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 2wwa_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSRPQVTVHS LTGEATANAL PLPAVFSAPI RPDIVHTVFT SVNKNKRQAY DATA SEQUENCE AVSEKAGHQT SAESWGTGRA VARIPRVGGG GTGRSGQGAF GNMCRGGRMF DATA SEQUENCE APTKTWRKWN VKVNHNEKRY ATASAIAATA VASLVLARGH RVEKIPEIPL DATA SEQUENCE VVSTDLESIQ KTKEAVAALK AVGAHSDLLK VLKSKKLRAG KGKYRNRRWT DATA SEQUENCE QRRGPLVVYA EDNGIVKALR NVPGVETANV ASLNLLQLAP GAHLGRFVIW DATA SEQUENCE TEAAFTKLDQ VWGSETVAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 S N 0.944 116.626 115.700 -0.031 0.000 2.546 2 S HA 0.855 5.325 4.470 0.000 0.000 0.272 2 S C -0.650 173.927 174.600 -0.038 0.000 1.140 2 S CA -0.550 57.627 58.200 -0.039 0.000 0.920 2 S CB 1.666 64.847 63.200 -0.032 0.000 1.083 2 S HN 0.612 nan 8.310 nan 0.000 0.476 3 R N 2.467 122.935 120.500 -0.053 0.000 3.326 3 R HA 0.576 4.916 4.340 0.000 0.000 0.149 3 R C -2.114 174.145 176.300 -0.069 0.000 0.820 3 R CA -0.772 55.298 56.100 -0.050 0.000 0.573 3 R CB -0.843 29.430 30.300 -0.045 0.000 1.019 3 R HN 0.327 nan 8.270 nan 0.000 0.362 4 P HA -0.008 nan 4.420 nan 0.000 0.236 4 P C -0.607 176.593 177.300 -0.167 0.000 1.172 4 P CA 0.600 63.630 63.100 -0.118 0.000 0.759 4 P CB -0.000 31.619 31.700 -0.134 0.000 0.843 5 Q N -0.189 119.509 119.800 -0.171 0.000 2.658 5 Q HA -0.012 4.328 4.340 0.000 0.000 0.367 5 Q C -0.221 175.695 176.000 -0.140 0.000 1.107 5 Q CA 0.514 56.211 55.803 -0.176 0.000 1.128 5 Q CB 0.148 28.809 28.738 -0.129 0.000 1.099 5 Q HN 0.013 nan 8.270 nan 0.000 0.418 6 V N 1.558 121.379 119.914 -0.157 0.000 2.960 6 V HA 0.424 4.544 4.120 0.000 0.000 0.315 6 V C 0.061 176.089 176.094 -0.110 0.000 1.087 6 V CA -0.968 61.264 62.300 -0.113 0.000 0.982 6 V CB 2.217 33.962 31.823 -0.130 0.000 1.039 6 V HN 0.915 nan 8.190 nan 0.000 0.437 7 T N 0.043 114.543 114.554 -0.090 0.000 2.806 7 T HA 0.583 4.933 4.350 0.000 0.000 0.290 7 T C -0.179 174.306 174.700 -0.360 0.000 0.966 7 T CA -0.465 61.524 62.100 -0.185 0.000 1.060 7 T CB 1.518 70.295 68.868 -0.151 0.000 0.927 7 T HN 0.511 nan 8.240 nan 0.000 0.485 8 V N 3.875 123.579 119.914 -0.350 0.000 2.963 8 V HA 0.217 4.338 4.120 0.000 0.000 0.306 8 V C -0.368 175.339 176.094 -0.645 0.000 1.077 8 V CA 0.195 62.299 62.300 -0.326 0.000 1.124 8 V CB 0.122 31.842 31.823 -0.172 0.000 0.987 8 V HN 0.950 nan 8.190 nan 0.000 0.487 9 H N 3.336 122.404 119.070 -0.003 0.000 2.806 9 H HA 0.571 5.127 4.556 0.000 0.000 0.367 9 H C -0.410 174.914 175.328 -0.006 0.000 1.136 9 H CA -0.315 55.734 56.048 0.001 0.000 1.178 9 H CB 2.109 31.880 29.762 0.015 0.000 1.718 9 H HN 0.801 nan 8.280 nan 0.000 0.540 10 S N 1.053 116.813 115.700 0.100 0.000 2.671 10 S HA 0.351 4.821 4.470 0.000 0.000 0.299 10 S C 0.606 175.228 174.600 0.036 0.000 1.116 10 S CA -0.926 57.295 58.200 0.035 0.000 0.912 10 S CB 1.456 64.660 63.200 0.007 0.000 1.130 10 S HN 0.455 nan 8.310 nan 0.000 0.501 11 L N -1.355 119.872 121.223 0.007 0.000 2.607 11 L HA 0.313 4.653 4.340 0.000 0.000 0.228 11 L C 1.873 178.744 176.870 0.001 0.000 1.123 11 L CA 0.674 55.516 54.840 0.002 0.000 0.890 11 L CB -1.640 40.411 42.059 -0.013 0.000 1.103 11 L HN 0.905 nan 8.230 nan 0.000 0.468 12 T N -2.544 112.011 114.554 0.003 0.000 2.737 12 T HA 0.371 4.721 4.350 0.000 0.000 0.265 12 T C 1.134 175.836 174.700 0.003 0.000 1.038 12 T CA 0.728 62.829 62.100 0.001 0.000 1.144 12 T CB -0.680 68.188 68.868 -0.001 0.000 0.866 12 T HN 0.792 nan 8.240 nan 0.000 0.434 13 G N 0.405 109.211 108.800 0.010 0.000 1.980 13 G HA2 0.388 4.348 3.960 0.000 0.000 0.198 13 G HA3 0.388 4.348 3.960 0.000 0.000 0.198 13 G C -0.795 174.130 174.900 0.040 0.000 1.587 13 G CA -0.493 44.621 45.100 0.024 0.000 0.975 13 G HN 0.303 nan 8.290 nan 0.000 0.682 14 E N -1.712 118.518 120.200 0.051 0.000 2.298 14 E HA -0.034 4.316 4.350 0.000 0.000 0.235 14 E C 1.033 177.658 176.600 0.042 0.000 1.167 14 E CA 1.234 57.658 56.400 0.041 0.000 0.708 14 E CB -1.750 27.962 29.700 0.020 0.000 1.236 14 E HN 2.086 nan 8.360 nan 0.000 0.386 15 A N 0.392 123.256 122.820 0.074 0.000 2.577 15 A HA 0.359 4.679 4.320 0.000 0.000 0.233 15 A C 1.450 179.032 177.584 -0.003 0.000 1.076 15 A CA 0.993 53.046 52.037 0.027 0.000 0.767 15 A CB 0.229 19.238 19.000 0.014 0.000 1.017 15 A HN 0.810 nan 8.150 nan 0.000 0.511 16 T N -3.000 111.532 114.554 -0.037 0.000 3.191 16 T HA 0.591 4.941 4.350 0.000 0.000 0.285 16 T C 0.261 174.933 174.700 -0.046 0.000 0.887 16 T CA 0.789 62.871 62.100 -0.030 0.000 0.881 16 T CB -0.510 68.345 68.868 -0.021 0.000 1.217 16 T HN 1.923 nan 8.240 nan 0.000 0.591 17 A N 1.184 123.958 122.820 -0.076 0.000 3.613 17 A HA 0.854 5.174 4.320 0.000 0.000 0.276 17 A C -1.477 176.042 177.584 -0.110 0.000 1.115 17 A CA -0.895 51.097 52.037 -0.076 0.000 0.652 17 A CB 0.639 19.602 19.000 -0.062 0.000 1.498 17 A HN 0.211 nan 8.150 nan 0.000 0.710 18 N N -1.494 117.146 118.700 -0.100 0.000 2.509 18 N HA 0.695 5.435 4.740 0.000 0.000 0.280 18 N C -0.716 174.729 175.510 -0.109 0.000 1.306 18 N CA 0.008 52.991 53.050 -0.112 0.000 0.782 18 N CB 2.349 40.785 38.487 -0.086 0.000 1.493 18 N HN 0.985 nan 8.380 nan 0.000 0.498 19 A N 0.431 123.178 122.820 -0.122 0.000 2.485 19 A HA 0.658 4.978 4.320 0.000 0.000 0.292 19 A C -0.490 177.004 177.584 -0.149 0.000 1.147 19 A CA -0.625 51.341 52.037 -0.118 0.000 0.750 19 A CB 0.768 19.694 19.000 -0.123 0.000 1.331 19 A HN 0.533 nan 8.150 nan 0.000 0.419 20 L N 1.099 122.225 121.223 -0.160 0.000 2.483 20 L HA 0.207 4.548 4.340 0.000 0.000 0.275 20 L C -1.950 174.596 176.870 -0.541 0.000 1.220 20 L CA -1.349 53.321 54.840 -0.283 0.000 0.833 20 L CB -0.147 41.827 42.059 -0.142 0.000 1.102 20 L HN 0.422 nan 8.230 nan 0.000 0.490 21 P HA -0.094 nan 4.420 nan 0.000 0.268 21 P C -0.423 176.308 177.300 -0.948 0.000 1.189 21 P CA -0.249 62.346 63.100 -0.842 0.000 0.771 21 P CB 0.350 31.555 31.700 -0.826 0.000 0.822 22 L N 5.402 126.296 121.223 -0.547 0.000 2.456 22 L HA 0.258 4.598 4.340 0.000 0.000 0.272 22 L C -2.070 174.566 176.870 -0.389 0.000 1.189 22 L CA -1.416 53.117 54.840 -0.512 0.000 0.846 22 L CB -0.528 41.306 42.059 -0.375 0.000 1.111 22 L HN 0.322 nan 8.230 nan 0.000 0.475 23 P HA 0.058 nan 4.420 nan 0.000 0.270 23 P C -0.655 176.665 177.300 0.034 0.000 1.227 23 P CA 0.094 63.190 63.100 -0.007 0.000 0.788 23 P CB 0.567 32.195 31.700 -0.120 0.000 0.926 24 A N 1.399 124.293 122.820 0.123 0.000 2.275 24 A HA 0.089 4.410 4.320 0.000 0.000 0.212 24 A C 1.237 178.902 177.584 0.136 0.000 1.201 24 A CA 0.364 52.469 52.037 0.112 0.000 0.843 24 A CB -0.708 18.349 19.000 0.095 0.000 0.873 24 A HN 0.360 nan 8.150 nan 0.000 0.492 25 V N -1.558 118.464 119.914 0.180 0.000 3.647 25 V HA 0.085 4.205 4.120 0.000 0.000 0.279 25 V C 1.147 177.417 176.094 0.294 0.000 1.314 25 V CA 0.608 63.027 62.300 0.198 0.000 1.125 25 V CB -0.921 31.006 31.823 0.174 0.000 0.907 25 V HN 0.514 nan 8.190 nan 0.000 0.434 26 F N 0.487 120.437 119.950 0.000 0.000 2.765 26 F HA 0.326 4.853 4.527 0.000 0.000 0.302 26 F C 1.107 176.918 175.800 0.018 0.000 1.111 26 F CA -0.263 57.733 58.000 -0.006 0.000 1.359 26 F CB 0.096 39.066 39.000 -0.049 0.000 1.097 26 F HN 0.024 nan 8.300 nan 0.000 0.577 27 S N 0.237 116.053 115.700 0.192 0.000 2.503 27 S HA 0.884 5.354 4.470 0.000 0.000 0.301 27 S C -0.497 174.160 174.600 0.096 0.000 1.087 27 S CA -0.418 57.855 58.200 0.122 0.000 1.042 27 S CB 1.815 65.075 63.200 0.100 0.000 1.043 27 S HN 0.236 nan 8.310 nan 0.000 0.489 28 A N 2.999 125.863 122.820 0.073 0.000 2.539 28 A HA 0.426 4.746 4.320 0.000 0.000 0.302 28 A C -3.335 174.278 177.584 0.048 0.000 0.844 28 A CA -1.251 50.824 52.037 0.062 0.000 0.630 28 A CB -0.716 18.326 19.000 0.070 0.000 1.214 28 A HN 0.532 nan 8.150 nan 0.000 0.363 29 P HA 0.451 nan 4.420 nan 0.000 0.275 29 P C -0.272 177.044 177.300 0.027 0.000 1.227 29 P CA -0.087 63.031 63.100 0.030 0.000 0.781 29 P CB 0.723 32.436 31.700 0.022 0.000 0.906 30 I N 3.050 123.635 120.570 0.025 0.000 2.416 30 I HA 0.195 4.365 4.170 0.000 0.000 0.288 30 I C 0.372 176.501 176.117 0.021 0.000 1.051 30 I CA -0.460 60.853 61.300 0.023 0.000 1.375 30 I CB 0.183 38.197 38.000 0.023 0.000 1.407 30 I HN 0.330 nan 8.210 nan 0.000 0.516 31 R N 8.837 129.350 120.500 0.021 0.000 2.502 31 R HA 0.478 4.818 4.340 0.000 0.000 0.300 31 R C -2.314 174.002 176.300 0.027 0.000 0.984 31 R CA -1.345 54.767 56.100 0.019 0.000 0.882 31 R CB 1.721 32.029 30.300 0.013 0.000 1.180 31 R HN 0.366 nan 8.270 nan 0.000 0.444 32 P HA -0.000 nan 4.420 nan 0.000 0.238 32 P C -0.009 177.330 177.300 0.066 0.000 1.183 32 P CA 0.515 63.642 63.100 0.045 0.000 0.813 32 P CB 0.371 32.094 31.700 0.038 0.000 0.944 33 D N 0.794 121.223 120.400 0.048 0.000 2.123 33 D HA -0.108 4.532 4.640 0.000 0.000 0.200 33 D C 1.998 178.343 176.300 0.076 0.000 0.976 33 D CA 0.794 54.826 54.000 0.053 0.000 0.831 33 D CB -0.658 40.156 40.800 0.023 0.000 0.974 33 D HN 0.185 nan 8.370 nan 0.000 0.469 34 I N 0.890 121.493 120.570 0.055 0.000 2.252 34 I HA -0.200 3.970 4.170 0.000 0.000 0.245 34 I C 2.789 178.951 176.117 0.077 0.000 1.102 34 I CA 0.465 61.798 61.300 0.055 0.000 1.385 34 I CB -0.145 37.874 38.000 0.032 0.000 1.064 34 I HN -0.079 nan 8.210 nan 0.000 0.414 35 V N 0.553 120.512 119.914 0.075 0.000 2.407 35 V HA -0.317 3.803 4.120 0.000 0.000 0.248 35 V C 2.558 178.706 176.094 0.090 0.000 1.055 35 V CA 1.984 64.323 62.300 0.066 0.000 1.049 35 V CB -0.741 31.101 31.823 0.032 0.000 0.662 35 V HN 0.493 nan 8.190 nan 0.000 0.455 36 H N -0.436 118.662 119.070 0.046 0.000 2.403 36 H HA -0.085 4.472 4.556 0.000 0.000 0.298 36 H C 2.333 177.730 175.328 0.115 0.000 1.059 36 H CA 1.960 58.055 56.048 0.079 0.000 1.363 36 H CB 0.005 29.797 29.762 0.049 0.000 1.410 36 H HN 0.413 nan 8.280 nan 0.000 0.528 37 T N 0.439 115.119 114.554 0.211 0.000 2.777 37 T HA -0.084 4.266 4.350 0.000 0.000 0.266 37 T C 2.324 177.068 174.700 0.074 0.000 1.040 37 T CA 1.279 63.462 62.100 0.139 0.000 1.141 37 T CB -0.354 68.572 68.868 0.096 0.000 0.868 37 T HN 0.096 nan 8.240 nan 0.000 0.444 38 V N 1.004 120.960 119.914 0.070 0.000 2.427 38 V HA -0.098 4.022 4.120 0.000 0.000 0.248 38 V C 1.986 178.086 176.094 0.010 0.000 1.051 38 V CA 1.424 63.745 62.300 0.037 0.000 1.048 38 V CB -0.728 31.126 31.823 0.053 0.000 0.666 38 V HN 0.410 nan 8.190 nan 0.000 0.456 39 F N 1.052 120.939 119.950 -0.104 0.000 2.134 39 F HA -0.204 4.323 4.527 0.000 0.000 0.299 39 F C 2.585 178.288 175.800 -0.162 0.000 1.097 39 F CA 2.226 60.133 58.000 -0.156 0.000 1.264 39 F CB -0.447 38.404 39.000 -0.249 0.000 1.001 39 F HN 0.116 nan 8.300 nan 0.000 0.479 40 T N -1.439 113.022 114.554 -0.154 0.000 3.023 40 T HA -0.063 4.287 4.350 0.000 0.000 0.266 40 T C 2.186 176.723 174.700 -0.272 0.000 1.093 40 T CA 1.363 63.331 62.100 -0.220 0.000 1.129 40 T CB -0.331 68.513 68.868 -0.040 0.000 0.899 40 T HN 0.281 nan 8.240 nan 0.000 0.491 41 S N 1.040 116.621 115.700 -0.198 0.000 2.356 41 S HA -0.101 4.369 4.470 0.000 0.000 0.223 41 S C 2.206 176.672 174.600 -0.223 0.000 1.032 41 S CA 1.532 59.617 58.200 -0.191 0.000 1.005 41 S CB -0.463 62.672 63.200 -0.107 0.000 0.867 41 S HN 0.636 nan 8.310 nan 0.000 0.449 42 V N 2.979 122.750 119.914 -0.238 0.000 2.427 42 V HA -0.132 3.988 4.120 0.000 0.000 0.248 42 V C 1.794 177.731 176.094 -0.263 0.000 1.051 42 V CA 1.812 63.977 62.300 -0.226 0.000 1.048 42 V CB -1.207 30.492 31.823 -0.207 0.000 0.666 42 V HN 0.670 nan 8.190 nan 0.000 0.456 43 N N 0.446 118.928 118.700 -0.363 0.000 2.416 43 N HA -0.123 4.617 4.740 0.000 0.000 0.177 43 N C 1.781 177.130 175.510 -0.267 0.000 1.036 43 N CA 0.872 53.728 53.050 -0.323 0.000 0.901 43 N CB -0.250 37.996 38.487 -0.402 0.000 0.976 43 N HN 0.489 nan 8.380 nan 0.000 0.444 44 K N 0.739 120.942 120.400 -0.329 0.000 2.148 44 K HA -0.003 4.317 4.320 0.000 0.000 0.204 44 K C 1.374 177.835 176.600 -0.231 0.000 1.050 44 K CA 0.944 57.001 56.287 -0.384 0.000 0.942 44 K CB -0.028 32.075 32.500 -0.661 0.000 0.724 44 K HN 0.209 nan 8.250 nan 0.000 0.446 45 N N 1.111 119.702 118.700 -0.181 0.000 2.120 45 N HA -0.165 4.575 4.740 0.000 0.000 0.188 45 N C 1.588 177.057 175.510 -0.068 0.000 1.024 45 N CA 1.042 54.030 53.050 -0.103 0.000 0.852 45 N CB -0.054 38.377 38.487 -0.094 0.000 1.003 45 N HN 0.104 nan 8.380 nan 0.000 0.424 46 K N 1.075 121.425 120.400 -0.083 0.000 2.031 46 K HA 0.043 4.363 4.320 0.000 0.000 0.205 46 K C 0.436 177.022 176.600 -0.024 0.000 1.049 46 K CA 0.380 56.637 56.287 -0.050 0.000 0.939 46 K CB 0.079 32.541 32.500 -0.063 0.000 0.717 46 K HN 0.173 nan 8.250 nan 0.000 0.438 47 R N 1.721 122.196 120.500 -0.042 0.000 2.623 47 R HA -0.063 4.277 4.340 0.000 0.000 0.271 47 R C 0.061 176.387 176.300 0.043 0.000 1.043 47 R CA 0.603 56.701 56.100 -0.004 0.000 1.083 47 R CB 0.530 30.814 30.300 -0.026 0.000 0.974 47 R HN 0.291 nan 8.270 nan 0.000 0.436 48 Q N 0.315 120.158 119.800 0.072 0.000 2.738 48 Q HA 0.773 5.113 4.340 0.000 0.000 0.301 48 Q C -1.882 174.176 176.000 0.098 0.000 0.901 48 Q CA -1.043 54.820 55.803 0.099 0.000 0.756 48 Q CB 1.591 30.393 28.738 0.106 0.000 1.463 48 Q HN 0.625 nan 8.270 nan 0.000 0.432 49 A N -0.219 122.661 122.820 0.100 0.000 2.599 49 A HA 0.864 5.184 4.320 0.000 0.000 0.290 49 A C -2.001 175.643 177.584 0.101 0.000 1.101 49 A CA -0.621 51.437 52.037 0.034 0.000 0.674 49 A CB 1.126 20.095 19.000 -0.051 0.000 1.277 49 A HN 1.145 nan 8.150 nan 0.000 0.419 50 Y N -2.600 117.713 120.300 0.022 0.000 2.576 50 Y HA 0.946 5.496 4.550 0.000 0.000 0.346 50 Y C 0.021 175.918 175.900 -0.005 0.000 1.018 50 Y CA -0.563 57.544 58.100 0.012 0.000 1.050 50 Y CB 1.230 39.692 38.460 0.003 0.000 1.280 50 Y HN 1.530 nan 8.280 nan 0.000 0.474 51 A N 0.820 123.734 122.820 0.157 0.000 4.642 51 A HA 0.605 4.925 4.320 0.000 0.000 0.248 51 A C -1.283 176.365 177.584 0.107 0.000 0.987 51 A CA -0.245 51.833 52.037 0.068 0.000 0.622 51 A CB 0.213 19.215 19.000 0.004 0.000 1.769 51 A HN 1.092 nan 8.150 nan 0.000 0.864 52 V N 1.760 121.710 119.914 0.060 0.000 2.763 52 V HA 0.489 4.609 4.120 0.000 0.000 0.306 52 V C 0.224 176.353 176.094 0.058 0.000 1.059 52 V CA 1.144 63.477 62.300 0.054 0.000 1.138 52 V CB 0.760 32.606 31.823 0.038 0.000 0.940 52 V HN 1.610 nan 8.190 nan 0.000 0.489 53 S N 3.927 119.658 115.700 0.050 0.000 2.618 53 S HA 0.698 5.168 4.470 0.000 0.000 0.277 53 S C -0.159 174.459 174.600 0.030 0.000 1.138 53 S CA 0.039 58.267 58.200 0.047 0.000 0.844 53 S CB 2.376 65.605 63.200 0.048 0.000 1.127 53 S HN 0.876 nan 8.310 nan 0.000 0.474 54 E N -0.235 119.980 120.200 0.025 0.000 2.186 54 E HA 0.128 4.479 4.350 0.000 0.000 0.244 54 E C -0.922 175.678 176.600 0.000 0.000 1.089 54 E CA -0.138 56.264 56.400 0.005 0.000 1.667 54 E CB -0.090 29.603 29.700 -0.011 0.000 3.574 54 E HN 0.555 nan 8.360 nan 0.000 1.014 55 K N 1.739 122.150 120.400 0.018 0.000 2.551 55 K HA -0.095 4.225 4.320 0.000 0.000 0.261 55 K C -0.269 176.370 176.600 0.064 0.000 1.036 55 K CA 0.909 57.229 56.287 0.054 0.000 1.078 55 K CB 0.012 32.565 32.500 0.090 0.000 0.757 55 K HN 0.313 nan 8.250 nan 0.000 0.456 56 A N 2.341 125.212 122.820 0.084 0.000 2.496 56 A HA 0.441 4.761 4.320 0.000 0.000 0.278 56 A C 1.170 178.826 177.584 0.119 0.000 1.137 56 A CA 0.953 53.041 52.037 0.084 0.000 0.805 56 A CB -1.215 17.826 19.000 0.070 0.000 1.077 56 A HN 0.983 nan 8.150 nan 0.000 0.513 57 G N 1.429 110.316 108.800 0.144 0.000 2.516 57 G HA2 0.163 4.123 3.960 0.000 0.000 0.220 57 G HA3 0.163 4.123 3.960 0.000 0.000 0.220 57 G C -0.036 174.874 174.900 0.018 0.000 1.165 57 G CA 0.571 45.806 45.100 0.225 0.000 1.013 57 G HN 2.495 nan 8.290 nan 0.000 0.590 58 H N -1.138 117.738 119.070 -0.323 0.000 6.029 58 H HA 0.173 4.729 4.556 0.000 0.000 0.807 58 H C 1.062 176.196 175.328 -0.324 0.000 1.833 58 H CA 1.336 57.104 56.048 -0.467 0.000 1.379 58 H CB -0.899 28.819 29.762 -0.073 0.000 4.511 58 H HN 0.622 nan 8.280 nan 0.000 0.663 59 Q N 0.888 120.424 119.800 -0.441 0.000 2.050 59 Q HA 0.108 4.449 4.340 0.000 0.000 0.202 59 Q C -0.244 175.557 176.000 -0.331 0.000 0.980 59 Q CA 2.279 57.895 55.803 -0.312 0.000 0.840 59 Q CB 0.451 29.070 28.738 -0.197 0.000 0.898 59 Q HN 0.544 nan 8.270 nan 0.000 0.424 60 T N -0.233 114.121 114.554 -0.333 0.000 3.169 60 T HA -0.004 4.346 4.350 0.000 0.000 0.430 60 T C -1.147 173.380 174.700 -0.287 0.000 0.768 60 T CA 0.269 62.163 62.100 -0.342 0.000 2.245 60 T CB -1.550 66.980 68.868 -0.565 0.000 1.727 60 T HN 0.414 nan 8.240 nan 0.000 0.730 61 S N 1.181 116.872 115.700 -0.015 0.000 2.462 61 S HA 0.961 5.431 4.470 0.000 0.000 0.294 61 S C 0.112 174.956 174.600 0.407 0.000 1.144 61 S CA -0.158 58.140 58.200 0.163 0.000 1.088 61 S CB 2.289 65.577 63.200 0.146 0.000 1.009 61 S HN 1.715 nan 8.310 nan 0.000 0.484 62 A N 2.111 125.227 122.820 0.493 0.000 2.566 62 A HA 0.760 5.080 4.320 0.000 0.000 0.290 62 A C -0.544 177.299 177.584 0.431 0.000 1.071 62 A CA -0.653 51.722 52.037 0.564 0.000 0.658 62 A CB 0.829 20.103 19.000 0.457 0.000 1.285 62 A HN 1.021 nan 8.150 nan 0.000 0.427 63 E N -0.747 119.694 120.200 0.402 0.000 2.703 63 E HA 0.479 4.829 4.350 0.000 0.000 0.214 63 E C -0.134 176.578 176.600 0.187 0.000 0.944 63 E CA 0.459 57.000 56.400 0.236 0.000 1.299 63 E CB 0.612 30.420 29.700 0.181 0.000 1.189 63 E HN 1.877 nan 8.360 nan 0.000 0.597 64 S N 0.991 116.818 115.700 0.212 0.000 4.070 64 S HA -0.062 4.408 4.470 0.000 0.000 0.602 64 S C -0.972 173.762 174.600 0.222 0.000 0.671 64 S CA 0.325 58.598 58.200 0.122 0.000 1.320 64 S CB -1.493 61.739 63.200 0.053 0.000 0.735 64 S HN 0.729 nan 8.310 nan 0.000 0.782 65 W N 2.187 123.508 121.300 0.034 0.000 1.639 65 W HA 0.634 5.294 4.660 0.000 0.000 0.307 65 W C 0.283 176.818 176.519 0.027 0.000 0.809 65 W CA -0.935 56.427 57.345 0.029 0.000 2.583 65 W CB -0.881 28.599 29.460 0.034 0.000 2.213 65 W HN 0.654 nan 8.180 nan 0.000 0.549 66 G N 1.613 110.409 108.800 -0.008 0.000 2.614 66 G HA2 0.350 4.310 3.960 0.000 0.000 0.239 66 G HA3 0.350 4.310 3.960 0.000 0.000 0.239 66 G C -0.582 174.326 174.900 0.013 0.000 1.240 66 G CA 0.277 45.335 45.100 -0.070 0.000 0.842 66 G HN 0.103 nan 8.290 nan 0.000 0.584 67 T N 0.455 115.002 114.554 -0.011 0.000 2.809 67 T HA 0.554 4.905 4.350 0.000 0.000 0.284 67 T C 0.594 175.299 174.700 0.008 0.000 0.992 67 T CA 0.001 62.119 62.100 0.029 0.000 0.957 67 T CB 1.608 70.500 68.868 0.039 0.000 0.942 67 T HN 0.780 nan 8.240 nan 0.000 0.439 68 G N 1.925 110.736 108.800 0.018 0.000 2.403 68 G HA2 0.465 4.425 3.960 0.000 0.000 0.259 68 G HA3 0.465 4.425 3.960 0.000 0.000 0.259 68 G C 0.191 175.095 174.900 0.007 0.000 1.244 68 G CA -0.314 44.791 45.100 0.008 0.000 0.849 68 G HN 0.662 nan 8.290 nan 0.000 0.532 69 R N 0.961 121.461 120.500 -0.001 0.000 4.379 69 R HA 0.607 4.947 4.340 0.000 0.000 0.112 69 R C 0.123 176.421 176.300 -0.004 0.000 0.659 69 R CA 0.771 56.871 56.100 -0.001 0.000 1.167 69 R CB 0.374 30.672 30.300 -0.003 0.000 1.572 69 R HN 1.106 nan 8.270 nan 0.000 0.426 70 A N -0.542 122.273 122.820 -0.008 0.000 2.606 70 A HA 0.298 4.618 4.320 0.000 0.000 0.303 70 A C -0.399 177.176 177.584 -0.015 0.000 0.981 70 A CA -0.298 51.732 52.037 -0.011 0.000 0.742 70 A CB 0.439 19.434 19.000 -0.009 0.000 1.229 70 A HN 0.015 nan 8.150 nan 0.000 0.401 71 V N 0.517 120.420 119.914 -0.018 0.000 2.951 71 V HA 0.468 4.589 4.120 0.000 0.000 0.255 71 V C 0.981 177.065 176.094 -0.016 0.000 1.088 71 V CA 2.988 65.278 62.300 -0.017 0.000 1.109 71 V CB -0.115 31.696 31.823 -0.020 0.000 0.724 71 V HN 2.274 nan 8.190 nan 0.000 0.471 72 A N -1.048 121.760 122.820 -0.019 0.000 3.963 72 A HA 0.505 4.825 4.320 0.000 0.000 0.283 72 A C 0.949 178.522 177.584 -0.019 0.000 1.085 72 A CA -0.004 52.023 52.037 -0.017 0.000 0.591 72 A CB 0.006 18.994 19.000 -0.021 0.000 1.632 72 A HN 0.022 nan 8.150 nan 0.000 0.761 73 R N -1.242 119.246 120.500 -0.019 0.000 2.066 73 R HA 0.246 4.586 4.340 0.000 0.000 0.232 73 R C 0.363 176.637 176.300 -0.043 0.000 1.131 73 R CA 1.836 57.921 56.100 -0.025 0.000 0.955 73 R CB -0.071 30.218 30.300 -0.018 0.000 0.851 73 R HN 0.767 nan 8.270 nan 0.000 0.432 74 I N -2.054 118.490 120.570 -0.043 0.000 5.379 74 I HA -0.139 4.032 4.170 0.000 0.000 0.284 74 I C -2.322 173.759 176.117 -0.060 0.000 1.802 74 I CA -0.193 61.078 61.300 -0.049 0.000 1.161 74 I CB -0.063 37.909 38.000 -0.048 0.000 3.348 74 I HN 0.129 nan 8.210 nan 0.000 0.439 75 P HA 0.241 nan 4.420 nan 0.000 0.289 75 P C -0.421 176.852 177.300 -0.045 0.000 1.303 75 P CA 0.365 63.434 63.100 -0.052 0.000 0.946 75 P CB 0.703 32.371 31.700 -0.054 0.000 1.454 76 R N -1.429 119.039 120.500 -0.054 0.000 0.970 76 R HA -0.063 4.277 4.340 0.000 0.000 0.431 76 R C -0.120 176.124 176.300 -0.093 0.000 1.364 76 R CA 0.357 56.408 56.100 -0.081 0.000 1.167 76 R CB -1.812 28.422 30.300 -0.110 0.000 3.395 76 R HN 0.068 nan 8.270 nan 0.000 0.514 77 V N 0.114 119.954 119.914 -0.124 0.000 3.368 77 V HA 0.387 4.507 4.120 0.000 0.000 0.255 77 V C 1.155 177.099 176.094 -0.250 0.000 1.466 77 V CA 2.480 64.709 62.300 -0.118 0.000 1.095 77 V CB 0.454 32.253 31.823 -0.040 0.000 0.899 77 V HN 1.493 nan 8.190 nan 0.000 0.440 78 G N 0.299 108.824 108.800 -0.458 0.000 2.475 78 G HA2 0.004 3.964 3.960 0.000 0.000 0.223 78 G HA3 0.004 3.964 3.960 0.000 0.000 0.223 78 G C 0.499 174.868 174.900 -0.885 0.000 1.201 78 G CA -0.224 44.205 45.100 -1.120 0.000 0.962 78 G HN 1.591 nan 8.290 nan 0.000 0.586 79 G N 0.268 108.406 108.800 -1.102 0.000 2.093 79 G HA2 0.599 4.559 3.960 0.000 0.000 0.250 79 G HA3 0.599 4.559 3.960 0.000 0.000 0.250 79 G C 0.708 175.523 174.900 -0.141 0.000 1.056 79 G CA 1.566 46.456 45.100 -0.351 0.000 0.916 79 G HN 2.316 nan 8.290 nan 0.000 0.421 80 G N 0.448 109.188 108.800 -0.100 0.000 2.299 80 G HA2 0.677 4.637 3.960 0.000 0.000 0.312 80 G HA3 0.677 4.637 3.960 0.000 0.000 0.312 80 G C -0.084 174.795 174.900 -0.036 0.000 1.654 80 G CA 0.501 45.536 45.100 -0.108 0.000 0.912 80 G HN 2.298 nan 8.290 nan 0.000 0.667 81 G N 1.714 110.487 108.800 -0.044 0.000 3.295 81 G HA2 0.407 4.367 3.960 0.000 0.000 0.686 81 G HA3 0.407 4.367 3.960 0.000 0.000 0.686 81 G C 0.782 175.672 174.900 -0.016 0.000 0.958 81 G CA 0.913 46.003 45.100 -0.017 0.000 0.787 81 G HN 3.017 nan 8.290 nan 0.000 0.523 82 T N -0.976 113.568 114.554 -0.016 0.000 3.549 82 T HA 0.215 4.566 4.350 0.000 0.000 0.398 82 T C 1.901 176.592 174.700 -0.015 0.000 0.766 82 T CA 2.157 64.249 62.100 -0.013 0.000 2.007 82 T CB -1.539 67.325 68.868 -0.007 0.000 1.727 82 T HN 2.481 nan 8.240 nan 0.000 0.693 83 G N 0.639 109.427 108.800 -0.020 0.000 3.364 83 G HA2 0.763 4.724 3.960 0.000 0.000 0.191 83 G HA3 0.763 4.724 3.960 0.000 0.000 0.191 83 G C -0.208 174.681 174.900 -0.019 0.000 1.352 83 G CA -0.497 44.591 45.100 -0.021 0.000 0.758 83 G HN 0.889 nan 8.290 nan 0.000 0.730 84 R N -1.507 118.981 120.500 -0.020 0.000 1.375 84 R HA -0.011 4.329 4.340 0.000 0.000 0.445 84 R C -0.246 176.037 176.300 -0.028 0.000 1.333 84 R CA 0.341 56.427 56.100 -0.023 0.000 1.298 84 R CB -1.641 28.640 30.300 -0.031 0.000 3.461 84 R HN 1.554 nan 8.270 nan 0.000 0.516 85 S N -1.426 114.260 115.700 -0.023 0.000 3.493 85 S HA 0.126 4.596 4.470 0.000 0.000 0.825 85 S C 0.645 175.220 174.600 -0.043 0.000 1.181 85 S CA 0.951 59.132 58.200 -0.032 0.000 1.045 85 S CB -0.536 62.624 63.200 -0.067 0.000 0.630 85 S HN 1.472 nan 8.310 nan 0.000 0.345 86 G N 0.665 109.431 108.800 -0.057 0.000 2.684 86 G HA2 0.323 4.283 3.960 0.000 0.000 0.107 86 G HA3 0.323 4.283 3.960 0.000 0.000 0.107 86 G C -0.020 174.835 174.900 -0.075 0.000 1.201 86 G CA 1.122 46.186 45.100 -0.060 0.000 1.113 86 G HN 0.950 nan 8.290 nan 0.000 0.356 87 Q N -0.119 119.651 119.800 -0.049 0.000 2.174 87 Q HA -0.151 4.189 4.340 0.000 0.000 0.427 87 Q C 1.337 177.360 176.000 0.039 0.000 0.692 87 Q CA 3.311 59.108 55.803 -0.010 0.000 0.909 87 Q CB -1.644 27.075 28.738 -0.032 0.000 3.026 87 Q HN 2.453 nan 8.270 nan 0.000 0.891 88 G N -1.519 107.294 108.800 0.023 0.000 2.254 88 G HA2 0.367 4.328 3.960 0.000 0.000 0.193 88 G HA3 0.367 4.328 3.960 0.000 0.000 0.193 88 G C 0.389 175.309 174.900 0.033 0.000 1.233 88 G CA 1.767 46.884 45.100 0.029 0.000 1.290 88 G HN 1.716 nan 8.290 nan 0.000 0.517 89 A N -1.888 120.962 122.820 0.049 0.000 1.528 89 A HA -0.201 4.119 4.320 0.000 0.000 0.214 89 A C 1.578 179.248 177.584 0.145 0.000 0.567 89 A CA 1.943 54.014 52.037 0.058 0.000 1.144 89 A CB -1.642 17.368 19.000 0.017 0.000 1.446 89 A HN 1.945 nan 8.150 nan 0.000 0.716 90 F N 1.063 121.010 119.950 -0.005 0.000 2.706 90 F HA 0.412 4.939 4.527 0.000 0.000 0.308 90 F C 1.575 177.381 175.800 0.011 0.000 1.095 90 F CA 0.739 58.749 58.000 0.017 0.000 1.244 90 F CB 0.672 39.683 39.000 0.019 0.000 1.063 90 F HN 1.317 nan 8.300 nan 0.000 0.582 91 G N 2.051 110.928 108.800 0.129 0.000 2.726 91 G HA2 -0.316 3.644 3.960 0.000 0.000 0.261 91 G HA3 -0.316 3.644 3.960 0.000 0.000 0.261 91 G C -0.916 173.938 174.900 -0.076 0.000 1.352 91 G CA -0.378 44.734 45.100 0.019 0.000 0.906 91 G HN 0.391 nan 8.290 nan 0.000 0.566 92 N N -0.513 118.093 118.700 -0.156 0.000 2.519 92 N HA 0.482 5.222 4.740 0.000 0.000 0.286 92 N C 0.289 175.696 175.510 -0.172 0.000 1.079 92 N CA -0.247 52.721 53.050 -0.135 0.000 0.878 92 N CB 1.562 39.957 38.487 -0.152 0.000 1.375 92 N HN 0.721 nan 8.380 nan 0.000 0.514 93 M N -0.018 119.517 119.600 -0.108 0.000 3.005 93 M HA -0.160 4.321 4.480 0.000 0.000 0.219 93 M C -1.146 175.131 176.300 -0.038 0.000 0.552 93 M CA 0.206 55.463 55.300 -0.073 0.000 0.818 93 M CB -1.820 30.731 32.600 -0.081 0.000 2.929 93 M HN 0.494 nan 8.290 nan 0.000 0.384 94 C N -0.156 119.128 119.300 -0.027 0.000 2.355 94 C HA 0.635 5.095 4.460 0.000 0.000 0.332 94 C C 1.619 176.604 174.990 -0.008 0.000 1.255 94 C CA -0.510 58.507 59.018 -0.002 0.000 1.792 94 C CB 1.548 29.299 27.740 0.017 0.000 2.300 94 C HN 0.562 nan 8.230 nan 0.000 0.515 95 R N 1.228 121.726 120.500 -0.004 0.000 2.565 95 R HA 0.271 4.611 4.340 0.000 0.000 0.347 95 R C 1.164 177.462 176.300 -0.002 0.000 1.010 95 R CA 0.368 56.464 56.100 -0.007 0.000 1.126 95 R CB 0.773 31.066 30.300 -0.010 0.000 1.331 95 R HN 0.955 nan 8.270 nan 0.000 0.552 96 G N -0.569 108.234 108.800 0.004 0.000 3.611 96 G HA2 0.043 4.003 3.960 0.000 0.000 0.207 96 G HA3 0.043 4.003 3.960 0.000 0.000 0.207 96 G C 0.555 175.462 174.900 0.012 0.000 1.548 96 G CA 0.250 45.352 45.100 0.005 0.000 0.855 96 G HN 0.262 nan 8.290 nan 0.000 0.804 97 G N 1.013 109.826 108.800 0.022 0.000 2.516 97 G HA2 0.479 4.439 3.960 0.000 0.000 0.276 97 G HA3 0.479 4.439 3.960 0.000 0.000 0.276 97 G C 0.570 175.496 174.900 0.045 0.000 1.390 97 G CA -0.011 45.110 45.100 0.035 0.000 1.050 97 G HN 0.681 nan 8.290 nan 0.000 0.519 98 R N -1.240 119.299 120.500 0.064 0.000 2.973 98 R HA 0.171 4.512 4.340 0.000 0.000 0.277 98 R C 0.919 177.263 176.300 0.074 0.000 1.000 98 R CA 0.685 56.829 56.100 0.072 0.000 1.175 98 R CB -0.489 29.869 30.300 0.097 0.000 1.113 98 R HN 0.655 nan 8.270 nan 0.000 0.495 99 M N -2.076 117.567 119.600 0.072 0.000 2.248 99 M HA 0.420 4.901 4.480 0.000 0.000 0.215 99 M C 0.280 176.676 176.300 0.161 0.000 1.103 99 M CA -0.285 55.066 55.300 0.086 0.000 1.154 99 M CB 0.178 32.813 32.600 0.058 0.000 1.218 99 M HN 0.409 nan 8.290 nan 0.000 0.623 100 F N -0.266 119.658 119.950 -0.043 0.000 2.727 100 F HA 0.562 5.089 4.527 0.000 0.000 0.302 100 F C 0.591 176.335 175.800 -0.092 0.000 1.097 100 F CA -0.371 57.593 58.000 -0.061 0.000 1.330 100 F CB 0.015 38.976 39.000 -0.064 0.000 1.084 100 F HN 0.632 nan 8.300 nan 0.000 0.578 101 A N -0.380 122.402 122.820 -0.064 0.000 2.519 101 A HA 0.398 4.718 4.320 0.000 0.000 0.236 101 A C -1.740 175.754 177.584 -0.150 0.000 0.875 101 A CA -0.370 51.539 52.037 -0.214 0.000 1.172 101 A CB -0.706 18.130 19.000 -0.275 0.000 1.211 101 A HN 0.036 nan 8.150 nan 0.000 0.454 102 P HA -0.237 nan 4.420 nan 0.000 0.022 102 P C 0.208 177.497 177.300 -0.018 0.000 0.927 102 P CA 2.467 65.554 63.100 -0.022 0.000 1.032 102 P CB -1.123 30.573 31.700 -0.007 0.000 1.900 103 T N -2.055 112.476 114.554 -0.037 0.000 0.587 103 T HA -0.198 4.153 4.350 0.000 0.000 0.768 103 T C -0.190 174.496 174.700 -0.023 0.000 0.992 103 T CA 0.519 62.605 62.100 -0.023 0.000 4.050 103 T CB -0.377 68.492 68.868 0.001 0.000 2.287 103 T HN 0.203 nan 8.240 nan 0.000 0.395 104 K N 2.326 122.702 120.400 -0.041 0.000 2.207 104 K HA 0.650 4.970 4.320 0.000 0.000 0.255 104 K C 0.000 176.677 176.600 0.129 0.000 0.941 104 K CA -0.641 55.618 56.287 -0.046 0.000 0.825 104 K CB 1.962 34.309 32.500 -0.256 0.000 1.119 104 K HN 0.505 nan 8.250 nan 0.000 0.430 105 T N 3.012 117.752 114.554 0.310 0.000 3.824 105 T HA 0.190 4.540 4.350 0.000 0.000 0.232 105 T C -0.920 173.965 174.700 0.308 0.000 0.927 105 T CA -0.423 61.841 62.100 0.274 0.000 1.620 105 T CB -0.369 68.609 68.868 0.184 0.000 0.762 105 T HN 0.767 nan 8.240 nan 0.000 0.619 106 W N 1.749 123.059 121.300 0.015 0.000 1.647 106 W HA -0.255 4.405 4.660 0.000 0.000 0.222 106 W C 0.598 177.124 176.519 0.011 0.000 0.792 106 W CA 0.809 58.157 57.345 0.004 0.000 1.039 106 W CB -0.941 28.510 29.460 -0.015 0.000 0.999 106 W HN 0.562 nan 8.180 nan 0.000 0.571 107 R N 1.348 122.024 120.500 0.293 0.000 2.339 107 R HA -0.210 4.130 4.340 0.000 0.000 0.240 107 R C 0.076 176.462 176.300 0.144 0.000 0.843 107 R CA 1.290 57.475 56.100 0.142 0.000 0.685 107 R CB -1.072 29.271 30.300 0.072 0.000 1.778 107 R HN 0.362 nan 8.270 nan 0.000 0.540 108 K N 1.896 122.369 120.400 0.122 0.000 2.349 108 K HA 0.027 4.347 4.320 0.000 0.000 0.288 108 K C 0.274 176.985 176.600 0.184 0.000 1.058 108 K CA -0.096 56.271 56.287 0.134 0.000 0.953 108 K CB 0.386 32.940 32.500 0.089 0.000 0.997 108 K HN 0.375 nan 8.250 nan 0.000 0.477 109 W N 4.254 125.568 121.300 0.023 0.000 4.473 109 W HA 0.052 4.712 4.660 0.000 0.000 0.236 109 W C -0.426 176.097 176.519 0.008 0.000 3.424 109 W CA 0.829 58.183 57.345 0.016 0.000 1.244 109 W CB -1.005 28.465 29.460 0.016 0.000 2.099 109 W HN 0.947 nan 8.180 nan 0.000 0.363 110 N N -0.038 118.778 118.700 0.194 0.000 6.033 110 N HA -0.232 4.508 4.740 0.000 0.000 0.390 110 N C -1.582 173.916 175.510 -0.019 0.000 0.990 110 N CA 1.096 54.141 53.050 -0.009 0.000 2.241 110 N CB -1.058 37.438 38.487 0.016 0.000 0.663 110 N HN 0.088 nan 8.380 nan 0.000 0.622 111 V N -0.353 119.526 119.914 -0.058 0.000 2.569 111 V HA 0.520 4.640 4.120 0.000 0.000 0.301 111 V C -0.400 175.672 176.094 -0.037 0.000 1.044 111 V CA -0.677 61.603 62.300 -0.032 0.000 0.874 111 V CB 1.539 33.331 31.823 -0.052 0.000 1.002 111 V HN 1.030 nan 8.190 nan 0.000 0.424 112 K N 4.211 124.598 120.400 -0.022 0.000 2.205 112 K HA 0.680 5.000 4.320 0.000 0.000 0.279 112 K C -0.375 176.192 176.600 -0.054 0.000 1.027 112 K CA -0.554 55.711 56.287 -0.037 0.000 0.932 112 K CB 1.515 33.997 32.500 -0.030 0.000 1.032 112 K HN 0.523 nan 8.250 nan 0.000 0.466 113 V N 0.212 120.082 119.914 -0.073 0.000 2.607 113 V HA 0.394 4.514 4.120 0.000 0.000 0.289 113 V C -0.402 175.596 176.094 -0.161 0.000 1.053 113 V CA -0.699 61.548 62.300 -0.089 0.000 0.996 113 V CB 0.838 32.616 31.823 -0.074 0.000 0.995 113 V HN 0.820 nan 8.190 nan 0.000 0.476 114 N N 1.788 120.393 118.700 -0.158 0.000 2.384 114 N HA 0.395 5.135 4.740 0.000 0.000 0.301 114 N C 0.557 175.928 175.510 -0.231 0.000 1.133 114 N CA -0.651 52.248 53.050 -0.253 0.000 0.853 114 N CB 1.524 39.946 38.487 -0.107 0.000 1.241 114 N HN 0.780 nan 8.380 nan 0.000 0.502 115 H N 1.061 120.118 119.070 -0.023 0.000 2.357 115 H HA -0.105 4.452 4.556 0.000 0.000 0.301 115 H C 1.550 176.834 175.328 -0.072 0.000 1.082 115 H CA 1.349 57.367 56.048 -0.050 0.000 1.342 115 H CB 0.029 29.752 29.762 -0.066 0.000 1.389 115 H HN 0.646 nan 8.280 nan 0.000 0.511 116 N N 1.682 120.407 118.700 0.043 0.000 2.142 116 N HA -0.156 4.584 4.740 0.000 0.000 0.186 116 N C 1.559 177.061 175.510 -0.014 0.000 1.023 116 N CA 0.986 54.003 53.050 -0.055 0.000 0.852 116 N CB -0.436 38.068 38.487 0.028 0.000 0.998 116 N HN 0.457 nan 8.380 nan 0.000 0.424 117 E N 0.581 120.849 120.200 0.113 0.000 2.106 117 E HA -0.099 4.252 4.350 0.000 0.000 0.192 117 E C 1.959 178.633 176.600 0.123 0.000 0.984 117 E CA 0.639 57.152 56.400 0.188 0.000 0.806 117 E CB 0.019 29.779 29.700 0.100 0.000 0.750 117 E HN 0.317 nan 8.360 nan 0.000 0.458 118 K N 1.650 122.073 120.400 0.040 0.000 2.057 118 K HA -0.162 4.158 4.320 0.000 0.000 0.206 118 K C 2.096 178.708 176.600 0.020 0.000 1.050 118 K CA 1.262 57.563 56.287 0.023 0.000 0.935 118 K CB 0.010 32.511 32.500 0.002 0.000 0.715 118 K HN 0.130 nan 8.250 nan 0.000 0.439 119 R N -1.459 119.021 120.500 -0.034 0.000 2.240 119 R HA -0.034 4.306 4.340 0.000 0.000 0.203 119 R C 1.684 177.945 176.300 -0.066 0.000 1.011 119 R CA 0.543 56.600 56.100 -0.072 0.000 1.007 119 R CB -0.473 29.744 30.300 -0.138 0.000 0.911 119 R HN 0.055 nan 8.270 nan 0.000 0.468 120 Y N 1.661 121.975 120.300 0.023 0.000 2.220 120 Y HA 0.077 4.628 4.550 0.000 0.000 0.291 120 Y C 2.798 178.713 175.900 0.025 0.000 1.129 120 Y CA 1.021 59.136 58.100 0.024 0.000 1.161 120 Y CB -0.423 38.049 38.460 0.021 0.000 0.997 120 Y HN 0.201 nan 8.280 nan 0.000 0.522 121 A N -0.218 122.714 122.820 0.186 0.000 1.898 121 A HA -0.196 4.125 4.320 0.000 0.000 0.216 121 A C 2.342 179.979 177.584 0.088 0.000 1.181 121 A CA 2.369 54.475 52.037 0.116 0.000 0.620 121 A CB -1.315 17.734 19.000 0.082 0.000 0.819 121 A HN 0.503 nan 8.150 nan 0.000 0.442 122 T N -2.041 112.558 114.554 0.075 0.000 2.821 122 T HA 0.094 4.444 4.350 0.000 0.000 0.267 122 T C 1.968 176.712 174.700 0.073 0.000 1.046 122 T CA 1.549 63.688 62.100 0.066 0.000 1.139 122 T CB -0.586 68.314 68.868 0.053 0.000 0.871 122 T HN 0.533 nan 8.240 nan 0.000 0.454 123 A N 2.389 125.259 122.820 0.084 0.000 1.902 123 A HA -0.034 4.286 4.320 0.000 0.000 0.217 123 A C 2.752 180.386 177.584 0.082 0.000 1.181 123 A CA 2.243 54.334 52.037 0.090 0.000 0.623 123 A CB -1.109 17.959 19.000 0.112 0.000 0.818 123 A HN 0.744 nan 8.150 nan 0.000 0.443 124 S N 0.084 115.837 115.700 0.088 0.000 2.402 124 S HA 0.102 4.572 4.470 0.000 0.000 0.229 124 S C 2.069 176.690 174.600 0.035 0.000 1.021 124 S CA 1.159 59.397 58.200 0.063 0.000 0.974 124 S CB -0.598 62.641 63.200 0.066 0.000 0.800 124 S HN 0.846 nan 8.310 nan 0.000 0.484 125 A N 1.850 124.693 122.820 0.039 0.000 1.930 125 A HA 0.188 4.508 4.320 0.000 0.000 0.217 125 A C 2.157 179.739 177.584 -0.003 0.000 1.175 125 A CA 1.255 53.307 52.037 0.025 0.000 0.627 125 A CB -0.723 18.303 19.000 0.044 0.000 0.815 125 A HN 0.583 nan 8.150 nan 0.000 0.443 126 I N -0.744 119.817 120.570 -0.015 0.000 2.928 126 I HA -0.083 4.087 4.170 0.000 0.000 0.266 126 I C 2.219 178.138 176.117 -0.330 0.000 1.234 126 I CA 0.763 61.990 61.300 -0.123 0.000 1.483 126 I CB 0.052 38.051 38.000 -0.001 0.000 1.097 126 I HN 0.328 nan 8.210 nan 0.000 0.455 127 A N 0.208 122.950 122.820 -0.130 0.000 2.345 127 A HA 0.522 4.842 4.320 0.000 0.000 0.225 127 A C 1.804 179.352 177.584 -0.060 0.000 1.243 127 A CA 0.592 52.577 52.037 -0.086 0.000 0.875 127 A CB -0.178 18.833 19.000 0.018 0.000 0.929 127 A HN 0.301 nan 8.150 nan 0.000 0.502 128 A N -0.540 122.241 122.820 -0.065 0.000 2.390 128 A HA 0.297 4.617 4.320 0.000 0.000 0.232 128 A C 1.514 179.089 177.584 -0.016 0.000 1.233 128 A CA 1.091 53.116 52.037 -0.021 0.000 0.907 128 A CB -0.359 18.639 19.000 -0.003 0.000 0.967 128 A HN 0.507 nan 8.150 nan 0.000 0.512 129 T N -4.499 110.012 114.554 -0.071 0.000 3.085 129 T HA 0.486 4.836 4.350 0.000 0.000 0.264 129 T C 1.039 175.747 174.700 0.013 0.000 1.019 129 T CA 0.667 62.769 62.100 0.004 0.000 0.910 129 T CB 0.537 69.454 68.868 0.081 0.000 1.059 129 T HN 0.376 nan 8.240 nan 0.000 0.542 130 A N 0.879 123.677 122.820 -0.036 0.000 2.387 130 A HA 0.662 4.982 4.320 0.000 0.000 0.234 130 A C 1.053 178.707 177.584 0.117 0.000 1.253 130 A CA -0.255 51.837 52.037 0.093 0.000 0.894 130 A CB -0.162 18.908 19.000 0.117 0.000 0.963 130 A HN 0.387 nan 8.150 nan 0.000 0.508 131 V N -1.846 118.122 119.914 0.089 0.000 4.523 131 V HA 0.719 4.839 4.120 0.000 0.000 0.270 131 V C 1.499 177.648 176.094 0.092 0.000 1.181 131 V CA 0.424 62.772 62.300 0.079 0.000 0.737 131 V CB 0.635 32.494 31.823 0.060 0.000 1.207 131 V HN 0.530 nan 8.190 nan 0.000 0.389 132 A N -0.769 122.093 122.820 0.069 0.000 1.583 132 A HA 0.094 4.415 4.320 0.000 0.000 0.191 132 A C 1.459 179.060 177.584 0.027 0.000 2.021 132 A CA 0.759 52.829 52.037 0.054 0.000 1.623 132 A CB -0.943 18.085 19.000 0.046 0.000 1.582 132 A HN 0.974 nan 8.150 nan 0.000 0.283 133 S N 0.197 115.913 115.700 0.027 0.000 2.556 133 S HA 0.377 4.847 4.470 0.000 0.000 0.216 133 S C 1.014 175.625 174.600 0.018 0.000 0.970 133 S CA 0.506 58.714 58.200 0.014 0.000 0.912 133 S CB -0.219 62.988 63.200 0.012 0.000 0.790 133 S HN 0.379 nan 8.310 nan 0.000 0.504 134 L N 0.713 121.957 121.223 0.035 0.000 2.640 134 L HA 0.296 4.636 4.340 0.000 0.000 0.230 134 L C 1.659 178.568 176.870 0.064 0.000 1.123 134 L CA -0.036 54.828 54.840 0.040 0.000 0.900 134 L CB 0.075 42.161 42.059 0.046 0.000 1.146 134 L HN 0.176 nan 8.230 nan 0.000 0.484 135 V N -0.170 119.789 119.914 0.076 0.000 2.323 135 V HA -0.212 3.908 4.120 0.000 0.000 0.244 135 V C 2.336 178.509 176.094 0.132 0.000 1.041 135 V CA 1.153 63.541 62.300 0.146 0.000 1.025 135 V CB -0.132 31.701 31.823 0.017 0.000 0.656 135 V HN 0.330 nan 8.190 nan 0.000 0.451 136 L N 0.191 121.431 121.223 0.029 0.000 2.093 136 L HA -0.076 4.264 4.340 0.000 0.000 0.208 136 L C 2.682 179.538 176.870 -0.024 0.000 1.085 136 L CA 2.224 57.062 54.840 -0.004 0.000 0.755 136 L CB -1.471 40.574 42.059 -0.024 0.000 0.904 136 L HN 0.391 nan 8.230 nan 0.000 0.435 137 A N -0.124 122.685 122.820 -0.018 0.000 1.902 137 A HA -0.248 4.072 4.320 0.000 0.000 0.217 137 A C 2.483 180.030 177.584 -0.063 0.000 1.181 137 A CA 1.712 53.730 52.037 -0.032 0.000 0.623 137 A CB -0.528 18.465 19.000 -0.013 0.000 0.818 137 A HN 0.382 nan 8.150 nan 0.000 0.443 138 R N -0.657 119.798 120.500 -0.074 0.000 2.073 138 R HA 0.069 4.409 4.340 0.000 0.000 0.234 138 R C 0.829 176.984 176.300 -0.242 0.000 1.134 138 R CA 1.349 57.365 56.100 -0.141 0.000 0.952 138 R CB -0.264 29.931 30.300 -0.175 0.000 0.850 138 R HN 0.881 nan 8.270 nan 0.000 0.433 139 G N 0.939 109.575 108.800 -0.273 0.000 2.743 139 G HA2 -0.048 3.912 3.960 0.000 0.000 0.192 139 G HA3 -0.048 3.912 3.960 0.000 0.000 0.192 139 G C -1.472 173.290 174.900 -0.230 0.000 1.077 139 G CA -0.189 44.785 45.100 -0.211 0.000 0.956 139 G HN 0.680 nan 8.290 nan 0.000 0.556 140 H N -1.662 117.389 119.070 -0.031 0.000 3.064 140 H HA 0.861 5.418 4.556 0.000 0.000 0.352 140 H C -0.786 174.478 175.328 -0.106 0.000 1.260 140 H CA -1.332 54.697 56.048 -0.033 0.000 1.160 140 H CB 1.047 30.833 29.762 0.040 0.000 1.879 140 H HN 0.234 nan 8.280 nan 0.000 0.544 141 R N 1.419 121.932 120.500 0.022 0.000 2.494 141 R HA 0.632 4.972 4.340 0.000 0.000 0.305 141 R C -1.632 174.556 176.300 -0.188 0.000 0.959 141 R CA -0.928 55.129 56.100 -0.072 0.000 0.864 141 R CB 1.756 32.040 30.300 -0.027 0.000 1.159 141 R HN 0.584 nan 8.270 nan 0.000 0.446 142 V N 4.977 124.735 119.914 -0.261 0.000 2.443 142 V HA 0.250 4.370 4.120 0.000 0.000 0.293 142 V C 0.856 176.860 176.094 -0.149 0.000 1.021 142 V CA -0.638 61.473 62.300 -0.315 0.000 0.848 142 V CB 1.842 33.324 31.823 -0.569 0.000 0.998 142 V HN 0.698 nan 8.190 nan 0.000 0.424 143 E N 2.244 122.399 120.200 -0.075 0.000 2.076 143 E HA -0.049 4.301 4.350 0.000 0.000 0.190 143 E C 0.975 177.553 176.600 -0.038 0.000 0.979 143 E CA 0.436 56.812 56.400 -0.041 0.000 0.807 143 E CB 0.308 30.001 29.700 -0.011 0.000 0.761 143 E HN 0.625 nan 8.360 nan 0.000 0.454 144 K N 1.374 121.756 120.400 -0.029 0.000 2.436 144 K HA 0.165 4.485 4.320 0.000 0.000 0.275 144 K C 0.052 176.633 176.600 -0.032 0.000 0.999 144 K CA 0.069 56.343 56.287 -0.021 0.000 0.980 144 K CB 0.370 32.872 32.500 0.003 0.000 0.919 144 K HN 0.065 nan 8.250 nan 0.000 0.484 145 I N 3.786 124.337 120.570 -0.032 0.000 2.722 145 I HA 0.499 4.669 4.170 0.000 0.000 0.295 145 I C -2.551 173.542 176.117 -0.040 0.000 1.161 145 I CA -1.629 59.653 61.300 -0.029 0.000 1.032 145 I CB 2.340 40.327 38.000 -0.022 0.000 1.244 145 I HN 0.689 nan 8.210 nan 0.000 0.421 146 P HA 0.291 nan 4.420 nan 0.000 0.270 146 P C -0.735 176.552 177.300 -0.022 0.000 1.284 146 P CA 0.968 64.056 63.100 -0.019 0.000 0.780 146 P CB 0.099 31.797 31.700 -0.003 0.000 1.892 147 E N -0.729 119.467 120.200 -0.006 0.000 2.476 147 E HA -0.226 4.124 4.350 0.000 0.000 0.251 147 E C -0.601 176.044 176.600 0.074 0.000 1.130 147 E CA 0.016 56.422 56.400 0.010 0.000 0.736 147 E CB -2.423 27.153 29.700 -0.207 0.000 1.298 147 E HN 0.389 nan 8.360 nan 0.000 0.400 148 I N 1.449 122.078 120.570 0.098 0.000 2.377 148 I HA 0.388 4.558 4.170 0.000 0.000 0.293 148 I C -1.844 174.390 176.117 0.194 0.000 0.987 148 I CA -2.602 58.791 61.300 0.154 0.000 1.185 148 I CB 1.040 39.111 38.000 0.118 0.000 1.341 148 I HN 0.032 nan 8.210 nan 0.000 0.455 149 P HA 0.224 nan 4.420 nan 0.000 0.275 149 P C -0.776 176.745 177.300 0.368 0.000 1.227 149 P CA -0.318 63.013 63.100 0.385 0.000 0.781 149 P CB 0.819 32.873 31.700 0.589 0.000 0.906 150 L N 1.522 122.928 121.223 0.305 0.000 2.483 150 L HA 0.204 4.544 4.340 0.000 0.000 0.275 150 L C 0.438 177.458 176.870 0.249 0.000 1.220 150 L CA -0.253 54.716 54.840 0.214 0.000 0.833 150 L CB 0.006 42.144 42.059 0.132 0.000 1.102 150 L HN 0.144 nan 8.230 nan 0.000 0.490 151 V N 2.511 122.548 119.914 0.205 0.000 2.735 151 V HA 0.629 4.749 4.120 0.000 0.000 0.310 151 V C -0.015 176.157 176.094 0.129 0.000 1.061 151 V CA -0.560 61.855 62.300 0.191 0.000 0.913 151 V CB 2.286 34.215 31.823 0.177 0.000 1.005 151 V HN 0.508 nan 8.190 nan 0.000 0.428 152 V N 1.627 121.579 119.914 0.064 0.000 3.160 152 V HA 0.573 4.693 4.120 0.000 0.000 0.310 152 V C 0.062 176.118 176.094 -0.063 0.000 1.181 152 V CA -0.572 61.727 62.300 -0.002 0.000 1.047 152 V CB 2.645 34.446 31.823 -0.037 0.000 1.068 152 V HN 0.883 nan 8.190 nan 0.000 0.441 153 S N 0.167 115.811 115.700 -0.092 0.000 2.655 153 S HA 0.173 4.643 4.470 0.000 0.000 0.265 153 S C 1.231 175.672 174.600 -0.265 0.000 1.240 153 S CA 0.351 58.474 58.200 -0.128 0.000 0.986 153 S CB 1.276 64.430 63.200 -0.078 0.000 0.985 153 S HN 0.962 nan 8.310 nan 0.000 0.562 154 T N 0.381 114.789 114.554 -0.244 0.000 3.072 154 T HA -0.052 4.298 4.350 0.000 0.000 0.266 154 T C 0.727 175.344 174.700 -0.139 0.000 1.127 154 T CA 0.868 62.796 62.100 -0.288 0.000 1.107 154 T CB -0.537 68.298 68.868 -0.054 0.000 0.910 154 T HN 0.433 nan 8.240 nan 0.000 0.513 155 D N 1.021 121.364 120.400 -0.096 0.000 2.363 155 D HA 0.005 4.646 4.640 0.000 0.000 0.220 155 D C 1.989 178.267 176.300 -0.037 0.000 0.994 155 D CA 0.031 54.008 54.000 -0.039 0.000 0.890 155 D CB 0.019 40.801 40.800 -0.029 0.000 0.906 155 D HN 0.345 nan 8.370 nan 0.000 0.530 156 L N 1.393 122.567 121.223 -0.083 0.000 2.131 156 L HA -0.134 4.206 4.340 0.000 0.000 0.210 156 L C 2.128 179.006 176.870 0.013 0.000 1.092 156 L CA 1.616 56.422 54.840 -0.056 0.000 0.759 156 L CB -0.309 41.680 42.059 -0.117 0.000 0.903 156 L HN -0.025 nan 8.230 nan 0.000 0.435 157 E N -0.131 120.111 120.200 0.069 0.000 2.077 157 E HA -0.165 4.185 4.350 0.000 0.000 0.193 157 E C 2.031 178.675 176.600 0.073 0.000 0.989 157 E CA 1.472 57.953 56.400 0.135 0.000 0.800 157 E CB 0.225 30.070 29.700 0.241 0.000 0.746 157 E HN 0.485 nan 8.360 nan 0.000 0.452 158 S N 1.118 116.848 115.700 0.050 0.000 2.368 158 S HA -0.095 4.375 4.470 0.000 0.000 0.225 158 S C 1.498 176.113 174.600 0.025 0.000 1.030 158 S CA 0.593 58.813 58.200 0.035 0.000 0.999 158 S CB -0.365 62.850 63.200 0.025 0.000 0.844 158 S HN 0.472 nan 8.310 nan 0.000 0.459 159 I N 2.485 123.066 120.570 0.019 0.000 2.683 159 I HA -0.043 4.128 4.170 0.000 0.000 0.286 159 I C 0.562 176.688 176.117 0.016 0.000 1.175 159 I CA -0.020 61.288 61.300 0.014 0.000 1.429 159 I CB 0.249 38.254 38.000 0.008 0.000 1.371 159 I HN 0.252 nan 8.210 nan 0.000 0.569 160 Q N 3.730 123.538 119.800 0.013 0.000 1.436 160 Q HA -0.267 4.074 4.340 0.000 0.000 0.307 160 Q C -0.192 175.813 176.000 0.008 0.000 0.896 160 Q CA 1.336 57.145 55.803 0.010 0.000 0.875 160 Q CB -1.264 27.480 28.738 0.011 0.000 3.286 160 Q HN 0.783 nan 8.270 nan 0.000 0.550 161 K N 1.921 122.325 120.400 0.008 0.000 2.524 161 K HA 0.092 4.413 4.320 0.000 0.000 0.279 161 K C 1.488 178.093 176.600 0.008 0.000 0.993 161 K CA 1.125 57.417 56.287 0.008 0.000 1.030 161 K CB 0.085 32.590 32.500 0.008 0.000 0.891 161 K HN 0.481 nan 8.250 nan 0.000 0.488 162 T N 2.302 116.861 114.554 0.009 0.000 2.821 162 T HA -0.097 4.253 4.350 0.000 0.000 0.267 162 T C 1.152 175.860 174.700 0.014 0.000 1.046 162 T CA 1.183 63.289 62.100 0.010 0.000 1.139 162 T CB -0.034 68.839 68.868 0.009 0.000 0.871 162 T HN 0.364 nan 8.240 nan 0.000 0.454 163 K N 0.887 121.295 120.400 0.014 0.000 2.418 163 K HA 0.126 4.446 4.320 0.000 0.000 0.195 163 K C 1.855 178.465 176.600 0.016 0.000 1.035 163 K CA 0.505 56.802 56.287 0.017 0.000 1.003 163 K CB 0.083 32.591 32.500 0.013 0.000 0.793 163 K HN 0.207 nan 8.250 nan 0.000 0.494 164 E N -0.515 119.693 120.200 0.013 0.000 2.474 164 E HA 0.149 4.499 4.350 0.000 0.000 0.194 164 E C 1.430 178.038 176.600 0.012 0.000 1.041 164 E CA 0.378 56.784 56.400 0.010 0.000 0.874 164 E CB 0.249 29.953 29.700 0.006 0.000 0.914 164 E HN 0.266 nan 8.360 nan 0.000 0.498 165 A N 0.152 122.981 122.820 0.016 0.000 1.897 165 A HA -0.094 4.226 4.320 0.000 0.000 0.215 165 A C 2.220 179.827 177.584 0.039 0.000 1.181 165 A CA 1.041 53.089 52.037 0.018 0.000 0.620 165 A CB -0.422 18.586 19.000 0.014 0.000 0.821 165 A HN 0.152 nan 8.150 nan 0.000 0.443 166 V N 0.027 119.973 119.914 0.054 0.000 2.427 166 V HA -0.214 3.907 4.120 0.000 0.000 0.248 166 V C 2.998 179.132 176.094 0.066 0.000 1.051 166 V CA 1.796 64.155 62.300 0.099 0.000 1.048 166 V CB -1.300 30.581 31.823 0.097 0.000 0.666 166 V HN 0.578 nan 8.190 nan 0.000 0.456 167 A N 0.121 122.957 122.820 0.027 0.000 1.933 167 A HA -0.061 4.259 4.320 0.000 0.000 0.218 167 A C 2.409 179.995 177.584 0.003 0.000 1.175 167 A CA 1.979 54.018 52.037 0.003 0.000 0.628 167 A CB -0.656 18.345 19.000 0.001 0.000 0.814 167 A HN 0.559 nan 8.150 nan 0.000 0.444 168 A N -0.388 122.440 122.820 0.013 0.000 1.898 168 A HA 0.053 4.373 4.320 0.000 0.000 0.216 168 A C 2.108 179.705 177.584 0.022 0.000 1.181 168 A CA 1.351 53.392 52.037 0.008 0.000 0.620 168 A CB -0.503 18.496 19.000 -0.002 0.000 0.819 168 A HN 0.450 nan 8.150 nan 0.000 0.442 169 L N -0.303 120.958 121.223 0.062 0.000 2.217 169 L HA -0.156 4.184 4.340 0.000 0.000 0.211 169 L C 2.507 179.459 176.870 0.136 0.000 1.107 169 L CA 1.557 56.468 54.840 0.119 0.000 0.783 169 L CB -0.313 41.867 42.059 0.203 0.000 0.919 169 L HN 0.554 nan 8.230 nan 0.000 0.442 170 K N 0.625 121.038 120.400 0.022 0.000 2.097 170 K HA -0.060 4.260 4.320 0.000 0.000 0.205 170 K C 1.969 178.545 176.600 -0.041 0.000 1.050 170 K CA 1.420 57.631 56.287 -0.128 0.000 0.938 170 K CB -0.618 31.730 32.500 -0.252 0.000 0.718 170 K HN 0.090 nan 8.250 nan 0.000 0.442 171 A N 1.417 124.230 122.820 -0.012 0.000 1.898 171 A HA -0.062 4.258 4.320 0.000 0.000 0.216 171 A C 2.398 179.993 177.584 0.018 0.000 1.181 171 A CA 1.747 53.783 52.037 -0.000 0.000 0.620 171 A CB -0.873 18.130 19.000 0.005 0.000 0.819 171 A HN 0.307 nan 8.150 nan 0.000 0.442 172 V N -2.534 117.403 119.914 0.038 0.000 3.129 172 V HA 0.336 4.456 4.120 0.000 0.000 0.259 172 V C 1.468 177.641 176.094 0.131 0.000 1.116 172 V CA 0.190 62.529 62.300 0.065 0.000 1.127 172 V CB -1.974 29.865 31.823 0.027 0.000 0.742 172 V HN 1.162 nan 8.190 nan 0.000 0.474 173 G N 1.307 110.178 108.800 0.117 0.000 2.072 173 G HA2 0.120 4.080 3.960 0.000 0.000 0.242 173 G HA3 0.120 4.080 3.960 0.000 0.000 0.242 173 G C 0.760 175.746 174.900 0.145 0.000 0.694 173 G CA 0.722 45.897 45.100 0.125 0.000 1.084 173 G HN 2.134 nan 8.290 nan 0.000 0.350 174 A N 0.801 123.752 122.820 0.217 0.000 6.069 174 A HA 0.007 4.327 4.320 0.000 0.000 0.278 174 A C 1.189 178.903 177.584 0.217 0.000 2.017 174 A CA 2.592 54.794 52.037 0.273 0.000 0.717 174 A CB -1.197 17.976 19.000 0.288 0.000 1.159 174 A HN 2.897 nan 8.150 nan 0.000 0.378 175 H N -3.575 115.540 119.070 0.074 0.000 4.773 175 H HA -0.204 4.352 4.556 0.000 0.000 0.067 175 H C 1.606 176.956 175.328 0.037 0.000 0.606 175 H CA 3.232 59.305 56.048 0.041 0.000 0.950 175 H CB -1.759 28.020 29.762 0.029 0.000 0.425 175 H HN 1.156 nan 8.280 nan 0.000 0.800 176 S N -0.087 115.645 115.700 0.054 0.000 2.522 176 S HA -0.017 4.453 4.470 0.000 0.000 0.227 176 S C 1.375 175.976 174.600 0.002 0.000 0.986 176 S CA 0.910 59.112 58.200 0.004 0.000 0.929 176 S CB 0.013 63.248 63.200 0.057 0.000 0.769 176 S HN 0.580 nan 8.310 nan 0.000 0.529 177 D N 1.026 121.449 120.400 0.039 0.000 2.277 177 D HA 0.015 4.655 4.640 0.000 0.000 0.208 177 D C 1.103 177.427 176.300 0.040 0.000 0.962 177 D CA 0.670 54.709 54.000 0.066 0.000 0.865 177 D CB 0.044 40.931 40.800 0.145 0.000 0.939 177 D HN 0.228 nan 8.370 nan 0.000 0.510 178 L N -0.299 120.915 121.223 -0.015 0.000 2.640 178 L HA 0.260 4.600 4.340 0.000 0.000 0.230 178 L C 1.482 178.308 176.870 -0.073 0.000 1.123 178 L CA 0.181 54.996 54.840 -0.041 0.000 0.900 178 L CB 0.335 42.356 42.059 -0.064 0.000 1.146 178 L HN 0.046 nan 8.230 nan 0.000 0.484 179 L N -0.928 120.244 121.223 -0.085 0.000 2.554 179 L HA 0.083 4.423 4.340 0.000 0.000 0.225 179 L C 2.281 179.129 176.870 -0.037 0.000 1.104 179 L CA 0.260 55.055 54.840 -0.075 0.000 0.866 179 L CB -0.078 41.929 42.059 -0.088 0.000 1.047 179 L HN 0.217 nan 8.230 nan 0.000 0.468 180 K N 0.555 120.942 120.400 -0.022 0.000 2.062 180 K HA -0.093 4.227 4.320 0.000 0.000 0.205 180 K C 1.939 178.529 176.600 -0.016 0.000 1.051 180 K CA 1.040 57.319 56.287 -0.013 0.000 0.941 180 K CB 0.206 32.708 32.500 0.003 0.000 0.719 180 K HN 0.077 nan 8.250 nan 0.000 0.440 181 V N 1.928 121.835 119.914 -0.012 0.000 2.427 181 V HA -0.210 3.910 4.120 0.000 0.000 0.248 181 V C 1.872 177.957 176.094 -0.016 0.000 1.051 181 V CA 1.456 63.750 62.300 -0.011 0.000 1.048 181 V CB -0.466 31.355 31.823 -0.004 0.000 0.666 181 V HN 0.390 nan 8.190 nan 0.000 0.456 182 L N -1.816 119.396 121.223 -0.018 0.000 2.592 182 L HA 0.374 4.714 4.340 0.000 0.000 0.227 182 L C 0.645 177.508 176.870 -0.010 0.000 1.127 182 L CA 0.699 55.530 54.840 -0.014 0.000 0.884 182 L CB -0.853 41.194 42.059 -0.019 0.000 1.065 182 L HN 0.089 nan 8.230 nan 0.000 0.457 183 K N 0.113 120.505 120.400 -0.013 0.000 2.203 183 K HA 0.496 4.816 4.320 0.000 0.000 0.251 183 K C -0.394 176.200 176.600 -0.010 0.000 0.944 183 K CA -0.600 55.681 56.287 -0.009 0.000 0.829 183 K CB 1.476 33.968 32.500 -0.012 0.000 1.125 183 K HN 0.065 nan 8.250 nan 0.000 0.430 184 S N 3.824 119.524 115.700 0.001 0.000 2.555 184 S HA -0.006 4.464 4.470 0.000 0.000 0.293 184 S C 0.852 175.442 174.600 -0.015 0.000 1.248 184 S CA -0.126 58.077 58.200 0.006 0.000 1.096 184 S CB 0.488 63.705 63.200 0.028 0.000 0.881 184 S HN 0.494 nan 8.310 nan 0.000 0.498 185 K N 3.371 123.740 120.400 -0.052 0.000 2.366 185 K HA -0.182 4.138 4.320 0.000 0.000 0.202 185 K C 1.869 178.410 176.600 -0.097 0.000 1.045 185 K CA 0.921 57.144 56.287 -0.107 0.000 0.934 185 K CB -0.121 32.269 32.500 -0.183 0.000 0.746 185 K HN 0.565 nan 8.250 nan 0.000 0.470 186 K N 0.944 121.321 120.400 -0.038 0.000 2.044 186 K HA -0.168 4.152 4.320 0.000 0.000 0.210 186 K C 0.913 177.541 176.600 0.046 0.000 1.049 186 K CA 1.066 57.347 56.287 -0.009 0.000 0.927 186 K CB -0.131 32.371 32.500 0.004 0.000 0.713 186 K HN 0.052 nan 8.250 nan 0.000 0.443 187 L N -1.378 119.897 121.223 0.086 0.000 7.039 187 L HA -0.346 3.994 4.340 0.000 0.000 0.061 187 L C -0.015 176.960 176.870 0.175 0.000 1.415 187 L CA 1.017 55.956 54.840 0.166 0.000 1.678 187 L CB -0.781 41.468 42.059 0.315 0.000 2.698 187 L HN 0.336 nan 8.230 nan 0.000 1.079 188 R N 0.182 120.816 120.500 0.224 0.000 2.534 188 R HA 0.751 5.091 4.340 0.000 0.000 0.301 188 R C -0.512 175.901 176.300 0.189 0.000 0.961 188 R CA -0.063 56.127 56.100 0.151 0.000 0.871 188 R CB 1.744 32.088 30.300 0.074 0.000 1.170 188 R HN 0.638 nan 8.270 nan 0.000 0.446 189 A N 1.428 124.345 122.820 0.161 0.000 2.294 189 A HA 0.758 5.078 4.320 0.000 0.000 0.330 189 A C 0.628 178.254 177.584 0.069 0.000 1.133 189 A CA -0.074 52.055 52.037 0.153 0.000 0.836 189 A CB 1.176 20.282 19.000 0.176 0.000 1.190 189 A HN 0.727 nan 8.150 nan 0.000 0.492 190 G N -0.152 108.670 108.800 0.037 0.000 3.286 190 G HA2 0.239 4.200 3.960 0.000 0.000 0.173 190 G HA3 0.239 4.200 3.960 0.000 0.000 0.173 190 G C 0.692 175.623 174.900 0.052 0.000 1.704 190 G CA -0.035 45.072 45.100 0.012 0.000 1.041 190 G HN 0.674 nan 8.290 nan 0.000 0.561 191 K N 0.207 120.633 120.400 0.043 0.000 2.366 191 K HA 0.057 4.377 4.320 0.000 0.000 0.198 191 K C 2.207 178.862 176.600 0.091 0.000 1.044 191 K CA 0.573 56.899 56.287 0.065 0.000 0.973 191 K CB 0.119 32.634 32.500 0.026 0.000 0.767 191 K HN 0.338 nan 8.250 nan 0.000 0.475 192 G N 1.346 110.196 108.800 0.083 0.000 2.920 192 G HA2 -0.155 3.805 3.960 0.000 0.000 0.208 192 G HA3 -0.155 3.805 3.960 0.000 0.000 0.208 192 G C 1.340 176.317 174.900 0.128 0.000 1.159 192 G CA -0.000 45.160 45.100 0.099 0.000 0.784 192 G HN 0.041 nan 8.290 nan 0.000 0.535 193 K N 0.205 120.686 120.400 0.135 0.000 2.097 193 K HA -0.110 4.210 4.320 0.000 0.000 0.205 193 K C 1.782 178.463 176.600 0.135 0.000 1.050 193 K CA 0.716 57.077 56.287 0.123 0.000 0.938 193 K CB -0.341 32.222 32.500 0.105 0.000 0.718 193 K HN 0.429 nan 8.250 nan 0.000 0.442 194 Y N 1.011 121.343 120.300 0.054 0.000 2.128 194 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 194 Y C 1.894 177.828 175.900 0.058 0.000 1.154 194 Y CA 1.913 60.050 58.100 0.061 0.000 1.149 194 Y CB 0.258 38.764 38.460 0.076 0.000 0.976 194 Y HN 0.027 nan 8.280 nan 0.000 0.505 195 R N -0.175 120.500 120.500 0.293 0.000 2.397 195 R HA 0.126 4.466 4.340 0.000 0.000 0.241 195 R C -0.683 175.685 176.300 0.115 0.000 0.914 195 R CA 0.247 56.467 56.100 0.199 0.000 1.071 195 R CB 0.164 30.556 30.300 0.154 0.000 1.116 195 R HN 0.282 nan 8.270 nan 0.000 0.524 196 N N 0.944 119.709 118.700 0.108 0.000 3.996 196 N HA -0.173 4.567 4.740 0.000 0.000 0.296 196 N C -0.181 175.384 175.510 0.092 0.000 2.150 196 N CA 0.583 53.686 53.050 0.088 0.000 2.698 196 N CB -0.136 38.391 38.487 0.067 0.000 0.443 196 N HN 0.336 nan 8.380 nan 0.000 0.615 197 R N 2.163 122.724 120.500 0.101 0.000 3.372 197 R HA 0.221 4.561 4.340 0.000 0.000 0.150 197 R C 1.489 177.857 176.300 0.114 0.000 0.739 197 R CA 0.830 56.993 56.100 0.105 0.000 1.041 197 R CB 0.531 30.894 30.300 0.105 0.000 1.530 197 R HN 0.704 nan 8.270 nan 0.000 0.534 198 R N -1.961 118.621 120.500 0.138 0.000 4.379 198 R HA 0.103 4.443 4.340 0.000 0.000 0.112 198 R C -0.619 175.845 176.300 0.274 0.000 0.659 198 R CA 0.020 56.217 56.100 0.161 0.000 1.167 198 R CB 1.063 31.436 30.300 0.121 0.000 1.572 198 R HN 0.167 nan 8.270 nan 0.000 0.426 199 W N 1.237 122.552 121.300 0.025 0.000 3.077 199 W HA -0.117 4.543 4.660 0.000 0.000 0.454 199 W C -1.511 175.018 176.519 0.016 0.000 1.732 199 W CA 0.661 58.017 57.345 0.018 0.000 0.460 199 W CB -0.864 28.606 29.460 0.017 0.000 2.859 199 W HN 0.397 nan 8.180 nan 0.000 0.417 200 T N 2.815 117.170 114.554 -0.331 0.000 3.524 200 T HA -0.014 4.337 4.350 0.000 0.000 0.300 200 T C 0.402 174.896 174.700 -0.343 0.000 0.872 200 T CA 0.803 62.579 62.100 -0.540 0.000 0.888 200 T CB -0.162 67.878 68.868 -1.381 0.000 1.216 200 T HN 0.376 nan 8.240 nan 0.000 0.724 201 Q N 1.561 121.234 119.800 -0.211 0.000 2.469 201 Q HA 0.477 4.817 4.340 0.000 0.000 0.279 201 Q C 0.003 175.949 176.000 -0.090 0.000 1.097 201 Q CA 0.183 55.909 55.803 -0.127 0.000 0.951 201 Q CB 0.303 29.001 28.738 -0.067 0.000 1.297 201 Q HN 0.243 nan 8.270 nan 0.000 0.465 202 R N -0.144 120.316 120.500 -0.066 0.000 2.787 202 R HA 0.542 4.882 4.340 0.000 0.000 0.271 202 R C -1.019 175.281 176.300 0.000 0.000 0.993 202 R CA -0.847 55.226 56.100 -0.044 0.000 0.993 202 R CB 1.121 31.385 30.300 -0.060 0.000 1.155 202 R HN 0.697 nan 8.270 nan 0.000 0.486 203 R N 0.089 120.606 120.500 0.029 0.000 2.560 203 R HA 0.516 4.856 4.340 0.000 0.000 0.270 203 R C 0.522 176.910 176.300 0.147 0.000 1.074 203 R CA 0.159 56.301 56.100 0.070 0.000 1.140 203 R CB 0.752 31.099 30.300 0.077 0.000 1.073 203 R HN 0.825 nan 8.270 nan 0.000 0.527 204 G N 1.018 109.888 108.800 0.116 0.000 2.773 204 G HA2 0.495 4.455 3.960 0.000 0.000 0.186 204 G HA3 0.495 4.455 3.960 0.000 0.000 0.186 204 G C -2.275 172.674 174.900 0.083 0.000 1.411 204 G CA -0.898 44.274 45.100 0.120 0.000 1.054 204 G HN 0.459 nan 8.290 nan 0.000 0.579 205 P HA 0.498 nan 4.420 nan 0.000 0.287 205 P C -1.260 175.913 177.300 -0.213 0.000 1.296 205 P CA -0.586 62.373 63.100 -0.236 0.000 0.811 205 P CB 1.910 33.286 31.700 -0.540 0.000 1.211 206 L N 0.005 121.052 121.223 -0.293 0.000 2.342 206 L HA 0.568 4.909 4.340 0.000 0.000 0.271 206 L C -1.059 175.604 176.870 -0.344 0.000 1.008 206 L CA -0.800 53.881 54.840 -0.266 0.000 0.818 206 L CB 1.870 43.770 42.059 -0.264 0.000 1.296 206 L HN 0.061 nan 8.230 nan 0.000 0.427 207 V N 4.211 123.961 119.914 -0.273 0.000 2.680 207 V HA 0.784 4.904 4.120 0.000 0.000 0.309 207 V C -0.814 175.143 176.094 -0.229 0.000 1.052 207 V CA -0.634 61.517 62.300 -0.249 0.000 0.908 207 V CB 2.077 33.809 31.823 -0.153 0.000 1.001 207 V HN 0.587 nan 8.190 nan 0.000 0.431 208 V N 3.536 123.324 119.914 -0.210 0.000 2.971 208 V HA 0.663 4.783 4.120 0.000 0.000 0.309 208 V C -1.362 174.827 176.094 0.159 0.000 1.130 208 V CA -0.619 61.615 62.300 -0.110 0.000 0.964 208 V CB 2.195 33.800 31.823 -0.363 0.000 1.029 208 V HN 0.780 nan 8.190 nan 0.000 0.427 209 Y N 1.295 121.626 120.300 0.053 0.000 2.689 209 Y HA 0.822 5.372 4.550 0.000 0.000 0.333 209 Y C 0.304 176.267 175.900 0.105 0.000 1.190 209 Y CA -0.609 57.546 58.100 0.093 0.000 1.063 209 Y CB 1.882 40.371 38.460 0.050 0.000 1.294 209 Y HN 0.606 nan 8.280 nan 0.000 0.466 210 A N 0.790 123.496 122.820 -0.189 0.000 1.999 210 A HA 0.277 4.598 4.320 0.000 0.000 0.200 210 A C 1.159 178.593 177.584 -0.249 0.000 1.363 210 A CA 0.519 52.498 52.037 -0.098 0.000 0.844 210 A CB 0.007 19.041 19.000 0.055 0.000 0.954 210 A HN 0.757 nan 8.150 nan 0.000 0.481 211 E N 0.509 120.394 120.200 -0.526 0.000 2.797 211 E HA 0.093 4.443 4.350 0.000 0.000 0.315 211 E C 0.130 176.567 176.600 -0.272 0.000 0.666 211 E CA 0.139 56.344 56.400 -0.324 0.000 1.587 211 E CB -0.210 29.316 29.700 -0.291 0.000 1.775 211 E HN 0.624 nan 8.360 nan 0.000 0.522 212 D N 0.800 121.040 120.400 -0.267 0.000 3.251 212 D HA -0.290 4.350 4.640 0.000 0.000 0.188 212 D C -0.480 175.761 176.300 -0.099 0.000 1.339 212 D CA 1.134 55.031 54.000 -0.172 0.000 1.010 212 D CB -1.169 39.510 40.800 -0.202 0.000 0.577 212 D HN 0.212 nan 8.370 nan 0.000 0.623 213 N N 0.846 119.509 118.700 -0.062 0.000 2.479 213 N HA 0.444 5.184 4.740 0.000 0.000 0.257 213 N C 0.702 176.204 175.510 -0.012 0.000 1.232 213 N CA 0.976 54.006 53.050 -0.033 0.000 0.920 213 N CB 0.621 39.097 38.487 -0.018 0.000 1.105 213 N HN 0.806 nan 8.380 nan 0.000 0.444 214 G N 2.364 111.172 108.800 0.015 0.000 2.372 214 G HA2 -0.288 3.673 3.960 0.000 0.000 0.290 214 G HA3 -0.288 3.673 3.960 0.000 0.000 0.290 214 G C 0.153 175.084 174.900 0.051 0.000 0.965 214 G CA -0.220 44.910 45.100 0.050 0.000 1.263 214 G HN 0.749 nan 8.290 nan 0.000 0.498 215 I N -1.878 118.708 120.570 0.026 0.000 2.727 215 I HA -0.243 3.927 4.170 0.000 0.000 0.127 215 I C 1.429 177.554 176.117 0.012 0.000 0.882 215 I CA 1.011 62.318 61.300 0.012 0.000 2.785 215 I CB -1.298 36.702 38.000 0.000 0.000 0.548 215 I HN 0.520 nan 8.210 nan 0.000 0.352 216 V N 2.660 122.583 119.914 0.017 0.000 3.420 216 V HA 0.363 4.483 4.120 0.000 0.000 0.295 216 V C 1.349 177.448 176.094 0.008 0.000 1.201 216 V CA -0.463 61.845 62.300 0.013 0.000 0.995 216 V CB 1.356 33.190 31.823 0.019 0.000 1.244 216 V HN 0.582 nan 8.190 nan 0.000 0.466 217 K N -0.093 120.311 120.400 0.007 0.000 2.097 217 K HA 0.057 4.377 4.320 0.000 0.000 0.206 217 K C 1.651 178.252 176.600 0.003 0.000 1.049 217 K CA 1.790 58.079 56.287 0.004 0.000 0.933 217 K CB -0.398 32.105 32.500 0.004 0.000 0.717 217 K HN 0.894 nan 8.250 nan 0.000 0.442 218 A N -0.152 122.671 122.820 0.005 0.000 2.390 218 A HA 0.230 4.550 4.320 0.000 0.000 0.232 218 A C 1.413 178.999 177.584 0.002 0.000 1.233 218 A CA -0.232 51.807 52.037 0.003 0.000 0.907 218 A CB 0.123 19.126 19.000 0.005 0.000 0.967 218 A HN 0.203 nan 8.150 nan 0.000 0.512 219 L N -0.576 120.649 121.223 0.004 0.000 2.418 219 L HA 0.127 4.467 4.340 0.000 0.000 0.218 219 L C 1.458 178.325 176.870 -0.006 0.000 1.125 219 L CA 0.137 54.978 54.840 0.001 0.000 0.835 219 L CB -0.113 41.951 42.059 0.008 0.000 0.953 219 L HN 0.363 nan 8.230 nan 0.000 0.454 220 R N 1.933 122.430 120.500 -0.004 0.000 2.442 220 R HA 0.083 4.423 4.340 0.000 0.000 0.291 220 R C -0.621 175.675 176.300 -0.008 0.000 1.069 220 R CA -0.034 56.061 56.100 -0.008 0.000 1.022 220 R CB 0.276 30.573 30.300 -0.006 0.000 0.976 220 R HN 0.245 nan 8.270 nan 0.000 0.443 221 N N 1.189 119.883 118.700 -0.010 0.000 4.312 221 N HA -0.183 4.557 4.740 0.000 0.000 0.332 221 N C -1.676 173.827 175.510 -0.012 0.000 2.112 221 N CA 0.845 53.889 53.050 -0.010 0.000 2.940 221 N CB -0.243 38.240 38.487 -0.007 0.000 0.336 221 N HN 0.442 nan 8.380 nan 0.000 0.750 222 V N 0.074 119.979 119.914 -0.014 0.000 2.199 222 V HA 0.016 4.136 4.120 0.000 0.000 0.301 222 V C -2.488 173.593 176.094 -0.022 0.000 1.700 222 V CA -1.068 61.221 62.300 -0.018 0.000 0.772 222 V CB 1.406 33.217 31.823 -0.020 0.000 1.258 222 V HN 0.757 nan 8.190 nan 0.000 0.361 223 P HA 0.533 nan 4.420 nan 0.000 0.297 223 P C 0.691 177.980 177.300 -0.018 0.000 1.331 223 P CA 0.928 64.016 63.100 -0.020 0.000 0.803 223 P CB 1.290 32.977 31.700 -0.022 0.000 0.929 224 G N 1.945 110.738 108.800 -0.012 0.000 2.176 224 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 224 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 224 G C 0.018 174.908 174.900 -0.016 0.000 0.979 224 G CA 0.026 45.124 45.100 -0.003 0.000 0.641 224 G HN 0.614 nan 8.290 nan 0.000 0.530 225 V N 0.635 120.529 119.914 -0.033 0.000 2.834 225 V HA 0.689 4.809 4.120 0.000 0.000 0.301 225 V C 0.329 176.393 176.094 -0.052 0.000 1.066 225 V CA -0.082 62.184 62.300 -0.057 0.000 1.052 225 V CB 1.577 33.362 31.823 -0.063 0.000 1.021 225 V HN 0.399 nan 8.190 nan 0.000 0.480 226 E N 2.122 122.279 120.200 -0.071 0.000 2.416 226 E HA 0.639 4.989 4.350 0.000 0.000 0.273 226 E C -1.463 175.088 176.600 -0.081 0.000 0.935 226 E CA -0.733 55.630 56.400 -0.063 0.000 0.784 226 E CB 2.560 32.226 29.700 -0.057 0.000 1.301 226 E HN 0.662 nan 8.360 nan 0.000 0.454 227 T N 0.517 115.033 114.554 -0.063 0.000 2.952 227 T HA 0.742 5.092 4.350 0.000 0.000 0.305 227 T C -1.213 173.458 174.700 -0.049 0.000 1.064 227 T CA -0.627 61.438 62.100 -0.058 0.000 1.008 227 T CB 1.646 70.496 68.868 -0.030 0.000 1.078 227 T HN 0.580 nan 8.240 nan 0.000 0.459 228 A N 2.596 125.386 122.820 -0.050 0.000 2.567 228 A HA 0.883 5.204 4.320 0.000 0.000 0.289 228 A C -1.333 176.244 177.584 -0.011 0.000 1.177 228 A CA -0.854 51.159 52.037 -0.040 0.000 0.694 228 A CB 1.554 20.513 19.000 -0.069 0.000 1.292 228 A HN 0.713 nan 8.150 nan 0.000 0.425 229 N N -1.184 117.521 118.700 0.008 0.000 2.405 229 N HA 0.435 5.175 4.740 0.000 0.000 0.285 229 N C 0.687 176.244 175.510 0.079 0.000 1.262 229 N CA 0.164 53.233 53.050 0.031 0.000 0.773 229 N CB 2.236 40.722 38.487 -0.000 0.000 1.490 229 N HN 0.774 nan 8.380 nan 0.000 0.486 230 V N -0.795 119.189 119.914 0.117 0.000 2.951 230 V HA 0.169 4.289 4.120 0.000 0.000 0.255 230 V C 1.813 177.965 176.094 0.098 0.000 1.088 230 V CA 1.493 63.894 62.300 0.169 0.000 1.109 230 V CB -0.689 31.255 31.823 0.203 0.000 0.724 230 V HN 0.646 nan 8.190 nan 0.000 0.471 231 A N 1.631 124.482 122.820 0.050 0.000 1.897 231 A HA 0.157 4.477 4.320 0.000 0.000 0.215 231 A C 1.580 179.180 177.584 0.027 0.000 1.181 231 A CA 1.303 53.357 52.037 0.027 0.000 0.620 231 A CB -0.513 18.489 19.000 0.004 0.000 0.821 231 A HN 1.001 nan 8.150 nan 0.000 0.443 232 S N -0.240 115.475 115.700 0.025 0.000 2.756 232 S HA 0.686 5.156 4.470 0.000 0.000 0.303 232 S C -0.677 173.936 174.600 0.022 0.000 1.135 232 S CA -0.502 57.708 58.200 0.017 0.000 1.066 232 S CB 0.640 63.842 63.200 0.003 0.000 1.008 232 S HN 1.033 nan 8.310 nan 0.000 0.482 233 L N 0.364 121.604 121.223 0.028 0.000 2.775 233 L HA 0.862 5.202 4.340 0.000 0.000 0.263 233 L C -1.786 175.101 176.870 0.027 0.000 1.017 233 L CA -1.178 53.677 54.840 0.025 0.000 0.891 233 L CB 1.718 43.800 42.059 0.039 0.000 1.482 233 L HN 0.753 nan 8.230 nan 0.000 0.410 234 N N -0.587 118.126 118.700 0.022 0.000 3.020 234 N HA 0.429 5.169 4.740 0.000 0.000 0.248 234 N C -0.661 174.871 175.510 0.038 0.000 1.480 234 N CA -1.025 52.040 53.050 0.026 0.000 0.874 234 N CB 1.506 39.998 38.487 0.010 0.000 1.433 234 N HN 0.739 nan 8.380 nan 0.000 0.530 235 L N 0.051 121.311 121.223 0.062 0.000 2.591 235 L HA 0.252 4.592 4.340 0.000 0.000 0.228 235 L C 0.652 177.616 176.870 0.155 0.000 1.133 235 L CA 0.244 55.139 54.840 0.091 0.000 0.880 235 L CB -0.306 41.825 42.059 0.119 0.000 1.033 235 L HN 0.535 nan 8.230 nan 0.000 0.450 236 L N -1.222 120.096 121.223 0.158 0.000 2.418 236 L HA -0.058 4.282 4.340 0.000 0.000 0.218 236 L C 2.104 179.022 176.870 0.080 0.000 1.125 236 L CA 1.149 56.114 54.840 0.208 0.000 0.835 236 L CB -0.289 41.845 42.059 0.126 0.000 0.953 236 L HN 0.233 nan 8.230 nan 0.000 0.454 237 Q N -1.409 118.408 119.800 0.029 0.000 2.350 237 Q HA 0.158 4.498 4.340 0.000 0.000 0.225 237 Q C 1.201 177.179 176.000 -0.036 0.000 0.878 237 Q CA 0.196 55.991 55.803 -0.013 0.000 0.935 237 Q CB 0.505 29.224 28.738 -0.032 0.000 1.099 237 Q HN 0.302 nan 8.270 nan 0.000 0.527 238 L N -0.879 120.331 121.223 -0.022 0.000 2.693 238 L HA 0.359 4.700 4.340 0.000 0.000 0.235 238 L C 0.017 176.865 176.870 -0.037 0.000 1.127 238 L CA 0.150 54.973 54.840 -0.029 0.000 0.914 238 L CB 1.301 43.359 42.059 -0.003 0.000 1.193 238 L HN 0.009 nan 8.230 nan 0.000 0.502 239 A N 0.019 122.794 122.820 -0.075 0.000 2.100 239 A HA 0.385 4.705 4.320 0.000 0.000 0.249 239 A C -2.750 174.632 177.584 -0.337 0.000 1.447 239 A CA -0.580 51.349 52.037 -0.179 0.000 1.397 239 A CB -0.368 18.512 19.000 -0.199 0.000 1.118 239 A HN -0.125 nan 8.150 nan 0.000 0.764 240 P HA 0.330 nan 4.420 nan 0.000 0.262 240 P C 1.168 178.053 177.300 -0.691 0.000 1.199 240 P CA 2.134 65.053 63.100 -0.301 0.000 0.763 240 P CB 0.832 32.486 31.700 -0.078 0.000 0.790 241 G N 3.828 111.935 108.800 -1.155 0.000 2.217 241 G HA2 -0.113 3.847 3.960 0.000 0.000 0.246 241 G HA3 -0.113 3.847 3.960 0.000 0.000 0.246 241 G C 0.602 174.742 174.900 -1.267 0.000 0.990 241 G CA 0.218 44.700 45.100 -1.031 0.000 0.627 241 G HN 1.032 nan 8.290 nan 0.000 0.522 242 A N -0.514 121.485 122.820 -1.369 0.000 3.061 242 A HA -0.135 4.185 4.320 0.000 0.000 0.244 242 A C 0.485 177.836 177.584 -0.387 0.000 1.357 242 A CA 1.717 53.264 52.037 -0.817 0.000 0.889 242 A CB -2.549 15.989 19.000 -0.769 0.000 1.092 242 A HN 2.252 nan 8.150 nan 0.000 0.694 243 H N -0.006 118.944 119.070 -0.200 0.000 2.432 243 H HA 0.507 5.064 4.556 0.000 0.000 0.226 243 H C 0.615 175.892 175.328 -0.085 0.000 1.634 243 H CA -0.266 55.722 56.048 -0.100 0.000 1.253 243 H CB -1.136 28.571 29.762 -0.092 0.000 1.584 243 H HN 0.892 nan 8.280 nan 0.000 0.545 244 L N -0.613 120.584 121.223 -0.044 0.000 2.870 244 L HA 0.054 4.394 4.340 0.000 0.000 0.330 244 L C 0.905 177.791 176.870 0.026 0.000 1.240 244 L CA 1.257 56.085 54.840 -0.021 0.000 0.847 244 L CB -0.083 41.975 42.059 -0.001 0.000 1.111 244 L HN 0.747 nan 8.230 nan 0.000 0.542 245 G N 1.337 110.163 108.800 0.044 0.000 2.455 245 G HA2 -0.190 3.770 3.960 0.000 0.000 0.169 245 G HA3 -0.190 3.770 3.960 0.000 0.000 0.169 245 G C 0.131 175.134 174.900 0.170 0.000 1.074 245 G CA -0.047 45.106 45.100 0.089 0.000 0.796 245 G HN 1.030 nan 8.290 nan 0.000 0.489 246 R N -0.582 120.016 120.500 0.163 0.000 2.643 246 R HA 0.396 4.736 4.340 0.000 0.000 0.270 246 R C 0.129 176.569 176.300 0.234 0.000 1.061 246 R CA -0.629 55.631 56.100 0.267 0.000 1.107 246 R CB 0.142 30.525 30.300 0.139 0.000 0.999 246 R HN 0.198 nan 8.270 nan 0.000 0.460 247 F N 5.347 125.206 119.950 -0.152 0.000 2.494 247 F HA 0.190 4.717 4.527 0.000 0.000 0.369 247 F C -0.852 174.828 175.800 -0.200 0.000 1.098 247 F CA -0.361 57.458 58.000 -0.302 0.000 1.154 247 F CB 0.266 38.833 39.000 -0.722 0.000 1.103 247 F HN 0.052 nan 8.300 nan 0.000 0.549 248 V N 8.064 127.957 119.914 -0.036 0.000 2.604 248 V HA 0.477 4.598 4.120 0.000 0.000 0.305 248 V C 0.037 175.937 176.094 -0.324 0.000 1.043 248 V CA -0.895 61.236 62.300 -0.282 0.000 0.888 248 V CB 2.106 33.785 31.823 -0.241 0.000 0.995 248 V HN 0.515 nan 8.190 nan 0.000 0.429 249 I N 2.845 123.105 120.570 -0.516 0.000 2.530 249 I HA 0.567 4.737 4.170 0.000 0.000 0.297 249 I C -0.978 174.887 176.117 -0.420 0.000 1.011 249 I CA -0.306 60.794 61.300 -0.333 0.000 1.107 249 I CB 2.117 39.911 38.000 -0.343 0.000 1.285 249 I HN 0.584 nan 8.210 nan 0.000 0.436 250 W N 2.566 123.884 121.300 0.029 0.000 3.017 250 W HA 0.687 5.347 4.660 0.000 0.000 0.341 250 W C -0.648 175.897 176.519 0.044 0.000 1.180 250 W CA -0.402 56.991 57.345 0.080 0.000 1.097 250 W CB 1.737 31.286 29.460 0.149 0.000 1.468 250 W HN 0.153 nan 8.180 nan 0.000 0.584 251 T N 1.077 115.837 114.554 0.344 0.000 2.933 251 T HA 0.198 4.548 4.350 0.000 0.000 0.305 251 T C -0.804 174.020 174.700 0.206 0.000 1.092 251 T CA -0.912 61.263 62.100 0.126 0.000 1.008 251 T CB 1.957 70.749 68.868 -0.127 0.000 1.102 251 T HN 0.118 nan 8.240 nan 0.000 0.469 252 E N 1.111 121.372 120.200 0.100 0.000 2.437 252 E HA 0.379 4.729 4.350 0.000 0.000 0.263 252 E C 0.915 177.651 176.600 0.226 0.000 1.030 252 E CA 0.825 57.301 56.400 0.127 0.000 0.934 252 E CB 0.805 30.540 29.700 0.058 0.000 0.943 252 E HN 0.997 nan 8.360 nan 0.000 0.444 253 A N 1.547 124.491 122.820 0.206 0.000 3.686 253 A HA -0.191 4.130 4.320 0.000 0.000 0.220 253 A C 1.493 179.187 177.584 0.184 0.000 1.167 253 A CA 1.101 53.257 52.037 0.198 0.000 1.575 253 A CB -1.960 17.173 19.000 0.221 0.000 0.948 253 A HN 0.645 nan 8.150 nan 0.000 0.820 254 A N -0.766 122.185 122.820 0.218 0.000 1.898 254 A HA 0.250 4.570 4.320 0.000 0.000 0.216 254 A C 1.742 179.391 177.584 0.107 0.000 1.181 254 A CA 2.022 54.178 52.037 0.199 0.000 0.620 254 A CB -0.600 18.559 19.000 0.265 0.000 0.819 254 A HN 1.678 nan 8.150 nan 0.000 0.442 255 F N 0.809 120.725 119.950 -0.057 0.000 2.075 255 F HA -0.131 4.396 4.527 0.000 0.000 0.297 255 F C 2.565 178.334 175.800 -0.052 0.000 1.113 255 F CA 2.353 60.287 58.000 -0.111 0.000 1.218 255 F CB -0.848 38.071 39.000 -0.136 0.000 0.984 255 F HN 0.206 nan 8.300 nan 0.000 0.472 256 T N -0.476 113.966 114.554 -0.187 0.000 2.821 256 T HA -0.182 4.169 4.350 0.000 0.000 0.267 256 T C 2.158 176.727 174.700 -0.217 0.000 1.046 256 T CA 1.746 63.672 62.100 -0.291 0.000 1.139 256 T CB -0.350 68.490 68.868 -0.047 0.000 0.871 256 T HN 0.332 nan 8.240 nan 0.000 0.454 257 K N -0.237 120.103 120.400 -0.100 0.000 2.062 257 K HA 0.019 4.339 4.320 0.000 0.000 0.205 257 K C 2.196 178.758 176.600 -0.064 0.000 1.051 257 K CA 0.973 57.226 56.287 -0.057 0.000 0.941 257 K CB -0.278 32.219 32.500 -0.006 0.000 0.719 257 K HN 0.259 nan 8.250 nan 0.000 0.440 258 L N 1.519 122.699 121.223 -0.071 0.000 2.056 258 L HA -0.139 4.201 4.340 0.000 0.000 0.207 258 L C 1.672 178.481 176.870 -0.102 0.000 1.078 258 L CA 2.007 56.819 54.840 -0.047 0.000 0.749 258 L CB -0.571 41.486 42.059 -0.005 0.000 0.901 258 L HN 0.212 nan 8.230 nan 0.000 0.433 259 D N -1.022 119.233 120.400 -0.243 0.000 2.117 259 D HA -0.187 4.453 4.640 0.000 0.000 0.197 259 D C 1.070 177.277 176.300 -0.154 0.000 0.987 259 D CA 0.708 54.542 54.000 -0.277 0.000 0.829 259 D CB -0.040 40.402 40.800 -0.598 0.000 0.961 259 D HN 0.207 nan 8.370 nan 0.000 0.460 260 Q N 0.516 120.237 119.800 -0.132 0.000 2.307 260 Q HA 0.316 4.656 4.340 0.000 0.000 0.259 260 Q C -0.944 175.050 176.000 -0.010 0.000 0.998 260 Q CA -0.340 55.427 55.803 -0.061 0.000 0.923 260 Q CB 0.928 29.631 28.738 -0.057 0.000 1.196 260 Q HN 0.163 nan 8.270 nan 0.000 0.416 261 V N 1.512 121.448 119.914 0.036 0.000 3.087 261 V HA 0.774 4.894 4.120 0.000 0.000 0.306 261 V C -1.430 174.775 176.094 0.185 0.000 1.187 261 V CA -1.069 61.273 62.300 0.071 0.000 0.999 261 V CB 2.464 34.307 31.823 0.032 0.000 1.049 261 V HN 0.848 nan 8.190 nan 0.000 0.431 262 W N 3.175 124.451 121.300 -0.040 0.000 1.980 262 W HA 0.569 5.229 4.660 0.000 0.000 0.290 262 W C 0.246 176.740 176.519 -0.041 0.000 1.049 262 W CA 0.762 58.084 57.345 -0.039 0.000 0.883 262 W CB 0.442 29.881 29.460 -0.035 0.000 0.736 262 W HN 2.003 nan 8.180 nan 0.000 0.241 263 G N 2.346 110.929 108.800 -0.362 0.000 2.752 263 G HA2 0.352 4.312 3.960 0.000 0.000 0.234 263 G HA3 0.352 4.312 3.960 0.000 0.000 0.234 263 G C -0.133 174.637 174.900 -0.216 0.000 1.367 263 G CA 0.377 45.346 45.100 -0.218 0.000 0.879 263 G HN 2.048 nan 8.290 nan 0.000 0.563 264 S N -1.190 114.452 115.700 -0.097 0.000 2.269 264 S HA 0.528 4.998 4.470 0.000 0.000 0.310 264 S C -1.181 173.383 174.600 -0.060 0.000 0.761 264 S CA 0.433 58.618 58.200 -0.026 0.000 0.849 264 S CB 1.310 64.499 63.200 -0.017 0.000 1.204 264 S HN 2.171 nan 8.310 nan 0.000 0.443 265 E N 0.512 120.695 120.200 -0.028 0.000 2.935 265 E HA 0.681 5.031 4.350 0.000 0.000 0.321 265 E C -1.283 175.322 176.600 0.008 0.000 1.070 265 E CA 0.161 56.532 56.400 -0.048 0.000 0.882 265 E CB 1.727 31.350 29.700 -0.129 0.000 1.224 265 E HN 0.805 nan 8.360 nan 0.000 0.445 266 T N 1.493 116.071 114.554 0.040 0.000 2.802 266 T HA 0.442 4.792 4.350 0.000 0.000 0.311 266 T C -1.254 173.494 174.700 0.080 0.000 1.405 266 T CA -0.151 61.983 62.100 0.056 0.000 1.016 266 T CB 1.191 70.089 68.868 0.051 0.000 1.352 266 T HN 0.486 nan 8.240 nan 0.000 0.498 267 V N 2.420 122.381 119.914 0.078 0.000 2.763 267 V HA 0.634 4.754 4.120 0.000 0.000 0.306 267 V C 0.148 176.288 176.094 0.077 0.000 1.059 267 V CA 1.109 63.459 62.300 0.084 0.000 1.138 267 V CB 0.225 32.096 31.823 0.079 0.000 0.940 267 V HN 1.202 nan 8.190 nan 0.000 0.489 268 A N 4.865 127.731 122.820 0.076 0.000 2.594 268 A HA 0.826 5.146 4.320 0.000 0.000 0.295 268 A C -0.650 176.965 177.584 0.052 0.000 1.071 268 A CA 0.066 52.140 52.037 0.062 0.000 0.685 268 A CB 2.131 21.170 19.000 0.065 0.000 1.285 268 A HN 1.248 nan 8.150 nan 0.000 0.405 269 S N 0.000 115.724 115.700 0.040 0.000 2.498 269 S HA 0.000 4.470 4.470 0.000 0.000 0.327 269 S CA 0.000 58.219 58.200 0.032 0.000 1.107 269 S CB 0.000 63.221 63.200 0.034 0.000 0.593 269 S HN 0.000 nan 8.310 nan 0.000 0.517