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 3c7e_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTTIAKHI GNSNPLIDHH LGADPVALTY NGRVYIYMSS DDYEYNSNGT DATA SEQUENCE IKDNSFANLN RVFVISSADM VNWTDHGAIP VAGANGANGG RGIAKWAGAS DATA SEQUENCE WAPSIAVKKI NGKDKFFLYF ANSGGGIGVL TADSPIGPWT DPIGKPLVTP DATA SEQUENCE STPGMSGVVW LFDPAVFVDD DGTGYLYAGG GVPGVSNPTQ GQWANPKTAR DATA SEQUENCE VIKLGPDMTS VVGSASTIDA PFMFEDSGLH KYNGTYYYSY CINFGGTHPA DATA SEQUENCE DKPPGEIGYM TSSSPMGPFT YRGHFLKNPG AFFGGGGNNH HAVFNFKNEW DATA SEQUENCE YVVYHAQTVS SALFGAGKGY RSPHINKLVH NADGSIQEVA ANYAGVTQIS DATA SEQUENCE NLNPYNRVEA ETFAWNGRIL TEKSTAPGGP VNNQHVTSIQ NGDWIAVGNA DATA SEQUENCE DFGAGGARSF KANVASTLGG KIEVRLDSAD GKLVGTLNVP STGGAQTWRE DATA SEQUENCE IETAVSGATG VHKVFFVFTG TGTGNLFNFD YWQFTQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.047 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 18.863 19.000 -0.229 0.000 0.831 2 T N -1.672 112.968 114.554 0.143 0.000 3.019 2 T HA 0.265 4.618 4.350 0.005 0.000 0.247 2 T C 0.920 175.723 174.700 0.172 0.000 0.992 2 T CA 0.948 63.113 62.100 0.109 0.000 1.036 2 T CB -0.205 68.704 68.868 0.069 0.000 1.063 2 T HN 0.740 nan 8.240 nan 0.000 0.476 3 S N 3.105 118.952 115.700 0.245 0.000 2.568 3 S HA 0.444 4.917 4.470 0.005 0.000 0.282 3 S C 0.521 175.333 174.600 0.354 0.000 1.338 3 S CA -0.272 58.052 58.200 0.207 0.000 1.045 3 S CB 0.718 63.963 63.200 0.074 0.000 0.873 3 S HN 0.821 nan 8.310 nan 0.000 0.516 4 T N -0.715 113.967 114.554 0.214 0.000 2.945 4 T HA 0.602 4.955 4.350 0.005 0.000 0.286 4 T C 0.109 174.935 174.700 0.209 0.000 1.025 4 T CA -1.050 61.201 62.100 0.252 0.000 1.039 4 T CB 0.977 69.933 68.868 0.148 0.000 1.068 4 T HN 0.587 nan 8.240 nan 0.000 0.497 5 T N 0.424 115.162 114.554 0.307 0.000 2.919 5 T HA 0.335 4.688 4.350 0.005 0.000 0.302 5 T C 1.539 176.351 174.700 0.187 0.000 1.031 5 T CA -0.766 61.484 62.100 0.251 0.000 1.127 5 T CB 0.073 69.190 68.868 0.414 0.000 0.952 5 T HN 0.562 nan 8.240 nan 0.000 0.540 6 I N 1.711 122.329 120.570 0.080 0.000 2.133 6 I HA -0.006 4.167 4.170 0.005 0.000 0.238 6 I C 2.442 178.567 176.117 0.013 0.000 1.074 6 I CA 1.772 63.094 61.300 0.037 0.000 1.342 6 I CB -0.418 37.577 38.000 -0.009 0.000 1.053 6 I HN 0.865 nan 8.210 nan 0.000 0.404 7 A N -1.172 121.580 122.820 -0.115 0.000 1.999 7 A HA 0.156 4.480 4.320 0.005 0.000 0.190 7 A C 1.008 178.258 177.584 -0.556 0.000 1.737 7 A CA -0.273 51.599 52.037 -0.274 0.000 1.257 7 A CB 0.259 19.221 19.000 -0.063 0.000 1.401 7 A HN 0.089 nan 8.150 nan 0.000 0.430 8 K N 2.328 122.575 120.400 -0.255 0.000 2.250 8 K HA 0.284 4.607 4.320 0.005 0.000 0.280 8 K C -1.028 175.622 176.600 0.083 0.000 1.098 8 K CA -0.458 55.792 56.287 -0.061 0.000 0.916 8 K CB -0.023 32.540 32.500 0.105 0.000 1.209 8 K HN 0.465 nan 8.250 nan 0.000 0.461 9 H N 3.509 122.709 119.070 0.218 0.000 2.511 9 H HA 0.170 4.729 4.556 0.005 0.000 0.346 9 H C 0.613 175.872 175.328 -0.114 0.000 1.128 9 H CA -0.644 55.458 56.048 0.091 0.000 1.342 9 H CB 0.805 30.571 29.762 0.007 0.000 1.470 9 H HN 0.489 nan 8.280 nan 0.000 0.546 10 I N 1.106 121.495 120.570 -0.301 0.000 2.826 10 I HA -0.078 4.095 4.170 0.005 0.000 0.295 10 I C 1.485 177.168 176.117 -0.723 0.000 1.213 10 I CA 1.467 62.063 61.300 -1.172 0.000 1.436 10 I CB 0.134 37.768 38.000 -0.610 0.000 1.348 10 I HN 0.972 nan 8.210 nan 0.000 0.570 11 G N 3.831 112.119 108.800 -0.854 0.000 2.217 11 G HA2 -0.241 3.723 3.960 0.005 0.000 0.246 11 G HA3 -0.241 3.723 3.960 0.005 0.000 0.246 11 G C 0.087 175.121 174.900 0.223 0.000 0.990 11 G CA -0.359 44.671 45.100 -0.117 0.000 0.627 11 G HN 0.570 nan 8.290 nan 0.000 0.522 12 N N -0.137 118.769 118.700 0.344 0.000 2.430 12 N HA 0.697 5.440 4.740 0.005 0.000 0.298 12 N C 0.719 176.524 175.510 0.490 0.000 1.130 12 N CA 0.019 53.297 53.050 0.380 0.000 0.894 12 N CB 1.789 40.460 38.487 0.306 0.000 1.209 12 N HN 0.002 nan 8.380 nan 0.000 0.503 13 S N -0.072 115.811 115.700 0.307 0.000 2.512 13 S HA 0.240 4.713 4.470 0.005 0.000 0.216 13 S C -0.019 174.626 174.600 0.074 0.000 1.006 13 S CA -0.156 58.175 58.200 0.218 0.000 0.915 13 S CB 0.108 63.426 63.200 0.197 0.000 0.824 13 S HN 0.470 nan 8.310 nan 0.000 0.497 14 N N 2.286 120.988 118.700 0.003 0.000 2.314 14 N HA 0.433 5.176 4.740 0.005 0.000 0.304 14 N C -2.980 172.387 175.510 -0.238 0.000 1.073 14 N CA -1.733 51.121 53.050 -0.328 0.000 0.822 14 N CB 1.283 39.417 38.487 -0.588 0.000 1.280 14 N HN 0.032 nan 8.380 nan 0.000 0.489 15 P HA 0.096 nan 4.420 nan 0.000 0.271 15 P C 1.036 178.132 177.300 -0.339 0.000 1.233 15 P CA -0.285 62.483 63.100 -0.554 0.000 0.789 15 P CB 1.208 32.757 31.700 -0.251 0.000 0.951 16 L N 0.278 121.249 121.223 -0.421 0.000 2.079 16 L HA -0.070 4.273 4.340 0.005 0.000 0.210 16 L C 1.348 177.920 176.870 -0.497 0.000 1.081 16 L CA 1.664 56.156 54.840 -0.579 0.000 0.752 16 L CB -0.661 40.738 42.059 -1.100 0.000 0.896 16 L HN 0.430 nan 8.230 nan 0.000 0.433 17 I N -4.271 116.064 120.570 -0.392 0.000 2.894 17 I HA 0.347 4.520 4.170 0.005 0.000 0.302 17 I C -0.848 175.169 176.117 -0.166 0.000 1.188 17 I CA -0.803 60.353 61.300 -0.240 0.000 1.014 17 I CB 2.161 39.921 38.000 -0.401 0.000 1.242 17 I HN -0.128 nan 8.210 nan 0.000 0.430 18 D N 1.068 121.461 120.400 -0.010 0.000 2.516 18 D HA -0.029 4.614 4.640 0.005 0.000 0.241 18 D C 1.077 177.400 176.300 0.038 0.000 1.246 18 D CA 0.171 54.160 54.000 -0.019 0.000 0.808 18 D CB -0.369 40.432 40.800 0.001 0.000 1.147 18 D HN 0.767 nan 8.370 nan 0.000 0.527 19 H N 0.314 119.348 119.070 -0.061 0.000 2.551 19 H HA 0.167 4.726 4.556 0.005 0.000 0.266 19 H C -0.197 175.173 175.328 0.069 0.000 0.977 19 H CA 0.962 57.019 56.048 0.015 0.000 1.163 19 H CB -0.490 29.333 29.762 0.103 0.000 1.381 19 H HN 0.487 nan 8.280 nan 0.000 0.581 20 H N -1.979 116.894 119.070 -0.329 0.000 2.902 20 H HA 0.559 5.118 4.556 0.006 0.000 0.297 20 H C -1.270 173.929 175.328 -0.215 0.000 1.406 20 H CA -1.045 54.857 56.048 -0.243 0.000 1.134 20 H CB 0.528 30.067 29.762 -0.372 0.000 1.833 20 H HN -0.001 nan 8.280 nan 0.000 0.527 21 L N -0.197 121.078 121.223 0.087 0.000 2.448 21 L HA 0.804 5.147 4.340 0.005 0.000 0.258 21 L C 0.343 177.369 176.870 0.261 0.000 1.104 21 L CA -0.434 54.436 54.840 0.049 0.000 0.800 21 L CB 1.410 43.420 42.059 -0.081 0.000 1.241 21 L HN 1.022 nan 8.230 nan 0.000 0.472 22 G N 0.024 108.894 108.800 0.117 0.000 2.455 22 G HA2 0.583 4.546 3.960 0.005 0.000 0.298 22 G HA3 0.583 4.546 3.960 0.005 0.000 0.298 22 G C -1.585 173.318 174.900 0.004 0.000 1.349 22 G CA -0.030 45.151 45.100 0.136 0.000 1.220 22 G HN 0.768 nan 8.290 nan 0.000 0.598 23 A N 2.121 124.908 122.820 -0.056 0.000 2.313 23 A HA 0.847 5.170 4.320 0.005 0.000 0.323 23 A C 0.268 177.825 177.584 -0.046 0.000 1.133 23 A CA -0.245 51.773 52.037 -0.032 0.000 0.847 23 A CB 0.692 19.587 19.000 -0.175 0.000 1.308 23 A HN 1.087 nan 8.150 nan 0.000 0.475 24 D N -0.382 120.033 120.400 0.025 0.000 2.737 24 D HA -0.106 4.538 4.640 0.005 0.000 0.238 24 D C -2.378 173.781 176.300 -0.235 0.000 1.157 24 D CA 1.083 54.718 54.000 -0.607 0.000 0.694 24 D CB -1.605 38.717 40.800 -0.798 0.000 1.021 24 D HN 0.415 nan 8.370 nan 0.000 0.420 25 P HA 0.321 nan 4.420 nan 0.000 0.277 25 P C -0.137 177.254 177.300 0.151 0.000 1.240 25 P CA -0.403 62.736 63.100 0.064 0.000 0.798 25 P CB 1.937 33.655 31.700 0.031 0.000 0.979 26 V N 1.022 121.031 119.914 0.158 0.000 3.114 26 V HA 0.751 4.874 4.120 0.005 0.000 0.308 26 V C -1.352 174.840 176.094 0.164 0.000 1.168 26 V CA -1.004 61.402 62.300 0.177 0.000 1.015 26 V CB 2.198 34.136 31.823 0.192 0.000 1.050 26 V HN 0.778 nan 8.190 nan 0.000 0.433 27 A N 4.598 127.471 122.820 0.089 0.000 2.331 27 A HA 0.857 5.180 4.320 0.005 0.000 0.320 27 A C -1.280 176.367 177.584 0.104 0.000 1.138 27 A CA -0.506 51.478 52.037 -0.088 0.000 0.790 27 A CB 1.364 19.843 19.000 -0.867 0.000 1.206 27 A HN 1.240 nan 8.150 nan 0.000 0.470 28 L N 2.756 124.122 121.223 0.238 0.000 2.322 28 L HA 0.725 5.068 4.340 0.005 0.000 0.281 28 L C 0.297 177.372 176.870 0.341 0.000 1.014 28 L CA 0.157 55.191 54.840 0.323 0.000 0.815 28 L CB 1.923 44.225 42.059 0.406 0.000 1.247 28 L HN 0.729 nan 8.230 nan 0.000 0.421 29 T N 1.953 116.724 114.554 0.363 0.000 2.767 29 T HA 0.554 4.907 4.350 0.005 0.000 0.284 29 T C -0.929 174.093 174.700 0.537 0.000 0.973 29 T CA -0.422 61.941 62.100 0.439 0.000 0.996 29 T CB 0.868 70.023 68.868 0.479 0.000 0.927 29 T HN 0.565 nan 8.240 nan 0.000 0.456 30 Y N 2.734 123.284 120.300 0.418 0.000 2.287 30 Y HA 0.305 4.859 4.550 0.007 0.000 0.321 30 Y C 0.078 176.187 175.900 0.348 0.000 1.173 30 Y CA -1.065 57.259 58.100 0.373 0.000 1.124 30 Y CB 0.742 39.434 38.460 0.386 0.000 1.201 30 Y HN 1.029 nan 8.280 nan 0.000 0.421 31 N N 4.525 123.078 118.700 -0.245 0.000 2.714 31 N HA -0.233 4.511 4.740 0.005 0.000 0.253 31 N C 0.809 176.301 175.510 -0.030 0.000 1.024 31 N CA 1.004 53.882 53.050 -0.286 0.000 0.726 31 N CB -0.883 37.234 38.487 -0.617 0.000 0.908 31 N HN 1.365 nan 8.380 nan 0.000 0.542 32 G N -0.638 108.208 108.800 0.076 0.000 2.176 32 G HA2 -0.320 3.643 3.960 0.005 0.000 0.253 32 G HA3 -0.320 3.643 3.960 0.005 0.000 0.253 32 G C 0.034 175.108 174.900 0.290 0.000 0.979 32 G CA 0.583 45.748 45.100 0.110 0.000 0.641 32 G HN 0.524 nan 8.290 nan 0.000 0.530 33 R N -0.935 119.758 120.500 0.321 0.000 2.807 33 R HA 0.711 5.054 4.340 0.005 0.000 0.276 33 R C -1.008 175.262 176.300 -0.050 0.000 0.979 33 R CA -0.697 55.445 56.100 0.070 0.000 0.928 33 R CB 2.805 32.942 30.300 -0.272 0.000 1.191 33 R HN 0.331 nan 8.270 nan 0.000 0.471 34 V N 3.113 122.630 119.914 -0.662 0.000 2.417 34 V HA 0.450 4.574 4.120 0.005 0.000 0.291 34 V C -1.478 174.416 176.094 -0.333 0.000 1.024 34 V CA -0.475 61.483 62.300 -0.571 0.000 0.861 34 V CB 0.851 32.031 31.823 -1.072 0.000 0.985 34 V HN 0.588 nan 8.190 nan 0.000 0.436 35 Y N 6.649 126.916 120.300 -0.054 0.000 2.341 35 Y HA 0.625 5.179 4.550 0.007 0.000 0.337 35 Y C 0.228 176.091 175.900 -0.062 0.000 1.014 35 Y CA -1.068 57.011 58.100 -0.034 0.000 1.111 35 Y CB 1.736 40.189 38.460 -0.012 0.000 1.194 35 Y HN 0.371 nan 8.280 nan 0.000 0.462 36 I N 4.363 124.914 120.570 -0.033 0.000 2.362 36 I HA 0.247 4.420 4.170 0.005 0.000 0.289 36 I C -0.875 175.149 176.117 -0.155 0.000 0.994 36 I CA -1.430 59.835 61.300 -0.058 0.000 1.158 36 I CB 0.646 38.528 38.000 -0.197 0.000 1.315 36 I HN 0.587 nan 8.210 nan 0.000 0.451 37 Y N 6.273 126.601 120.300 0.047 0.000 2.360 37 Y HA 0.669 5.222 4.550 0.005 0.000 0.337 37 Y C 0.271 176.176 175.900 0.007 0.000 1.039 37 Y CA -0.645 57.481 58.100 0.044 0.000 1.109 37 Y CB 1.997 40.481 38.460 0.040 0.000 1.201 37 Y HN 0.429 nan 8.280 nan 0.000 0.458 38 M N 0.990 120.657 119.600 0.111 0.000 2.531 38 M HA 0.362 4.846 4.480 0.005 0.000 0.286 38 M C -0.642 175.582 176.300 -0.126 0.000 1.232 38 M CA -0.733 54.569 55.300 0.003 0.000 0.877 38 M CB 2.359 34.976 32.600 0.028 0.000 1.726 38 M HN 0.505 nan 8.290 nan 0.000 0.463 39 S N 1.044 116.624 115.700 -0.200 0.000 2.558 39 S HA 0.076 4.549 4.470 0.005 0.000 0.288 39 S C 0.422 174.709 174.600 -0.520 0.000 1.318 39 S CA -0.475 57.534 58.200 -0.319 0.000 1.056 39 S CB 0.279 63.271 63.200 -0.346 0.000 0.853 39 S HN 0.714 nan 8.310 nan 0.000 0.505 40 S N 1.390 116.665 115.700 -0.709 0.000 4.069 40 S HA 0.134 4.607 4.470 0.005 0.000 0.192 40 S C -0.445 173.816 174.600 -0.566 0.000 1.441 40 S CA -0.831 56.623 58.200 -1.243 0.000 0.994 40 S CB -0.583 61.952 63.200 -1.110 0.000 1.456 40 S HN 0.543 nan 8.310 nan 0.000 0.458 41 D N 2.391 122.603 120.400 -0.314 0.000 2.493 41 D HA 0.377 5.020 4.640 0.005 0.000 0.240 41 D C -0.296 175.988 176.300 -0.027 0.000 1.142 41 D CA 0.973 54.922 54.000 -0.085 0.000 0.872 41 D CB 0.676 41.464 40.800 -0.020 0.000 1.173 41 D HN 0.531 nan 8.370 nan 0.000 0.467 42 D N 0.687 121.066 120.400 -0.036 0.000 2.837 42 D HA 0.144 4.787 4.640 0.005 0.000 0.220 42 D C -1.099 175.076 176.300 -0.209 0.000 1.236 42 D CA -0.602 53.312 54.000 -0.144 0.000 0.838 42 D CB 0.580 41.398 40.800 0.031 0.000 1.647 42 D HN 0.114 nan 8.370 nan 0.000 0.486 43 Y N 1.226 121.383 120.300 -0.238 0.000 2.721 43 Y HA 0.172 4.725 4.550 0.005 0.000 0.329 43 Y C 1.165 176.811 175.900 -0.424 0.000 1.211 43 Y CA 0.479 58.218 58.100 -0.602 0.000 1.512 43 Y CB 0.266 38.390 38.460 -0.560 0.000 1.249 43 Y HN 0.064 nan 8.280 nan 0.000 0.549 44 E N 2.403 122.477 120.200 -0.210 0.000 2.212 44 E HA 0.481 4.834 4.350 0.005 0.000 0.270 44 E C -1.470 174.865 176.600 -0.441 0.000 0.956 44 E CA -0.895 55.412 56.400 -0.155 0.000 0.825 44 E CB 1.356 31.078 29.700 0.036 0.000 1.167 44 E HN 0.493 nan 8.360 nan 0.000 0.400 45 Y N 0.355 120.684 120.300 0.049 0.000 2.512 45 Y HA 0.256 4.809 4.550 0.005 0.000 0.348 45 Y C 0.414 176.315 175.900 0.002 0.000 0.990 45 Y CA -1.184 56.920 58.100 0.007 0.000 1.033 45 Y CB 1.360 39.819 38.460 -0.002 0.000 1.259 45 Y HN 0.389 nan 8.280 nan 0.000 0.461 46 N N 0.086 118.869 118.700 0.140 0.000 2.326 46 N HA 0.005 4.748 4.740 0.005 0.000 0.239 46 N C 0.810 176.371 175.510 0.084 0.000 1.301 46 N CA 0.283 53.381 53.050 0.080 0.000 0.909 46 N CB 0.883 39.397 38.487 0.045 0.000 1.156 46 N HN 0.668 nan 8.380 nan 0.000 0.462 47 S N 0.551 116.280 115.700 0.049 0.000 2.420 47 S HA -0.176 4.297 4.470 0.005 0.000 0.237 47 S C 1.252 175.863 174.600 0.019 0.000 1.023 47 S CA 1.197 59.417 58.200 0.032 0.000 0.991 47 S CB -0.360 62.853 63.200 0.021 0.000 0.792 47 S HN 0.668 nan 8.310 nan 0.000 0.488 48 N N 0.739 119.451 118.700 0.020 0.000 2.370 48 N HA 0.157 4.900 4.740 0.005 0.000 0.198 48 N C 0.910 176.420 175.510 -0.001 0.000 1.156 48 N CA 0.771 53.825 53.050 0.006 0.000 0.839 48 N CB -0.515 37.976 38.487 0.007 0.000 0.989 48 N HN 0.342 nan 8.380 nan 0.000 0.468 49 G N -0.404 108.399 108.800 0.006 0.000 2.148 49 G HA2 -0.305 3.659 3.960 0.005 0.000 0.254 49 G HA3 -0.305 3.659 3.960 0.005 0.000 0.254 49 G C 0.134 175.067 174.900 0.055 0.000 0.981 49 G CA 0.736 45.814 45.100 -0.038 0.000 0.670 49 G HN 0.809 nan 8.290 nan 0.000 0.528 50 T N -1.380 113.231 114.554 0.096 0.000 2.913 50 T HA 0.655 5.009 4.350 0.005 0.000 0.287 50 T C 0.619 175.399 174.700 0.133 0.000 1.008 50 T CA -0.517 61.637 62.100 0.090 0.000 1.067 50 T CB 2.418 71.299 68.868 0.022 0.000 0.996 50 T HN 0.879 nan 8.240 nan 0.000 0.513 51 I N 2.412 122.968 120.570 -0.023 0.000 2.710 51 I HA 0.232 4.406 4.170 0.005 0.000 0.286 51 I C 0.468 176.472 176.117 -0.187 0.000 1.181 51 I CA 0.233 61.361 61.300 -0.287 0.000 1.430 51 I CB 0.083 37.613 38.000 -0.783 0.000 1.367 51 I HN 0.874 nan 8.210 nan 0.000 0.577 52 K N 4.880 125.190 120.400 -0.150 0.000 2.313 52 K HA 0.559 4.882 4.320 0.005 0.000 0.235 52 K C -0.968 175.612 176.600 -0.033 0.000 1.035 52 K CA -1.025 55.217 56.287 -0.076 0.000 0.868 52 K CB 0.571 33.040 32.500 -0.051 0.000 1.232 52 K HN 0.294 nan 8.250 nan 0.000 0.459 53 D N 1.410 121.752 120.400 -0.098 0.000 2.414 53 D HA -0.005 4.638 4.640 0.005 0.000 0.242 53 D C -0.241 175.847 176.300 -0.354 0.000 1.129 53 D CA 0.090 53.960 54.000 -0.217 0.000 0.885 53 D CB 0.416 41.090 40.800 -0.211 0.000 1.198 53 D HN 0.445 nan 8.370 nan 0.000 0.437 54 N N 0.413 118.650 118.700 -0.772 0.000 2.359 54 N HA -0.106 4.637 4.740 0.005 0.000 0.261 54 N C 0.381 175.489 175.510 -0.669 0.000 1.267 54 N CA 0.320 52.906 53.050 -0.773 0.000 0.864 54 N CB 0.392 38.270 38.487 -1.016 0.000 1.063 54 N HN 0.260 nan 8.380 nan 0.000 0.474 55 S N 3.079 118.481 115.700 -0.495 0.000 2.629 55 S HA 0.179 4.653 4.470 0.005 0.000 0.236 55 S C 0.068 174.369 174.600 -0.498 0.000 1.010 55 S CA -0.437 57.422 58.200 -0.567 0.000 0.981 55 S CB -0.328 62.715 63.200 -0.261 0.000 0.919 55 S HN 0.472 nan 8.310 nan 0.000 0.514 56 F N -0.240 119.618 119.950 -0.154 0.000 2.953 56 F HA -0.301 4.229 4.527 0.005 0.000 0.292 56 F C 1.705 177.490 175.800 -0.026 0.000 0.747 56 F CA -0.234 57.665 58.000 -0.169 0.000 1.222 56 F CB -2.190 36.632 39.000 -0.296 0.000 1.457 56 F HN 0.416 nan 8.300 nan 0.000 0.383 57 A N -0.037 122.851 122.820 0.113 0.000 1.972 57 A HA -0.171 4.152 4.320 0.005 0.000 0.219 57 A C 2.003 179.641 177.584 0.090 0.000 1.169 57 A CA 2.027 54.124 52.037 0.099 0.000 0.635 57 A CB -0.357 18.675 19.000 0.054 0.000 0.810 57 A HN 0.452 nan 8.150 nan 0.000 0.446 58 N N -0.029 118.713 118.700 0.069 0.000 2.322 58 N HA 0.126 4.869 4.740 0.005 0.000 0.194 58 N C -0.087 175.412 175.510 -0.018 0.000 1.126 58 N CA 0.180 53.247 53.050 0.029 0.000 0.845 58 N CB 0.123 38.626 38.487 0.027 0.000 0.976 58 N HN 0.425 nan 8.380 nan 0.000 0.475 59 L N 2.033 123.272 121.223 0.027 0.000 2.480 59 L HA 0.136 4.480 4.340 0.005 0.000 0.243 59 L C 0.385 177.278 176.870 0.038 0.000 1.315 59 L CA -0.067 54.763 54.840 -0.016 0.000 1.231 59 L CB -0.560 41.450 42.059 -0.082 0.000 1.444 59 L HN 0.132 nan 8.230 nan 0.000 0.409 60 N N -0.280 118.375 118.700 -0.075 0.000 2.118 60 N HA 0.106 4.849 4.740 0.005 0.000 0.226 60 N C 0.172 175.567 175.510 -0.191 0.000 1.305 60 N CA -0.444 52.538 53.050 -0.113 0.000 0.890 60 N CB 0.689 39.130 38.487 -0.077 0.000 1.118 60 N HN 0.222 nan 8.380 nan 0.000 0.511 61 R N -0.612 119.753 120.500 -0.225 0.000 2.912 61 R HA 0.735 5.079 4.340 0.005 0.000 0.262 61 R C -1.319 174.794 176.300 -0.312 0.000 1.057 61 R CA -1.005 54.950 56.100 -0.241 0.000 0.981 61 R CB 2.380 32.589 30.300 -0.152 0.000 1.201 61 R HN -0.147 nan 8.270 nan 0.000 0.484 62 V N 2.500 122.275 119.914 -0.233 0.000 2.409 62 V HA 0.401 4.524 4.120 0.005 0.000 0.291 62 V C -0.933 175.174 176.094 0.022 0.000 1.020 62 V CA -0.672 61.525 62.300 -0.172 0.000 0.848 62 V CB 1.115 32.854 31.823 -0.141 0.000 0.990 62 V HN 0.457 nan 8.190 nan 0.000 0.430 63 F N 4.170 124.078 119.950 -0.069 0.000 2.412 63 F HA 0.556 5.086 4.527 0.005 0.000 0.348 63 F C 0.325 176.083 175.800 -0.071 0.000 1.102 63 F CA -0.907 57.051 58.000 -0.070 0.000 1.196 63 F CB 1.342 40.304 39.000 -0.063 0.000 1.144 63 F HN 0.139 nan 8.300 nan 0.000 0.541 64 V N 5.222 125.205 119.914 0.116 0.000 2.531 64 V HA 0.556 4.680 4.120 0.005 0.000 0.301 64 V C -0.117 176.004 176.094 0.046 0.000 1.034 64 V CA -0.804 61.462 62.300 -0.056 0.000 0.865 64 V CB 1.815 33.560 31.823 -0.130 0.000 0.995 64 V HN 0.627 nan 8.190 nan 0.000 0.424 65 I N 2.051 122.619 120.570 -0.002 0.000 3.002 65 I HA 1.040 5.214 4.170 0.005 0.000 0.310 65 I C -0.285 175.935 176.117 0.172 0.000 1.087 65 I CA -0.551 60.779 61.300 0.049 0.000 1.017 65 I CB 2.682 40.635 38.000 -0.080 0.000 1.226 65 I HN 0.675 nan 8.210 nan 0.000 0.443 66 S N 2.184 117.985 115.700 0.168 0.000 2.579 66 S HA 0.772 5.245 4.470 0.005 0.000 0.272 66 S C -0.928 173.489 174.600 -0.306 0.000 1.141 66 S CA -0.652 57.510 58.200 -0.064 0.000 0.843 66 S CB 1.712 64.629 63.200 -0.471 0.000 1.122 66 S HN 0.959 nan 8.310 nan 0.000 0.468 67 S N -0.526 114.758 115.700 -0.694 0.000 2.541 67 S HA 0.721 5.195 4.470 0.005 0.000 0.271 67 S C 0.257 174.488 174.600 -0.616 0.000 1.133 67 S CA -0.092 57.538 58.200 -0.950 0.000 0.876 67 S CB 1.465 63.504 63.200 -1.935 0.000 1.105 67 S HN 1.573 nan 8.310 nan 0.000 0.470 68 A N 2.022 124.613 122.820 -0.383 0.000 2.267 68 A HA 0.265 4.588 4.320 0.005 0.000 0.213 68 A C 0.717 178.314 177.584 0.021 0.000 1.192 68 A CA 1.049 53.042 52.037 -0.073 0.000 0.851 68 A CB -0.306 18.650 19.000 -0.073 0.000 0.881 68 A HN 0.867 nan 8.150 nan 0.000 0.494 69 D N -4.608 115.675 120.400 -0.194 0.000 2.497 69 D HA 0.124 4.768 4.640 0.005 0.000 0.256 69 D C 0.663 176.851 176.300 -0.186 0.000 1.273 69 D CA 0.262 54.189 54.000 -0.122 0.000 0.812 69 D CB 0.091 40.806 40.800 -0.141 0.000 1.190 69 D HN -0.029 nan 8.370 nan 0.000 0.524 70 M N -0.704 118.646 119.600 -0.417 0.000 2.990 70 M HA -0.194 4.289 4.480 0.005 0.000 0.206 70 M C 0.423 176.589 176.300 -0.223 0.000 0.594 70 M CA 0.785 55.902 55.300 -0.306 0.000 0.787 70 M CB -1.981 30.580 32.600 -0.066 0.000 2.812 70 M HN 0.241 nan 8.290 nan 0.000 0.300 71 V N -1.118 118.551 119.914 -0.409 0.000 3.058 71 V HA 0.198 4.321 4.120 0.005 0.000 0.233 71 V C 0.934 176.723 176.094 -0.509 0.000 1.255 71 V CA 0.533 62.655 62.300 -0.295 0.000 1.267 71 V CB 0.344 32.052 31.823 -0.191 0.000 1.049 71 V HN 0.371 nan 8.190 nan 0.000 0.486 72 N N 0.677 119.021 118.700 -0.592 0.000 2.430 72 N HA 0.192 4.935 4.740 0.005 0.000 0.265 72 N C -1.492 173.540 175.510 -0.797 0.000 1.100 72 N CA 0.057 52.787 53.050 -0.534 0.000 0.961 72 N CB 0.789 39.068 38.487 -0.346 0.000 1.075 72 N HN 0.351 nan 8.380 nan 0.000 0.478 73 W N 0.774 121.824 121.300 -0.417 0.000 2.475 73 W HA 0.250 4.915 4.660 0.009 0.000 0.317 73 W C 0.221 176.430 176.519 -0.516 0.000 1.046 73 W CA -0.632 56.453 57.345 -0.435 0.000 1.215 73 W CB 1.053 30.260 29.460 -0.421 0.000 1.335 73 W HN 0.173 nan 8.180 nan 0.000 0.471 74 T N 2.923 117.302 114.554 -0.292 0.000 2.779 74 T HA -0.012 4.342 4.350 0.005 0.000 0.296 74 T C -0.310 174.088 174.700 -0.504 0.000 0.938 74 T CA -0.181 61.658 62.100 -0.434 0.000 1.119 74 T CB 0.328 68.879 68.868 -0.528 0.000 0.891 74 T HN 0.227 nan 8.240 nan 0.000 0.526 75 D N 1.826 121.991 120.400 -0.391 0.000 2.325 75 D HA 0.033 4.676 4.640 0.005 0.000 0.251 75 D C 0.587 176.713 176.300 -0.289 0.000 1.196 75 D CA -0.247 53.611 54.000 -0.237 0.000 0.866 75 D CB 0.544 41.345 40.800 0.002 0.000 1.101 75 D HN 0.581 nan 8.370 nan 0.000 0.476 76 H N 2.825 121.878 119.070 -0.028 0.000 2.549 76 H HA 0.202 4.761 4.556 0.005 0.000 0.279 76 H C 1.514 176.827 175.328 -0.025 0.000 1.018 76 H CA 0.430 56.465 56.048 -0.023 0.000 1.175 76 H CB 0.695 30.457 29.762 0.000 0.000 1.485 76 H HN 0.710 nan 8.280 nan 0.000 0.543 77 G N 1.241 110.051 108.800 0.016 0.000 2.527 77 G HA2 -0.187 3.776 3.960 0.005 0.000 0.268 77 G HA3 -0.187 3.776 3.960 0.005 0.000 0.268 77 G C -0.325 174.576 174.900 0.001 0.000 1.175 77 G CA 0.044 45.110 45.100 -0.057 0.000 0.962 77 G HN 0.668 nan 8.290 nan 0.000 0.560 78 A N -0.801 122.047 122.820 0.047 0.000 2.374 78 A HA 0.764 5.087 4.320 0.005 0.000 0.305 78 A C -0.267 177.368 177.584 0.085 0.000 1.053 78 A CA -0.387 51.742 52.037 0.153 0.000 0.726 78 A CB 1.102 20.231 19.000 0.214 0.000 1.229 78 A HN 1.170 nan 8.150 nan 0.000 0.431 79 I N 3.823 124.420 120.570 0.044 0.000 2.352 79 I HA 0.285 4.458 4.170 0.005 0.000 0.290 79 I C -1.862 174.192 176.117 -0.105 0.000 1.036 79 I CA -1.787 59.488 61.300 -0.041 0.000 1.336 79 I CB 1.653 39.524 38.000 -0.216 0.000 1.407 79 I HN 0.401 nan 8.210 nan 0.000 0.497 80 P HA 0.092 nan 4.420 nan 0.000 0.238 80 P C 0.834 178.019 177.300 -0.192 0.000 1.794 80 P CA -0.036 62.999 63.100 -0.108 0.000 1.088 80 P CB 0.586 32.253 31.700 -0.055 0.000 1.923 81 V N 2.328 122.059 119.914 -0.306 0.000 2.244 81 V HA -0.130 3.993 4.120 0.005 0.000 0.244 81 V C 1.549 177.349 176.094 -0.490 0.000 1.042 81 V CA 1.944 63.950 62.300 -0.490 0.000 1.006 81 V CB -1.109 30.244 31.823 -0.784 0.000 0.641 81 V HN 0.429 nan 8.190 nan 0.000 0.446 82 A N 0.225 122.784 122.820 -0.435 0.000 2.488 82 A HA 0.499 4.822 4.320 0.005 0.000 0.249 82 A C 1.113 178.544 177.584 -0.256 0.000 1.083 82 A CA 0.501 52.313 52.037 -0.374 0.000 0.768 82 A CB 0.328 19.163 19.000 -0.274 0.000 1.017 82 A HN 0.544 nan 8.150 nan 0.000 0.496 83 G N 0.869 109.516 108.800 -0.254 0.000 3.274 83 G HA2 0.473 4.436 3.960 0.005 0.000 0.250 83 G HA3 0.473 4.436 3.960 0.005 0.000 0.250 83 G C 0.527 175.362 174.900 -0.109 0.000 1.024 83 G CA 0.808 45.815 45.100 -0.154 0.000 0.840 83 G HN 1.153 nan 8.290 nan 0.000 0.522 84 A N 0.414 123.159 122.820 -0.124 0.000 2.257 84 A HA 0.553 4.876 4.320 0.005 0.000 0.289 84 A C 0.836 178.394 177.584 -0.044 0.000 1.095 84 A CA 0.062 52.061 52.037 -0.064 0.000 0.836 84 A CB -0.104 18.863 19.000 -0.056 0.000 1.111 84 A HN 0.516 nan 8.150 nan 0.000 0.497 85 N N -0.832 117.857 118.700 -0.018 0.000 2.710 85 N HA -0.197 4.546 4.740 0.005 0.000 0.249 85 N C 0.723 176.226 175.510 -0.011 0.000 1.059 85 N CA 1.496 54.541 53.050 -0.009 0.000 0.720 85 N CB -1.111 37.372 38.487 -0.006 0.000 0.983 85 N HN 1.907 nan 8.380 nan 0.000 0.544 86 G N -2.168 106.624 108.800 -0.013 0.000 2.238 86 G HA2 0.138 4.102 3.960 0.005 0.000 0.217 86 G HA3 0.138 4.102 3.960 0.005 0.000 0.217 86 G C 0.518 175.406 174.900 -0.021 0.000 0.996 86 G CA 0.737 45.830 45.100 -0.012 0.000 0.632 86 G HN 1.696 nan 8.290 nan 0.000 0.503 87 A N -0.226 122.571 122.820 -0.039 0.000 5.529 87 A HA 0.201 4.524 4.320 0.005 0.000 0.259 87 A C 1.146 178.702 177.584 -0.047 0.000 2.230 87 A CA 1.272 53.277 52.037 -0.054 0.000 0.712 87 A CB -1.515 17.459 19.000 -0.044 0.000 1.048 87 A HN 2.108 nan 8.150 nan 0.000 0.341 88 N N -0.842 117.835 118.700 -0.038 0.000 2.776 88 N HA -0.098 4.645 4.740 0.005 0.000 0.250 88 N C 1.247 176.745 175.510 -0.020 0.000 1.112 88 N CA 2.317 55.347 53.050 -0.034 0.000 0.733 88 N CB -1.808 36.645 38.487 -0.056 0.000 1.097 88 N HN 2.691 nan 8.380 nan 0.000 0.558 89 G N -0.505 108.288 108.800 -0.012 0.000 2.341 89 G HA2 -0.043 3.920 3.960 0.005 0.000 0.292 89 G HA3 -0.043 3.920 3.960 0.005 0.000 0.292 89 G C 1.187 176.084 174.900 -0.005 0.000 1.021 89 G CA 1.420 46.517 45.100 -0.004 0.000 0.905 89 G HN 1.623 nan 8.290 nan 0.000 0.508 90 G N -1.351 107.443 108.800 -0.011 0.000 2.184 90 G HA2 -0.341 3.622 3.960 0.005 0.000 0.264 90 G HA3 -0.341 3.622 3.960 0.005 0.000 0.264 90 G C 0.978 175.872 174.900 -0.011 0.000 0.975 90 G CA 1.156 46.250 45.100 -0.009 0.000 0.642 90 G HN 0.988 nan 8.290 nan 0.000 0.536 91 R N 0.556 121.047 120.500 -0.016 0.000 2.362 91 R HA 0.315 4.658 4.340 0.005 0.000 0.227 91 R C 1.688 177.970 176.300 -0.030 0.000 0.905 91 R CA 0.231 56.322 56.100 -0.015 0.000 1.067 91 R CB 0.425 30.720 30.300 -0.008 0.000 1.078 91 R HN 0.386 nan 8.270 nan 0.000 0.516 92 G N 0.708 109.477 108.800 -0.052 0.000 2.484 92 G HA2 0.029 3.992 3.960 0.005 0.000 0.235 92 G HA3 0.029 3.992 3.960 0.005 0.000 0.235 92 G C 0.704 175.556 174.900 -0.080 0.000 1.282 92 G CA -0.283 44.761 45.100 -0.093 0.000 0.857 92 G HN 0.084 nan 8.290 nan 0.000 0.571 93 I N 1.448 121.955 120.570 -0.105 0.000 2.731 93 I HA 0.107 4.280 4.170 0.005 0.000 0.260 93 I C 1.955 178.048 176.117 -0.041 0.000 1.138 93 I CA 0.704 61.978 61.300 -0.043 0.000 1.461 93 I CB 0.147 38.138 38.000 -0.014 0.000 1.128 93 I HN 0.455 nan 8.210 nan 0.000 0.438 94 A N 1.289 124.009 122.820 -0.167 0.000 2.582 94 A HA 0.283 4.606 4.320 0.005 0.000 0.336 94 A C 0.881 178.217 177.584 -0.413 0.000 1.445 94 A CA -0.494 51.381 52.037 -0.270 0.000 0.997 94 A CB 0.052 18.776 19.000 -0.460 0.000 1.148 94 A HN -0.007 nan 8.150 nan 0.000 0.514 95 K N 1.872 122.199 120.400 -0.122 0.000 2.362 95 K HA -0.094 4.230 4.320 0.005 0.000 0.200 95 K C 1.333 177.928 176.600 -0.009 0.000 1.046 95 K CA 1.040 57.303 56.287 -0.041 0.000 0.952 95 K CB -0.045 32.495 32.500 0.066 0.000 0.753 95 K HN 1.033 nan 8.250 nan 0.000 0.466 96 W N 0.344 121.668 121.300 0.040 0.000 3.077 96 W HA 0.388 5.052 4.660 0.005 0.000 0.266 96 W C -0.004 176.538 176.519 0.038 0.000 1.300 96 W CA -0.440 56.926 57.345 0.035 0.000 1.586 96 W CB -0.137 29.346 29.460 0.037 0.000 1.103 96 W HN -0.202 nan 8.180 nan 0.000 0.652 97 A N 1.499 123.930 122.820 -0.648 0.000 2.288 97 A HA 0.617 4.940 4.320 0.005 0.000 0.320 97 A C 1.066 178.453 177.584 -0.328 0.000 1.217 97 A CA 0.069 51.721 52.037 -0.643 0.000 0.840 97 A CB 1.095 19.419 19.000 -1.128 0.000 1.179 97 A HN 0.211 nan 8.150 nan 0.000 0.504 98 G N 1.054 109.746 108.800 -0.180 0.000 2.683 98 G HA2 0.440 4.404 3.960 0.005 0.000 0.213 98 G HA3 0.440 4.404 3.960 0.005 0.000 0.213 98 G C 0.529 175.358 174.900 -0.119 0.000 1.142 98 G CA 1.008 46.035 45.100 -0.122 0.000 0.793 98 G HN 1.380 nan 8.290 nan 0.000 0.534 99 A N -0.232 122.491 122.820 -0.161 0.000 2.515 99 A HA 0.717 5.041 4.320 0.005 0.000 0.296 99 A C -0.500 177.003 177.584 -0.135 0.000 1.094 99 A CA -0.178 51.794 52.037 -0.108 0.000 0.718 99 A CB 1.444 20.335 19.000 -0.181 0.000 1.307 99 A HN 0.695 nan 8.150 nan 0.000 0.408 100 S N 0.352 116.028 115.700 -0.040 0.000 2.389 100 S HA 0.518 4.991 4.470 0.005 0.000 0.201 100 S C -1.410 173.310 174.600 0.201 0.000 1.422 100 S CA -0.443 57.728 58.200 -0.047 0.000 1.216 100 S CB -0.147 62.743 63.200 -0.517 0.000 1.130 100 S HN 0.559 nan 8.310 nan 0.000 0.465 101 W N 1.617 122.917 121.300 0.000 0.000 2.381 101 W HA 0.673 5.336 4.660 0.006 0.000 0.329 101 W C 0.758 177.253 176.519 -0.041 0.000 1.157 101 W CA -0.715 56.578 57.345 -0.087 0.000 1.240 101 W CB 0.559 29.957 29.460 -0.103 0.000 1.199 101 W HN 1.215 nan 8.180 nan 0.000 0.579 102 A N 3.062 125.917 122.820 0.059 0.000 2.303 102 A HA -0.154 4.169 4.320 0.005 0.000 0.286 102 A C -2.156 175.509 177.584 0.135 0.000 1.429 102 A CA -0.210 51.829 52.037 0.002 0.000 0.738 102 A CB -1.953 17.059 19.000 0.020 0.000 1.149 102 A HN 0.263 nan 8.150 nan 0.000 0.364 103 P HA 0.370 nan 4.420 nan 0.000 0.272 103 P C 0.201 177.609 177.300 0.179 0.000 1.223 103 P CA 0.303 63.502 63.100 0.165 0.000 0.784 103 P CB 1.487 33.249 31.700 0.103 0.000 0.923 104 S N 1.101 116.932 115.700 0.218 0.000 2.671 104 S HA 0.780 5.254 4.470 0.005 0.000 0.299 104 S C -1.117 173.614 174.600 0.219 0.000 1.116 104 S CA -0.664 57.664 58.200 0.213 0.000 0.912 104 S CB 0.750 64.080 63.200 0.216 0.000 1.130 104 S HN 0.382 nan 8.310 nan 0.000 0.501 105 I N 1.510 122.188 120.570 0.181 0.000 2.827 105 I HA 0.855 5.028 4.170 0.005 0.000 0.298 105 I C -1.158 175.115 176.117 0.259 0.000 1.235 105 I CA -0.139 61.211 61.300 0.084 0.000 1.021 105 I CB 1.747 39.522 38.000 -0.375 0.000 1.259 105 I HN 0.904 nan 8.210 nan 0.000 0.427 106 A N 5.247 128.274 122.820 0.345 0.000 2.594 106 A HA 0.819 5.142 4.320 0.005 0.000 0.295 106 A C -1.996 175.774 177.584 0.310 0.000 1.071 106 A CA -0.549 51.692 52.037 0.340 0.000 0.685 106 A CB 1.731 20.956 19.000 0.375 0.000 1.285 106 A HN 1.036 nan 8.150 nan 0.000 0.405 107 V N 0.934 120.948 119.914 0.166 0.000 2.680 107 V HA 0.877 5.000 4.120 0.005 0.000 0.309 107 V C -0.635 175.459 176.094 0.001 0.000 1.052 107 V CA -0.533 61.712 62.300 -0.092 0.000 0.908 107 V CB 1.714 33.323 31.823 -0.358 0.000 1.001 107 V HN 1.050 nan 8.190 nan 0.000 0.431 108 K N 4.504 124.896 120.400 -0.012 0.000 2.501 108 K HA 0.454 4.777 4.320 0.005 0.000 0.252 108 K C -1.114 175.477 176.600 -0.015 0.000 0.934 108 K CA -0.762 55.544 56.287 0.031 0.000 0.797 108 K CB 1.897 34.444 32.500 0.078 0.000 1.270 108 K HN 0.711 nan 8.250 nan 0.000 0.431 109 K N 5.003 125.396 120.400 -0.011 0.000 2.349 109 K HA 0.262 4.585 4.320 0.005 0.000 0.289 109 K C -0.905 175.700 176.600 0.008 0.000 1.064 109 K CA -0.131 56.149 56.287 -0.011 0.000 0.947 109 K CB 0.350 32.855 32.500 0.008 0.000 1.007 109 K HN 0.490 nan 8.250 nan 0.000 0.478 110 I N 4.435 125.011 120.570 0.011 0.000 2.436 110 I HA 0.132 4.306 4.170 0.005 0.000 0.289 110 I C -0.341 175.783 176.117 0.012 0.000 1.010 110 I CA -0.856 60.459 61.300 0.025 0.000 1.098 110 I CB 1.704 39.743 38.000 0.064 0.000 1.266 110 I HN 0.760 nan 8.210 nan 0.000 0.434 111 N N 4.749 123.455 118.700 0.010 0.000 2.740 111 N HA -0.182 4.561 4.740 0.005 0.000 0.248 111 N C 0.946 176.459 175.510 0.004 0.000 1.062 111 N CA 1.244 54.298 53.050 0.006 0.000 0.704 111 N CB -1.105 37.386 38.487 0.005 0.000 0.968 111 N HN 1.181 nan 8.380 nan 0.000 0.547 112 G N -0.849 107.955 108.800 0.006 0.000 2.186 112 G HA2 -0.383 3.580 3.960 0.005 0.000 0.266 112 G HA3 -0.383 3.580 3.960 0.005 0.000 0.266 112 G C 0.068 174.972 174.900 0.008 0.000 0.982 112 G CA 1.242 46.347 45.100 0.008 0.000 0.670 112 G HN 0.689 nan 8.290 nan 0.000 0.533 113 K N 0.588 120.987 120.400 -0.000 0.000 2.292 113 K HA 0.401 4.724 4.320 0.005 0.000 0.257 113 K C -0.864 175.712 176.600 -0.040 0.000 0.940 113 K CA -0.950 55.333 56.287 -0.007 0.000 0.811 113 K CB 0.841 33.334 32.500 -0.011 0.000 1.120 113 K HN -0.009 nan 8.250 nan 0.000 0.428 114 D N 3.363 123.735 120.400 -0.047 0.000 2.450 114 D HA 0.072 4.716 4.640 0.005 0.000 0.247 114 D C -0.455 175.616 176.300 -0.381 0.000 1.162 114 D CA 0.497 54.376 54.000 -0.201 0.000 0.879 114 D CB 0.929 41.650 40.800 -0.130 0.000 1.163 114 D HN 0.151 nan 8.370 nan 0.000 0.472 115 K N 1.405 121.499 120.400 -0.509 0.000 2.328 115 K HA 0.574 4.897 4.320 0.005 0.000 0.246 115 K C -0.893 175.124 176.600 -0.972 0.000 0.955 115 K CA -0.672 55.268 56.287 -0.579 0.000 0.817 115 K CB 1.217 33.508 32.500 -0.348 0.000 1.208 115 K HN 0.179 nan 8.250 nan 0.000 0.432 116 F N 1.803 121.330 119.950 -0.706 0.000 2.532 116 F HA 0.560 5.089 4.527 0.005 0.000 0.321 116 F C -0.575 174.822 175.800 -0.672 0.000 1.089 116 F CA -0.667 57.025 58.000 -0.514 0.000 0.926 116 F CB 1.221 39.989 39.000 -0.386 0.000 1.168 116 F HN 0.235 nan 8.300 nan 0.000 0.459 117 F N 3.581 123.667 119.950 0.226 0.000 2.539 117 F HA 0.490 5.020 4.527 0.005 0.000 0.328 117 F C -0.851 174.908 175.800 -0.068 0.000 1.148 117 F CA -0.840 57.184 58.000 0.040 0.000 0.940 117 F CB 1.730 40.707 39.000 -0.038 0.000 1.194 117 F HN 0.184 nan 8.300 nan 0.000 0.438 118 L N 5.323 126.504 121.223 -0.070 0.000 2.280 118 L HA 0.575 4.918 4.340 0.005 0.000 0.287 118 L C -1.521 175.235 176.870 -0.191 0.000 1.023 118 L CA -0.524 54.182 54.840 -0.224 0.000 0.819 118 L CB 0.168 41.833 42.059 -0.656 0.000 1.212 118 L HN 0.460 nan 8.230 nan 0.000 0.420 119 Y N 5.378 125.748 120.300 0.116 0.000 2.496 119 Y HA 0.746 5.299 4.550 0.005 0.000 0.331 119 Y C -0.249 175.768 175.900 0.195 0.000 1.140 119 Y CA -0.434 57.726 58.100 0.101 0.000 1.166 119 Y CB 1.553 40.050 38.460 0.062 0.000 1.249 119 Y HN 0.583 nan 8.280 nan 0.000 0.479 120 F N -1.139 118.938 119.950 0.212 0.000 2.741 120 F HA 0.869 5.399 4.527 0.005 0.000 0.311 120 F C -1.456 174.438 175.800 0.156 0.000 1.149 120 F CA -1.888 56.191 58.000 0.132 0.000 0.930 120 F CB 0.856 39.871 39.000 0.026 0.000 1.312 120 F HN 0.499 nan 8.300 nan 0.000 0.450 121 A N 1.607 124.619 122.820 0.321 0.000 2.304 121 A HA 0.541 4.865 4.320 0.005 0.000 0.323 121 A C -0.854 176.793 177.584 0.104 0.000 1.195 121 A CA -0.713 51.434 52.037 0.183 0.000 0.826 121 A CB 0.606 19.755 19.000 0.249 0.000 1.184 121 A HN 0.770 nan 8.150 nan 0.000 0.496 122 N N 2.491 121.224 118.700 0.054 0.000 2.968 122 N HA 0.275 5.018 4.740 0.005 0.000 0.271 122 N C 0.625 175.918 175.510 -0.362 0.000 1.174 122 N CA 0.987 53.998 53.050 -0.065 0.000 1.096 122 N CB -0.677 37.897 38.487 0.144 0.000 1.403 122 N HN 0.676 nan 8.380 nan 0.000 0.522 123 S N 1.442 116.569 115.700 -0.955 0.000 4.110 123 S HA -0.276 4.197 4.470 0.005 0.000 0.573 123 S C 1.252 175.489 174.600 -0.605 0.000 1.936 123 S CA 1.440 58.771 58.200 -1.449 0.000 4.227 123 S CB -1.367 61.276 63.200 -0.927 0.000 0.327 123 S HN 0.670 nan 8.310 nan 0.000 0.532 124 G N 0.682 109.259 108.800 -0.371 0.000 3.126 124 G HA2 0.446 4.409 3.960 0.005 0.000 0.224 124 G HA3 0.446 4.409 3.960 0.005 0.000 0.224 124 G C 0.798 175.645 174.900 -0.087 0.000 1.142 124 G CA 0.690 45.687 45.100 -0.172 0.000 0.759 124 G HN 1.052 nan 8.290 nan 0.000 0.550 125 G N -0.032 108.718 108.800 -0.083 0.000 3.061 125 G HA2 0.462 4.425 3.960 0.005 0.000 0.208 125 G HA3 0.462 4.425 3.960 0.005 0.000 0.208 125 G C 0.795 175.719 174.900 0.040 0.000 1.175 125 G CA 0.587 45.684 45.100 -0.004 0.000 0.812 125 G HN 1.157 nan 8.290 nan 0.000 0.523 126 G N -0.821 107.995 108.800 0.027 0.000 2.440 126 G HA2 -0.017 3.946 3.960 0.005 0.000 0.684 126 G HA3 -0.017 3.946 3.960 0.005 0.000 0.684 126 G C -0.920 174.011 174.900 0.052 0.000 1.309 126 G CA -0.910 44.206 45.100 0.026 0.000 0.931 126 G HN 0.366 nan 8.290 nan 0.000 0.612 127 I N 1.461 122.031 120.570 -0.000 0.000 2.354 127 I HA 0.618 4.791 4.170 0.005 0.000 0.292 127 I C 1.141 177.174 176.117 -0.139 0.000 0.989 127 I CA 0.009 61.282 61.300 -0.046 0.000 1.188 127 I CB 1.714 39.723 38.000 0.015 0.000 1.342 127 I HN 0.859 nan 8.210 nan 0.000 0.457 128 G N 4.465 112.988 108.800 -0.462 0.000 2.601 128 G HA2 0.712 4.675 3.960 0.005 0.000 0.317 128 G HA3 0.712 4.675 3.960 0.005 0.000 0.317 128 G C -1.491 173.090 174.900 -0.531 0.000 1.246 128 G CA -0.562 44.273 45.100 -0.441 0.000 1.012 128 G HN 0.429 nan 8.290 nan 0.000 0.494 129 V N -0.335 119.512 119.914 -0.112 0.000 2.932 129 V HA 0.697 4.821 4.120 0.005 0.000 0.307 129 V C -1.267 174.926 176.094 0.165 0.000 1.147 129 V CA -0.782 61.462 62.300 -0.093 0.000 0.951 129 V CB 1.822 33.499 31.823 -0.242 0.000 1.031 129 V HN 0.649 nan 8.190 nan 0.000 0.426 130 L N 4.719 126.033 121.223 0.151 0.000 2.341 130 L HA 0.821 5.164 4.340 0.005 0.000 0.267 130 L C -0.079 176.961 176.870 0.283 0.000 1.009 130 L CA -0.573 54.408 54.840 0.236 0.000 0.819 130 L CB 2.566 44.735 42.059 0.183 0.000 1.323 130 L HN 0.835 nan 8.230 nan 0.000 0.425 131 T N -0.948 113.776 114.554 0.284 0.000 2.924 131 T HA 0.924 5.277 4.350 0.005 0.000 0.291 131 T C -0.565 174.110 174.700 -0.041 0.000 1.045 131 T CA -0.662 61.468 62.100 0.049 0.000 1.015 131 T CB 2.512 71.327 68.868 -0.089 0.000 1.103 131 T HN 0.848 nan 8.240 nan 0.000 0.496 132 A N 0.717 123.309 122.820 -0.379 0.000 2.602 132 A HA 0.678 5.001 4.320 0.005 0.000 0.290 132 A C -0.441 176.927 177.584 -0.360 0.000 1.114 132 A CA -0.747 50.931 52.037 -0.599 0.000 0.683 132 A CB 1.053 19.178 19.000 -1.458 0.000 1.281 132 A HN 0.725 nan 8.150 nan 0.000 0.416 133 D N 0.512 120.726 120.400 -0.309 0.000 2.349 133 D HA 0.196 4.840 4.640 0.005 0.000 0.214 133 D C 0.481 176.724 176.300 -0.094 0.000 1.063 133 D CA 1.377 55.301 54.000 -0.125 0.000 0.847 133 D CB 0.581 41.302 40.800 -0.132 0.000 0.933 133 D HN 0.624 nan 8.370 nan 0.000 0.513 134 S N -0.566 114.868 115.700 -0.443 0.000 2.579 134 S HA 0.442 4.915 4.470 0.005 0.000 0.272 134 S C -2.535 171.180 174.600 -1.474 0.000 1.141 134 S CA -1.148 56.563 58.200 -0.816 0.000 0.843 134 S CB 2.663 65.569 63.200 -0.489 0.000 1.122 134 S HN -0.343 nan 8.310 nan 0.000 0.468 135 P HA 0.118 nan 4.420 nan 0.000 0.230 135 P C 0.970 177.974 177.300 -0.493 0.000 1.158 135 P CA 0.687 62.961 63.100 -1.377 0.000 0.769 135 P CB -0.435 30.298 31.700 -1.613 0.000 0.807 136 I N -6.171 114.099 120.570 -0.499 0.000 3.936 136 I HA 0.569 4.742 4.170 0.005 0.000 0.330 136 I C 0.648 176.637 176.117 -0.213 0.000 1.509 136 I CA -0.382 60.820 61.300 -0.164 0.000 1.126 136 I CB 0.046 37.886 38.000 -0.266 0.000 1.115 136 I HN -0.044 nan 8.210 nan 0.000 0.424 137 G N 2.415 110.754 108.800 -0.768 0.000 2.627 137 G HA2 -0.161 3.803 3.960 0.005 0.000 0.214 137 G HA3 -0.161 3.803 3.960 0.005 0.000 0.214 137 G C -2.943 171.615 174.900 -0.570 0.000 1.331 137 G CA -0.460 43.976 45.100 -1.106 0.000 0.891 137 G HN 0.250 nan 8.290 nan 0.000 0.539 138 P HA 0.441 nan 4.420 nan 0.000 0.274 138 P C -0.801 176.203 177.300 -0.493 0.000 1.246 138 P CA -0.086 62.808 63.100 -0.344 0.000 0.795 138 P CB 0.463 32.080 31.700 -0.138 0.000 1.006 139 W N -0.440 120.825 121.300 -0.059 0.000 2.570 139 W HA 0.490 5.153 4.660 0.005 0.000 0.337 139 W C -0.018 176.481 176.519 -0.033 0.000 1.067 139 W CA -0.118 57.195 57.345 -0.054 0.000 1.229 139 W CB 1.370 30.801 29.460 -0.048 0.000 1.355 139 W HN 0.096 nan 8.180 nan 0.000 0.555 140 T N 1.487 116.173 114.554 0.220 0.000 2.876 140 T HA 0.122 4.475 4.350 0.005 0.000 0.289 140 T C -1.392 173.418 174.700 0.183 0.000 1.014 140 T CA -0.619 61.567 62.100 0.143 0.000 0.986 140 T CB 1.422 70.332 68.868 0.069 0.000 1.021 140 T HN 0.217 nan 8.240 nan 0.000 0.458 141 D N 3.628 124.131 120.400 0.172 0.000 2.441 141 D HA 0.262 4.905 4.640 0.005 0.000 0.221 141 D C -1.122 175.278 176.300 0.167 0.000 1.156 141 D CA -2.187 51.941 54.000 0.215 0.000 0.896 141 D CB 1.155 42.116 40.800 0.268 0.000 1.028 141 D HN 0.164 nan 8.370 nan 0.000 0.509 142 P HA 0.106 nan 4.420 nan 0.000 0.245 142 P C 1.056 178.403 177.300 0.078 0.000 1.206 142 P CA 0.304 63.465 63.100 0.101 0.000 0.781 142 P CB 0.712 32.474 31.700 0.103 0.000 0.994 143 I N -1.495 119.126 120.570 0.085 0.000 3.565 143 I HA 0.233 4.406 4.170 0.005 0.000 0.287 143 I C 1.634 177.747 176.117 -0.007 0.000 1.193 143 I CA 0.822 62.131 61.300 0.015 0.000 1.402 143 I CB -0.400 37.574 38.000 -0.043 0.000 1.284 143 I HN -0.008 nan 8.210 nan 0.000 0.454 144 G N 2.310 111.147 108.800 0.062 0.000 2.176 144 G HA2 -0.245 3.718 3.960 0.005 0.000 0.253 144 G HA3 -0.245 3.718 3.960 0.005 0.000 0.253 144 G C 0.177 174.943 174.900 -0.224 0.000 0.979 144 G CA 0.617 45.772 45.100 0.092 0.000 0.641 144 G HN 0.504 nan 8.290 nan 0.000 0.530 145 K N -1.618 118.365 120.400 -0.694 0.000 2.617 145 K HA 0.608 4.931 4.320 0.005 0.000 0.293 145 K C -3.444 172.285 176.600 -1.451 0.000 1.034 145 K CA -2.110 53.416 56.287 -1.267 0.000 0.884 145 K CB 0.956 33.122 32.500 -0.556 0.000 1.541 145 K HN -0.060 nan 8.250 nan 0.000 0.409 146 P HA -0.024 nan 4.420 nan 0.000 0.267 146 P C 0.394 177.423 177.300 -0.451 0.000 1.200 146 P CA -0.405 62.136 63.100 -0.932 0.000 0.772 146 P CB 0.449 31.828 31.700 -0.535 0.000 0.855 147 L N 3.906 124.970 121.223 -0.266 0.000 2.044 147 L HA 0.039 4.382 4.340 0.005 0.000 0.205 147 L C 0.290 177.093 176.870 -0.111 0.000 1.075 147 L CA 1.874 56.635 54.840 -0.132 0.000 0.747 147 L CB 0.121 42.162 42.059 -0.029 0.000 0.903 147 L HN 0.093 nan 8.230 nan 0.000 0.435 148 V N -0.059 119.794 119.914 -0.101 0.000 2.588 148 V HA 0.531 4.654 4.120 0.005 0.000 0.304 148 V C -0.131 175.917 176.094 -0.077 0.000 1.042 148 V CA -0.025 62.231 62.300 -0.074 0.000 0.877 148 V CB 1.607 33.405 31.823 -0.042 0.000 0.996 148 V HN 0.478 nan 8.190 nan 0.000 0.425 149 T N 2.017 116.528 114.554 -0.072 0.000 2.888 149 T HA 0.536 4.889 4.350 0.005 0.000 0.288 149 T C -2.326 172.347 174.700 -0.044 0.000 1.063 149 T CA -2.097 59.968 62.100 -0.059 0.000 1.010 149 T CB 2.096 70.921 68.868 -0.072 0.000 1.214 149 T HN 0.307 nan 8.240 nan 0.000 0.533 150 P HA -0.050 nan 4.420 nan 0.000 0.218 150 P C 1.303 178.580 177.300 -0.038 0.000 1.146 150 P CA 1.020 64.100 63.100 -0.034 0.000 0.820 150 P CB -0.093 31.590 31.700 -0.029 0.000 0.778 151 S N -2.406 113.269 115.700 -0.042 0.000 2.527 151 S HA 0.016 4.489 4.470 0.005 0.000 0.222 151 S C 0.834 175.407 174.600 -0.046 0.000 0.985 151 S CA 0.439 58.613 58.200 -0.043 0.000 0.921 151 S CB -0.835 62.338 63.200 -0.044 0.000 0.772 151 S HN 0.201 nan 8.310 nan 0.000 0.529 152 T N 4.870 119.395 114.554 -0.050 0.000 2.934 152 T HA 0.124 4.477 4.350 0.005 0.000 0.306 152 T C -2.547 172.126 174.700 -0.045 0.000 1.042 152 T CA -0.656 61.413 62.100 -0.051 0.000 1.145 152 T CB 0.241 69.076 68.868 -0.054 0.000 0.982 152 T HN 0.059 nan 8.240 nan 0.000 0.544 153 P HA 0.229 nan 4.420 nan 0.000 0.267 153 P C 1.057 178.332 177.300 -0.042 0.000 1.205 153 P CA 0.634 63.709 63.100 -0.041 0.000 0.765 153 P CB 0.323 31.999 31.700 -0.040 0.000 0.828 154 G N 2.942 111.717 108.800 -0.041 0.000 2.253 154 G HA2 -0.293 3.670 3.960 0.005 0.000 0.251 154 G HA3 -0.293 3.670 3.960 0.005 0.000 0.251 154 G C 0.851 175.725 174.900 -0.044 0.000 0.998 154 G CA 0.016 45.090 45.100 -0.043 0.000 0.621 154 G HN 0.417 nan 8.290 nan 0.000 0.524 155 M N 1.449 121.024 119.600 -0.042 0.000 2.561 155 M HA 0.286 4.769 4.480 0.005 0.000 0.238 155 M C 1.532 177.808 176.300 -0.040 0.000 1.131 155 M CA 0.502 55.779 55.300 -0.039 0.000 1.046 155 M CB -0.332 32.246 32.600 -0.036 0.000 1.532 155 M HN 0.461 nan 8.290 nan 0.000 0.497 156 S N 0.298 115.974 115.700 -0.041 0.000 2.549 156 S HA 0.409 4.883 4.470 0.005 0.000 0.283 156 S C 1.334 175.905 174.600 -0.049 0.000 1.320 156 S CA 1.023 59.198 58.200 -0.043 0.000 1.058 156 S CB 0.496 63.671 63.200 -0.040 0.000 0.882 156 S HN 0.740 nan 8.310 nan 0.000 0.498 157 G N 2.850 111.618 108.800 -0.055 0.000 2.307 157 G HA2 -0.218 3.746 3.960 0.005 0.000 0.210 157 G HA3 -0.218 3.746 3.960 0.005 0.000 0.210 157 G C 0.036 174.890 174.900 -0.077 0.000 1.005 157 G CA -0.130 44.930 45.100 -0.067 0.000 0.634 157 G HN 1.126 nan 8.290 nan 0.000 0.496 158 V N 2.125 122.000 119.914 -0.064 0.000 2.521 158 V HA 0.292 4.415 4.120 0.005 0.000 0.286 158 V C 1.865 177.906 176.094 -0.088 0.000 1.034 158 V CA 0.513 62.773 62.300 -0.067 0.000 1.045 158 V CB 1.438 33.240 31.823 -0.036 0.000 0.974 158 V HN 0.206 nan 8.190 nan 0.000 0.480 159 V N 4.196 124.020 119.914 -0.150 0.000 2.331 159 V HA 0.017 4.140 4.120 0.005 0.000 0.242 159 V C 0.310 176.339 176.094 -0.109 0.000 1.034 159 V CA 1.104 63.276 62.300 -0.213 0.000 1.027 159 V CB 0.003 31.573 31.823 -0.421 0.000 0.667 159 V HN 0.810 nan 8.190 nan 0.000 0.457 160 W N 0.451 121.575 121.300 -0.294 0.000 2.362 160 W HA 0.505 5.168 4.660 0.005 0.000 0.316 160 W C -0.648 175.528 176.519 -0.571 0.000 1.024 160 W CA -1.735 55.251 57.345 -0.598 0.000 1.270 160 W CB 1.033 29.787 29.460 -1.178 0.000 1.273 160 W HN -0.034 nan 8.180 nan 0.000 0.424 161 L N 7.624 128.772 121.223 -0.126 0.000 2.399 161 L HA 0.256 4.599 4.340 0.005 0.000 0.257 161 L C -0.675 176.270 176.870 0.124 0.000 1.236 161 L CA -0.006 54.830 54.840 -0.006 0.000 1.144 161 L CB -1.491 40.573 42.059 0.007 0.000 1.379 161 L HN 0.168 nan 8.230 nan 0.000 0.414 162 F N -0.770 119.278 119.950 0.164 0.000 3.084 162 F HA 0.592 5.122 4.527 0.006 0.000 0.336 162 F C -0.219 175.697 175.800 0.193 0.000 1.230 162 F CA -2.266 55.830 58.000 0.160 0.000 0.993 162 F CB -0.438 38.668 39.000 0.178 0.000 1.496 162 F HN -0.013 nan 8.300 nan 0.000 0.522 163 D N 1.644 122.246 120.400 0.336 0.000 2.890 163 D HA -0.095 4.548 4.640 0.005 0.000 0.226 163 D C -2.541 173.910 176.300 0.250 0.000 1.207 163 D CA 0.575 54.690 54.000 0.192 0.000 0.764 163 D CB -1.357 39.464 40.800 0.036 0.000 0.948 163 D HN 0.383 nan 8.370 nan 0.000 0.404 164 P HA 0.345 nan 4.420 nan 0.000 0.272 164 P C -0.857 176.556 177.300 0.187 0.000 1.223 164 P CA -0.304 62.912 63.100 0.195 0.000 0.784 164 P CB 1.289 33.083 31.700 0.157 0.000 0.923 165 A N 2.622 125.566 122.820 0.207 0.000 2.385 165 A HA 0.539 4.862 4.320 0.005 0.000 0.290 165 A C -0.985 176.761 177.584 0.269 0.000 1.094 165 A CA -0.603 51.565 52.037 0.219 0.000 0.729 165 A CB 1.117 20.234 19.000 0.194 0.000 1.194 165 A HN 0.285 nan 8.150 nan 0.000 0.442 166 V N 2.734 122.744 119.914 0.160 0.000 2.459 166 V HA 0.631 4.754 4.120 0.005 0.000 0.295 166 V C -0.956 175.343 176.094 0.342 0.000 1.029 166 V CA -0.409 61.953 62.300 0.103 0.000 0.874 166 V CB 1.451 33.013 31.823 -0.434 0.000 0.985 166 V HN 0.809 nan 8.190 nan 0.000 0.438 167 F N 5.238 125.353 119.950 0.274 0.000 2.529 167 F HA 0.719 5.249 4.527 0.005 0.000 0.320 167 F C -0.573 175.414 175.800 0.311 0.000 1.118 167 F CA -0.827 57.378 58.000 0.342 0.000 0.915 167 F CB 1.843 41.129 39.000 0.476 0.000 1.161 167 F HN 0.239 nan 8.300 nan 0.000 0.445 168 V N 5.815 125.520 119.914 -0.349 0.000 2.333 168 V HA 0.216 4.339 4.120 0.005 0.000 0.274 168 V C -0.054 175.612 176.094 -0.713 0.000 1.028 168 V CA -0.620 61.466 62.300 -0.356 0.000 0.851 168 V CB 0.865 32.607 31.823 -0.135 0.000 1.000 168 V HN 0.702 nan 8.190 nan 0.000 0.456 169 D N 2.911 123.042 120.400 -0.448 0.000 2.377 169 D HA 0.075 4.719 4.640 0.005 0.000 0.245 169 D C 1.097 177.399 176.300 0.002 0.000 1.196 169 D CA -0.348 53.551 54.000 -0.168 0.000 0.962 169 D CB 1.096 42.151 40.800 0.425 0.000 1.127 169 D HN 0.521 nan 8.370 nan 0.000 0.471 170 D N -0.220 120.264 120.400 0.141 0.000 2.218 170 D HA -0.158 4.485 4.640 0.005 0.000 0.204 170 D C 0.978 177.330 176.300 0.087 0.000 0.976 170 D CA 0.877 54.942 54.000 0.109 0.000 0.853 170 D CB -0.044 40.835 40.800 0.132 0.000 0.939 170 D HN 0.545 nan 8.370 nan 0.000 0.481 171 D N -0.718 119.748 120.400 0.110 0.000 2.349 171 D HA 0.042 4.685 4.640 0.005 0.000 0.224 171 D C 1.549 177.875 176.300 0.042 0.000 1.029 171 D CA 0.863 54.911 54.000 0.080 0.000 0.879 171 D CB -0.103 40.758 40.800 0.102 0.000 0.906 171 D HN 0.236 nan 8.370 nan 0.000 0.528 172 G N -0.653 108.160 108.800 0.022 0.000 2.175 172 G HA2 -0.249 3.714 3.960 0.005 0.000 0.244 172 G HA3 -0.249 3.714 3.960 0.005 0.000 0.244 172 G C 0.351 175.215 174.900 -0.060 0.000 0.982 172 G CA 0.263 45.352 45.100 -0.019 0.000 0.641 172 G HN 0.454 nan 8.290 nan 0.000 0.527 173 T N 1.556 116.084 114.554 -0.042 0.000 2.794 173 T HA 0.541 4.894 4.350 0.005 0.000 0.296 173 T C 0.853 175.393 174.700 -0.267 0.000 0.949 173 T CA 0.475 62.476 62.100 -0.164 0.000 1.101 173 T CB 1.598 70.383 68.868 -0.138 0.000 0.905 173 T HN 0.996 nan 8.240 nan 0.000 0.516 174 G N 2.070 110.644 108.800 -0.377 0.000 2.395 174 G HA2 0.554 4.517 3.960 0.005 0.000 0.283 174 G HA3 0.554 4.517 3.960 0.005 0.000 0.283 174 G C -1.439 173.139 174.900 -0.537 0.000 1.178 174 G CA -0.409 44.509 45.100 -0.303 0.000 0.837 174 G HN 0.645 nan 8.290 nan 0.000 0.518 175 Y N 0.225 120.559 120.300 0.057 0.000 2.442 175 Y HA 0.453 5.006 4.550 0.005 0.000 0.344 175 Y C -0.227 175.649 175.900 -0.039 0.000 0.976 175 Y CA -0.947 57.154 58.100 0.001 0.000 1.040 175 Y CB 2.562 41.088 38.460 0.109 0.000 1.228 175 Y HN 0.539 nan 8.280 nan 0.000 0.451 176 L N 4.076 125.245 121.223 -0.089 0.000 2.296 176 L HA 0.613 4.956 4.340 0.005 0.000 0.286 176 L C -1.893 174.835 176.870 -0.236 0.000 1.023 176 L CA -0.735 54.038 54.840 -0.111 0.000 0.812 176 L CB 0.400 42.361 42.059 -0.162 0.000 1.223 176 L HN 0.515 nan 8.230 nan 0.000 0.421 177 Y N 4.411 124.769 120.300 0.095 0.000 2.377 177 Y HA 0.864 5.417 4.550 0.006 0.000 0.339 177 Y C 0.323 176.301 175.900 0.130 0.000 1.011 177 Y CA -0.229 57.943 58.100 0.120 0.000 1.093 177 Y CB 1.993 40.587 38.460 0.224 0.000 1.201 177 Y HN 0.873 nan 8.280 nan 0.000 0.455 178 A N 1.369 124.335 122.820 0.244 0.000 2.586 178 A HA 0.900 5.223 4.320 0.005 0.000 0.290 178 A C -0.291 177.429 177.584 0.226 0.000 1.086 178 A CA -0.203 51.977 52.037 0.239 0.000 0.665 178 A CB 1.247 20.346 19.000 0.165 0.000 1.279 178 A HN 1.568 nan 8.150 nan 0.000 0.423 179 G N -1.612 107.362 108.800 0.290 0.000 2.384 179 G HA2 0.670 4.633 3.960 0.005 0.000 0.668 179 G HA3 0.670 4.633 3.960 0.005 0.000 0.668 179 G C 0.571 175.666 174.900 0.325 0.000 1.280 179 G CA 0.818 46.050 45.100 0.220 0.000 0.992 179 G HN 3.076 nan 8.290 nan 0.000 0.512 180 G N -2.206 106.702 108.800 0.180 0.000 2.325 180 G HA2 0.636 4.599 3.960 0.005 0.000 0.285 180 G HA3 0.636 4.599 3.960 0.005 0.000 0.285 180 G C 0.936 175.793 174.900 -0.071 0.000 1.303 180 G CA 1.378 46.606 45.100 0.214 0.000 0.970 180 G HN 3.174 nan 8.290 nan 0.000 0.490 181 G N -2.623 106.031 108.800 -0.243 0.000 2.730 181 G HA2 0.391 4.354 3.960 0.005 0.000 0.686 181 G HA3 0.391 4.354 3.960 0.005 0.000 0.686 181 G C -0.673 173.933 174.900 -0.490 0.000 1.343 181 G CA 0.288 44.757 45.100 -1.051 0.000 0.826 181 G HN 1.872 nan 8.290 nan 0.000 0.582 182 V N 3.204 122.790 119.914 -0.546 0.000 2.531 182 V HA 0.658 4.781 4.120 0.005 0.000 0.301 182 V C -1.514 174.327 176.094 -0.422 0.000 1.034 182 V CA -0.912 61.159 62.300 -0.382 0.000 0.865 182 V CB 2.057 33.624 31.823 -0.426 0.000 0.995 182 V HN 0.877 nan 8.190 nan 0.000 0.424 183 P HA 0.348 nan 4.420 nan 0.000 0.274 183 P C 0.608 177.726 177.300 -0.303 0.000 1.237 183 P CA 0.553 63.486 63.100 -0.278 0.000 0.793 183 P CB 1.219 32.791 31.700 -0.212 0.000 0.977 184 G N -0.343 108.324 108.800 -0.222 0.000 2.135 184 G HA2 -0.153 3.811 3.960 0.005 0.000 0.183 184 G HA3 -0.153 3.811 3.960 0.005 0.000 0.183 184 G C 0.393 175.197 174.900 -0.159 0.000 1.004 184 G CA -0.145 44.840 45.100 -0.192 0.000 0.677 184 G HN 0.431 nan 8.290 nan 0.000 0.512 185 V N -0.117 119.715 119.914 -0.137 0.000 0.686 185 V HA -0.479 3.644 4.120 0.005 0.000 0.092 185 V C 2.938 179.008 176.094 -0.040 0.000 0.859 185 V CA 3.979 66.239 62.300 -0.067 0.000 3.114 185 V CB -1.963 29.846 31.823 -0.023 0.000 0.237 185 V HN 1.809 nan 8.190 nan 0.000 0.175 186 S N 1.075 116.773 115.700 -0.004 0.000 2.371 186 S HA -0.008 4.465 4.470 0.005 0.000 0.224 186 S C 0.737 175.364 174.600 0.045 0.000 1.029 186 S CA 1.437 59.660 58.200 0.038 0.000 0.978 186 S CB -0.255 62.971 63.200 0.044 0.000 0.833 186 S HN 0.797 nan 8.310 nan 0.000 0.466 187 N N 2.630 121.333 118.700 0.006 0.000 2.664 187 N HA 0.439 5.183 4.740 0.005 0.000 0.257 187 N C -3.244 172.221 175.510 -0.075 0.000 1.108 187 N CA -1.186 51.880 53.050 0.027 0.000 0.822 187 N CB 1.455 39.974 38.487 0.053 0.000 1.199 187 N HN 0.232 nan 8.380 nan 0.000 0.529 188 P HA 0.042 nan 4.420 nan 0.000 0.269 188 P C 0.595 177.762 177.300 -0.221 0.000 1.209 188 P CA -0.003 62.825 63.100 -0.453 0.000 0.776 188 P CB 0.496 31.475 31.700 -1.201 0.000 0.876 189 T N -0.902 113.560 114.554 -0.154 0.000 2.766 189 T HA 0.029 4.383 4.350 0.005 0.000 0.295 189 T C 1.287 176.039 174.700 0.087 0.000 1.024 189 T CA -0.223 61.870 62.100 -0.011 0.000 1.018 189 T CB 0.472 69.321 68.868 -0.031 0.000 1.002 189 T HN 0.281 nan 8.240 nan 0.000 0.532 190 Q N 1.380 121.282 119.800 0.170 0.000 2.112 190 Q HA -0.043 4.300 4.340 0.005 0.000 0.206 190 Q C 2.332 178.386 176.000 0.090 0.000 0.987 190 Q CA 2.607 58.540 55.803 0.217 0.000 0.858 190 Q CB -1.248 27.570 28.738 0.133 0.000 0.905 190 Q HN 0.976 nan 8.270 nan 0.000 0.420 191 G N -0.476 108.320 108.800 -0.006 0.000 2.422 191 G HA2 -0.260 3.703 3.960 0.005 0.000 0.218 191 G HA3 -0.260 3.703 3.960 0.005 0.000 0.218 191 G C 1.272 176.087 174.900 -0.143 0.000 1.140 191 G CA 0.680 45.729 45.100 -0.085 0.000 0.775 191 G HN 0.463 nan 8.290 nan 0.000 0.545 192 Q N -0.772 118.938 119.800 -0.151 0.000 2.119 192 Q HA -0.113 4.230 4.340 0.005 0.000 0.201 192 Q C 2.317 178.174 176.000 -0.238 0.000 0.972 192 Q CA 1.129 56.793 55.803 -0.232 0.000 0.847 192 Q CB -0.190 28.361 28.738 -0.311 0.000 0.903 192 Q HN 0.759 nan 8.270 nan 0.000 0.433 193 W N 0.284 121.488 121.300 -0.160 0.000 2.358 193 W HA -0.165 4.499 4.660 0.005 0.000 0.303 193 W C 2.460 178.637 176.519 -0.569 0.000 1.208 193 W CA 0.786 58.030 57.345 -0.168 0.000 1.274 193 W CB -0.097 29.361 29.460 -0.003 0.000 1.138 193 W HN 0.154 nan 8.180 nan 0.000 0.515 194 A N -0.098 122.355 122.820 -0.611 0.000 1.929 194 A HA -0.068 4.256 4.320 0.005 0.000 0.216 194 A C 0.591 177.699 177.584 -0.794 0.000 1.176 194 A CA 1.184 52.356 52.037 -1.442 0.000 0.628 194 A CB -0.566 17.875 19.000 -0.932 0.000 0.816 194 A HN 0.324 nan 8.150 nan 0.000 0.444 195 N N -0.863 117.591 118.700 -0.410 0.000 2.791 195 N HA 0.310 5.054 4.740 0.005 0.000 0.265 195 N C -2.564 172.831 175.510 -0.192 0.000 1.580 195 N CA -1.084 51.812 53.050 -0.258 0.000 0.809 195 N CB 1.531 39.900 38.487 -0.196 0.000 1.178 195 N HN 0.035 nan 8.380 nan 0.000 0.499 196 P HA -0.175 nan 4.420 nan 0.000 0.218 196 P C -0.376 176.845 177.300 -0.131 0.000 1.148 196 P CA 1.031 64.045 63.100 -0.144 0.000 0.822 196 P CB 0.195 31.844 31.700 -0.085 0.000 0.784 197 K N -1.691 118.639 120.400 -0.117 0.000 3.071 197 K HA -0.150 4.174 4.320 0.005 0.000 0.265 197 K C 0.378 176.922 176.600 -0.092 0.000 1.060 197 K CA 1.037 57.262 56.287 -0.104 0.000 0.767 197 K CB -2.495 29.946 32.500 -0.100 0.000 1.241 197 K HN 0.398 nan 8.250 nan 0.000 0.486 198 T N -3.297 111.208 114.554 -0.081 0.000 3.054 198 T HA 0.419 4.772 4.350 0.005 0.000 0.255 198 T C 0.621 175.308 174.700 -0.022 0.000 1.035 198 T CA 0.084 62.146 62.100 -0.064 0.000 0.941 198 T CB 0.565 69.384 68.868 -0.082 0.000 1.026 198 T HN 0.357 nan 8.240 nan 0.000 0.533 199 A N 2.105 124.904 122.820 -0.036 0.000 2.354 199 A HA 0.740 5.064 4.320 0.005 0.000 0.269 199 A C 0.073 177.612 177.584 -0.075 0.000 1.109 199 A CA -0.635 51.386 52.037 -0.028 0.000 0.800 199 A CB 0.435 19.377 19.000 -0.097 0.000 1.045 199 A HN 0.277 nan 8.150 nan 0.000 0.489 200 R N 0.649 121.124 120.500 -0.042 0.000 2.744 200 R HA 0.608 4.951 4.340 0.005 0.000 0.279 200 R C -1.564 174.675 176.300 -0.101 0.000 0.977 200 R CA -0.726 55.333 56.100 -0.067 0.000 0.906 200 R CB 1.676 31.953 30.300 -0.039 0.000 1.197 200 R HN 0.607 nan 8.270 nan 0.000 0.463 201 V N 3.947 123.763 119.914 -0.163 0.000 2.540 201 V HA 0.633 4.756 4.120 0.005 0.000 0.302 201 V C -0.700 175.275 176.094 -0.199 0.000 1.035 201 V CA -0.819 61.284 62.300 -0.330 0.000 0.873 201 V CB 1.854 33.385 31.823 -0.487 0.000 0.992 201 V HN 0.726 nan 8.190 nan 0.000 0.428 202 I N 5.577 126.031 120.570 -0.194 0.000 2.545 202 I HA 0.519 4.693 4.170 0.005 0.000 0.292 202 I C -0.173 175.898 176.117 -0.076 0.000 1.040 202 I CA -0.803 60.435 61.300 -0.102 0.000 1.068 202 I CB 1.657 39.603 38.000 -0.090 0.000 1.251 202 I HN 0.731 nan 8.210 nan 0.000 0.424 203 K N 7.032 127.405 120.400 -0.045 0.000 2.350 203 K HA 0.395 4.719 4.320 0.005 0.000 0.279 203 K C -1.192 175.278 176.600 -0.217 0.000 1.027 203 K CA -0.329 55.852 56.287 -0.176 0.000 0.969 203 K CB 0.719 33.133 32.500 -0.143 0.000 0.954 203 K HN 0.582 nan 8.250 nan 0.000 0.474 204 L N 2.613 123.654 121.223 -0.305 0.000 2.379 204 L HA 0.350 4.693 4.340 0.005 0.000 0.269 204 L C 1.084 177.828 176.870 -0.210 0.000 1.084 204 L CA -0.771 53.937 54.840 -0.220 0.000 0.802 204 L CB 1.332 43.260 42.059 -0.219 0.000 1.175 204 L HN 0.824 nan 8.230 nan 0.000 0.448 205 G N 0.876 109.585 108.800 -0.152 0.000 2.699 205 G HA2 0.142 4.105 3.960 0.005 0.000 0.246 205 G HA3 0.142 4.105 3.960 0.005 0.000 0.246 205 G C -1.868 172.942 174.900 -0.150 0.000 1.219 205 G CA -0.773 44.249 45.100 -0.131 0.000 0.866 205 G HN 0.500 nan 8.290 nan 0.000 0.572 206 P HA -0.127 nan 4.420 nan 0.000 0.217 206 P C 1.286 178.517 177.300 -0.115 0.000 1.151 206 P CA 1.694 64.731 63.100 -0.105 0.000 0.849 206 P CB 0.136 31.797 31.700 -0.066 0.000 0.787 207 D N -2.478 117.861 120.400 -0.101 0.000 2.355 207 D HA -0.072 4.572 4.640 0.005 0.000 0.218 207 D C 1.001 177.153 176.300 -0.246 0.000 1.004 207 D CA 0.428 54.377 54.000 -0.084 0.000 0.880 207 D CB -0.595 40.198 40.800 -0.012 0.000 0.911 207 D HN -0.036 nan 8.370 nan 0.000 0.528 208 M N -0.649 118.753 119.600 -0.329 0.000 2.931 208 M HA -0.166 4.317 4.480 0.005 0.000 0.190 208 M C 0.501 176.661 176.300 -0.233 0.000 0.626 208 M CA 1.573 56.577 55.300 -0.494 0.000 0.722 208 M CB -2.995 28.774 32.600 -1.385 0.000 2.597 208 M HN 0.456 nan 8.290 nan 0.000 0.299 209 T N -2.089 112.409 114.554 -0.094 0.000 3.339 209 T HA 0.535 4.888 4.350 0.005 0.000 0.292 209 T C 0.319 175.018 174.700 -0.002 0.000 1.012 209 T CA 0.519 62.633 62.100 0.023 0.000 0.937 209 T CB 0.310 69.233 68.868 0.092 0.000 1.164 209 T HN 0.550 nan 8.240 nan 0.000 0.509 210 S N 0.120 115.800 115.700 -0.033 0.000 2.615 210 S HA 0.789 5.262 4.470 0.005 0.000 0.269 210 S C -0.733 173.828 174.600 -0.065 0.000 1.161 210 S CA -0.507 57.666 58.200 -0.045 0.000 0.817 210 S CB 1.446 64.618 63.200 -0.047 0.000 1.131 210 S HN 0.926 nan 8.310 nan 0.000 0.467 211 V N -1.174 118.700 119.914 -0.067 0.000 2.881 211 V HA 0.974 5.097 4.120 0.005 0.000 0.316 211 V C -0.645 175.402 176.094 -0.078 0.000 1.070 211 V CA -0.800 61.452 62.300 -0.081 0.000 0.976 211 V CB 1.363 33.142 31.823 -0.074 0.000 1.038 211 V HN 0.874 nan 8.190 nan 0.000 0.446 212 V N 3.234 123.096 119.914 -0.086 0.000 2.581 212 V HA 0.881 5.004 4.120 0.005 0.000 0.303 212 V C 1.126 177.186 176.094 -0.058 0.000 1.041 212 V CA 0.644 62.901 62.300 -0.071 0.000 0.907 212 V CB 0.562 32.337 31.823 -0.079 0.000 0.994 212 V HN 1.857 nan 8.190 nan 0.000 0.442 213 G N 4.403 113.175 108.800 -0.046 0.000 2.574 213 G HA2 -0.180 3.783 3.960 0.005 0.000 0.282 213 G HA3 -0.180 3.783 3.960 0.005 0.000 0.282 213 G C 0.089 174.964 174.900 -0.041 0.000 1.257 213 G CA 0.125 45.202 45.100 -0.038 0.000 0.956 213 G HN 1.606 nan 8.290 nan 0.000 0.560 214 S N -0.656 115.022 115.700 -0.038 0.000 2.689 214 S HA 0.866 5.339 4.470 0.005 0.000 0.306 214 S C 0.231 174.806 174.600 -0.043 0.000 1.104 214 S CA 0.398 58.573 58.200 -0.041 0.000 0.973 214 S CB 1.844 65.022 63.200 -0.037 0.000 1.121 214 S HN 2.376 nan 8.310 nan 0.000 0.523 215 A N 1.306 124.097 122.820 -0.049 0.000 2.425 215 A HA 0.609 4.932 4.320 0.005 0.000 0.249 215 A C 0.348 177.901 177.584 -0.051 0.000 1.084 215 A CA -0.461 51.542 52.037 -0.056 0.000 0.781 215 A CB -0.206 18.759 19.000 -0.058 0.000 1.019 215 A HN 0.752 nan 8.150 nan 0.000 0.490 216 S N 0.627 116.295 115.700 -0.055 0.000 2.578 216 S HA 0.452 4.925 4.470 0.005 0.000 0.283 216 S C 0.301 174.867 174.600 -0.058 0.000 1.195 216 S CA -0.388 57.784 58.200 -0.047 0.000 1.050 216 S CB 1.173 64.353 63.200 -0.032 0.000 1.012 216 S HN 0.743 nan 8.310 nan 0.000 0.511 217 T N 2.856 117.378 114.554 -0.053 0.000 2.851 217 T HA 0.319 4.673 4.350 0.005 0.000 0.298 217 T C 0.115 174.773 174.700 -0.070 0.000 0.977 217 T CA 0.011 62.071 62.100 -0.067 0.000 1.126 217 T CB -0.154 68.676 68.868 -0.062 0.000 0.916 217 T HN 0.366 nan 8.240 nan 0.000 0.529 218 I N 3.203 123.693 120.570 -0.132 0.000 2.297 218 I HA 0.153 4.326 4.170 0.005 0.000 0.291 218 I C 0.464 176.483 176.117 -0.163 0.000 1.033 218 I CA -0.543 60.652 61.300 -0.176 0.000 1.253 218 I CB 0.990 38.694 38.000 -0.494 0.000 1.396 218 I HN 0.483 nan 8.210 nan 0.000 0.476 219 D N 6.859 127.207 120.400 -0.086 0.000 2.608 219 D HA 0.199 4.843 4.640 0.005 0.000 0.224 219 D C 0.167 176.415 176.300 -0.086 0.000 1.123 219 D CA -0.070 53.880 54.000 -0.082 0.000 1.030 219 D CB 0.286 41.057 40.800 -0.049 0.000 1.093 219 D HN 0.539 nan 8.370 nan 0.000 0.497 220 A N 4.021 126.732 122.820 -0.181 0.000 2.347 220 A HA 0.399 4.722 4.320 0.005 0.000 0.287 220 A C -2.181 175.300 177.584 -0.172 0.000 1.199 220 A CA -1.204 50.662 52.037 -0.286 0.000 0.851 220 A CB 0.217 18.700 19.000 -0.862 0.000 1.118 220 A HN 0.330 nan 8.150 nan 0.000 0.525 221 P HA 0.173 nan 4.420 nan 0.000 0.268 221 P C -0.279 177.144 177.300 0.204 0.000 1.204 221 P CA 0.258 63.341 63.100 -0.027 0.000 0.768 221 P CB -0.075 31.584 31.700 -0.067 0.000 0.842 222 F N -1.723 118.226 119.950 -0.002 0.000 3.090 222 F HA -0.226 4.304 4.527 0.005 0.000 0.282 222 F C 0.994 176.954 175.800 0.265 0.000 0.923 222 F CA 0.117 58.164 58.000 0.077 0.000 0.977 222 F CB -1.963 36.996 39.000 -0.068 0.000 0.954 222 F HN 0.252 nan 8.300 nan 0.000 0.695 223 M N 0.354 120.109 119.600 0.259 0.000 2.248 223 M HA 0.151 4.635 4.480 0.005 0.000 0.343 223 M C 0.396 176.995 176.300 0.497 0.000 1.243 223 M CA 0.533 55.995 55.300 0.270 0.000 1.025 223 M CB 0.207 32.826 32.600 0.032 0.000 1.759 223 M HN 0.239 nan 8.290 nan 0.000 0.452 224 F N 2.810 122.991 119.950 0.385 0.000 2.362 224 F HA 0.397 4.927 4.527 0.005 0.000 0.264 224 F C 0.391 176.491 175.800 0.500 0.000 0.905 224 F CA 1.209 59.450 58.000 0.402 0.000 1.142 224 F CB 0.097 39.339 39.000 0.402 0.000 1.250 224 F HN 0.745 nan 8.300 nan 0.000 0.771 225 E N -1.292 119.164 120.200 0.428 0.000 2.164 225 E HA 0.204 4.557 4.350 0.005 0.000 0.240 225 E C -1.222 175.525 176.600 0.245 0.000 1.335 225 E CA -0.146 56.455 56.400 0.335 0.000 0.935 225 E CB 0.711 30.484 29.700 0.122 0.000 1.711 225 E HN -0.102 nan 8.360 nan 0.000 0.510 226 D N 0.168 120.614 120.400 0.077 0.000 2.716 226 D HA -0.133 4.510 4.640 0.005 0.000 0.239 226 D C -1.086 175.210 176.300 -0.006 0.000 1.125 226 D CA 1.066 54.995 54.000 -0.118 0.000 0.681 226 D CB -1.335 39.373 40.800 -0.153 0.000 1.070 226 D HN 0.534 nan 8.370 nan 0.000 0.432 227 S N 0.010 115.774 115.700 0.107 0.000 2.558 227 S HA 0.491 4.964 4.470 0.005 0.000 0.287 227 S C 0.741 175.298 174.600 -0.071 0.000 1.321 227 S CA 0.468 58.728 58.200 0.101 0.000 1.048 227 S CB 1.361 64.777 63.200 0.360 0.000 0.844 227 S HN 0.682 nan 8.310 nan 0.000 0.512 228 G N 1.438 110.120 108.800 -0.196 0.000 2.746 228 G HA2 0.558 4.522 3.960 0.005 0.000 0.297 228 G HA3 0.558 4.522 3.960 0.005 0.000 0.297 228 G C -1.888 172.910 174.900 -0.169 0.000 1.426 228 G CA -0.419 44.589 45.100 -0.153 0.000 0.989 228 G HN 0.546 nan 8.290 nan 0.000 0.520 229 L N 3.493 124.663 121.223 -0.087 0.000 2.406 229 L HA 0.615 4.958 4.340 0.005 0.000 0.272 229 L C -1.027 175.889 176.870 0.078 0.000 0.980 229 L CA -0.695 54.041 54.840 -0.173 0.000 0.831 229 L CB 1.497 43.218 42.059 -0.564 0.000 1.253 229 L HN 0.897 nan 8.230 nan 0.000 0.406 230 H N 2.797 121.885 119.070 0.031 0.000 2.865 230 H HA 0.524 5.084 4.556 0.006 0.000 0.372 230 H C -1.745 173.653 175.328 0.115 0.000 1.173 230 H CA -0.979 55.151 56.048 0.138 0.000 1.147 230 H CB 2.722 32.626 29.762 0.236 0.000 1.805 230 H HN 0.536 nan 8.280 nan 0.000 0.553 231 K N 1.798 122.339 120.400 0.235 0.000 2.323 231 K HA 0.324 4.647 4.320 0.005 0.000 0.259 231 K C -2.102 174.610 176.600 0.187 0.000 0.947 231 K CA -0.791 55.561 56.287 0.108 0.000 0.819 231 K CB 1.513 34.121 32.500 0.179 0.000 1.109 231 K HN 0.604 nan 8.250 nan 0.000 0.429 232 Y N 4.354 124.565 120.300 -0.148 0.000 2.373 232 Y HA 0.211 4.764 4.550 0.004 0.000 0.336 232 Y C -0.239 175.586 175.900 -0.124 0.000 0.979 232 Y CA -0.610 57.319 58.100 -0.286 0.000 1.080 232 Y CB 1.314 39.115 38.460 -1.098 0.000 1.190 232 Y HN 0.937 nan 8.280 nan 0.000 0.446 233 N N 4.171 122.458 118.700 -0.687 0.000 2.716 233 N HA -0.201 4.542 4.740 0.005 0.000 0.250 233 N C 0.711 176.084 175.510 -0.229 0.000 1.033 233 N CA 2.045 54.781 53.050 -0.523 0.000 0.727 233 N CB -1.135 36.919 38.487 -0.722 0.000 0.950 233 N HN 1.634 nan 8.380 nan 0.000 0.541 234 G N -2.628 106.060 108.800 -0.187 0.000 2.179 234 G HA2 -0.267 3.696 3.960 0.005 0.000 0.260 234 G HA3 -0.267 3.696 3.960 0.005 0.000 0.260 234 G C 0.213 174.960 174.900 -0.255 0.000 0.977 234 G CA 0.625 45.614 45.100 -0.185 0.000 0.641 234 G HN 0.711 nan 8.290 nan 0.000 0.533 235 T N 0.329 114.768 114.554 -0.192 0.000 2.829 235 T HA 0.596 4.950 4.350 0.005 0.000 0.280 235 T C -0.639 173.976 174.700 -0.142 0.000 0.999 235 T CA -0.332 61.681 62.100 -0.144 0.000 0.983 235 T CB 1.212 70.060 68.868 -0.034 0.000 0.968 235 T HN 0.212 nan 8.240 nan 0.000 0.446 236 Y N 1.480 121.786 120.300 0.010 0.000 2.313 236 Y HA 0.427 4.981 4.550 0.006 0.000 0.332 236 Y C -0.296 175.662 175.900 0.096 0.000 1.071 236 Y CA -0.787 57.347 58.100 0.057 0.000 1.169 236 Y CB 0.713 39.194 38.460 0.034 0.000 1.192 236 Y HN 0.601 nan 8.280 nan 0.000 0.487 237 Y N 3.030 123.354 120.300 0.040 0.000 2.464 237 Y HA 0.201 4.755 4.550 0.007 0.000 0.326 237 Y C -0.827 175.108 175.900 0.059 0.000 0.969 237 Y CA -1.119 56.989 58.100 0.014 0.000 1.270 237 Y CB 0.661 38.826 38.460 -0.493 0.000 1.103 237 Y HN 0.568 nan 8.280 nan 0.000 0.491 238 Y N 4.393 124.752 120.300 0.098 0.000 2.404 238 Y HA 0.410 4.964 4.550 0.006 0.000 0.344 238 Y C 0.045 176.060 175.900 0.192 0.000 0.995 238 Y CA -0.755 57.250 58.100 -0.158 0.000 1.201 238 Y CB 0.445 38.399 38.460 -0.844 0.000 1.151 238 Y HN 0.540 nan 8.280 nan 0.000 0.517 239 S N 6.185 121.667 115.700 -0.364 0.000 2.607 239 S HA 0.847 5.320 4.470 0.005 0.000 0.303 239 S C -1.341 173.133 174.600 -0.210 0.000 1.086 239 S CA -0.588 57.572 58.200 -0.066 0.000 0.995 239 S CB 2.010 65.415 63.200 0.342 0.000 1.084 239 S HN 0.799 nan 8.310 nan 0.000 0.507 240 Y N -2.323 117.874 120.300 -0.173 0.000 2.677 240 Y HA 0.662 5.216 4.550 0.006 0.000 0.334 240 Y C -0.956 174.947 175.900 0.005 0.000 1.196 240 Y CA -1.614 56.450 58.100 -0.058 0.000 1.059 240 Y CB 0.376 38.831 38.460 -0.009 0.000 1.315 240 Y HN 0.883 nan 8.280 nan 0.000 0.455 241 C N 3.974 123.379 119.300 0.174 0.000 2.394 241 C HA 0.618 5.081 4.460 0.005 0.000 0.362 241 C C 0.399 175.551 174.990 0.271 0.000 1.268 241 C CA -0.558 58.525 59.018 0.109 0.000 1.828 241 C CB -1.726 26.164 27.740 0.251 0.000 2.442 241 C HN 0.686 nan 8.230 nan 0.000 0.549 242 I N 6.851 127.428 120.570 0.012 0.000 2.648 242 I HA 0.103 4.276 4.170 0.005 0.000 0.284 242 I C 0.844 176.929 176.117 -0.053 0.000 1.153 242 I CA 0.231 61.603 61.300 0.120 0.000 1.426 242 I CB 0.544 38.507 38.000 -0.061 0.000 1.381 242 I HN 0.828 nan 8.210 nan 0.000 0.571 243 N N 4.921 123.696 118.700 0.124 0.000 2.263 243 N HA 0.041 4.784 4.740 0.005 0.000 0.239 243 N C -0.144 175.056 175.510 -0.516 0.000 1.317 243 N CA 0.327 53.226 53.050 -0.251 0.000 0.909 243 N CB 0.265 38.867 38.487 0.192 0.000 1.171 243 N HN 0.447 nan 8.380 nan 0.000 0.492 244 F N -2.845 116.860 119.950 -0.407 0.000 2.706 244 F HA 0.461 4.991 4.527 0.005 0.000 0.313 244 F C 1.411 176.857 175.800 -0.589 0.000 1.096 244 F CA -0.322 57.387 58.000 -0.486 0.000 1.219 244 F CB 0.325 39.099 39.000 -0.377 0.000 1.051 244 F HN 0.612 nan 8.300 nan 0.000 0.568 245 G N -0.315 108.046 108.800 -0.733 0.000 2.488 245 G HA2 0.512 4.475 3.960 0.005 0.000 0.318 245 G HA3 0.512 4.475 3.960 0.005 0.000 0.318 245 G C 0.290 174.401 174.900 -1.314 0.000 1.188 245 G CA -0.031 44.061 45.100 -1.680 0.000 0.944 245 G HN 0.480 nan 8.290 nan 0.000 0.495 246 G N -0.870 107.190 108.800 -1.234 0.000 2.752 246 G HA2 0.196 4.159 3.960 0.005 0.000 0.234 246 G HA3 0.196 4.159 3.960 0.005 0.000 0.234 246 G C 0.369 175.235 174.900 -0.056 0.000 1.367 246 G CA 0.365 45.233 45.100 -0.387 0.000 0.879 246 G HN 1.945 nan 8.290 nan 0.000 0.563 247 T N -1.971 112.620 114.554 0.062 0.000 2.910 247 T HA 0.626 4.979 4.350 0.005 0.000 0.293 247 T C 0.044 174.771 174.700 0.045 0.000 1.015 247 T CA -0.025 62.112 62.100 0.062 0.000 1.094 247 T CB 1.263 70.153 68.868 0.035 0.000 0.968 247 T HN 0.745 nan 8.240 nan 0.000 0.521 248 H N 2.212 121.115 119.070 -0.278 0.000 2.538 248 H HA 0.404 4.963 4.556 0.005 0.000 0.353 248 H C -2.034 173.085 175.328 -0.349 0.000 1.109 248 H CA -1.757 53.946 56.048 -0.575 0.000 1.192 248 H CB 2.019 31.354 29.762 -0.712 0.000 1.555 248 H HN 0.638 nan 8.280 nan 0.000 0.518 249 P HA 0.037 nan 4.420 nan 0.000 0.270 249 P C 0.576 177.801 177.300 -0.125 0.000 1.223 249 P CA -0.228 62.798 63.100 -0.122 0.000 0.785 249 P CB 0.881 32.532 31.700 -0.081 0.000 0.923 250 A N 1.939 124.718 122.820 -0.068 0.000 1.978 250 A HA -0.206 4.117 4.320 0.005 0.000 0.220 250 A C 1.628 179.194 177.584 -0.030 0.000 1.170 250 A CA 2.025 54.030 52.037 -0.054 0.000 0.636 250 A CB -1.058 17.932 19.000 -0.016 0.000 0.810 250 A HN 0.734 nan 8.150 nan 0.000 0.448 251 D N -0.822 119.591 120.400 0.022 0.000 2.355 251 D HA -0.013 4.630 4.640 0.005 0.000 0.218 251 D C 0.280 176.662 176.300 0.136 0.000 1.004 251 D CA 0.518 54.615 54.000 0.161 0.000 0.880 251 D CB -0.112 40.814 40.800 0.210 0.000 0.911 251 D HN 0.429 nan 8.370 nan 0.000 0.528 252 K N 1.603 121.937 120.400 -0.110 0.000 3.022 252 K HA 0.286 4.610 4.320 0.005 0.000 0.178 252 K C -2.682 173.752 176.600 -0.277 0.000 1.089 252 K CA -1.513 54.652 56.287 -0.204 0.000 0.916 252 K CB 1.826 34.131 32.500 -0.326 0.000 1.159 252 K HN 0.086 nan 8.250 nan 0.000 0.592 253 P HA 0.110 nan 4.420 nan 0.000 0.276 253 P C -2.545 174.480 177.300 -0.458 0.000 1.230 253 P CA -1.521 61.331 63.100 -0.414 0.000 0.776 253 P CB 0.131 31.556 31.700 -0.459 0.000 0.888 254 P HA -0.080 nan 4.420 nan 0.000 0.262 254 P C 1.087 177.952 177.300 -0.726 0.000 1.182 254 P CA 1.259 63.856 63.100 -0.838 0.000 0.761 254 P CB -0.189 31.026 31.700 -0.809 0.000 0.795 255 G N 1.880 110.010 108.800 -1.118 0.000 2.168 255 G HA2 -0.251 3.713 3.960 0.005 0.000 0.263 255 G HA3 -0.251 3.713 3.960 0.005 0.000 0.263 255 G C 0.054 174.747 174.900 -0.345 0.000 0.977 255 G CA 0.104 44.613 45.100 -0.986 0.000 0.659 255 G HN 0.609 nan 8.290 nan 0.000 0.533 256 E N -0.401 119.595 120.200 -0.340 0.000 2.250 256 E HA 0.535 4.888 4.350 0.005 0.000 0.265 256 E C 0.205 176.610 176.600 -0.324 0.000 1.033 256 E CA -1.113 55.125 56.400 -0.269 0.000 0.888 256 E CB 1.060 30.590 29.700 -0.283 0.000 1.151 256 E HN 0.065 nan 8.360 nan 0.000 0.412 257 I N 2.185 122.501 120.570 -0.424 0.000 2.322 257 I HA 0.166 4.339 4.170 0.005 0.000 0.292 257 I C 0.736 176.455 176.117 -0.663 0.000 1.060 257 I CA 0.257 61.143 61.300 -0.689 0.000 1.309 257 I CB -0.030 37.287 38.000 -1.138 0.000 1.415 257 I HN 0.472 nan 8.210 nan 0.000 0.492 258 G N 6.652 115.055 108.800 -0.661 0.000 2.477 258 G HA2 0.545 4.509 3.960 0.005 0.000 0.304 258 G HA3 0.545 4.509 3.960 0.005 0.000 0.304 258 G C -1.208 173.496 174.900 -0.325 0.000 1.175 258 G CA -0.273 44.556 45.100 -0.451 0.000 0.907 258 G HN 0.625 nan 8.290 nan 0.000 0.509 259 Y N -1.770 118.402 120.300 -0.213 0.000 2.581 259 Y HA 0.774 5.328 4.550 0.007 0.000 0.337 259 Y C -0.872 175.049 175.900 0.035 0.000 1.108 259 Y CA -1.649 56.476 58.100 0.041 0.000 1.033 259 Y CB 1.534 40.152 38.460 0.264 0.000 1.318 259 Y HN 0.507 nan 8.280 nan 0.000 0.459 260 M N 2.725 122.455 119.600 0.217 0.000 2.550 260 M HA 0.636 5.119 4.480 0.005 0.000 0.292 260 M C -1.172 175.293 176.300 0.276 0.000 1.221 260 M CA -0.846 54.572 55.300 0.196 0.000 0.873 260 M CB 3.023 35.862 32.600 0.398 0.000 1.727 260 M HN 0.873 nan 8.290 nan 0.000 0.459 261 T N -1.797 112.854 114.554 0.162 0.000 2.908 261 T HA 0.817 5.170 4.350 0.005 0.000 0.290 261 T C -0.685 174.023 174.700 0.015 0.000 1.034 261 T CA -0.814 61.291 62.100 0.009 0.000 1.010 261 T CB 2.076 70.752 68.868 -0.319 0.000 1.068 261 T HN 0.685 nan 8.240 nan 0.000 0.481 262 S N -0.386 115.231 115.700 -0.138 0.000 2.607 262 S HA 0.541 5.014 4.470 0.005 0.000 0.273 262 S C 0.945 175.486 174.600 -0.099 0.000 1.148 262 S CA -0.075 57.927 58.200 -0.330 0.000 0.833 262 S CB 1.539 64.128 63.200 -1.018 0.000 1.130 262 S HN 1.137 nan 8.310 nan 0.000 0.470 263 S N 1.169 116.822 115.700 -0.077 0.000 2.527 263 S HA 0.292 4.765 4.470 0.005 0.000 0.222 263 S C 0.442 175.149 174.600 0.178 0.000 0.985 263 S CA -0.027 58.203 58.200 0.050 0.000 0.921 263 S CB -0.143 63.055 63.200 -0.002 0.000 0.772 263 S HN 0.462 nan 8.310 nan 0.000 0.529 264 S N 2.328 117.999 115.700 -0.049 0.000 2.568 264 S HA 0.546 5.019 4.470 0.005 0.000 0.293 264 S C -2.346 171.825 174.600 -0.715 0.000 1.089 264 S CA -1.358 56.687 58.200 -0.259 0.000 0.945 264 S CB 2.056 65.122 63.200 -0.224 0.000 1.077 264 S HN 0.046 nan 8.310 nan 0.000 0.485 265 P HA 0.053 nan 4.420 nan 0.000 0.223 265 P C 0.506 177.585 177.300 -0.370 0.000 1.151 265 P CA 1.142 63.614 63.100 -1.046 0.000 0.787 265 P CB 0.044 30.891 31.700 -1.421 0.000 0.788 266 M N -1.545 117.848 119.600 -0.346 0.000 2.356 266 M HA 0.332 4.815 4.480 0.005 0.000 0.262 266 M C 0.646 176.902 176.300 -0.074 0.000 1.097 266 M CA 0.111 55.352 55.300 -0.097 0.000 0.991 266 M CB 0.559 33.103 32.600 -0.093 0.000 1.450 266 M HN -0.039 nan 8.290 nan 0.000 0.495 267 G N 1.792 110.352 108.800 -0.400 0.000 2.549 267 G HA2 -0.100 3.863 3.960 0.005 0.000 0.404 267 G HA3 -0.100 3.863 3.960 0.005 0.000 0.404 267 G C -3.121 171.578 174.900 -0.334 0.000 1.292 267 G CA -1.252 43.522 45.100 -0.543 0.000 0.935 267 G HN 0.143 nan 8.290 nan 0.000 0.512 268 P HA 0.578 nan 4.420 nan 0.000 0.275 268 P C -0.772 176.371 177.300 -0.263 0.000 1.227 268 P CA -0.082 62.918 63.100 -0.167 0.000 0.781 268 P CB 0.516 32.172 31.700 -0.075 0.000 0.906 269 F N 0.576 120.517 119.950 -0.014 0.000 2.379 269 F HA 0.359 4.889 4.527 0.005 0.000 0.332 269 F C 1.192 177.010 175.800 0.030 0.000 1.096 269 F CA 0.255 58.264 58.000 0.015 0.000 1.105 269 F CB 1.319 40.345 39.000 0.043 0.000 1.189 269 F HN 0.125 nan 8.300 nan 0.000 0.515 270 T N 2.405 117.082 114.554 0.205 0.000 2.812 270 T HA 0.183 4.537 4.350 0.005 0.000 0.282 270 T C -1.176 173.617 174.700 0.155 0.000 0.990 270 T CA -0.475 61.711 62.100 0.143 0.000 0.960 270 T CB 0.479 69.379 68.868 0.054 0.000 0.948 270 T HN 0.353 nan 8.240 nan 0.000 0.438 271 Y N 3.627 123.965 120.300 0.063 0.000 2.620 271 Y HA 0.135 4.689 4.550 0.006 0.000 0.330 271 Y C 1.323 177.166 175.900 -0.094 0.000 1.186 271 Y CA 0.186 58.300 58.100 0.023 0.000 1.467 271 Y CB 0.503 39.006 38.460 0.071 0.000 1.262 271 Y HN 0.509 nan 8.280 nan 0.000 0.550 272 R N 3.234 123.164 120.500 -0.950 0.000 2.310 272 R HA 0.400 4.744 4.340 0.005 0.000 0.199 272 R C 0.461 176.194 176.300 -0.945 0.000 0.891 272 R CA 0.613 56.230 56.100 -0.806 0.000 1.060 272 R CB 0.642 30.463 30.300 -0.798 0.000 1.188 272 R HN 0.946 nan 8.270 nan 0.000 0.607 273 G N 0.209 108.081 108.800 -1.546 0.000 2.351 273 G HA2 0.149 4.112 3.960 0.005 0.000 0.279 273 G HA3 0.149 4.112 3.960 0.005 0.000 0.279 273 G C -1.909 172.765 174.900 -0.376 0.000 1.297 273 G CA -0.680 44.010 45.100 -0.683 0.000 0.886 273 G HN 0.384 nan 8.290 nan 0.000 0.493 274 H N -2.314 116.783 119.070 0.045 0.000 2.851 274 H HA 0.737 5.296 4.556 0.006 0.000 0.372 274 H C -0.241 175.142 175.328 0.091 0.000 1.158 274 H CA -0.849 55.208 56.048 0.015 0.000 1.159 274 H CB 1.718 31.443 29.762 -0.063 0.000 1.757 274 H HN 1.042 nan 8.280 nan 0.000 0.546 275 F N 0.628 120.593 119.950 0.025 0.000 2.915 275 F HA 0.463 4.993 4.527 0.006 0.000 0.347 275 F C -1.430 174.309 175.800 -0.102 0.000 1.104 275 F CA -0.654 57.279 58.000 -0.112 0.000 1.126 275 F CB 0.571 39.402 39.000 -0.283 0.000 1.145 275 F HN 0.428 nan 8.300 nan 0.000 0.541 276 L N 2.197 123.293 121.223 -0.211 0.000 2.482 276 L HA 0.510 4.853 4.340 0.005 0.000 0.269 276 L C -0.525 176.314 176.870 -0.051 0.000 0.967 276 L CA -0.878 53.898 54.840 -0.107 0.000 0.851 276 L CB 1.750 43.660 42.059 -0.249 0.000 1.242 276 L HN 0.059 nan 8.230 nan 0.000 0.404 277 K N 2.674 123.142 120.400 0.113 0.000 2.132 277 K HA 0.258 4.581 4.320 0.005 0.000 0.240 277 K C 0.097 176.729 176.600 0.053 0.000 1.036 277 K CA -0.546 55.733 56.287 -0.013 0.000 0.888 277 K CB 0.342 32.687 32.500 -0.259 0.000 1.071 277 K HN 0.604 nan 8.250 nan 0.000 0.502 278 N N 1.654 120.337 118.700 -0.027 0.000 2.395 278 N HA -0.059 4.684 4.740 0.005 0.000 0.246 278 N C -1.880 173.729 175.510 0.165 0.000 1.246 278 N CA -0.691 52.407 53.050 0.080 0.000 0.879 278 N CB 0.439 38.968 38.487 0.071 0.000 1.098 278 N HN 0.301 nan 8.380 nan 0.000 0.444 279 P HA -0.161 nan 4.420 nan 0.000 0.217 279 P C 1.188 178.681 177.300 0.321 0.000 1.158 279 P CA 1.506 64.856 63.100 0.417 0.000 0.887 279 P CB -0.006 31.913 31.700 0.365 0.000 0.792 280 G N -0.706 108.197 108.800 0.172 0.000 2.559 280 G HA2 -0.117 3.846 3.960 0.005 0.000 0.216 280 G HA3 -0.117 3.846 3.960 0.005 0.000 0.216 280 G C 1.564 176.438 174.900 -0.043 0.000 1.126 280 G CA 0.669 45.826 45.100 0.096 0.000 0.778 280 G HN 0.354 nan 8.290 nan 0.000 0.543 281 A N 0.111 122.817 122.820 -0.190 0.000 2.015 281 A HA 0.233 4.556 4.320 0.005 0.000 0.219 281 A C 1.890 179.108 177.584 -0.609 0.000 1.163 281 A CA 1.075 52.842 52.037 -0.449 0.000 0.646 281 A CB -0.286 18.314 19.000 -0.668 0.000 0.806 281 A HN 0.352 nan 8.150 nan 0.000 0.448 282 F N -2.785 116.976 119.950 -0.315 0.000 2.602 282 F HA 0.409 4.940 4.527 0.006 0.000 0.284 282 F C 0.272 175.687 175.800 -0.642 0.000 1.111 282 F CA -0.359 57.253 58.000 -0.647 0.000 1.405 282 F CB 0.171 38.391 39.000 -1.302 0.000 1.121 282 F HN 0.021 nan 8.300 nan 0.000 0.603 283 F N -0.344 119.755 119.950 0.248 0.000 2.631 283 F HA 0.671 5.200 4.527 0.004 0.000 0.328 283 F C 0.806 176.716 175.800 0.183 0.000 1.067 283 F CA -2.154 55.974 58.000 0.213 0.000 0.969 283 F CB 0.088 39.180 39.000 0.154 0.000 1.332 283 F HN -0.189 nan 8.300 nan 0.000 0.490 284 G N -0.473 108.592 108.800 0.442 0.000 2.483 284 G HA2 0.421 4.384 3.960 0.005 0.000 0.248 284 G HA3 0.421 4.384 3.960 0.005 0.000 0.248 284 G C 0.763 175.814 174.900 0.252 0.000 1.248 284 G CA 0.189 45.463 45.100 0.290 0.000 0.838 284 G HN 1.464 nan 8.290 nan 0.000 0.566 285 G N -0.096 108.814 108.800 0.183 0.000 2.194 285 G HA2 0.193 4.156 3.960 0.005 0.000 0.236 285 G HA3 0.193 4.156 3.960 0.005 0.000 0.236 285 G C 1.468 176.445 174.900 0.128 0.000 0.987 285 G CA 0.716 45.907 45.100 0.152 0.000 0.635 285 G HN 2.715 nan 8.290 nan 0.000 0.520 286 G N -0.488 108.397 108.800 0.142 0.000 2.564 286 G HA2 0.419 4.383 3.960 0.005 0.000 0.273 286 G HA3 0.419 4.383 3.960 0.005 0.000 0.273 286 G C 1.259 176.236 174.900 0.128 0.000 1.242 286 G CA 1.603 46.772 45.100 0.116 0.000 0.951 286 G HN 2.844 nan 8.290 nan 0.000 0.564 287 G N -1.984 106.876 108.800 0.100 0.000 2.440 287 G HA2 0.401 4.364 3.960 0.005 0.000 0.684 287 G HA3 0.401 4.364 3.960 0.005 0.000 0.684 287 G C -0.853 174.165 174.900 0.196 0.000 1.309 287 G CA 0.391 45.557 45.100 0.111 0.000 0.931 287 G HN 1.542 nan 8.290 nan 0.000 0.612 288 N N 0.695 119.549 118.700 0.257 0.000 2.509 288 N HA 0.416 5.160 4.740 0.005 0.000 0.287 288 N C 0.165 175.973 175.510 0.497 0.000 1.121 288 N CA -0.748 52.561 53.050 0.432 0.000 0.977 288 N CB 0.737 39.525 38.487 0.501 0.000 1.167 288 N HN 0.544 nan 8.380 nan 0.000 0.476 289 N N 0.952 119.902 118.700 0.417 0.000 2.518 289 N HA 0.034 4.777 4.740 0.005 0.000 0.266 289 N C -0.746 174.885 175.510 0.202 0.000 1.196 289 N CA 0.541 53.764 53.050 0.288 0.000 0.947 289 N CB 0.291 38.868 38.487 0.150 0.000 1.098 289 N HN 0.455 nan 8.380 nan 0.000 0.450 290 H N 1.541 120.500 119.070 -0.185 0.000 2.954 290 H HA 0.252 4.811 4.556 0.005 0.000 0.361 290 H C -1.007 174.289 175.328 -0.053 0.000 1.122 290 H CA -0.354 55.549 56.048 -0.241 0.000 1.217 290 H CB 1.324 30.705 29.762 -0.634 0.000 1.776 290 H HN 0.816 nan 8.280 nan 0.000 0.533 291 H N 1.996 120.979 119.070 -0.145 0.000 2.981 291 H HA 0.735 5.294 4.556 0.005 0.000 0.327 291 H C -2.089 173.301 175.328 0.103 0.000 1.342 291 H CA -0.644 55.454 56.048 0.085 0.000 1.123 291 H CB 1.576 31.397 29.762 0.098 0.000 1.851 291 H HN 0.666 nan 8.280 nan 0.000 0.531 292 A N 1.566 124.382 122.820 -0.006 0.000 2.488 292 A HA 0.523 4.846 4.320 0.005 0.000 0.295 292 A C -1.343 176.455 177.584 0.355 0.000 1.045 292 A CA -0.506 51.551 52.037 0.034 0.000 0.703 292 A CB 1.660 20.750 19.000 0.150 0.000 1.271 292 A HN 0.404 nan 8.150 nan 0.000 0.400 293 V N 2.771 122.870 119.914 0.308 0.000 2.481 293 V HA 0.773 4.896 4.120 0.005 0.000 0.286 293 V C -0.422 175.923 176.094 0.418 0.000 1.042 293 V CA -0.011 62.403 62.300 0.189 0.000 0.928 293 V CB 0.673 32.308 31.823 -0.314 0.000 0.986 293 V HN 0.994 nan 8.190 nan 0.000 0.462 294 F N 1.920 122.078 119.950 0.346 0.000 2.668 294 F HA 0.581 5.110 4.527 0.004 0.000 0.309 294 F C -0.935 174.992 175.800 0.211 0.000 1.117 294 F CA -1.078 57.133 58.000 0.350 0.000 0.951 294 F CB 1.873 41.054 39.000 0.301 0.000 1.323 294 F HN 0.359 nan 8.300 nan 0.000 0.451 295 N N 1.959 120.648 118.700 -0.019 0.000 2.443 295 N HA 0.379 5.122 4.740 0.005 0.000 0.269 295 N C -2.272 173.328 175.510 0.150 0.000 0.985 295 N CA -0.192 52.575 53.050 -0.471 0.000 0.921 295 N CB 1.625 39.305 38.487 -1.344 0.000 1.195 295 N HN 0.711 nan 8.380 nan 0.000 0.492 296 F N 3.715 123.776 119.950 0.184 0.000 2.529 296 F HA 0.384 4.915 4.527 0.006 0.000 0.320 296 F C 0.537 176.441 175.800 0.174 0.000 1.118 296 F CA -0.646 57.523 58.000 0.281 0.000 0.915 296 F CB 0.910 40.199 39.000 0.481 0.000 1.161 296 F HN 0.549 nan 8.300 nan 0.000 0.445 297 K N 5.387 125.404 120.400 -0.638 0.000 3.071 297 K HA -0.300 4.024 4.320 0.005 0.000 0.262 297 K C -0.070 176.380 176.600 -0.249 0.000 0.977 297 K CA 1.039 56.994 56.287 -0.554 0.000 0.721 297 K CB -1.280 30.733 32.500 -0.811 0.000 1.293 297 K HN 0.890 nan 8.250 nan 0.000 0.475 298 N N -0.788 117.791 118.700 -0.202 0.000 2.776 298 N HA -0.152 4.591 4.740 0.005 0.000 0.250 298 N C -0.770 174.624 175.510 -0.194 0.000 1.112 298 N CA 1.476 54.416 53.050 -0.183 0.000 0.733 298 N CB -0.497 37.917 38.487 -0.122 0.000 1.097 298 N HN 0.482 nan 8.380 nan 0.000 0.558 299 E N -0.656 119.406 120.200 -0.231 0.000 2.317 299 E HA 0.356 4.709 4.350 0.005 0.000 0.270 299 E C -0.288 175.974 176.600 -0.564 0.000 0.885 299 E CA -0.480 55.718 56.400 -0.337 0.000 0.760 299 E CB 0.846 30.348 29.700 -0.329 0.000 1.227 299 E HN 0.097 nan 8.360 nan 0.000 0.434 300 W N 1.502 122.535 121.300 -0.445 0.000 2.315 300 W HA 0.361 5.025 4.660 0.006 0.000 0.316 300 W C -0.250 175.785 176.519 -0.807 0.000 1.211 300 W CA -0.064 57.002 57.345 -0.465 0.000 1.201 300 W CB 0.561 29.850 29.460 -0.286 0.000 1.184 300 W HN 0.409 nan 8.180 nan 0.000 0.544 301 Y N 1.047 121.172 120.300 -0.291 0.000 2.638 301 Y HA 0.631 5.183 4.550 0.002 0.000 0.339 301 Y C -0.703 174.915 175.900 -0.470 0.000 1.084 301 Y CA -1.535 56.289 58.100 -0.459 0.000 1.068 301 Y CB 1.527 39.552 38.460 -0.725 0.000 1.294 301 Y HN 0.059 nan 8.280 nan 0.000 0.480 302 V N 2.228 122.175 119.914 0.055 0.000 2.531 302 V HA 0.635 4.758 4.120 0.005 0.000 0.301 302 V C -1.494 174.898 176.094 0.496 0.000 1.034 302 V CA -0.766 61.688 62.300 0.256 0.000 0.865 302 V CB 1.676 33.658 31.823 0.264 0.000 0.995 302 V HN 0.620 nan 8.190 nan 0.000 0.424 303 V N 9.037 129.317 119.914 0.611 0.000 2.509 303 V HA 0.749 4.872 4.120 0.005 0.000 0.284 303 V C -0.673 175.676 176.094 0.424 0.000 1.047 303 V CA 0.174 62.749 62.300 0.458 0.000 0.952 303 V CB 1.294 33.334 31.823 0.361 0.000 0.988 303 V HN 1.033 nan 8.190 nan 0.000 0.469 304 Y N 3.973 124.389 120.300 0.193 0.000 2.705 304 Y HA 0.702 5.254 4.550 0.004 0.000 0.332 304 Y C -0.624 175.345 175.900 0.114 0.000 1.221 304 Y CA -1.223 56.960 58.100 0.138 0.000 1.059 304 Y CB 1.213 39.760 38.460 0.145 0.000 1.298 304 Y HN 0.816 nan 8.280 nan 0.000 0.459 305 H N 0.820 119.977 119.070 0.144 0.000 2.731 305 H HA 1.008 5.567 4.556 0.005 0.000 0.368 305 H C -1.530 173.780 175.328 -0.031 0.000 1.168 305 H CA -1.108 54.908 56.048 -0.054 0.000 1.181 305 H CB 2.226 31.976 29.762 -0.021 0.000 1.743 305 H HN 1.091 nan 8.280 nan 0.000 0.547 306 A N 1.398 124.176 122.820 -0.071 0.000 2.594 306 A HA 0.231 4.554 4.320 0.005 0.000 0.291 306 A C -0.823 176.699 177.584 -0.103 0.000 1.105 306 A CA -0.996 50.975 52.037 -0.110 0.000 0.694 306 A CB 1.976 20.683 19.000 -0.489 0.000 1.291 306 A HN 0.825 nan 8.150 nan 0.000 0.410 307 Q N 0.990 120.785 119.800 -0.009 0.000 2.823 307 Q HA 0.131 4.474 4.340 0.005 0.000 0.370 307 Q C 0.648 176.694 176.000 0.077 0.000 1.110 307 Q CA 0.405 56.230 55.803 0.036 0.000 0.990 307 Q CB -0.156 28.624 28.738 0.069 0.000 1.383 307 Q HN 0.877 nan 8.270 nan 0.000 0.430 308 T N -4.454 110.126 114.554 0.044 0.000 3.067 308 T HA 0.003 4.356 4.350 0.005 0.000 0.261 308 T C 1.631 176.390 174.700 0.099 0.000 1.110 308 T CA 0.297 62.463 62.100 0.111 0.000 1.113 308 T CB 0.141 69.083 68.868 0.122 0.000 0.917 308 T HN 0.133 nan 8.240 nan 0.000 0.499 309 V N 2.353 122.300 119.914 0.055 0.000 2.436 309 V HA -0.060 4.063 4.120 0.005 0.000 0.240 309 V C 3.091 179.155 176.094 -0.050 0.000 1.040 309 V CA 1.534 63.842 62.300 0.012 0.000 1.052 309 V CB -0.544 31.290 31.823 0.018 0.000 0.707 309 V HN 0.672 nan 8.190 nan 0.000 0.469 310 S N 1.049 116.761 115.700 0.020 0.000 2.383 310 S HA -0.239 4.235 4.470 0.005 0.000 0.229 310 S C 2.162 176.715 174.600 -0.078 0.000 1.030 310 S CA 1.848 60.014 58.200 -0.057 0.000 1.002 310 S CB -0.770 62.673 63.200 0.404 0.000 0.829 310 S HN 0.644 nan 8.310 nan 0.000 0.467 311 S N 2.380 118.118 115.700 0.063 0.000 2.402 311 S HA 0.146 4.619 4.470 0.005 0.000 0.229 311 S C 2.035 176.661 174.600 0.043 0.000 1.021 311 S CA 0.816 59.077 58.200 0.101 0.000 0.974 311 S CB -0.743 62.547 63.200 0.149 0.000 0.800 311 S HN 0.760 nan 8.310 nan 0.000 0.484 312 A N 1.415 124.235 122.820 -0.000 0.000 1.968 312 A HA 0.259 4.582 4.320 0.005 0.000 0.217 312 A C 2.264 179.787 177.584 -0.101 0.000 1.169 312 A CA 1.089 53.118 52.037 -0.014 0.000 0.638 312 A CB -0.624 18.383 19.000 0.011 0.000 0.812 312 A HN 0.576 nan 8.150 nan 0.000 0.446 313 L N -2.285 118.758 121.223 -0.300 0.000 2.131 313 L HA -0.023 4.320 4.340 0.005 0.000 0.206 313 L C 1.654 178.342 176.870 -0.304 0.000 1.087 313 L CA 1.017 55.563 54.840 -0.490 0.000 0.767 313 L CB -0.227 41.191 42.059 -1.069 0.000 0.917 313 L HN 0.440 nan 8.230 nan 0.000 0.441 314 F N -1.434 118.542 119.950 0.043 0.000 2.746 314 F HA 0.402 4.933 4.527 0.006 0.000 0.313 314 F C 1.671 177.504 175.800 0.056 0.000 1.095 314 F CA -0.004 58.022 58.000 0.044 0.000 1.224 314 F CB -0.340 38.693 39.000 0.056 0.000 1.060 314 F HN 0.040 nan 8.300 nan 0.000 0.584 315 G N 0.723 109.637 108.800 0.190 0.000 2.148 315 G HA2 0.072 4.036 3.960 0.005 0.000 0.254 315 G HA3 0.072 4.036 3.960 0.005 0.000 0.254 315 G C 0.120 175.116 174.900 0.160 0.000 0.981 315 G CA 0.152 45.341 45.100 0.149 0.000 0.670 315 G HN 0.906 nan 8.290 nan 0.000 0.528 316 A N -1.952 120.997 122.820 0.214 0.000 2.612 316 A HA 0.854 5.178 4.320 0.005 0.000 0.293 316 A C 0.990 178.724 177.584 0.250 0.000 1.075 316 A CA 0.474 52.625 52.037 0.190 0.000 0.680 316 A CB 0.444 19.534 19.000 0.150 0.000 1.279 316 A HN 1.530 nan 8.150 nan 0.000 0.411 317 G N -0.198 108.718 108.800 0.192 0.000 2.408 317 G HA2 0.164 4.127 3.960 0.005 0.000 0.215 317 G HA3 0.164 4.127 3.960 0.005 0.000 0.215 317 G C 0.592 175.636 174.900 0.240 0.000 1.156 317 G CA 0.680 45.902 45.100 0.202 0.000 0.793 317 G HN 1.118 nan 8.290 nan 0.000 0.535 318 K N -1.048 119.432 120.400 0.132 0.000 3.130 318 K HA -0.215 4.108 4.320 0.005 0.000 0.282 318 K C 1.216 177.657 176.600 -0.266 0.000 1.145 318 K CA 0.400 56.696 56.287 0.016 0.000 0.831 318 K CB -1.811 30.794 32.500 0.174 0.000 1.226 318 K HN 1.189 nan 8.250 nan 0.000 0.478 319 G N -0.804 107.879 108.800 -0.195 0.000 2.148 319 G HA2 -0.338 3.625 3.960 0.005 0.000 0.254 319 G HA3 -0.338 3.625 3.960 0.005 0.000 0.254 319 G C -0.337 174.343 174.900 -0.366 0.000 0.981 319 G CA 0.508 45.436 45.100 -0.287 0.000 0.670 319 G HN 0.319 nan 8.290 nan 0.000 0.528 320 Y N 0.207 120.504 120.300 -0.004 0.000 2.328 320 Y HA 0.732 5.285 4.550 0.005 0.000 0.337 320 Y C 0.964 176.814 175.900 -0.085 0.000 1.008 320 Y CA -0.790 57.283 58.100 -0.044 0.000 1.129 320 Y CB 1.113 39.580 38.460 0.013 0.000 1.185 320 Y HN 0.178 nan 8.280 nan 0.000 0.476 321 R N 1.037 121.528 120.500 -0.015 0.000 2.732 321 R HA 0.800 5.144 4.340 0.005 0.000 0.278 321 R C -0.840 175.417 176.300 -0.071 0.000 0.976 321 R CA -0.729 55.285 56.100 -0.144 0.000 0.963 321 R CB 1.884 31.915 30.300 -0.449 0.000 1.150 321 R HN 0.547 nan 8.270 nan 0.000 0.478 322 S N 1.963 117.626 115.700 -0.061 0.000 2.549 322 S HA 0.554 5.027 4.470 0.005 0.000 0.280 322 S C -2.694 171.890 174.600 -0.027 0.000 1.109 322 S CA -1.365 56.810 58.200 -0.042 0.000 0.905 322 S CB 2.252 65.439 63.200 -0.020 0.000 1.081 322 S HN 0.415 nan 8.310 nan 0.000 0.477 323 P HA 0.366 nan 4.420 nan 0.000 0.282 323 P C -1.203 176.008 177.300 -0.149 0.000 1.249 323 P CA -0.206 62.806 63.100 -0.147 0.000 0.806 323 P CB 0.633 32.180 31.700 -0.256 0.000 0.984 324 H N 0.903 119.615 119.070 -0.597 0.000 2.895 324 H HA 0.564 5.124 4.556 0.006 0.000 0.373 324 H C -0.466 174.541 175.328 -0.535 0.000 1.174 324 H CA -0.866 54.768 56.048 -0.690 0.000 1.144 324 H CB 2.182 31.205 29.762 -1.232 0.000 1.793 324 H HN 0.273 nan 8.280 nan 0.000 0.551 325 I N 1.882 122.413 120.570 -0.066 0.000 2.647 325 I HA 0.228 4.402 4.170 0.005 0.000 0.295 325 I C -0.748 175.562 176.117 0.322 0.000 1.078 325 I CA -0.409 61.005 61.300 0.190 0.000 1.048 325 I CB 2.235 40.351 38.000 0.192 0.000 1.239 325 I HN 0.539 nan 8.210 nan 0.000 0.421 326 N N 2.788 121.749 118.700 0.435 0.000 2.455 326 N HA 0.400 5.143 4.740 0.005 0.000 0.278 326 N C -1.225 174.479 175.510 0.323 0.000 1.291 326 N CA -0.992 52.261 53.050 0.338 0.000 0.780 326 N CB 1.625 40.263 38.487 0.252 0.000 1.520 326 N HN 0.363 nan 8.380 nan 0.000 0.486 327 K N 0.867 121.406 120.400 0.231 0.000 2.355 327 K HA 0.358 4.681 4.320 0.005 0.000 0.270 327 K C -1.250 175.292 176.600 -0.096 0.000 1.003 327 K CA -0.010 56.294 56.287 0.028 0.000 0.957 327 K CB 0.321 32.806 32.500 -0.025 0.000 0.939 327 K HN 0.502 nan 8.250 nan 0.000 0.482 328 L N 4.316 125.402 121.223 -0.229 0.000 2.362 328 L HA 0.529 4.872 4.340 0.005 0.000 0.275 328 L C -1.508 175.109 176.870 -0.422 0.000 0.998 328 L CA -0.866 53.752 54.840 -0.371 0.000 0.820 328 L CB 1.817 43.569 42.059 -0.512 0.000 1.270 328 L HN 0.427 nan 8.230 nan 0.000 0.415 329 V N 3.738 123.366 119.914 -0.477 0.000 2.357 329 V HA 0.362 4.486 4.120 0.005 0.000 0.284 329 V C -0.660 175.067 176.094 -0.613 0.000 1.018 329 V CA -0.601 61.452 62.300 -0.411 0.000 0.841 329 V CB 1.184 32.869 31.823 -0.229 0.000 0.991 329 V HN 0.700 nan 8.190 nan 0.000 0.437 330 H N 3.177 121.891 119.070 -0.593 0.000 2.548 330 H HA 0.398 4.956 4.556 0.004 0.000 0.331 330 H C 0.380 175.509 175.328 -0.331 0.000 1.093 330 H CA -0.178 55.471 56.048 -0.664 0.000 1.367 330 H CB 0.580 29.533 29.762 -1.347 0.000 1.455 330 H HN 0.558 nan 8.280 nan 0.000 0.519 331 N N 0.712 119.350 118.700 -0.103 0.000 2.405 331 N HA 0.145 4.888 4.740 0.005 0.000 0.269 331 N C 1.082 176.621 175.510 0.048 0.000 1.249 331 N CA 0.093 53.129 53.050 -0.024 0.000 0.974 331 N CB 0.889 39.364 38.487 -0.020 0.000 1.204 331 N HN 0.709 nan 8.380 nan 0.000 0.565 332 A N 0.239 123.091 122.820 0.052 0.000 1.972 332 A HA -0.186 4.137 4.320 0.005 0.000 0.219 332 A C 1.225 178.859 177.584 0.083 0.000 1.169 332 A CA 1.851 53.932 52.037 0.073 0.000 0.635 332 A CB -0.457 18.572 19.000 0.048 0.000 0.810 332 A HN 0.773 nan 8.150 nan 0.000 0.446 333 D N -2.253 118.189 120.400 0.070 0.000 2.349 333 D HA 0.258 4.901 4.640 0.005 0.000 0.224 333 D C 1.170 177.538 176.300 0.112 0.000 1.029 333 D CA 0.987 55.032 54.000 0.074 0.000 0.879 333 D CB -0.515 40.315 40.800 0.051 0.000 0.906 333 D HN 0.785 nan 8.370 nan 0.000 0.528 334 G N 0.119 109.013 108.800 0.157 0.000 2.175 334 G HA2 -0.283 3.681 3.960 0.005 0.000 0.244 334 G HA3 -0.283 3.681 3.960 0.005 0.000 0.244 334 G C 0.445 175.515 174.900 0.283 0.000 0.982 334 G CA 0.407 45.665 45.100 0.263 0.000 0.641 334 G HN 0.809 nan 8.290 nan 0.000 0.527 335 S N -0.341 115.460 115.700 0.170 0.000 2.624 335 S HA 0.740 5.214 4.470 0.005 0.000 0.263 335 S C 0.213 174.792 174.600 -0.034 0.000 1.287 335 S CA -0.373 57.936 58.200 0.183 0.000 0.990 335 S CB 1.665 64.941 63.200 0.126 0.000 0.950 335 S HN 0.653 nan 8.310 nan 0.000 0.561 336 I N 1.247 121.733 120.570 -0.140 0.000 2.465 336 I HA 0.271 4.444 4.170 0.005 0.000 0.291 336 I C 0.169 176.123 176.117 -0.270 0.000 1.014 336 I CA -0.656 60.356 61.300 -0.479 0.000 1.093 336 I CB 1.855 39.259 38.000 -0.993 0.000 1.267 336 I HN 0.678 nan 8.210 nan 0.000 0.431 337 Q N 4.631 124.266 119.800 -0.275 0.000 2.394 337 Q HA 0.144 4.488 4.340 0.005 0.000 0.248 337 Q C -0.373 175.557 176.000 -0.115 0.000 0.992 337 Q CA -0.524 55.185 55.803 -0.158 0.000 0.888 337 Q CB 0.822 29.474 28.738 -0.143 0.000 1.257 337 Q HN 0.388 nan 8.270 nan 0.000 0.462 338 E N 1.325 121.501 120.200 -0.040 0.000 2.558 338 E HA -0.041 4.313 4.350 0.005 0.000 0.255 338 E C -0.648 175.956 176.600 0.008 0.000 0.968 338 E CA 0.202 56.616 56.400 0.023 0.000 0.939 338 E CB 0.504 30.228 29.700 0.041 0.000 0.921 338 E HN 0.272 nan 8.360 nan 0.000 0.477 339 V N 2.838 122.769 119.914 0.030 0.000 2.479 339 V HA 0.064 4.187 4.120 0.005 0.000 0.281 339 V C 0.709 176.762 176.094 -0.068 0.000 1.031 339 V CA -0.044 62.230 62.300 -0.045 0.000 1.038 339 V CB 0.977 32.762 31.823 -0.064 0.000 0.981 339 V HN 0.686 nan 8.190 nan 0.000 0.478 340 A N 5.560 128.342 122.820 -0.064 0.000 3.004 340 A HA 0.645 4.968 4.320 0.005 0.000 0.286 340 A C 0.829 178.297 177.584 -0.193 0.000 1.632 340 A CA -0.008 52.000 52.037 -0.049 0.000 1.339 340 A CB -0.479 18.533 19.000 0.020 0.000 1.136 340 A HN 1.146 nan 8.150 nan 0.000 0.577 341 A N 2.998 125.427 122.820 -0.652 0.000 2.477 341 A HA 0.533 4.856 4.320 0.005 0.000 0.246 341 A C 0.402 177.768 177.584 -0.364 0.000 1.078 341 A CA 0.129 51.753 52.037 -0.688 0.000 0.770 341 A CB -0.061 18.052 19.000 -1.477 0.000 1.011 341 A HN 1.142 nan 8.150 nan 0.000 0.494 342 N N 0.244 119.059 118.700 0.191 0.000 3.308 342 N HA 0.243 4.986 4.740 0.005 0.000 0.276 342 N C -0.412 175.318 175.510 0.367 0.000 1.533 342 N CA -0.594 52.628 53.050 0.288 0.000 0.878 342 N CB 0.062 38.668 38.487 0.197 0.000 1.566 342 N HN 0.223 nan 8.380 nan 0.000 0.546 343 Y N -0.436 120.128 120.300 0.441 0.000 2.365 343 Y HA 0.342 4.895 4.550 0.004 0.000 0.293 343 Y C 2.451 178.452 175.900 0.169 0.000 1.119 343 Y CA 1.498 59.743 58.100 0.242 0.000 1.203 343 Y CB -0.511 38.092 38.460 0.238 0.000 1.026 343 Y HN 0.752 nan 8.280 nan 0.000 0.549 344 A N 0.424 123.449 122.820 0.340 0.000 1.892 344 A HA 0.114 4.438 4.320 0.005 0.000 0.218 344 A C 2.056 179.773 177.584 0.221 0.000 1.188 344 A CA 1.815 54.005 52.037 0.255 0.000 0.631 344 A CB -1.397 17.730 19.000 0.210 0.000 0.822 344 A HN 0.590 nan 8.150 nan 0.000 0.447 345 G N -2.421 106.501 108.800 0.204 0.000 2.539 345 G HA2 -0.158 3.805 3.960 0.005 0.000 0.256 345 G HA3 -0.158 3.805 3.960 0.005 0.000 0.256 345 G C -0.056 174.959 174.900 0.191 0.000 1.233 345 G CA -0.041 45.170 45.100 0.184 0.000 0.936 345 G HN 1.140 nan 8.290 nan 0.000 0.571 346 V N 1.446 121.473 119.914 0.189 0.000 2.407 346 V HA 0.515 4.638 4.120 0.005 0.000 0.278 346 V C 1.032 177.228 176.094 0.171 0.000 1.037 346 V CA 0.195 62.614 62.300 0.200 0.000 0.900 346 V CB 1.241 33.181 31.823 0.196 0.000 0.983 346 V HN 0.921 nan 8.190 nan 0.000 0.459 347 T N 4.755 119.408 114.554 0.165 0.000 2.916 347 T HA 0.058 4.411 4.350 0.005 0.000 0.303 347 T C 0.250 175.021 174.700 0.118 0.000 1.025 347 T CA 0.172 62.357 62.100 0.143 0.000 1.142 347 T CB 0.319 69.261 68.868 0.123 0.000 0.947 347 T HN 0.779 nan 8.240 nan 0.000 0.544 348 Q N 2.294 122.155 119.800 0.102 0.000 2.269 348 Q HA 0.014 4.357 4.340 0.005 0.000 0.300 348 Q C 1.226 177.256 176.000 0.050 0.000 1.070 348 Q CA 0.055 55.890 55.803 0.054 0.000 0.957 348 Q CB 0.194 28.959 28.738 0.045 0.000 1.131 348 Q HN 0.801 nan 8.270 nan 0.000 0.377 349 I N -0.053 120.540 120.570 0.039 0.000 3.427 349 I HA 0.174 4.347 4.170 0.005 0.000 0.288 349 I C 0.066 176.190 176.117 0.010 0.000 1.249 349 I CA -0.051 61.276 61.300 0.044 0.000 1.421 349 I CB 0.366 38.411 38.000 0.077 0.000 1.086 349 I HN 0.423 nan 8.210 nan 0.000 0.448 350 S N 0.153 115.849 115.700 -0.007 0.000 2.596 350 S HA 0.457 4.930 4.470 0.005 0.000 0.270 350 S C -0.875 173.707 174.600 -0.031 0.000 1.155 350 S CA -1.011 57.177 58.200 -0.020 0.000 0.827 350 S CB 1.386 64.569 63.200 -0.029 0.000 1.130 350 S HN 0.154 nan 8.310 nan 0.000 0.467 351 N N 0.337 119.020 118.700 -0.029 0.000 2.444 351 N HA 0.405 5.148 4.740 0.005 0.000 0.255 351 N C -0.744 174.735 175.510 -0.053 0.000 1.255 351 N CA -0.422 52.605 53.050 -0.039 0.000 0.933 351 N CB 0.404 38.868 38.487 -0.038 0.000 1.143 351 N HN 0.675 nan 8.380 nan 0.000 0.453 352 L N 1.510 122.696 121.223 -0.062 0.000 2.307 352 L HA 0.322 4.665 4.340 0.005 0.000 0.282 352 L C -0.061 176.761 176.870 -0.080 0.000 1.051 352 L CA -0.504 54.299 54.840 -0.061 0.000 0.804 352 L CB 0.688 42.729 42.059 -0.029 0.000 1.197 352 L HN 0.401 nan 8.230 nan 0.000 0.431 353 N N 6.137 124.803 118.700 -0.056 0.000 2.437 353 N HA 0.318 5.062 4.740 0.005 0.000 0.243 353 N C -2.048 173.430 175.510 -0.052 0.000 1.041 353 N CA -2.020 51.004 53.050 -0.044 0.000 0.940 353 N CB 1.211 39.714 38.487 0.027 0.000 1.133 353 N HN 0.441 nan 8.380 nan 0.000 0.506 354 P HA 0.029 nan 4.420 nan 0.000 0.249 354 P C -0.006 177.374 177.300 0.133 0.000 1.229 354 P CA 0.522 63.638 63.100 0.027 0.000 0.788 354 P CB 0.051 31.492 31.700 -0.432 0.000 1.072 355 Y N -0.803 119.663 120.300 0.277 0.000 2.449 355 Y HA 0.189 4.740 4.550 0.002 0.000 0.254 355 Y C 1.202 177.195 175.900 0.154 0.000 1.140 355 Y CA -0.541 57.718 58.100 0.265 0.000 1.272 355 Y CB -0.450 38.128 38.460 0.196 0.000 1.114 355 Y HN -0.062 nan 8.280 nan 0.000 0.525 356 N N 1.062 119.870 118.700 0.180 0.000 2.463 356 N HA 0.095 4.838 4.740 0.005 0.000 0.270 356 N C 0.094 175.583 175.510 -0.034 0.000 1.205 356 N CA -0.612 52.467 53.050 0.048 0.000 0.974 356 N CB 0.531 39.005 38.487 -0.022 0.000 1.197 356 N HN 0.099 nan 8.380 nan 0.000 0.504 357 R N 0.772 121.203 120.500 -0.113 0.000 2.473 357 R HA 0.086 4.429 4.340 0.005 0.000 0.315 357 R C -1.092 174.995 176.300 -0.355 0.000 0.972 357 R CA 0.093 56.051 56.100 -0.236 0.000 1.047 357 R CB -0.160 29.921 30.300 -0.365 0.000 0.932 357 R HN 0.221 nan 8.270 nan 0.000 0.411 358 V N 5.166 124.714 119.914 -0.610 0.000 2.417 358 V HA 0.164 4.287 4.120 0.005 0.000 0.291 358 V C -0.136 175.494 176.094 -0.774 0.000 1.024 358 V CA -0.930 60.876 62.300 -0.824 0.000 0.861 358 V CB 1.558 32.552 31.823 -1.382 0.000 0.985 358 V HN 0.768 nan 8.190 nan 0.000 0.436 359 E N 2.642 122.578 120.200 -0.440 0.000 2.452 359 E HA 0.083 4.437 4.350 0.005 0.000 0.261 359 E C 1.250 177.673 176.600 -0.294 0.000 0.987 359 E CA 0.489 56.717 56.400 -0.287 0.000 0.926 359 E CB 1.080 30.662 29.700 -0.196 0.000 0.934 359 E HN 0.775 nan 8.360 nan 0.000 0.452 360 A N 3.938 126.585 122.820 -0.288 0.000 2.024 360 A HA -0.196 4.127 4.320 0.005 0.000 0.220 360 A C 1.501 179.131 177.584 0.077 0.000 1.164 360 A CA 1.554 53.405 52.037 -0.310 0.000 0.643 360 A CB -0.300 18.145 19.000 -0.926 0.000 0.806 360 A HN 0.612 nan 8.150 nan 0.000 0.451 361 E N 0.151 120.387 120.200 0.060 0.000 2.463 361 E HA -0.001 4.352 4.350 0.005 0.000 0.191 361 E C -0.639 175.902 176.600 -0.098 0.000 1.083 361 E CA 0.353 56.842 56.400 0.149 0.000 0.872 361 E CB -0.634 29.095 29.700 0.048 0.000 0.966 361 E HN 0.269 nan 8.360 nan 0.000 0.491 362 T N 2.570 117.095 114.554 -0.048 0.000 2.832 362 T HA 0.452 4.805 4.350 0.005 0.000 0.313 362 T C -0.737 174.003 174.700 0.066 0.000 1.035 362 T CA -0.546 61.464 62.100 -0.150 0.000 0.950 362 T CB -0.459 68.309 68.868 -0.166 0.000 0.984 362 T HN 0.241 nan 8.240 nan 0.000 0.486 363 F N -0.194 119.737 119.950 -0.032 0.000 2.668 363 F HA 0.796 5.326 4.527 0.004 0.000 0.309 363 F C 0.373 176.082 175.800 -0.153 0.000 1.117 363 F CA -1.584 56.408 58.000 -0.013 0.000 0.951 363 F CB 0.717 39.751 39.000 0.057 0.000 1.323 363 F HN 0.314 nan 8.300 nan 0.000 0.451 364 A N 0.112 122.870 122.820 -0.103 0.000 1.973 364 A HA 0.379 4.702 4.320 0.005 0.000 0.210 364 A C -0.207 176.945 177.584 -0.719 0.000 1.200 364 A CA 0.409 52.041 52.037 -0.676 0.000 0.707 364 A CB 0.036 18.154 19.000 -1.471 0.000 0.862 364 A HN 0.661 nan 8.150 nan 0.000 0.461 365 W N -0.525 120.980 121.300 0.342 0.000 3.031 365 W HA 0.517 5.177 4.660 0.000 0.000 0.337 365 W C -1.046 175.549 176.519 0.127 0.000 1.187 365 W CA -0.643 56.884 57.345 0.303 0.000 1.166 365 W CB 0.952 30.640 29.460 0.380 0.000 1.437 365 W HN 0.494 nan 8.180 nan 0.000 0.551 366 N N -1.061 117.628 118.700 -0.018 0.000 2.484 366 N HA 0.613 5.356 4.740 0.005 0.000 0.269 366 N C -0.909 173.957 175.510 -1.073 0.000 1.237 366 N CA -0.799 51.796 53.050 -0.758 0.000 0.838 366 N CB 1.876 39.941 38.487 -0.705 0.000 1.593 366 N HN 0.456 nan 8.380 nan 0.000 0.485 367 G N 1.229 108.991 108.800 -1.730 0.000 4.373 367 G HA2 0.388 4.351 3.960 0.005 0.000 0.337 367 G HA3 0.388 4.351 3.960 0.005 0.000 0.337 367 G C -0.643 173.895 174.900 -0.603 0.000 1.442 367 G CA -0.761 43.650 45.100 -1.148 0.000 1.150 367 G HN 0.747 nan 8.290 nan 0.000 0.517 368 R N -0.190 120.093 120.500 -0.362 0.000 2.855 368 R HA -0.208 4.135 4.340 0.005 0.000 0.288 368 R C -0.256 175.967 176.300 -0.127 0.000 0.942 368 R CA 0.816 56.813 56.100 -0.172 0.000 0.705 368 R CB -2.412 27.834 30.300 -0.089 0.000 1.791 368 R HN 0.648 nan 8.270 nan 0.000 0.478 369 I N -1.984 118.509 120.570 -0.128 0.000 3.445 369 I HA 0.779 4.952 4.170 0.005 0.000 0.303 369 I C -0.115 176.024 176.117 0.037 0.000 1.129 369 I CA -1.409 59.852 61.300 -0.067 0.000 0.989 369 I CB 1.102 39.039 38.000 -0.105 0.000 1.314 369 I HN 0.150 nan 8.210 nan 0.000 0.488 370 L N 0.156 121.429 121.223 0.083 0.000 2.309 370 L HA 0.808 5.151 4.340 0.005 0.000 0.261 370 L C -0.515 176.492 176.870 0.228 0.000 1.021 370 L CA -0.684 54.275 54.840 0.198 0.000 0.823 370 L CB 2.416 44.559 42.059 0.140 0.000 1.366 370 L HN 0.918 nan 8.230 nan 0.000 0.423 371 T N -1.848 112.899 114.554 0.322 0.000 2.912 371 T HA 0.760 5.113 4.350 0.005 0.000 0.288 371 T C -0.786 173.969 174.700 0.092 0.000 1.030 371 T CA -0.711 61.528 62.100 0.232 0.000 1.020 371 T CB 2.311 71.351 68.868 0.285 0.000 1.056 371 T HN 0.793 nan 8.240 nan 0.000 0.480 372 E N 0.493 120.690 120.200 -0.005 0.000 2.445 372 E HA 0.407 4.760 4.350 0.005 0.000 0.279 372 E C -1.211 175.233 176.600 -0.259 0.000 1.018 372 E CA -1.317 55.019 56.400 -0.108 0.000 0.816 372 E CB 1.462 31.135 29.700 -0.045 0.000 1.356 372 E HN 0.662 nan 8.360 nan 0.000 0.462 373 K N 0.872 121.155 120.400 -0.195 0.000 2.448 373 K HA 0.128 4.451 4.320 0.005 0.000 0.278 373 K C -0.577 175.837 176.600 -0.310 0.000 1.009 373 K CA 0.048 56.221 56.287 -0.191 0.000 0.995 373 K CB 1.005 33.450 32.500 -0.092 0.000 0.917 373 K HN 0.462 nan 8.250 nan 0.000 0.481 374 S N 1.502 117.031 115.700 -0.285 0.000 2.608 374 S HA 0.150 4.623 4.470 0.005 0.000 0.291 374 S C 0.846 175.438 174.600 -0.013 0.000 1.146 374 S CA -0.509 57.565 58.200 -0.209 0.000 1.043 374 S CB 1.241 64.337 63.200 -0.173 0.000 1.037 374 S HN 0.749 nan 8.310 nan 0.000 0.520 375 T N 1.255 115.936 114.554 0.211 0.000 3.129 375 T HA 0.354 4.707 4.350 0.005 0.000 0.251 375 T C 0.657 175.347 174.700 -0.017 0.000 1.117 375 T CA 0.195 62.414 62.100 0.198 0.000 1.034 375 T CB -0.320 68.783 68.868 0.392 0.000 0.968 375 T HN 0.738 nan 8.240 nan 0.000 0.526 376 A N 3.254 125.753 122.820 -0.534 0.000 2.520 376 A HA 0.500 4.823 4.320 0.005 0.000 0.245 376 A C -2.065 175.281 177.584 -0.397 0.000 1.072 376 A CA -1.234 50.170 52.037 -1.054 0.000 0.761 376 A CB -0.299 17.803 19.000 -1.496 0.000 1.004 376 A HN 0.306 nan 8.150 nan 0.000 0.499 377 P HA 0.397 nan 4.420 nan 0.000 0.269 377 P C 0.952 178.188 177.300 -0.108 0.000 1.209 377 P CA 1.499 64.541 63.100 -0.097 0.000 0.776 377 P CB 0.498 32.185 31.700 -0.021 0.000 0.876 378 G N 0.770 109.519 108.800 -0.086 0.000 2.593 378 G HA2 0.328 4.291 3.960 0.005 0.000 0.237 378 G HA3 0.328 4.291 3.960 0.005 0.000 0.237 378 G C 0.068 174.898 174.900 -0.117 0.000 1.312 378 G CA 0.173 45.218 45.100 -0.091 0.000 0.896 378 G HN 1.243 nan 8.290 nan 0.000 0.574 379 G N -1.448 107.269 108.800 -0.137 0.000 2.746 379 G HA2 0.396 4.359 3.960 0.005 0.000 0.685 379 G HA3 0.396 4.359 3.960 0.005 0.000 0.685 379 G C -1.393 173.437 174.900 -0.117 0.000 1.350 379 G CA 0.663 45.674 45.100 -0.148 0.000 0.837 379 G HN 1.584 nan 8.290 nan 0.000 0.564 380 P HA 0.493 nan 4.420 nan 0.000 0.277 380 P C 0.516 177.780 177.300 -0.059 0.000 1.276 380 P CA -0.456 62.600 63.100 -0.073 0.000 0.788 380 P CB 0.393 32.067 31.700 -0.044 0.000 1.114 381 V N 1.413 121.291 119.914 -0.059 0.000 2.617 381 V HA -0.092 4.031 4.120 0.005 0.000 0.304 381 V C 1.292 177.372 176.094 -0.023 0.000 1.040 381 V CA 0.934 63.197 62.300 -0.063 0.000 1.149 381 V CB -1.218 30.541 31.823 -0.107 0.000 0.914 381 V HN 0.812 nan 8.190 nan 0.000 0.487 382 N N 2.352 121.039 118.700 -0.022 0.000 2.714 382 N HA -0.217 4.526 4.740 0.005 0.000 0.250 382 N C 0.228 175.732 175.510 -0.010 0.000 1.117 382 N CA 1.011 54.060 53.050 -0.001 0.000 0.719 382 N CB -1.436 37.075 38.487 0.039 0.000 1.081 382 N HN 0.924 nan 8.380 nan 0.000 0.557 383 N N 0.967 119.644 118.700 -0.038 0.000 2.131 383 N HA -0.121 4.622 4.740 0.005 0.000 0.276 383 N C -0.150 175.303 175.510 -0.096 0.000 1.295 383 N CA 0.935 53.945 53.050 -0.066 0.000 0.818 383 N CB 0.436 38.863 38.487 -0.100 0.000 1.049 383 N HN 0.216 nan 8.380 nan 0.000 0.484 384 Q N 1.840 121.584 119.800 -0.093 0.000 2.286 384 Q HA 0.387 4.730 4.340 0.005 0.000 0.250 384 Q C -0.279 175.676 176.000 -0.075 0.000 1.021 384 Q CA -0.624 55.102 55.803 -0.128 0.000 0.930 384 Q CB 1.634 30.328 28.738 -0.073 0.000 1.266 384 Q HN 0.883 nan 8.270 nan 0.000 0.491 385 H N -3.137 115.959 119.070 0.044 0.000 2.946 385 H HA 0.593 5.152 4.556 0.005 0.000 0.365 385 H C -0.936 174.460 175.328 0.112 0.000 1.197 385 H CA -1.067 55.035 56.048 0.090 0.000 1.131 385 H CB 1.028 30.923 29.762 0.222 0.000 1.849 385 H HN 0.224 nan 8.280 nan 0.000 0.555 386 V N 1.647 121.756 119.914 0.325 0.000 2.530 386 V HA 0.255 4.378 4.120 0.005 0.000 0.282 386 V C 0.568 176.768 176.094 0.177 0.000 1.048 386 V CA 0.316 62.745 62.300 0.216 0.000 0.997 386 V CB 0.965 32.861 31.823 0.121 0.000 0.987 386 V HN 0.934 nan 8.190 nan 0.000 0.477 387 T N 2.128 116.756 114.554 0.123 0.000 2.681 387 T HA 0.431 4.784 4.350 0.005 0.000 0.296 387 T C 0.199 174.881 174.700 -0.030 0.000 1.157 387 T CA 0.327 62.444 62.100 0.028 0.000 1.025 387 T CB 1.677 70.650 68.868 0.175 0.000 1.441 387 T HN 1.128 nan 8.240 nan 0.000 0.504 388 S N 0.443 116.108 115.700 -0.058 0.000 3.631 388 S HA -0.144 4.329 4.470 0.005 0.000 0.366 388 S C -0.036 174.493 174.600 -0.119 0.000 0.993 388 S CA 0.464 58.623 58.200 -0.068 0.000 1.167 388 S CB -1.951 61.242 63.200 -0.013 0.000 0.909 388 S HN 0.492 nan 8.310 nan 0.000 0.478 389 I N 2.008 122.438 120.570 -0.234 0.000 2.312 389 I HA 0.338 4.511 4.170 0.005 0.000 0.291 389 I C 0.457 176.412 176.117 -0.269 0.000 1.031 389 I CA -0.351 60.758 61.300 -0.320 0.000 1.293 389 I CB 1.282 38.819 38.000 -0.772 0.000 1.403 389 I HN 0.362 nan 8.210 nan 0.000 0.484 390 Q N 4.092 123.820 119.800 -0.120 0.000 2.359 390 Q HA 0.322 4.665 4.340 0.005 0.000 0.275 390 Q C -0.337 175.663 176.000 0.001 0.000 1.082 390 Q CA -0.968 54.791 55.803 -0.074 0.000 0.849 390 Q CB 1.143 29.857 28.738 -0.040 0.000 1.377 390 Q HN 0.460 nan 8.270 nan 0.000 0.452 391 N N 0.232 118.941 118.700 0.015 0.000 2.294 391 N HA 0.145 4.888 4.740 0.005 0.000 0.263 391 N C 0.692 176.252 175.510 0.083 0.000 1.281 391 N CA 2.053 55.140 53.050 0.063 0.000 0.846 391 N CB 0.124 38.637 38.487 0.044 0.000 1.061 391 N HN 0.749 nan 8.380 nan 0.000 0.478 392 G N 2.334 111.208 108.800 0.123 0.000 2.232 392 G HA2 -0.245 3.719 3.960 0.005 0.000 0.226 392 G HA3 -0.245 3.719 3.960 0.005 0.000 0.226 392 G C -0.095 174.933 174.900 0.213 0.000 0.996 392 G CA 0.117 45.300 45.100 0.139 0.000 0.626 392 G HN 0.658 nan 8.290 nan 0.000 0.509 393 D N 0.687 121.199 120.400 0.186 0.000 2.361 393 D HA 0.530 5.174 4.640 0.005 0.000 0.239 393 D C 0.887 177.294 176.300 0.178 0.000 1.200 393 D CA 1.053 55.141 54.000 0.148 0.000 0.915 393 D CB 0.331 41.236 40.800 0.175 0.000 1.170 393 D HN 0.649 nan 8.370 nan 0.000 0.444 394 W N 0.096 121.375 121.300 -0.035 0.000 3.066 394 W HA 0.553 5.216 4.660 0.005 0.000 0.330 394 W C -1.394 175.063 176.519 -0.103 0.000 1.253 394 W CA -0.984 56.167 57.345 -0.323 0.000 1.187 394 W CB 0.075 29.466 29.460 -0.116 0.000 1.434 394 W HN 0.286 nan 8.180 nan 0.000 0.572 395 I N 0.136 120.796 120.570 0.150 0.000 3.002 395 I HA 0.987 5.161 4.170 0.005 0.000 0.310 395 I C -0.901 175.422 176.117 0.343 0.000 1.087 395 I CA -1.197 60.199 61.300 0.159 0.000 1.017 395 I CB 1.988 40.004 38.000 0.026 0.000 1.226 395 I HN 0.635 nan 8.210 nan 0.000 0.443 396 A N 3.119 126.092 122.820 0.254 0.000 2.515 396 A HA 0.763 5.087 4.320 0.005 0.000 0.298 396 A C -0.791 176.877 177.584 0.141 0.000 1.059 396 A CA -0.584 51.405 52.037 -0.080 0.000 0.698 396 A CB 1.772 20.326 19.000 -0.744 0.000 1.289 396 A HN 1.099 nan 8.150 nan 0.000 0.404 397 V N -0.126 119.843 119.914 0.092 0.000 2.630 397 V HA 0.922 5.046 4.120 0.005 0.000 0.305 397 V C 0.538 176.685 176.094 0.088 0.000 1.046 397 V CA -0.122 62.249 62.300 0.118 0.000 0.934 397 V CB 1.295 33.298 31.823 0.300 0.000 1.003 397 V HN 1.454 nan 8.190 nan 0.000 0.451 398 G N 1.557 110.347 108.800 -0.017 0.000 2.372 398 G HA2 0.429 4.392 3.960 0.005 0.000 0.283 398 G HA3 0.429 4.392 3.960 0.005 0.000 0.283 398 G C 0.005 174.950 174.900 0.075 0.000 1.177 398 G CA -0.522 44.651 45.100 0.122 0.000 0.842 398 G HN 1.110 nan 8.290 nan 0.000 0.503 399 N N -1.032 117.734 118.700 0.110 0.000 2.669 399 N HA -0.158 4.586 4.740 0.005 0.000 0.266 399 N C 0.439 175.929 175.510 -0.033 0.000 1.024 399 N CA 0.811 53.883 53.050 0.037 0.000 0.766 399 N CB -0.984 37.521 38.487 0.029 0.000 0.898 399 N HN 1.025 nan 8.380 nan 0.000 0.548 400 A N 0.313 123.090 122.820 -0.072 0.000 2.409 400 A HA 0.326 4.649 4.320 0.005 0.000 0.262 400 A C 0.335 177.702 177.584 -0.362 0.000 1.113 400 A CA -0.228 51.653 52.037 -0.259 0.000 0.790 400 A CB 0.467 19.217 19.000 -0.416 0.000 1.046 400 A HN 0.280 nan 8.150 nan 0.000 0.496 401 D N 2.221 122.414 120.400 -0.344 0.000 2.454 401 D HA 0.424 5.067 4.640 0.005 0.000 0.225 401 D C -0.107 176.054 176.300 -0.231 0.000 1.081 401 D CA -0.400 53.480 54.000 -0.200 0.000 0.864 401 D CB -0.027 40.733 40.800 -0.065 0.000 1.040 401 D HN 0.317 nan 8.370 nan 0.000 0.517 402 F N 2.416 122.379 119.950 0.022 0.000 2.661 402 F HA 0.261 4.790 4.527 0.003 0.000 0.298 402 F C 1.918 177.867 175.800 0.248 0.000 1.137 402 F CA 0.837 58.887 58.000 0.083 0.000 1.454 402 F CB -0.299 38.712 39.000 0.017 0.000 1.103 402 F HN 0.583 nan 8.300 nan 0.000 0.577 403 G N 0.151 109.128 108.800 0.294 0.000 2.829 403 G HA2 -0.049 3.914 3.960 0.005 0.000 0.628 403 G HA3 -0.049 3.914 3.960 0.005 0.000 0.628 403 G C 0.828 175.839 174.900 0.184 0.000 1.412 403 G CA -0.444 44.782 45.100 0.212 0.000 0.864 403 G HN 0.459 nan 8.290 nan 0.000 0.544 404 A N -0.434 122.458 122.820 0.121 0.000 1.898 404 A HA 0.284 4.607 4.320 0.005 0.000 0.216 404 A C 2.856 180.493 177.584 0.088 0.000 1.181 404 A CA 2.659 54.751 52.037 0.091 0.000 0.620 404 A CB -0.912 18.125 19.000 0.061 0.000 0.819 404 A HN 2.361 nan 8.150 nan 0.000 0.442 405 G N -1.175 107.677 108.800 0.087 0.000 2.421 405 G HA2 0.365 4.328 3.960 0.005 0.000 0.217 405 G HA3 0.365 4.328 3.960 0.005 0.000 0.217 405 G C 1.143 176.103 174.900 0.100 0.000 1.143 405 G CA 0.765 45.908 45.100 0.071 0.000 0.784 405 G HN 1.730 nan 8.290 nan 0.000 0.541 406 G N -0.997 107.908 108.800 0.176 0.000 2.782 406 G HA2 0.347 4.310 3.960 0.005 0.000 0.228 406 G HA3 0.347 4.310 3.960 0.005 0.000 0.228 406 G C 0.032 175.101 174.900 0.281 0.000 1.372 406 G CA -0.205 45.025 45.100 0.217 0.000 0.862 406 G HN 1.387 nan 8.290 nan 0.000 0.547 407 A N -0.437 122.533 122.820 0.249 0.000 2.310 407 A HA 0.806 5.129 4.320 0.005 0.000 0.299 407 A C 1.253 178.989 177.584 0.254 0.000 1.147 407 A CA 0.827 53.105 52.037 0.401 0.000 0.818 407 A CB 1.259 20.496 19.000 0.395 0.000 1.096 407 A HN 1.313 nan 8.150 nan 0.000 0.495 408 R N 0.837 121.511 120.500 0.290 0.000 2.087 408 R HA 0.110 4.453 4.340 0.005 0.000 0.216 408 R C 0.660 177.096 176.300 0.227 0.000 1.114 408 R CA 1.472 57.693 56.100 0.201 0.000 1.002 408 R CB 0.029 30.424 30.300 0.158 0.000 0.903 408 R HN 0.859 nan 8.270 nan 0.000 0.445 409 S N -1.697 114.192 115.700 0.314 0.000 2.720 409 S HA 0.510 4.983 4.470 0.005 0.000 0.287 409 S C -1.289 173.548 174.600 0.396 0.000 1.168 409 S CA -0.929 57.446 58.200 0.292 0.000 0.832 409 S CB 1.691 65.004 63.200 0.188 0.000 1.166 409 S HN 0.144 nan 8.310 nan 0.000 0.493 410 F N 0.971 120.954 119.950 0.055 0.000 2.562 410 F HA 0.652 5.182 4.527 0.005 0.000 0.319 410 F C -0.992 174.762 175.800 -0.076 0.000 1.154 410 F CA -0.520 57.381 58.000 -0.166 0.000 0.931 410 F CB 1.589 40.400 39.000 -0.315 0.000 1.198 410 F HN 0.732 nan 8.300 nan 0.000 0.444 411 K N 4.762 124.764 120.400 -0.662 0.000 2.203 411 K HA 0.918 5.241 4.320 0.005 0.000 0.251 411 K C -1.316 174.806 176.600 -0.796 0.000 0.944 411 K CA -1.205 54.778 56.287 -0.507 0.000 0.829 411 K CB 2.128 34.532 32.500 -0.160 0.000 1.125 411 K HN 0.639 nan 8.250 nan 0.000 0.430 412 A N 2.051 124.560 122.820 -0.519 0.000 2.459 412 A HA 0.355 4.678 4.320 0.005 0.000 0.296 412 A C -1.424 175.976 177.584 -0.306 0.000 1.039 412 A CA -0.780 51.051 52.037 -0.344 0.000 0.698 412 A CB 1.180 19.997 19.000 -0.305 0.000 1.261 412 A HN 0.687 nan 8.150 nan 0.000 0.405 413 N N 1.112 119.550 118.700 -0.438 0.000 2.414 413 N HA 0.532 5.276 4.740 0.005 0.000 0.256 413 N C -0.548 175.066 175.510 0.173 0.000 1.029 413 N CA 0.082 52.958 53.050 -0.290 0.000 0.948 413 N CB 1.156 39.200 38.487 -0.739 0.000 1.102 413 N HN 0.904 nan 8.380 nan 0.000 0.496 414 V N 0.386 120.404 119.914 0.175 0.000 2.962 414 V HA 1.007 5.130 4.120 0.005 0.000 0.313 414 V C -0.666 175.298 176.094 -0.217 0.000 1.099 414 V CA -1.291 61.042 62.300 0.055 0.000 0.971 414 V CB 1.344 33.020 31.823 -0.245 0.000 1.028 414 V HN 0.658 nan 8.190 nan 0.000 0.430 415 A N 1.731 124.179 122.820 -0.620 0.000 2.381 415 A HA 0.918 5.241 4.320 0.005 0.000 0.299 415 A C -0.497 176.813 177.584 -0.457 0.000 1.049 415 A CA -0.251 51.276 52.037 -0.850 0.000 0.715 415 A CB 1.750 19.647 19.000 -1.838 0.000 1.222 415 A HN 1.582 nan 8.150 nan 0.000 0.428 416 S N 0.869 116.389 115.700 -0.300 0.000 2.546 416 S HA 0.545 5.018 4.470 0.005 0.000 0.272 416 S C 0.730 175.254 174.600 -0.127 0.000 1.140 416 S CA 0.129 58.239 58.200 -0.150 0.000 0.920 416 S CB 1.604 64.763 63.200 -0.069 0.000 1.083 416 S HN 0.685 nan 8.310 nan 0.000 0.476 417 T N 4.188 118.686 114.554 -0.094 0.000 2.735 417 T HA 0.119 4.472 4.350 0.005 0.000 0.256 417 T C 1.537 176.207 174.700 -0.051 0.000 1.042 417 T CA 1.074 63.130 62.100 -0.073 0.000 1.147 417 T CB -0.227 68.603 68.868 -0.064 0.000 0.865 417 T HN 0.560 nan 8.240 nan 0.000 0.421 418 L N -0.172 121.031 121.223 -0.033 0.000 2.463 418 L HA 0.376 4.719 4.340 0.005 0.000 0.219 418 L C 1.309 178.174 176.870 -0.008 0.000 1.088 418 L CA 0.026 54.855 54.840 -0.019 0.000 0.849 418 L CB -0.251 41.801 42.059 -0.012 0.000 1.012 418 L HN 0.528 nan 8.230 nan 0.000 0.468 419 G N -0.619 108.186 108.800 0.009 0.000 2.661 419 G HA2 0.228 4.191 3.960 0.005 0.000 0.685 419 G HA3 0.228 4.191 3.960 0.005 0.000 0.685 419 G C -0.327 174.629 174.900 0.093 0.000 1.298 419 G CA -0.574 44.534 45.100 0.013 0.000 0.855 419 G HN 0.558 nan 8.290 nan 0.000 0.560 420 G N -1.055 107.786 108.800 0.068 0.000 2.335 420 G HA2 0.689 4.652 3.960 0.005 0.000 0.291 420 G HA3 0.689 4.652 3.960 0.005 0.000 0.291 420 G C -1.402 173.525 174.900 0.046 0.000 1.261 420 G CA 0.045 45.243 45.100 0.163 0.000 0.871 420 G HN 0.877 nan 8.290 nan 0.000 0.491 421 K N -0.575 119.912 120.400 0.146 0.000 2.426 421 K HA 0.667 4.990 4.320 0.005 0.000 0.251 421 K C -1.200 175.480 176.600 0.133 0.000 0.941 421 K CA -0.711 55.604 56.287 0.047 0.000 0.808 421 K CB 2.788 35.325 32.500 0.061 0.000 1.265 421 K HN 0.337 nan 8.250 nan 0.000 0.432 422 I N 2.277 122.863 120.570 0.027 0.000 2.354 422 I HA 0.175 4.348 4.170 0.005 0.000 0.286 422 I C -0.339 175.819 176.117 0.068 0.000 1.007 422 I CA -0.465 60.922 61.300 0.144 0.000 1.167 422 I CB 1.498 39.546 38.000 0.079 0.000 1.320 422 I HN 0.406 nan 8.210 nan 0.000 0.458 423 E N 5.321 125.557 120.200 0.060 0.000 2.229 423 E HA 0.301 4.654 4.350 0.005 0.000 0.283 423 E C -0.874 175.690 176.600 -0.059 0.000 1.030 423 E CA -0.502 55.888 56.400 -0.017 0.000 0.836 423 E CB 1.837 31.518 29.700 -0.032 0.000 1.068 423 E HN 0.287 nan 8.360 nan 0.000 0.401 424 V N 5.128 124.964 119.914 -0.130 0.000 2.348 424 V HA 0.292 4.415 4.120 0.005 0.000 0.270 424 V C 0.149 176.127 176.094 -0.192 0.000 1.037 424 V CA -0.407 61.766 62.300 -0.212 0.000 0.872 424 V CB 0.417 32.062 31.823 -0.296 0.000 1.002 424 V HN 0.577 nan 8.190 nan 0.000 0.464 425 R N 4.348 124.724 120.500 -0.207 0.000 2.711 425 R HA 0.750 5.093 4.340 0.005 0.000 0.284 425 R C -1.121 175.093 176.300 -0.144 0.000 0.968 425 R CA -0.857 55.135 56.100 -0.179 0.000 0.924 425 R CB 2.234 32.416 30.300 -0.197 0.000 1.162 425 R HN 0.543 nan 8.270 nan 0.000 0.465 426 L N 2.173 123.294 121.223 -0.171 0.000 2.343 426 L HA 0.287 4.630 4.340 0.005 0.000 0.275 426 L C 0.277 177.105 176.870 -0.070 0.000 1.056 426 L CA -0.353 54.415 54.840 -0.120 0.000 0.804 426 L CB 1.080 42.935 42.059 -0.340 0.000 1.203 426 L HN 0.763 nan 8.230 nan 0.000 0.440 427 D N -0.537 119.919 120.400 0.093 0.000 2.593 427 D HA -0.206 4.437 4.640 0.005 0.000 0.176 427 D C 0.278 176.509 176.300 -0.115 0.000 1.580 427 D CA 1.900 55.943 54.000 0.070 0.000 1.831 427 D CB -0.735 40.080 40.800 0.026 0.000 1.384 427 D HN 0.729 nan 8.370 nan 0.000 0.479 428 S N -1.552 113.817 115.700 -0.551 0.000 2.615 428 S HA 0.730 5.203 4.470 0.005 0.000 0.269 428 S C 0.616 174.159 174.600 -1.761 0.000 1.161 428 S CA -0.073 57.349 58.200 -1.298 0.000 0.817 428 S CB 1.812 64.604 63.200 -0.681 0.000 1.131 428 S HN 0.373 nan 8.310 nan 0.000 0.467 429 A N 0.543 122.188 122.820 -1.959 0.000 2.121 429 A HA 0.061 4.384 4.320 0.005 0.000 0.218 429 A C 1.228 178.425 177.584 -0.646 0.000 1.154 429 A CA 1.605 52.894 52.037 -1.247 0.000 0.679 429 A CB -0.857 17.422 19.000 -1.203 0.000 0.795 429 A HN 0.903 nan 8.150 nan 0.000 0.458 430 D N -1.098 118.966 120.400 -0.561 0.000 2.424 430 D HA 0.264 4.907 4.640 0.005 0.000 0.220 430 D C 0.755 176.871 176.300 -0.305 0.000 1.150 430 D CA 0.389 54.180 54.000 -0.349 0.000 0.831 430 D CB -0.599 40.036 40.800 -0.274 0.000 0.981 430 D HN 0.196 nan 8.370 nan 0.000 0.500 431 G N 0.088 108.669 108.800 -0.365 0.000 2.563 431 G HA2 0.155 4.118 3.960 0.005 0.000 0.283 431 G HA3 0.155 4.118 3.960 0.005 0.000 0.283 431 G C 0.002 174.774 174.900 -0.214 0.000 1.309 431 G CA -0.807 44.126 45.100 -0.279 0.000 1.022 431 G HN 0.066 nan 8.290 nan 0.000 0.501 432 K N -0.159 120.130 120.400 -0.185 0.000 2.477 432 K HA -0.099 4.224 4.320 0.005 0.000 0.275 432 K C -0.311 176.185 176.600 -0.172 0.000 1.054 432 K CA -0.050 56.136 56.287 -0.168 0.000 1.135 432 K CB -0.089 32.304 32.500 -0.178 0.000 0.854 432 K HN 0.259 nan 8.250 nan 0.000 0.484 433 L N 6.385 127.522 121.223 -0.144 0.000 2.315 433 L HA 0.027 4.370 4.340 0.005 0.000 0.283 433 L C 0.988 177.783 176.870 -0.125 0.000 1.089 433 L CA 0.177 54.939 54.840 -0.130 0.000 0.833 433 L CB 1.079 43.077 42.059 -0.103 0.000 1.170 433 L HN 0.462 nan 8.230 nan 0.000 0.442 434 V N 2.048 121.880 119.914 -0.137 0.000 3.660 434 V HA 0.727 4.851 4.120 0.005 0.000 0.276 434 V C 0.672 176.727 176.094 -0.066 0.000 1.317 434 V CA 0.562 62.788 62.300 -0.124 0.000 1.097 434 V CB -0.543 31.163 31.823 -0.194 0.000 0.863 434 V HN 0.899 nan 8.190 nan 0.000 0.438 435 G N -1.055 107.706 108.800 -0.065 0.000 2.411 435 G HA2 0.499 4.463 3.960 0.005 0.000 0.295 435 G HA3 0.499 4.463 3.960 0.005 0.000 0.295 435 G C -1.206 173.667 174.900 -0.044 0.000 1.542 435 G CA -0.047 45.034 45.100 -0.031 0.000 0.814 435 G HN 0.082 nan 8.290 nan 0.000 0.557 436 T N 0.958 115.504 114.554 -0.013 0.000 2.881 436 T HA 0.526 4.879 4.350 0.005 0.000 0.291 436 T C -0.563 174.145 174.700 0.013 0.000 0.990 436 T CA -0.359 61.736 62.100 -0.009 0.000 0.976 436 T CB 1.464 70.325 68.868 -0.011 0.000 0.970 436 T HN 0.599 nan 8.240 nan 0.000 0.438 437 L N 4.331 125.566 121.223 0.021 0.000 2.264 437 L HA 0.498 4.841 4.340 0.005 0.000 0.289 437 L C -0.323 176.511 176.870 -0.061 0.000 1.044 437 L CA -0.697 54.153 54.840 0.017 0.000 0.807 437 L CB 0.563 42.678 42.059 0.093 0.000 1.192 437 L HN 0.502 nan 8.230 nan 0.000 0.425 438 N N 4.559 123.220 118.700 -0.065 0.000 2.408 438 N HA 0.176 4.919 4.740 0.005 0.000 0.257 438 N C -0.859 174.560 175.510 -0.151 0.000 1.064 438 N CA -0.256 52.740 53.050 -0.090 0.000 0.952 438 N CB 1.923 40.378 38.487 -0.053 0.000 1.093 438 N HN 0.296 nan 8.380 nan 0.000 0.490 439 V N 5.367 125.145 119.914 -0.227 0.000 2.385 439 V HA 0.238 4.362 4.120 0.005 0.000 0.269 439 V C -1.689 174.296 176.094 -0.181 0.000 1.043 439 V CA -1.231 60.883 62.300 -0.309 0.000 0.906 439 V CB 0.923 32.373 31.823 -0.622 0.000 0.995 439 V HN 0.526 nan 8.190 nan 0.000 0.467 440 P HA 0.230 nan 4.420 nan 0.000 0.282 440 P C -0.250 176.993 177.300 -0.095 0.000 1.287 440 P CA -0.597 62.445 63.100 -0.098 0.000 0.792 440 P CB 0.667 32.319 31.700 -0.081 0.000 1.163 441 S N -0.878 114.780 115.700 -0.070 0.000 2.510 441 S HA 0.171 4.644 4.470 0.005 0.000 0.279 441 S C 1.054 175.605 174.600 -0.082 0.000 1.284 441 S CA 0.229 58.386 58.200 -0.072 0.000 1.059 441 S CB -0.755 62.413 63.200 -0.053 0.000 0.901 441 S HN 0.575 nan 8.310 nan 0.000 0.491 442 T N 1.564 116.055 114.554 -0.106 0.000 3.001 442 T HA 0.461 4.814 4.350 0.005 0.000 0.251 442 T C 1.310 175.955 174.700 -0.092 0.000 1.040 442 T CA 0.483 62.518 62.100 -0.108 0.000 0.985 442 T CB 0.306 69.076 68.868 -0.163 0.000 1.011 442 T HN 1.287 nan 8.240 nan 0.000 0.509 443 G N -0.150 108.596 108.800 -0.090 0.000 2.480 443 G HA2 0.359 4.322 3.960 0.005 0.000 0.193 443 G HA3 0.359 4.322 3.960 0.005 0.000 0.193 443 G C 0.519 175.369 174.900 -0.083 0.000 1.004 443 G CA -0.170 44.888 45.100 -0.071 0.000 0.696 443 G HN 1.580 nan 8.290 nan 0.000 0.478 444 G N -1.394 107.330 108.800 -0.126 0.000 2.369 444 G HA2 0.531 4.494 3.960 0.005 0.000 0.293 444 G HA3 0.531 4.494 3.960 0.005 0.000 0.293 444 G C 0.648 175.417 174.900 -0.218 0.000 1.301 444 G CA 1.049 46.069 45.100 -0.133 0.000 0.913 444 G HN 1.640 nan 8.290 nan 0.000 0.540 445 A N -0.975 121.731 122.820 -0.190 0.000 2.216 445 A HA 0.220 4.544 4.320 0.005 0.000 0.214 445 A C 1.583 178.978 177.584 -0.315 0.000 1.160 445 A CA 2.162 54.047 52.037 -0.254 0.000 0.725 445 A CB -0.280 18.637 19.000 -0.138 0.000 0.784 445 A HN 0.585 nan 8.150 nan 0.000 0.472 446 Q N -1.035 118.625 119.800 -0.234 0.000 2.127 446 Q HA 0.119 4.463 4.340 0.005 0.000 0.222 446 Q C -0.788 175.156 176.000 -0.094 0.000 0.794 446 Q CA -0.025 55.751 55.803 -0.045 0.000 1.010 446 Q CB 0.913 29.716 28.738 0.110 0.000 1.170 446 Q HN 0.367 nan 8.270 nan 0.000 0.479 447 T N 0.977 115.334 114.554 -0.329 0.000 2.770 447 T HA 0.370 4.723 4.350 0.005 0.000 0.283 447 T C -1.131 173.339 174.700 -0.383 0.000 0.988 447 T CA -0.384 61.602 62.100 -0.190 0.000 0.957 447 T CB 0.523 69.330 68.868 -0.102 0.000 0.930 447 T HN 0.100 nan 8.240 nan 0.000 0.443 448 W N 2.486 123.786 121.300 0.000 0.000 2.551 448 W HA 0.667 5.330 4.660 0.005 0.000 0.330 448 W C 0.508 177.014 176.519 -0.023 0.000 1.063 448 W CA -0.997 56.342 57.345 -0.010 0.000 1.222 448 W CB 1.145 30.613 29.460 0.014 0.000 1.349 448 W HN 0.276 nan 8.180 nan 0.000 0.536 449 R N 1.506 122.095 120.500 0.149 0.000 2.621 449 R HA 0.214 4.557 4.340 0.005 0.000 0.284 449 R C -0.999 175.319 176.300 0.031 0.000 0.998 449 R CA -1.112 55.027 56.100 0.066 0.000 0.895 449 R CB 2.641 32.936 30.300 -0.008 0.000 1.195 449 R HN 0.501 nan 8.270 nan 0.000 0.450 450 E N 4.199 124.409 120.200 0.016 0.000 2.152 450 E HA 0.186 4.539 4.350 0.005 0.000 0.285 450 E C -0.478 176.087 176.600 -0.058 0.000 1.043 450 E CA -0.484 55.888 56.400 -0.047 0.000 0.839 450 E CB 0.679 30.383 29.700 0.007 0.000 1.069 450 E HN 0.279 nan 8.360 nan 0.000 0.399 451 I N 3.544 124.048 120.570 -0.109 0.000 2.460 451 I HA 0.311 4.484 4.170 0.005 0.000 0.298 451 I C 0.234 176.288 176.117 -0.105 0.000 0.989 451 I CA -0.488 60.753 61.300 -0.099 0.000 1.173 451 I CB 1.393 39.318 38.000 -0.125 0.000 1.338 451 I HN 0.650 nan 8.210 nan 0.000 0.456 452 E N 2.600 122.768 120.200 -0.055 0.000 2.227 452 E HA 0.648 5.001 4.350 0.005 0.000 0.268 452 E C -1.272 175.336 176.600 0.014 0.000 0.907 452 E CA -0.344 56.040 56.400 -0.027 0.000 0.786 452 E CB 2.153 31.855 29.700 0.003 0.000 1.191 452 E HN 0.649 nan 8.360 nan 0.000 0.411 453 T N 1.060 115.652 114.554 0.064 0.000 2.853 453 T HA 0.587 4.940 4.350 0.005 0.000 0.311 453 T C -1.309 173.465 174.700 0.123 0.000 1.307 453 T CA -0.162 61.989 62.100 0.085 0.000 1.019 453 T CB 1.242 70.162 68.868 0.088 0.000 1.264 453 T HN 0.603 nan 8.240 nan 0.000 0.497 454 A N 1.886 124.762 122.820 0.093 0.000 2.445 454 A HA 0.629 4.952 4.320 0.005 0.000 0.242 454 A C -0.382 177.271 177.584 0.115 0.000 1.075 454 A CA -0.149 51.946 52.037 0.097 0.000 0.777 454 A CB 0.150 19.186 19.000 0.060 0.000 1.013 454 A HN 0.721 nan 8.150 nan 0.000 0.493 455 V N 1.670 121.662 119.914 0.130 0.000 2.709 455 V HA 0.660 4.783 4.120 0.005 0.000 0.308 455 V C -0.190 175.933 176.094 0.048 0.000 1.062 455 V CA -0.076 62.289 62.300 0.109 0.000 0.901 455 V CB 2.159 34.120 31.823 0.230 0.000 1.003 455 V HN 1.237 nan 8.190 nan 0.000 0.425 456 S N 1.581 117.276 115.700 -0.009 0.000 2.546 456 S HA 0.834 5.308 4.470 0.005 0.000 0.274 456 S C 0.406 174.949 174.600 -0.095 0.000 1.121 456 S CA -0.079 58.099 58.200 -0.037 0.000 0.887 456 S CB 1.931 65.119 63.200 -0.020 0.000 1.094 456 S HN 2.177 nan 8.310 nan 0.000 0.474 457 G N 0.012 108.746 108.800 -0.110 0.000 2.159 457 G HA2 0.117 4.080 3.960 0.005 0.000 0.227 457 G HA3 0.117 4.080 3.960 0.005 0.000 0.227 457 G C 0.179 174.928 174.900 -0.251 0.000 0.986 457 G CA -0.195 44.818 45.100 -0.145 0.000 0.651 457 G HN 1.735 nan 8.290 nan 0.000 0.523 458 A N 1.073 123.689 122.820 -0.341 0.000 2.540 458 A HA 0.791 5.114 4.320 0.005 0.000 0.340 458 A C 0.498 177.813 177.584 -0.448 0.000 1.424 458 A CA 0.814 52.433 52.037 -0.696 0.000 0.940 458 A CB 0.149 18.437 19.000 -1.187 0.000 1.149 458 A HN 1.619 nan 8.150 nan 0.000 0.505 459 T N -1.135 113.356 114.554 -0.104 0.000 2.903 459 T HA 0.838 5.192 4.350 0.005 0.000 0.299 459 T C 0.426 175.336 174.700 0.350 0.000 1.093 459 T CA -0.019 62.175 62.100 0.157 0.000 1.002 459 T CB 1.356 70.284 68.868 0.102 0.000 1.127 459 T HN 2.310 nan 8.240 nan 0.000 0.488 460 G N 0.343 109.325 108.800 0.303 0.000 2.645 460 G HA2 -0.052 3.911 3.960 0.005 0.000 0.239 460 G HA3 -0.052 3.911 3.960 0.005 0.000 0.239 460 G C -0.711 174.285 174.900 0.160 0.000 1.331 460 G CA -0.389 44.821 45.100 0.184 0.000 0.890 460 G HN 1.537 nan 8.290 nan 0.000 0.572 461 V N 2.766 122.605 119.914 -0.125 0.000 2.350 461 V HA 0.643 4.766 4.120 0.005 0.000 0.276 461 V C 0.068 175.927 176.094 -0.391 0.000 1.028 461 V CA -0.336 61.873 62.300 -0.151 0.000 0.860 461 V CB 1.111 32.868 31.823 -0.110 0.000 0.990 461 V HN 0.792 nan 8.190 nan 0.000 0.453 462 H N 2.898 122.019 119.070 0.084 0.000 2.930 462 H HA 0.408 4.973 4.556 0.015 0.000 0.371 462 H C -0.623 174.763 175.328 0.097 0.000 1.169 462 H CA -1.024 55.087 56.048 0.105 0.000 1.157 462 H CB 2.188 32.040 29.762 0.151 0.000 1.789 462 H HN 0.514 nan 8.280 nan 0.000 0.547 463 K N 1.410 121.962 120.400 0.253 0.000 2.485 463 K HA 0.223 4.547 4.320 0.005 0.000 0.277 463 K C -0.373 176.352 176.600 0.209 0.000 0.990 463 K CA 0.025 56.462 56.287 0.251 0.000 0.994 463 K CB 0.589 33.292 32.500 0.338 0.000 0.906 463 K HN 0.127 nan 8.250 nan 0.000 0.488 464 V N 4.406 124.337 119.914 0.029 0.000 2.487 464 V HA 0.354 4.477 4.120 0.005 0.000 0.298 464 V C -0.806 175.003 176.094 -0.475 0.000 1.028 464 V CA -0.811 61.396 62.300 -0.155 0.000 0.860 464 V CB 0.936 32.614 31.823 -0.243 0.000 0.991 464 V HN 0.520 nan 8.190 nan 0.000 0.427 465 F N 4.146 123.790 119.950 -0.509 0.000 2.436 465 F HA 0.647 5.176 4.527 0.003 0.000 0.340 465 F C -0.336 175.049 175.800 -0.691 0.000 1.113 465 F CA -0.444 57.285 58.000 -0.452 0.000 1.022 465 F CB 1.549 40.342 39.000 -0.346 0.000 1.128 465 F HN 0.340 nan 8.300 nan 0.000 0.466 466 F N 3.402 123.361 119.950 0.014 0.000 2.332 466 F HA 0.474 5.005 4.527 0.006 0.000 0.368 466 F C -0.378 175.128 175.800 -0.489 0.000 1.110 466 F CA -1.122 56.798 58.000 -0.134 0.000 1.087 466 F CB 0.830 39.890 39.000 0.099 0.000 1.235 466 F HN -0.022 nan 8.300 nan 0.000 0.470 467 V N 4.553 124.344 119.914 -0.206 0.000 2.370 467 V HA 0.353 4.476 4.120 0.005 0.000 0.279 467 V C -0.366 175.657 176.094 -0.118 0.000 1.029 467 V CA -0.771 61.393 62.300 -0.226 0.000 0.870 467 V CB 0.657 32.444 31.823 -0.061 0.000 0.984 467 V HN 0.332 nan 8.190 nan 0.000 0.451 468 F N 2.994 123.091 119.950 0.246 0.000 2.420 468 F HA 0.723 5.254 4.527 0.006 0.000 0.342 468 F C 0.682 176.569 175.800 0.145 0.000 1.113 468 F CA -0.755 57.384 58.000 0.232 0.000 1.059 468 F CB 1.665 40.743 39.000 0.129 0.000 1.128 468 F HN 0.567 nan 8.300 nan 0.000 0.475 469 T N -0.460 114.296 114.554 0.337 0.000 2.896 469 T HA 0.975 5.329 4.350 0.005 0.000 0.297 469 T C -0.408 174.403 174.700 0.185 0.000 1.108 469 T CA -0.736 61.479 62.100 0.192 0.000 1.004 469 T CB 2.030 70.972 68.868 0.123 0.000 1.159 469 T HN 1.153 nan 8.240 nan 0.000 0.499 470 G N -0.167 108.700 108.800 0.111 0.000 2.316 470 G HA2 0.435 4.398 3.960 0.005 0.000 0.296 470 G HA3 0.435 4.398 3.960 0.005 0.000 0.296 470 G C 0.241 175.169 174.900 0.047 0.000 1.399 470 G CA 0.116 45.269 45.100 0.088 0.000 0.833 470 G HN 1.184 nan 8.290 nan 0.000 0.565 471 T N -1.741 112.832 114.554 0.032 0.000 3.031 471 T HA 0.387 4.740 4.350 0.005 0.000 0.254 471 T C 1.661 176.365 174.700 0.007 0.000 1.060 471 T CA 1.242 63.352 62.100 0.017 0.000 1.135 471 T CB -0.254 68.621 68.868 0.011 0.000 0.896 471 T HN 1.548 nan 8.240 nan 0.000 0.472 472 G N 0.830 109.632 108.800 0.003 0.000 2.760 472 G HA2 0.280 4.244 3.960 0.005 0.000 0.236 472 G HA3 0.280 4.244 3.960 0.005 0.000 0.236 472 G C 0.655 175.546 174.900 -0.015 0.000 1.243 472 G CA 0.324 45.419 45.100 -0.010 0.000 0.850 472 G HN 0.280 nan 8.290 nan 0.000 0.595 473 T N 1.094 115.636 114.554 -0.020 0.000 2.953 473 T HA 0.160 4.513 4.350 0.005 0.000 0.247 473 T C 2.047 176.727 174.700 -0.034 0.000 1.029 473 T CA 0.929 63.016 62.100 -0.021 0.000 1.144 473 T CB -0.312 68.546 68.868 -0.017 0.000 0.870 473 T HN 0.705 nan 8.240 nan 0.000 0.446 474 G N 1.582 110.358 108.800 -0.040 0.000 2.711 474 G HA2 0.097 4.061 3.960 0.005 0.000 0.186 474 G HA3 0.097 4.061 3.960 0.005 0.000 0.186 474 G C 0.105 174.955 174.900 -0.083 0.000 1.635 474 G CA -0.399 44.669 45.100 -0.053 0.000 1.065 474 G HN 0.373 nan 8.290 nan 0.000 0.545 475 N N 0.220 118.861 118.700 -0.098 0.000 2.411 475 N HA 0.206 4.949 4.740 0.005 0.000 0.259 475 N C 1.533 176.935 175.510 -0.181 0.000 1.103 475 N CA -0.120 52.837 53.050 -0.155 0.000 0.954 475 N CB 0.758 39.165 38.487 -0.134 0.000 1.085 475 N HN 0.303 nan 8.380 nan 0.000 0.485 476 L N 2.697 123.746 121.223 -0.289 0.000 2.044 476 L HA 0.102 4.445 4.340 0.005 0.000 0.205 476 L C 0.081 176.883 176.870 -0.112 0.000 1.075 476 L CA 0.819 55.520 54.840 -0.232 0.000 0.747 476 L CB -0.466 41.371 42.059 -0.369 0.000 0.903 476 L HN 0.558 nan 8.230 nan 0.000 0.435 477 F N -3.811 116.021 119.950 -0.196 0.000 2.773 477 F HA 0.485 5.015 4.527 0.005 0.000 0.314 477 F C -1.130 174.504 175.800 -0.277 0.000 1.160 477 F CA -1.582 56.267 58.000 -0.252 0.000 0.920 477 F CB 0.565 39.409 39.000 -0.259 0.000 1.323 477 F HN -0.309 nan 8.300 nan 0.000 0.457 478 N N 0.834 119.483 118.700 -0.086 0.000 2.417 478 N HA 0.507 5.251 4.740 0.005 0.000 0.300 478 N C -1.997 173.646 175.510 0.222 0.000 1.102 478 N CA -0.309 52.653 53.050 -0.146 0.000 0.886 478 N CB 2.040 40.198 38.487 -0.549 0.000 1.203 478 N HN 0.616 nan 8.380 nan 0.000 0.496 479 F N 1.453 121.489 119.950 0.144 0.000 2.553 479 F HA 0.250 4.780 4.527 0.005 0.000 0.335 479 F C 0.531 176.492 175.800 0.268 0.000 1.148 479 F CA -1.518 56.612 58.000 0.217 0.000 0.963 479 F CB 1.192 40.268 39.000 0.126 0.000 1.217 479 F HN 0.449 nan 8.300 nan 0.000 0.441 480 D N 4.412 125.042 120.400 0.382 0.000 2.290 480 D HA 0.072 4.716 4.640 0.005 0.000 0.224 480 D C -0.575 175.706 176.300 -0.030 0.000 0.967 480 D CA 1.617 55.667 54.000 0.083 0.000 0.893 480 D CB 0.318 41.025 40.800 -0.155 0.000 1.037 480 D HN 0.418 nan 8.370 nan 0.000 0.477 481 Y N -2.068 118.172 120.300 -0.100 0.000 2.677 481 Y HA 0.514 5.067 4.550 0.005 0.000 0.334 481 Y C -1.681 174.199 175.900 -0.033 0.000 1.196 481 Y CA -1.765 56.196 58.100 -0.232 0.000 1.059 481 Y CB 0.307 38.628 38.460 -0.231 0.000 1.315 481 Y HN 0.021 nan 8.280 nan 0.000 0.455 482 W N 1.094 122.438 121.300 0.073 0.000 3.042 482 W HA 0.803 5.464 4.660 0.002 0.000 0.342 482 W C -2.198 174.352 176.519 0.051 0.000 1.240 482 W CA -1.024 56.258 57.345 -0.105 0.000 1.166 482 W CB 2.000 31.352 29.460 -0.180 0.000 1.469 482 W HN 0.997 nan 8.180 nan 0.000 0.579 483 Q N 1.057 121.026 119.800 0.282 0.000 2.378 483 Q HA 0.373 4.717 4.340 0.005 0.000 0.262 483 Q C -2.259 173.928 176.000 0.313 0.000 0.978 483 Q CA -0.454 55.546 55.803 0.328 0.000 0.918 483 Q CB 2.545 31.402 28.738 0.198 0.000 1.415 483 Q HN 0.400 nan 8.270 nan 0.000 0.409 484 F N 0.930 121.219 119.950 0.565 0.000 2.378 484 F HA 0.510 5.043 4.527 0.011 0.000 0.325 484 F C 0.940 177.094 175.800 0.590 0.000 1.097 484 F CA -0.108 58.241 58.000 0.582 0.000 1.079 484 F CB 1.755 41.098 39.000 0.571 0.000 1.240 484 F HN 0.463 nan 8.300 nan 0.000 0.519 485 T N -0.720 114.249 114.554 0.692 0.000 2.895 485 T HA 0.449 4.802 4.350 0.005 0.000 0.283 485 T C -0.671 174.273 174.700 0.408 0.000 1.014 485 T CA -1.090 61.287 62.100 0.462 0.000 1.037 485 T CB 1.284 70.310 68.868 0.263 0.000 1.006 485 T HN 0.544 nan 8.240 nan 0.000 0.468 486 Q N 1.421 121.236 119.800 0.024 0.000 2.293 486 Q HA 0.321 4.664 4.340 0.005 0.000 0.251 486 Q C 0.547 176.546 176.000 -0.001 0.000 0.930 486 Q CA -0.686 54.993 55.803 -0.208 0.000 0.893 486 Q CB 1.455 29.906 28.738 -0.478 0.000 1.215 486 Q HN 0.566 nan 8.270 nan 0.000 0.425 487 R N 0.000 120.526 120.500 0.044 0.000 2.786 487 R HA 0.000 4.343 4.340 0.005 0.000 0.208 487 R CA 0.000 56.133 56.100 0.055 0.000 0.921 487 R CB 0.000 30.338 30.300 0.064 0.000 0.687 487 R HN 0.000 nan 8.270 nan 0.000 0.535