0.319 287 A C -0.391 177.227 177.584 0.057 0.000 1.121 287 A CA -0.599 51.450 52.037 0.020 0.000 0.836 287 A CB 0.797 19.805 19.000 0.014 0.000 1.146 287 A HN 0.887 nan 8.150 nan 0.000 0.494 288 I N 1.795 122.383 120.570 0.030 0.000 2.382 288 I HA 0.198 4.368 4.170 0.000 0.000 0.286 288 I C -0.037 176.092 176.117 0.020 0.000 1.002 288 I CA -0.465 60.858 61.300 0.039 0.000 1.135 288 I CB 1.548 39.573 38.000 0.042 0.000 1.288 288 I HN 0.620 nan 8.210 nan 0.000 0.448 289 N N 6.090 124.801 118.700 0.018 0.000 2.663 289 N HA 0.041 4.781 4.740 0.000 0.000 0.250 289 N C 1.043 176.556 175.510 0.005 0.000 1.129 289 N CA 0.142 53.197 53.050 0.008 0.000 0.995 289 N CB 0.489 38.979 38.487 0.005 0.000 1.324 289 N HN 0.841 nan 8.380 nan 0.000 0.512 290 T N 1.224 115.778 114.554 0.001 0.000 2.034 290 T HA -0.317 4.033 4.350 0.000 0.000 0.122 290 T C 1.265 175.957 174.700 -0.014 0.000 2.001 290 T CA 1.961 64.056 62.100 -0.008 0.000 1.042 290 T CB -0.967 67.891 68.868 -0.016 0.000 0.865 290 T HN 0.590 nan 8.240 nan 0.000 0.368 291 S N 0.100 115.786 115.700 -0.024 0.000 4.155 291 S HA -0.208 4.262 4.470 0.000 0.000 0.346 291 S C 0.427 174.995 174.600 -0.053 0.000 1.863 291 S CA 1.201 59.383 58.200 -0.030 0.000 4.245 291 S CB -2.110 61.079 63.200 -0.018 0.000 0.217 291 S HN 0.859 nan 8.310 nan 0.000 0.454 292 L N 3.585 124.777 121.223 -0.052 0.000 2.492 292 L HA 0.179 4.519 4.340 0.000 0.000 0.280 292 L C -1.208 175.556 176.870 -0.177 0.000 1.240 292 L CA -0.415 54.376 54.840 -0.082 0.000 0.831 292 L CB -0.168 41.874 42.059 -0.028 0.000 1.100 292 L HN 0.426 nan 8.230 nan 0.000 0.505 293 P HA 0.099 nan 4.420 nan 0.000 0.252 293 P C -0.360 176.394 177.300 -0.911 0.000 1.218 293 P CA 0.632 63.325 63.100 -0.678 0.000 0.807 293 P CB 0.372 31.514 31.700 -0.929 0.000 1.072 294 F N 0.014 119.964 119.950 -0.000 0.000 2.579 294 F HA 0.700 5.227 4.527 0.000 0.000 0.324 294 F C 0.453 176.253 175.800 0.000 0.000 1.058 294 F CA -0.961 57.033 58.000 -0.009 0.000 0.944 294 F CB 1.443 40.424 39.000 -0.032 0.000 1.245 294 F HN -0.295 nan 8.300 nan 0.000 0.477 295 Q N 2.067 121.978 119.800 0.185 0.000 2.327 295 Q HA 0.234 4.575 4.340 0.000 0.000 0.265 295 Q C -1.565 174.488 176.000 0.088 0.000 0.993 295 Q CA -0.467 55.416 55.803 0.133 0.000 0.885 295 Q CB 1.990 30.816 28.738 0.146 0.000 1.379 295 Q HN 0.841 nan 8.270 nan 0.000 0.408 296 N N 4.883 123.624 118.700 0.069 0.000 2.204 296 N HA 0.065 4.805 4.740 0.000 0.000 0.219 296 N C 0.846 176.508 175.510 0.254 0.000 1.151 296 N CA -0.074 52.971 53.050 -0.008 0.000 0.867 296 N CB 0.245 38.687 38.487 -0.074 0.000 1.043 296 N HN 0.526 nan 8.380 nan 0.000 0.516 297 I N 0.125 120.873 120.570 0.297 0.000 2.133 297 I HA -0.066 4.104 4.170 0.000 0.000 0.238 297 I C 0.405 176.676 176.117 0.257 0.000 1.074 297 I CA 1.413 62.868 61.300 0.258 0.000 1.342 297 I CB -0.894 37.226 38.000 0.201 0.000 1.053 297 I HN 0.324 nan 8.210 nan 0.000 0.404 298 H N 0.393 119.530 119.070 0.112 0.000 3.123 298 H HA 0.172 4.728 4.556 0.000 0.000 0.346 298 H C -2.175 172.779 175.328 -0.623 0.000 1.138 298 H CA -0.884 55.025 56.048 -0.233 0.000 1.273 298 H CB 2.939 32.589 29.762 -0.186 0.000 1.926 298 H HN -0.197 nan 8.280 nan 0.000 0.524 299 P HA 0.085 nan 4.420 nan 0.000 0.231 299 P C 0.402 177.588 177.300 -0.191 0.000 1.168 299 P CA 0.553 63.123 63.100 -0.883 0.000 0.779 299 P CB 1.024 32.179 31.700 -0.909 0.000 0.844 300 I N 1.359 121.992 120.570 0.104 0.000 2.313 300 I HA 0.170 4.340 4.170 0.000 0.000 0.286 300 I C 0.744 176.783 176.117 -0.130 0.000 1.091 300 I CA -0.289 61.012 61.300 0.002 0.000 1.216 300 I CB 0.851 38.872 38.000 0.035 0.000 1.434 300 I HN -0.083 nan 8.210 nan 0.000 0.487 301 T N 3.842 118.332 114.554 -0.107 0.000 2.940 301 T HA 0.799 5.149 4.350 0.000 0.000 0.288 301 T C -0.441 174.177 174.700 -0.137 0.000 1.045 301 T CA -0.751 61.267 62.100 -0.136 0.000 1.018 301 T CB 2.060 70.884 68.868 -0.073 0.000 1.151 301 T HN 0.233 nan 8.240 nan 0.000 0.529 302 I N 1.069 121.538 120.570 -0.168 0.000 2.478 302 I HA 0.671 4.842 4.170 0.000 0.000 0.287 302 I C 0.697 176.747 176.117 -0.112 0.000 1.042 302 I CA -0.538 60.669 61.300 -0.154 0.000 1.067 302 I CB 1.253 39.108 38.000 -0.243 0.000 1.233 302 I HN 1.292 nan 8.210 nan 0.000 0.431 303 G N 4.994 113.756 108.800 -0.063 0.000 2.342 303 G HA2 -0.142 3.819 3.960 0.000 0.000 0.220 303 G HA3 -0.142 3.819 3.960 0.000 0.000 0.220 303 G C -0.768 174.116 174.900 -0.026 0.000 1.243 303 G CA -0.851 44.227 45.100 -0.038 0.000 1.083 303 G HN 0.715 nan 8.290 nan 0.000 0.500 304 K N 0.399 120.787 120.400 -0.020 0.000 2.110 304 K HA 0.483 4.804 4.320 0.000 0.000 0.260 304 K C -0.266 176.322 176.600 -0.019 0.000 1.126 304 K CA -0.198 56.078 56.287 -0.018 0.000 1.005 304 K CB -0.966 31.525 32.500 -0.015 0.000 1.336 304 K HN 0.605 nan 8.250 nan 0.000 0.369 305 c N 4.530 123.121 118.600 -0.016 0.000 2.435 305 c HA 0.536 5.106 4.570 0.000 0.000 0.333 305 c C -2.165 171.922 174.090 -0.005 0.000 1.202 305 c CA -1.662 54.662 56.329 -0.008 0.000 1.830 305 c CB 0.874 43.382 42.510 -0.003 0.000 2.326 305 c HN 0.696 nan 8.230 nan 0.000 0.507 306 P HA 0.218 nan 4.420 nan 0.000 0.275 306 P C -0.759 176.572 177.300 0.053 0.000 1.228 306 P CA -0.321 62.763 63.100 -0.025 0.000 0.786 306 P CB 0.396 32.076 31.700 -0.034 0.000 0.927 307 K N 1.754 122.193 120.400 0.065 0.000 2.489 307 K HA -0.002 4.319 4.320 0.000 0.000 0.278 307 K C -0.202 176.550 176.600 0.253 0.000 1.000 307 K CA 0.141 56.540 56.287 0.187 0.000 1.012 307 K CB -0.283 32.360 32.500 0.238 0.000 0.903 307 K HN 0.508 nan 8.250 nan 0.000 0.485 308 Y N 2.965 123.330 120.300 0.109 0.000 2.393 308 Y HA 0.214 4.764 4.550 -0.000 0.000 0.338 308 Y C -0.071 175.870 175.900 0.068 0.000 1.029 308 Y CA -0.548 57.601 58.100 0.082 0.000 1.239 308 Y CB 0.456 38.945 38.460 0.048 0.000 1.170 308 Y HN 0.302 nan 8.280 nan 0.000 0.515 309 V N 3.785 123.361 119.914 -0.564 0.000 2.864 309 V HA 0.501 4.621 4.120 0.000 0.000 0.314 309 V C 0.488 176.174 176.094 -0.680 0.000 1.073 309 V CA -1.169 60.846 62.300 -0.474 0.000 0.956 309 V CB 2.132 33.791 31.823 -0.275 0.000 1.023 309 V HN 0.788 nan 8.190 nan 0.000 0.435 310 K N 0.848 121.012 120.400 -0.392 0.000 2.459 310 K HA 0.182 4.503 4.320 0.000 0.000 0.193 310 K C 0.757 177.247 176.600 -0.182 0.000 1.030 310 K CA 0.243 56.376 56.287 -0.255 0.000 1.026 310 K CB 0.077 32.499 32.500 -0.130 0.000 0.809 310 K HN 0.846 nan 8.250 nan 0.000 0.504 311 S N 0.741 116.327 115.700 -0.191 0.000 2.552 311 S HA -0.053 4.417 4.470 0.000 0.000 0.289 311 S C 1.274 175.815 174.600 -0.098 0.000 1.304 311 S CA 0.084 58.202 58.200 -0.136 0.000 1.063 311 S CB 1.363 64.472 63.200 -0.151 0.000 0.848 311 S HN 0.416 nan 8.310 nan 0.000 0.499 312 T N -0.104 114.412 114.554 -0.064 0.000 2.976 312 T HA 0.103 4.453 4.350 0.000 0.000 0.257 312 T C 0.304 174.989 174.700 -0.025 0.000 1.051 312 T CA 0.214 62.292 62.100 -0.037 0.000 1.141 312 T CB -0.253 68.598 68.868 -0.028 0.000 0.881 312 T HN 0.725 nan 8.240 nan 0.000 0.461 313 K N 0.637 121.019 120.400 -0.030 0.000 2.535 313 K HA 0.585 4.905 4.320 0.000 0.000 0.251 313 K C -1.737 174.850 176.600 -0.022 0.000 0.942 313 K CA -0.903 55.374 56.287 -0.017 0.000 0.798 313 K CB 1.900 34.394 32.500 -0.011 0.000 1.267 313 K HN 0.093 nan 8.250 nan 0.000 0.434 314 L N 2.887 124.109 121.223 -0.001 0.000 2.637 314 L HA 0.387 4.727 4.340 0.000 0.000 0.241 314 L C -0.378 176.508 176.870 0.027 0.000 1.398 314 L CA -0.489 54.354 54.840 0.005 0.000 0.895 314 L CB 1.017 43.088 42.059 0.020 0.000 1.183 314 L HN 0.572 nan 8.230 nan 0.000 0.497 315 R N 1.749 122.257 120.500 0.014 0.000 2.202 315 R HA 0.389 4.729 4.340 0.000 0.000 0.334 315 R C -0.895 175.418 176.300 0.022 0.000 1.036 315 R CA -0.545 55.567 56.100 0.020 0.000 0.878 315 R CB 0.834 31.142 30.300 0.014 0.000 1.067 315 R HN 0.216 nan 8.270 nan 0.000 0.457 316 L N 4.237 125.479 121.223 0.031 0.000 2.264 316 L HA 0.416 4.756 4.340 0.000 0.000 0.289 316 L C -0.176 176.712 176.870 0.031 0.000 1.044 316 L CA -0.074 54.784 54.840 0.030 0.000 0.807 316 L CB 1.025 43.107 42.059 0.037 0.000 1.192 316 L HN 0.791 nan 8.230 nan 0.000 0.425 317 A N 3.377 126.214 122.820 0.027 0.000 2.462 317 A HA 0.433 4.753 4.320 0.000 0.000 0.243 317 A C 1.054 178.659 177.584 0.035 0.000 1.076 317 A CA 0.434 52.492 52.037 0.035 0.000 0.773 317 A CB 0.204 19.220 19.000 0.026 0.000 1.010 317 A HN 0.888 nan 8.150 nan 0.000 0.493 318 T N 0.332 114.917 114.554 0.052 0.000 3.058 318 T HA 0.378 4.729 4.350 0.000 0.000 0.247 318 T C 1.111 175.832 174.700 0.035 0.000 0.987 318 T CA 0.665 62.786 62.100 0.035 0.000 1.062 318 T CB -0.495 68.393 68.868 0.032 0.000 1.048 318 T HN 0.996 nan 8.240 nan 0.000 0.468 319 G N 2.079 110.935 108.800 0.094 0.000 2.510 319 G HA2 0.614 4.574 3.960 0.000 0.000 0.280 319 G HA3 0.614 4.574 3.960 0.000 0.000 0.280 319 G C -0.354 174.601 174.900 0.091 0.000 1.386 319 G CA -0.757 44.420 45.100 0.129 0.000 1.047 319 G HN 0.661 nan 8.290 nan 0.000 0.527 320 L N -2.672 118.617 121.223 0.110 0.000 2.397 320 L HA 0.700 5.041 4.340 0.000 0.000 0.266 320 L C 0.756 177.656 176.870 0.051 0.000 1.040 320 L CA -1.307 53.562 54.840 0.047 0.000 0.800 320 L CB 0.873 42.940 42.059 0.013 0.000 1.324 320 L HN 0.423 nan 8.230 nan 0.000 0.469 321 R N 1.292 121.790 120.500 -0.004 0.000 2.446 321 R HA 0.010 4.351 4.340 0.000 0.000 0.314 321 R C -0.454 175.887 176.300 0.068 0.000 1.003 321 R CA 0.036 56.143 56.100 0.011 0.000 1.018 321 R CB -0.191 30.093 30.300 -0.027 0.000 0.945 321 R HN 0.725 nan 8.270 nan 0.000 0.419 322 N N 4.813 123.552 118.700 0.066 0.000 2.402 322 N HA 0.073 4.814 4.740 0.000 0.000 0.259 322 N C -0.961 174.589 175.510 0.067 0.000 1.167 322 N CA 0.031 53.123 53.050 0.070 0.000 0.949 322 N CB 0.320 38.825 38.487 0.031 0.000 1.212 322 N HN 0.493 nan 8.380 nan 0.000 0.493 323 I N 5.234 125.869 120.570 0.108 0.000 2.697 323 I HA 0.271 4.442 4.170 0.000 0.000 0.279 323 I C -1.514 174.622 176.117 0.032 0.000 1.171 323 I CA -1.301 60.055 61.300 0.093 0.000 1.135 323 I CB 1.495 39.602 38.000 0.179 0.000 1.445 323 I HN 0.419 nan 8.210 nan 0.000 0.541 324 P HA 0.148 nan 4.420 nan 0.000 0.240 324 P C 0.266 177.542 177.300 -0.041 0.000 1.190 324 P CA 0.539 63.612 63.100 -0.045 0.000 0.781 324 P CB 0.342 32.012 31.700 -0.051 0.000 0.931 325 S N 0.000 115.688 115.700 -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 63.194 63.200 -0.010 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517